CSDB monomer namespace
The table lists residues present in the database and their occurencies.
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to view occurencies and atomic patterns for different forms of each residue.
Column explanations are below the table.
To view a list of supported residue and superclass names (including those not present in the database) click here: Residue subdatabase dump
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| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
 ANY | * | 200 | 111 | superclass: any residue | ||
| ANY | 200 | 111 |  <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| Subst1 | * | 780 | 693 | @Subst1 | alias: another substituent | |
| putrescine nicotinic acid acacic acid < untitled 0 > (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amine 6-hydroxyhexanoic acid cis-p-coumaric acid hexahydroxydiphenic acid oleuropein aglycon core (3S,5S,6R)-3,5-dihydroxy-6-methyloctanoic acid sordaricin 2β,23-dihydroxy-acacic acid tyrosol (2R,3S)-3-phenylisoserine 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid cis-cinnamic acid 10-hydroxy-oleuropein aglycon core 3-(3,4-dihydroxyphenyl)-propionic acid echinocystic acid hydroxypyridylhomothreonine presenegenin uracil vanillic acid 2-methylhexa-2Z,4E-dienoic acid 3-(4-hydroxyphenyl)-propionic acid 6E,10E,14Z-20-hydroxy-3S-geranyllinalool fusicoccin Q aglycon O-antigen 2-methylhexa-2Z,4Z-dienoic acid 2R,31-dihydroxy dotriacontanoic acid 3-hydroxyasparagine, BHN 3-phenylpropanoic acid 5-(hydroxymethyl)benzene-1,3-diol 6R-linalool acacic acid 21,28-lactone fusicoccin A aglycon pregn-6-ene-3,5,8,12,14,17,20-heptol (Z)-2-hexenoic acid 2,4-dinitrophenol 2,6-dimethyl-6-hydroxy-octa-2E,7-dienoic acid 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid 3,3-dimethylacrylic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid crotonic acid foliamenthic acid oleoside aglycon p-hydroxyphenylacetic acid sordaricin B syringic acid threo-syringoylglycerol (+)-simulanol (1S,2S,3R,4S)-3-(hydroxymethyl)-2-((R)-1-hydroxypropan-2-yl)-4-methylcyclopentan-1-ol (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (R)-1-(4-hydroxyphenyl)ethane-1,2-diol (Z)-3-methylpent-2-enedioic acid 2,4-dihydroxyhexanedioic acid 2-methylhexa-2E,4E-dienoic acid 3,4,5-trihydroxysalicylic acid 3-methylcrotonic acid 3S-amino-nonadec-1,2(E)-ene-4S,5R-diol 4-formyl-4-imidazolin-2-one 4-hydroxy-2-Methylenebutanoic acid 6,7-dihydrofoliamenthic acid 6S-menthiafolic acid dicrotalic acid inosine machaerinic acid O-polysaccharide oleanolic acid peptidoglycan quillaic acid trimethylsilanol (-)-quinic acid (1S,2R,3S,4S)-3-(hydroxymethyl)-4-((R)-1-hydroxypropan-2-yl)-2-methylcyclopentan-1-ol (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (2S,3R,4R)-4-hydroxysphinganine-C18 (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (S)-1-(4-hydroxyphenyl)ethane-1,2-diol (S)-3,4-dihydroxy-2-methylenebutanoic acid (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid 1,6-diaminohexane 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 2-((S)-oxiran-2-yl)propane-1,2-diol 2-ethylacrylic acid 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid 2-methyl-2-hydroxybutanoic acid 2-methylaminobenzoic acid 2-methylbutanoic acid 2-methylhexa-2E,4Z-dienoic acid 2α,3α,19α,23-tetrahydroxyurs-12-ene-24,28-dioic acid 3,4-dihydroxy-cis-cinnamic acid 3,4-dihydroxybenzoic acid, protocatehuic acid 3-amino-5,6,7-trihydroxy-octadecanoic acid 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid 4-hydroxyphenylacetic acid 5-hydroxymethyluracil 5-methoxy-trans-dihydrodehydrodiconiferyl alcohol 5-methyluracil 5-pentylbenzene-1,3-diol 6-((biotynoyl)amino)hexanoic acid (amide) 6-amino-hexanol 6Z-foliamenthic acid alaninol cyclopentane derivative cytosine DDMP dithiohexanol entagenic acid euphorbin A aglycon 1 furan-2-carboxylic acid gonocaryoside E core aglycon hexa-2Z,4E-dienoic acid icariside B1 aglycone ISIR-050 aglycon isorhamnetin latifolicinin C acid loganic acid aglycon medicagenic acid O7 antigen pinoresinol salicortin scyllo-quercitol secologanin aglycon diacetal < untitled 1 > < untitled 2 > tetraphyllin B aglycon tyramine zanhic acid β-sitosterol ((4S,4'S,5R)-2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolan)]-5-yl)methanol (+)-pinoresinol (1R,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol (1R,2S,5S)-2-((S)-1-carboxy-2-hydroxyethyl)-5-methylcyclopentane-1-carboxylic acid (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetraol (23R,25R)-spirost-5-ene-1,3,23-triol (2E)-3,4-dimethyl-2-pentenoic acid (2E,4E)-7-hydroxydeca-2,4-dienoic acid (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (2E,4E,8E,10E)-7-hydroxy-8-methyltetradeca-2,4,8,10-tetraenoic acid (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (2R,3R)-2-methylbutane-1,2,3-triol (2R,3S)-sphinganine-C23 (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,4S,6R)-6-methyldihydro-2H-pyran-2,3,3,4(4H)-tetraol (2R,6S)-2-hydroxy-6-methyl-2H-pyran-5-one (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (2S)-4-amino-2-hydroxybutanoic acid (2S)-sphinganine-C23 (2S,3R)-8-methyl-4E,7E-sphingadienine-C17 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C13 (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (2S,3R,7E)-7-methyl-7-sphingenine-C11 (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (E)-hex-2-enoic acid (Z)-hex-2-enoic acid 1,2-diaminocyclobutene-3,4-dione 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-phthioceranol 13-cis-crocetin 16-O-demethyl 3-epifusicoccin J aglycon 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-butanediol 2,3-dihydroxy-3-methylbutanoic acid 2,3-dihydroxy-undec-4-enoic acid 2,4-decadienoic acid 2,5,7-trihydroxy-2-methylchroman-4-one 2,5-dihydroxyterephthalic acid 2,6-dihydroxybenzoic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-amino-6-methyldec-6-en-1-ol 2-aminoheptanedioic acid, 2-aminopimelic acid 2-deoxy-streptamine 2-hydroxy-2-ethylmalonic acid 2-hydroxyheptadec-3E-enoic acid 2-hydroxyhexadec-3-enamidic acid 2-hydroxyhexadec-3-enoic acid 2-methylbut-3-en-2-ol 2-tetradecyl-hexadecanol 23,24-dihydroxyneoruscogenin 2R-hydroxy-pentadec-3E-enoic acid 2R-hydroxynonadecanoic acid 3,3',5-trihydroxy-2-biphenylcarboxylic acid 3,4,5-trihydroxytoluene 3,4-dihydroxybenzoic acid 3,5-dihydroxy-6-amino-hexanoic acid 3-(carboxymethoxy)-2,3-dihydroxypropanoic acid 3-amino-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one 3-aminobutyric acid 3-aminopropanoic acid 3-formyl-rifamycin SV 3-hydroxy-6-oxo-1,4-dioxane-2-carboxylic acid 3-hydroxyheneicosanoic acid 3-methylbut-2-en-1-ol 3-[(2-aminoethyl)sulfanyl]propan-1-ol 3-α-hydroxyfusicoccin J aglycon 30-norolean-12,20(29)-dien-3β-ol-28-oic acid 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol 4,14-dihydroxyhypocretenoic acid 4,6-dimethyl-2-hydroxypyrimidine 4-(2,4,22-trihydroxy-21-methyl)tetracosylphenol 4-(2-hydroxypropyl)-2,6-dimethoxyphenol 4-bromobenzoic acid 4-decenoic acid 4-methyl-5-hydroxyvaleric acid 5,7-dihydroxy-2-methyl-4H-chromen-4-one 5-(hydroxymethyl)benzene-1,2,3-triol 5-aminopentanol 5-hydroxypentanoic acid 5-hydroxypyrogallol 6-hydroxyluteolin 6-phenyl-1-aminohexane 6R,9R-dihydroxy-3-keto-ionol-4-ene 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid 8-epikingisidic acid aglycon 8-hydroxy-2-deoxyguanosine A amycolamicin aglycon 1 Ara, Rha, Gal, Glc, Ara-Ara, Ara-Ara-Ara, Ara-Hex, Hex-Hex, Hex-Hex-Hex ascosteroside C aglycon B barrigenol R1 bis(3,4-dihydroxyphenyl)methandiol C31-HPA C31PA C34-HPA carnemycin H aglycon coniferol deacetylfusicoccin A aglycon deoxyloganic acid aglycon dithioethanol eriodictyol erythro-guaiacylglycerol eustomoside aglycon FC-THF aglycon fusicoccin aglycon fusicoccin H aglycon fusicoccin R aglycon gabosine E galactan (ID 31427) galactan or arabinogalactan gaudichaudioside A aglycone gaudichaudioside D aglycone glutaminol guaiacylglycerol hastatoside aglycon hexa-2E,4Z-dienoic acid hydroxytyrosol ID116250/ID116251/ID116252 indole-3-carboxylic acid ISIR-005 aglycon iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) lisianthioside aglycon maltol menthiafolic acid methyl 2-acetoxy-3-hydroxy-3-(2-methoxy-2-oxoethoxy)propanoate methyl 2S-hydroxy-2-methylmalonate mussaendoside A aglycon mussaenosidic acid aglycon N-cyclohexylglycine neuraminic acid 1,5-lactam O-antigen (ID11207) O-linked carbamic acid olean-12-en-28-al-3β,22β,24-triol oleuropein aglycon core =SMILES O{1}[C@@H]1/C([C@@H](C{7}C(O)=O)C(C(OC)=O)=CO1)=C/C oleuropein aglycon core isomer phosphamide prenol propane-1,2-diol salicyl alcohol sebacic acid shanzhiside aglycon SILES O{1}C{2}CO < untitled 3 > < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > spermidine stillingic acid streptamine TBDPS tetraphyllin A aglycon threo-guaiacylglycerol trans-crotonic acid trifluoroacetic acid β-D-1-deoxy-amicetose β-hydroxyhastatoside aglycon | 28 24 23 20 18 17 17 15 15 12 12 11 11 10 10 9 7 7 7 7 7 7 7 6 6 6 6 6 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES N{1}CCCCN SMILES O={1}C(O)C1=CN=CC=C1 SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5 SMILES N/C1=C(C(=O)O)/C(=O){5}C(O)CC1=O SMILES {2}NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO SMILES {19}NCCOCCOCCOCCOCCOCCOCCC(=O)NCC{1}CO SMILES O={2}C(O)CCCC{1}CO SMILES {6}C(O)CCCC{1}C(=O)O SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1 SMILES O{3}C1={4}C(O){5}C(O)=C(C2={55}C(O){54}C(O)={53}C(O)C=C2{57}C(O)=O)C({7}C(O)=O)=C1 SMILES C/C=C1[C@H](C{7}C(O)=O)C(C(OC)=O)=CO{1}[C@H]\1O SMILES CC[C@@H](C){5}[C@@H](O)C{3}[C@H](O)C{1}C(O)=O SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4 SMILES C[C@]12C{2}[C@H](O){3}[C@H](O)[C@]({23}CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}C(O)=O)[C@H]4CC(C)(C){21}[C@@H](O)C5 SMILES O{8}CCC1=CC={4}C(O)C=C1 SMILES N{7}[C@@H](c1ccccc1)[C@@H](O){9}C(=O)O SMILES CCC(C)CC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES O={9}C(O)/C=C\C1=CC=CC=C1 SMILES COC(=O)/C1=C/O{1}[C@@H](O)/C(=C/{10}CO)C1C{7}C(=O)O SMILES O={9}C(O)CCC1=CC={4}C(O){3}C(O)=C1 SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES C[C@@H]([C@H](N){1}C(N)=O)[C@H](O)c1ccc(O)cn1 SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5 SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES COC1=CC({7}C(O)=O)=CC={4}C1O SMILES C/C=C/C=C(/C)\{1}C(=O)O SMILES O={9}C(O)CCC1=CC={4}C(O)C=C1 SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C({20}CO)/C SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES C/C=C\C=C(/C)\{1}C(=O)O SMILES C\C=C/C=C(/C)\{1}C(=O)O SMILES C{31}C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC{2}[C@@H](O){1}C(O)=O SMILES NC(=O)C(O){2}[C@H](N){1}C(=O)O SMILES O={1}C(CCC1=CC=CC=C1)O SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES C/C(C)=C\CC{6}[C@@](C)(O)C=C SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@](COC(C)=O)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] SMILES C{20}C(O){17}[C@]3(O)CC{14}[C@]4(O){8}[C@]2(O)/C=C\{5}[C@@]1(O)C{3}[C@@H](O)CC[C@]1(C)C2C{12}[C@@H](O)[C@]34C SMILES CCC/C=C\{1}C(=O)O SMILES C1=C{1}C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O SMILES O=N(=O)c1cc{1}c(O)c(N(=O)=O)c1 SMILES C=C{6}C(O)(C)CC/C=C(C)/{1}C(O)=O SMILES CCCCC{21}[C@H](O)CCC{17}[C@@H](O){16}[C@@H](O)CCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES O={1}C(O)/C=C(C)/C SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C/C=C/{1}C(O)=O SMILES C/C=C/{1}C(=O)O SMILES O={1}C(O)/C(C)=C/CC/C(C)=C/{8}CO SMILES C/C=C\1{1}[C@H](O)O/C=C({11}C(=O)O)\[C@H]1C{7}C(=O)O SMILES O={1}C(O)CC1=CC={54}C(O)C=C1 SMILES CC(C)/C3=C/[C@@H]2C[C@]4({15}C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2({17}CO)[C@]34{13}C(=O)O SMILES O{4}C(C(OC)=CC({7}C(O)=O)=C1)=C1OC SMILES O{7}[C@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO SMILES COc3cc([C@H]2Oc1c(OC)cc(/C=C/{11}CO)cc1[C@@H]2{8}CO)cc(OC){54}c3O SMILES C[C@@H]1[C@@H]({7}CO)[C@H]([C@@H](C){10}CO){4}[C@@H](O)C1 SMILES O{1}C(/C({9}CO)=C/CC{6}C(C)(O)C=C)=O SMILES O{8}C{7}[C@H](O)c1cc{4}c(O)cc1 SMILES C/C(=C/{1}C(=O)O)/CC(=O)O SMILES C/C(=C/{1}C(=O)O)/C{5}C(=O)O SMILES O=C(O)C{4}C(O)C{2}C(O){1}C(=O)O SMILES C/C=C/C=C(C)/{1}C(=O)O SMILES C\C=C/C=C(/C)/{1}C(=O)O SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1 SMILES O={1}C(O)/C=C(C)/C SMILES {1}C=C{3}[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC SMILES O=Cc1c{1}[nH]c(=O)[nH]1 SMILES C=C(C{4}CO){1}C(=O)O SMILES O={1}C(O)/C(C)=C/CCC(C)C{8}CO SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES O={1}C(O)C{3}C(O)(C)C{5}C(O)=O SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO){1}[C@@H](O)[C@H]3O SMILES O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H]{3}(CO){1}[C@@H](O)[C@H]3O SMILES O{3}[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC({21}[C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C){28}C(O)=O)(C)C)[H])[H])C SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12 SMILES C[Si](C)(C){1}O SMILES C{1}[Si](C)(C)O SMILES O={7}C(O)[C@]1(O)C[C@@H](O)[C@@H](O){3}[C@H](O)C1 SMILES C[C@@H]1[C@@H]({7}CO)[C@H]([C@@H](C){10}CO)C{5}[C@@H]1O SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES C/C(CCCCC)=C\CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES CCCCCCCCCCCCCC{4}[C@@H](O){3}[C@@H](O){2}[C@@H](N){1}CO SMILES O{1}CC(/C(C)=C/CC/C(C)=C/{8}CO)=O SMILES O{8}C{7}[C@@H](O)c1cc{4}c(O)cc1 SMILES C=C({1}C(=O)O){3}[C@H](O){4}CO SMILES C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C){1}C(=O)O SMILES {1}NCCCCCC{6}N SMILES O=C1CCC=C{1}C1(O){7}C(O)=O SMILES 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CC{28}C(O)C(C)CCCCCCCCCCCCCCCC{10}C(O)C{8}C(O)Cc1cc{1}c(O)cc1 SMILES O{4}C1=C(OC)C=C(C{8}C(O)C)C=C1OC SMILES O={7}C(O)c1ccc(Br)cc1 SMILES CCCCC/C=C/CC{1}C(=O)O SMILES CC({5}CO)CC{1}C(=O)O SMILES O=C(C=C(C)O1)C2=C1{8}C={7}C(O)C={5}C2O SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1 SMILES {5}NCCCCC{1}O SMILES O=C(O)CCC{5}CO SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1 SMILES O=C(C1={5}C(O){6}C(O)={7}C(O){8}C=C1O2)C=C2C3=C{53}C(O)={54}C(O)C=C3 SMILES N{1}CCCCCCc1ccccc1 SMILES CC1=CC(CC(C)(C){6}[C@]1(O)/C=C/{9}[C@H](O)C)=O SMILES C/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C[C@@H]1[C@@H]2[C@@H](C({11}C(O)=O)=CO{1}[C@H]2O)CC(O1)=O SMILES Nc3nc1c(n{8}c(O)n1[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]3 SMILES Cc1[nH]c({6}C(=O)O)c(Cl)c1Cl SMILES C=C(CC[C@@H](C)[C@H]1C{15}[C@@H](O)[C@@]2({30}C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC{3}[C@H](O)C(=C)[C@@H]3CC4)C(C)C SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES O{53}C1={54}C(O)C=CC({1}C(O)(O)C2=C{103}C(O)={104}C(O)C=C2)=C1 SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES O{4}C1={3}C{2}C(O)=C({7}C(O)=O)C(CC/C=C/C=C/CCC)=C1 SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O SMILES COC[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({15}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O SMILES O{1}CCSSC{2}CO SMILES O=C1C[C@H](OC2=C1{5}C(O)=C{7}C(O)=C2)C3=C{53}C(O)={54}C(O)C=C3 SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO SMILES O=C1C2=CO{6}[C@@H](O)[C@H]({9}[C@H](O){10}CO){4}[C@]2(O)CCO1 SMILES COC[C@@H]3CCC\4C{8}[C@H](O){9}[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34 SMILES O{16}C[C@@H]1CCC2/C1=C\[C@@]3(C)C({9}[C@H](O){8}[C@@H](O)[C@H]2C)=C([C@@H](C){15}CO)C{12}[C@H]3O SMILES CC(C)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@H]({16}CO)C1=C\[C@@]2(C)CC3 SMILES C[C@@H]({17}CO)/C3=C/2{9}[C@@H](O){8}[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)({16}CO)C1=C\[C@@]2(C){12}[C@@H](O)C3 SMILES O=C1C({7}CO)=C{4}[C@@H](O){3}[C@@H](O){2}[C@@H]1O SMILES C/C(=C\{15}CO)CC/C1=C(C=O)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C SMILES NC(=O)CC{4}C(N){5}CO SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O SMILES C/C=C\C=C\{1}C(=O)O SMILES O{8}CCC1=C{3}C(O)={4}C(O)C=C1 SMILES O={8}C(O)C1=CNC2=CC=CC=C21 SMILES COC[C@@H]2CCC\3C{8}[C@H](O){9}[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23 SMILES CC(C)CCCCC[C@@H](O)C{1}C(O)=O SMILES C=C[C@@H]1[C@@H]2CCOC(C3=CO{1}[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO{51}[C@H]1O)=O)=O SMILES O=C1C=COC(C)={3}C1O SMILES C=CC(C)(O)CC/C=C(\C){1}C(=O)O SMILES O=C(OC)C(OC(C)=O){3}C(O)OCC(OC)=O SMILES O=C(OC){2}[C@@](C)(O){1}C(O)=O SMILES C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)({3}[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O SMILES O={2}C(O)C{1}NC1CCCCC1 SMILES O{2}[C@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1 SMILES C({1}O)(N)=O SMILES C[C@]5(C)C{22}C(O)C4(C=O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]23C)C4C5 SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O SMILES O=P{1}(O)(O)N SMILES C/C(C)=C/{1}CO SMILES C{2}C(O){1}CO SMILES O{2}C1=CC=CC=C1{7}CO SMILES O={1}C(O)CCCCCCCC{10}C(=O)O SMILES C{8}[C@]2(O)C{6}[C@@H](O)C1/C{11}(C(=O)O)=C\O{1}[C@@H](O)C12 SMILES C/C(=C\{1}CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C SMILES CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O){1}O SMILES CCCCCCCCCCC{1}CO SMILES OC{1}C(O)OC(CO)CO SMILES {11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O SMILES N{1}CCCNCCCCN SMILES CCCCC/C=C\C=C\{1}C(=O)O SMILES N[C@H]1{4}[C@H](O){5}[C@@H](O)[C@H](O)[C@@H](N)[C@@H]1O SMILES CC(C)({1}[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C SMILES N#C{1}[C@@]1(O)/C=C\CC1 SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O SMILES C/C=C/{1}C(O)=O SMILES O={1}C(O)C(F)(F)F SMILES C[C@@H](O1){4}[C@@H](O)CC{1}C1 SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(O){5}[C@]12O | ||||
| Subst2 | * | 347 | 325 | @Subst2 | alias: another substituent | |
| spermidine biotine ethyldiamine 2,4,10-trideacetyltaxol A carbamic acid methyl ester 10-hydroxyoleoside aglycon 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid tyrosol 3,4,5-trihydroxysalicylic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid < untitled 0 > uracil (1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2R)-1-hydroxy-2-propanyl]-2-methylcyclopentanol 2-methyl-3-hydroxybutyric acid 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid 3-amino-5,6,7-trihydroxy-octadecanoic acid alaninol isolauric acid jasuroside aglycon proschiwalligenin PA3 (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 1-methylinosine 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid 3,5-dihydroxy-6-methyloctanoic acid 4-formyl-4-imidazolin-2-one 5-hydroxymethyluracil 6S-menthiafolic acid 8-epidesacylcynaropicrin erythro-guaiacylglycerol hydroquinone lipid A sambacoside core structure syringaresinol wedeloside core structure (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (R)-3,7-dimethyloct-6-en-1-ol 1,4-butandiol 125I Bolton-Hunter reagent 2,3-dihydroxy-2-methylbutanoic acid 2,4-dihydroxyphenol 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine 2-methyl-2-butenoic acid 25-hydroxy-hexacosanoic acid 3,4-dihydroxy-cis-cinnamic acid 4-hydroxy-2-methylenebutanoic acid 4-hydroxy-7-nitro-2,1,3-benzoxadiazol 5-(hydroxymethyl)benzene-1,3-diol 5-hydroxypyrogallol 6β-hydroxy-boschnaloside aglycon 7,8-dihydroxycoumarin 9-hydroxy-jasuroside aglycon ajugol aglycon anagalligenin A barrigenol R1 barringtogenol C camelliagenin A cis-p-coumaric acid coniferyl alcohol D-mandelonitrile euphorbin A aglycon 1 inner core isomyristic acid linker loganic acid aglycon maesasaponin core aglycon oleuropein aglycon core isomer pentitol plantarenaloside aglycon presenegenin protoaescigenin putranjivain A aglycon < untitled 1 > < untitled 2 > < untitled 3 > sweroside aglycon threo-guaiacylglycerol thymine uracil-5-carboxylic acid volkenin aglycon β-D-thevetose (+)-1-hydroxy-pinoresinol (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (2S)-liquiritigenin (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,Z)-2-aminoicos-10-ene-1,3,4-triol (3S,4R)-1-aminohexane-3,4-diol (6S,9S)-vomifoliol 1,2S,3,4-tetrahydroisoquinoline-3-carboxylic acid 1,3-propandiol 1,4-diaminobutane 1,5-pentandiol 11-hydroxy-phthioceranol 14-hydroxycretenolide 15-hydroxypentadecanoic acid 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,3-dihydroxymyristic acid 2,4,6,8-tetramethylhexacosanoic acid 2,4,6-trimethylcerotic acid 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid 2-(hydroxymethyl)acrylonitrile 2-(p-tolyl)ethylamine 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-hydroxy-tetrahydrofuran 2-methyl-butanoic acid 2-methylserine 2Z-foliamentic acid 3,4-dioxocyclobut-1-ene-1,2-amine 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid 3,5-dihydroxy-6-amino-hexanoic acid 3,5-dihydroxybenzyl alcohol 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-9-methylicosa-4,8-dien-2-ol 3S-hydroxy-L-asparagine 4-acetamido-3-hydroxy-3-methyl-5-oxoproline 4-[2-(4-cyanophenyl)vinyl]aniline 5,25-stigmastadienol 5-(hydroxymethyl)benzene-1,2,3-triol 6-deoxy-D-glycero-L-threo-4-hexosulose 6-deoxy-HexN 6-methylptaquilosin 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid 8-epihastatoside aglycon 8-phenyloctan-1-amine 8-phenyloctan-1-ol acetylaminofluorene akebonoic acid all-trans-crocetin amycolamicin aglycon 2 Ara, Gal, Glc, Ara-Ara-Ara, Ara-Ara-Ara-Ara, Hex-Hex, Hex-Hex-Hex arabinan (ID 31426) bellidifolin biotin C31-HPA coniferol crepiside C aglycone deacetylmetaplexigenin deidaclin aglycon diethylamine gardoside aglycon gaudichaudioside B aglycone gaudichaudioside E aglycone guaiacylglycerol hastatoside aglycon heptylamine, 1-aminoheptane hydroconiferyl alcohol icariside B1 aglycone icariside B2 aglycon isononanoic acid (iso-9:0) isorhamnetin jaspofoliamoside C aglycon core jasuroside G aglycon L-lysinamide L-norvaline luteolin mussaendoside P aglycon mussaenosidic acid aglycon N(tele)-2,4-nitrophenyl-L-histidine N(tele)-nitro-L-histidine neuraminic acid 1,5-lactam nicotinic acid penstemoside aglycon pentahydroxydiphenic acid pregn-5-en-3β,16β-diol-20-one repandusinic acid A aglycon side peptide chain sinapic alcohol < untitled 4 > < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > stigmasterol tetraphyllin B aglycon undecaprenol urospermal A valoneic acid | 28 18 15 10 8 7 6 6 5 5 5 5 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES N{1}CCCNCCCCN SMILES O={1}C(O)CCCC[C@@H]2SC[C@@H]1NC(=O)N[C@@H]12 SMILES {2}NCC{1}N SMILES CC1=C2{10}[C@@H](O)C(=O)[C@@]3(C)C({1}[C@H](O){2}[C@](O)(C{13}[C@@H]1O)C2(C)C){4}[C@]1(O)CO[C@@H]1C{7}[C@@H]3O SMILES CO{1}C(N)=O SMILES O={7}C(O)C[C@@H]1C({11}C(=O)O)=CO{1}[C@@H](O)/C1=C/{10}CO SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C{13}[CH](O)/C=C(C)/{16}C(O)=O SMILES O{8}CCC1=CC={4}C(O)C=C1 SMILES O{5}C1={4}C(O){3}C(O)={2}C(O)C({7}C(O)=O)=C1 SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O SMILES C[C@@H](c1ccccc1){2}[C@H](N){1}C(=O)O SMILES O=c1{5}cc{1}[nH]c(=O)[nH]1 SMILES [H][C@](C)({10}CO)[C@@H]1C{5}[C@H](O)[C@H](C)[C@H]1{7}CO SMILES C{4}C(O)C(C){1}C(=O)O SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES CCCCCCCCCCC{7}C(O)C(O)C(O)C{3}C(N)C{1}C(=O)O SMILES N{2}C(C){1}CO SMILES CC(C)CCCCCCCC{1}C(=O)O SMILES O{5}[C@@H]1[C@@H](C)[C@@H]({7}CO)[C@H]([C@@H](CC){10}CO)C1 SMILES CC1(C{22}[C@@H]([C@@]2({16}[C@@H]({15}[C@@H]([C@@]3(C([C@H]2C1)=CC[C@@H]4[C@]5(CC{3}[C@@H](C(C)([C@]5([H])CC[C@@]34C)C)O)C)C)O)O){28}CO)O)C SMILES {4}O[C@H]1C{6}[C@@H](O)/C({2}[C@H](O){3}[C@H]1O)=C\C#N SMILES Cn3cnc1c(ncn1C2O[C@H]({3}CO){5}[C@@H](O)[C@H]2O)c3=O SMILES O{4}C1=C(C)C(C(C)(C)CC1=O)=O SMILES O{4}C1=C(C)C(C(C)(C)C{5}C1=O)=O SMILES C=C{6}C(O)(C)CC/C=C({2}CO)/{1}C(O)=O SMILES CCC(C){5}C(O)C{3}C(O)C{1}C(=O)O SMILES CCC(C){5}C(O)CC(O)C{1}C(=O)O SMILES O=Cc1c{1}[nH]c(=O)[nH]1 SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1 SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES C=C1C{8}[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C SMILES O{7}[C@@H](C1=CC(OC)={4}C(O)C(OC)=C1){8}[C@H](O){9}CO SMILES O{1}C1=CC={4}C(O)C=C1 SMILES C[C@H]1{5}[C@H](O)C[C@@H](C({9}CO){10}CO)[C@@H]1{7}CO SMILES COC1=CC(C2C3COC(C4=CC(OC)={104}C(O)C(OC)=C4)C3CO2)=CC(OC)={54}C1O SMILES C=C3{15}[C@H](O)[C@@]24CCC1[C@@](C)(C{2}[C@H](O)C[C@@]1({19}C(=O)O){18}C(=O)O)C2CC{13}[C@]3(O)C4 SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES C=CC(C)(O)CC/C=C(CO)/{1}C(O)=O SMILES {1}C(O)CCCO SMILES N{1}C(=O)CCC2=CC=C(C(I)=C2)O SMILES C{3}C(O){2}C(C)(O){1}C(=O)O SMILES O{4}C1=CC={1}C(O){2}C(O)=C1 SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1 SMILES C/C=C(C)/{1}C(=O)O SMILES C{25}C(O)CCCCCCCCCCCCCCCCCCCCCCC{1}C(O)=O SMILES O={9}C(O)/C=C\C1=CC={4}C(O){3}C(O)=C1 SMILES C=C(C{4}CO){1}C(=O)O SMILES O=N(=O)c1cc{4}c(O)c2nonc12 SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES {1}OC1={2}C(O){3}C(O)=C{5}C(O)=C1 SMILES C[C@]1([H])C{6}[C@](O)([H])[C@]2([H])C(C=O)=CO{1}[C@](O)([H])C12[H] SMILES O=C1OC2=C(C=C{7}C(O)={8}C2O)C=C1 SMILES O{5}[C@@H]1[C@@H](C)[C@@H]({7}CO)[C@H]([C@@H](C{9}CO){10}CO)C1 SMILES O{1}[C@H]1[C@]2([C@@]([H])(C=CO1){6}[C@H](C{8}[C@@]2(O)C)O)[H] SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C{16}[C@@H](O)[C@]6({28}[C@H](O)O5)[C@H]4CC(C)(C)C{22}[C@@H]6O SMILES C[C@]12CC{3}[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C){15}[C@@H](O){16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES C[C@]12CC{3}[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES CC1(C)C{22}[C@H](O)[C@@]2({28}CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC{3}[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C{16}[C@H]2O SMILES O={9}C(O)/C=C\c1cc{4}c(O)cc1 SMILES COC1=CC(/C=C/{9}CO)=C{3}C(O)={4}C1O SMILES O{7}[C@H](C1=CC=CC=C1)C#N SMILES O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3{7}C(O)=O)O){57}C(O)=O SMILES CC(C)CCCCCCCCCC{1}C(=O)O SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H])C{7}[C@H](O)[C@@H]2C)O SMILES C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C{16}[C@@H](O)[C@@]4({28}[C@@H](O)O5){22}[C@@H](O){21}[C@@H]6O SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O SMILES OCC(O)C(O)C(O){1}CO SMILES O=CC1=CO{1}[C@@H](O)[C@@]2([H]){5}[C@]1(O)CC[C@H]2C SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5 SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES O={2}C(O)C1=CC(O)=C(O)C2=C1[C@@]([C@@](C[C@@]3(O)O4)({52}C(O)=O)[C@H](O5)[C@@]64[C@H](O)[C@@H](O)CO6)([H])[C@@]5(O)[C@@]3(O)O2 SMILES N{7}CC/C1=C/CN([C+](N)N)C1 SMILES O=C(NC1=O)C=C{1}N1 SMILES {1}N(C=C(C=O)N1)C1=O SMILES O=C1C2=CO{1}[C@@H](O)[C@H](C=C)[C@]2([H])CCO1 SMILES COc1cc({7}[C@@H](O){8}[C@H](O){9}CO)cc{4}c1O SMILES Cc1c{1}[nH]c(=O)[nH]c1=O SMILES O=C(O)c1c{1}[nH]c(=O)[nH]c1=O SMILES N#C{1}[C@]1(O)/C=C\{4}[C@H](O)C1 SMILES CO[C@H]1[C@H](O)[C@@H](O)O{1}[C@@H](O)[C@@H]1O SMILES O{54}C1=C(OC)C=C([C@@H]2{1}[C@@]3(O)CO[C@H](C4=CC(OC)={104}C(O)C=C4)[C@@]3([H])CO2)C=C1 SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2cc{54}c(O){53}c(O)c2){3}[C@@H](O){4}[C@@H]3O SMILES O=C1C(C=C{7}C(O)=C2)=C2O[C@H](C3=CC={54}C(O)C=C3)C1 SMILES CCCCCCCCCCC/C(C)=C/CC/C=C/{3}[C@@H](O){2}[C@@H](N){1}CO SMILES O=C([C@]([C@](C)(O)[C@H]1OC)({6}C(N)=O)N(C)C1=O)O SMILES CCCCCCCCC/C=C\CCCCC{3}[C@@H](O){2}[C@@H](O)[C@@H](N){1}CO SMILES {1}NCC[C@H](O)[C@H](O)CC SMILES O=C1CC(C)({6}[C@@](C(C)=C1)(O)/C=C/{9}[C@H](C)O)C SMILES O={2}C(O)C2Cc1ccccc1C[C@H]2{1}C(=O)O SMILES {1}C(O)CCO SMILES N{1}CCCCN SMILES {5}C(O)CCCC(O) SMILES C=C1C(=O)O[C@]23C[C@H]1CCC({14}CO)=C2C(=O)C=C3C SMILES O={1}C(O)CCCCCCCCCCCCC{15}CO SMILES C{25}C(C)(O)CCC(=O){20}[C@](C)(O)C3{16}C(O)C[C@@]4(C)C2C/C=C/1C(C{2}C(O){3}C(O)C1(C)C)[C@@]2(C)CC[C@]34C SMILES O=C1C{2}C(O)C/C={5}C1/O SMILES CCCCCCCCCCCC(O)C(O){1}C(=O)O SMILES CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C){1}C(=O)O SMILES CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C){1}C(=O)O SMILES O={9}C(C(C={7}C({8}C(O)=C1O2)O)=C1C(C({11}C(O)=O){12}C(O)=O){3}[C@H](O)C2=O)O SMILES C=C(C#N){1}CO SMILES Cc1ccc(C{1}CN)cc1 SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1 SMILES O{2}C1OC{4}C{3}C1 SMILES CCC(C){1}C(=O)O SMILES C[C@@](N)(CO){1}C(=O)O SMILES O={1}C(O)/C(C)=C\CC/C(C)=C/{8}CO SMILES {1}Nc1c({2}N)c(=O)c1=O SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{7}C(=O)O SMILES N{6}C{5}C(O)C{3}C(O)C{1}C(=O)O SMILES OCc1{7}cc(O)cc(O){2}c1 SMILES O=C1{3}C(O)=C(C)OCC1 SMILES CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H]({2}N){1}C(=O)O SMILES N{2}[C@H]({1}C(=O)O){3}[C@H](O)C(=O)O SMILES O={1}C(O)[C@H](C(C)(O)C1NC(C)=O)NC1=O SMILES C{4}Nc2ccc(/C=C/c1ccc(C#N)cc1)cc2 SMILES C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C{3}[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C SMILES O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1 SMILES C{4}[C@H]1O{1}[C@@H](O){2}[C@H](O){3}[C@@H](O)C1=O SMILES C/C2=C/{7}[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1{4}[C@](C)(O)C23CC3 SMILES C=C{6}[C@](C)(O)CC/C=C({9}CO)/{1}C(O)=O SMILES CCC/C=C/C=C/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)CC(=O){5}[C@]12O SMILES N{1}CCCCCCCCC1=CC=CC=C1 SMILES O{1}CCCCCCCCC1=CC=CC=C1 SMILES CC(=O){2}Nc1ccc3c(c1)Cc2ccccc23 SMILES C=C5CC[C@]4({28}C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC{3}[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 SMILES C/C(=C\C=C\C=C(C)\C=C\C=C(C)\{1}C(=O)O)/C=C/C=C(C)/{16}C(=O)O SMILES C=C2CC{6}[C@@H](O)[C@@H]3/C=C\[C@H](C)[C@H](C(=O)/C1=C(O)/{1}C(C(C)C)NC1=O)[C@@H]23 SMILES O{5}C1=C{7}C={8}C(C2=C1OC3=C(C2=O){1}C(O)=CC(OC)=C3)O SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C){1}C(O)=O SMILES COC1=CC(/C=C/{9}CO)=CC={4}C1O SMILES C=C1C{8}[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)={3}C(O)C[C@@H]12 SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O SMILES N#C{1}[C@]1(O)/C=C\CC1 SMILES {2}NCC{1}N SMILES O={11}C(O)C1=CO{1}[C@H](O)[C@@H]2[C@H]1C{7}[C@H](O)C2=C SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)CCC[C@]12C SMILES C/C(=C\{15}CO)CCC1{8}[C@](C)(O)C{6}[C@H](O)C2[C@@](C)(C)C{3}[C@H](O)C[C@]12C SMILES O{7}C(C1=CC={4}C(O)C(OC)=C1){8}C(O){9}CO SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H](C)CC(=O){5}[C@]12O SMILES CCCCCC{1}CN SMILES COc1cc(ccc1O)CC{9}CO SMILES CC(=O)C=C=C1C(C)(C)C{4}[C@H](O)C{2}[C@@]1(C)O SMILES O{3}[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1 SMILES CC(C)CCCCC{1}C(O)=O SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O SMILES O{1}[C@H]1/C([C@H](C{7}C(O)=O)C({11}C(O)=O)=CO1)=C/C SMILES O{5}[C@@H]1[C@H](C)[C@@H]({7}CO)[C@H]([C@@H](CC){10}CO)C1 SMILES C(CC{2}N)C[C@@H](C(=O)N)N SMILES CCCC({2}N){1}C(=O)O SMILES C1=C{54}C(={53}C(C=C1C2=CC(=O)C3={5}C({6}C={7}C({8}C=C3O2)O)O)O)O SMILES C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@]3(C)[C@]2(C)CC[C@]45[C@H]3CC[C@@H]6[C@@]4(C[C@@H](O){3}[C@H](O)C6(C)C)C5)C)=O)=O SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O SMILES {2}N[C@@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2){1}C(=O)O SMILES {2}N[C@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2){1}C(=O)O SMILES O{2}[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1 SMILES O={1}C(O)C1=CN=CC=C1 SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@H](C)C{5}C(O){6}[C@]12O SMILES O={57}C(C1=CC(C2={6}C({5}C(O)={4}C(C=C2{7}C(O)=O)O)O)={56}C(O){55}C(O)=C1)O SMILES CC([C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES O={5}C(O)/C=C(\{4}C(=O)O)[C@H]1c2c(c{53}c(O){54}c(O){55}c2O)C(=O)O[C@@H]1{1}C(=O)O SMILES COC1={4}C(O)C(OC)=CC(/C=C/{9}CO)=C1 SMILES C/C2=C/C(=O)C1(O)c4c(/C=C\C1(O)C2)c(=O)c3c(O){9}cccc3c4=O SMILES C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\{1}CO SMILES CCc1c(Cl)c(O)c(Cl)c(O)c1{1}C(=O)O SMILES CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O){1}O SMILES CCCCCCCCCCC{1}CO SMILES CN1C(=O)C[C@@](C)(O)C1({6}C(N)=O)C(=O)O SMILES O={1}C(O)CSCCC{7}C(O)=O SMILES OC{1}C(O)OC(CO){4}C(O)CO SMILES O{1}C(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O SMILES {1}c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1 SMILES CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C)C(C)C SMILES N#C{1}[C@@]1(O)/C=C\{4}[C@@H](O)C1 SMILES O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\{15}CO SMILES OC1=C(O)C=C({107}C(O)=O)C(C2=CC(O)=C(OC3=C(O)C(O)=C(O)C=C3{57}C(O)=O)C=C2{7}C(O)=O)=C1 | ||||
| Subst3 | * | 39 | 35 | @Subst3 | alias: another substituent | |
| 2-amino-3,4-dioxocyclobutanol dioxocyclobutylaminomethanol 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (-)-epicatechin 2,4-diaminobutanoic acid, DABA 4-azaheptane-1,7-diamine lipid A-core oleuropein aglycon core isomer POIA aglycon (+)-catechin (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol 10-hydroxyhastatoside aglycon 2-(4-fluorophenyl)ethanamine 2-(hydroxymethyl)acrylonitrile 2-hydroxy-methyl-propiononitrile 2-methyl-2-butenoic acid 2-[(carbamoylmethyl)amino]acetamide 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 3-hydroxy-3-phenylpropanoic acid 4-hydroxyphenyl-glycine 6R-menthiafolic acid 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6S-menthiafolic acid gaudichaudioside C aglycone hexaarabinosyl motif (ID 31422) mussaenosidic acid aglycon oligoglucan secologanic acid derivative B < untitled 0 > | 10 6 3 3 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES N{2}C1C(=O)C(=O){1}C1O SMILES SMILES NC1C(=O)C(=O){1}C1O SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1 SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)cc1 SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O SMILES N{4}CCC(N){1}C(=O)O SMILES N{1}CCCNCCCN SMILES C=CC1{1}[C@H](O)O/C=C(C(=O)OC)\C1C{7}C(=O)O SMILES C/C=C\1C{1}N[C@@H]1C(=O)O SMILES O{3}[C@@H]1[C@@H](C2=CC={54}C(O){53}C(O)=C2)OC3=C({5}C(O)=C{7}C(O)={8}C3)C1 SMILES O{7}c1c{5}c(O)c3c({8}c1)O[C@H](c2c{55}c(O){54}c(O){53}c(O)c2){3}[C@H](O){4}[C@H]3O SMILES COC(=O)/C1=C/O{1}[C@@H](O)C2[C@@H]({10}CO)CC(=O){5}[C@]12O SMILES N{1}CCc1ccc(F)cc1 SMILES C=C(C#N){1}CO SMILES C{2}C(O)(C#N)C SMILES C/C=C(C)/{1}C(=O)O SMILES {1}NC(=O)C{2}NCC({3}N)=O SMILES CCCC{22}[C@@H](O)CCC{18}[C@@H](O){17}[C@H](O)CCCCCCCCCCCCCC{2}[C@@H](O){1}C(=O)O SMILES O={1}C(C{3}C(O)C1=CC=CC=C1)O SMILES N{2}C({1}C(=O)O)c1cc{6}c(O)cc1 SMILES C=C{6}[C@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES C=C{6}[C@@](C)(O)CC/C=C({9}CO)/{1}C(O)=O SMILES C=C{6}[C@@](C)(O)CC/C=C(C)/{1}C(O)=O SMILES C/C(=C\{15}CO)CC/C1=C(CO)/C{6}[C@H](O)C2[C@@](C)({16}CO)C[C@H](O)C[C@]12C SMILES C{10}[C@]1(O)CC[C@H]2[C@@H]1{1}[C@H](O)OC=C2{11}C(O)=O SMILES O{1}[C@H]1C(C=C)[C@H](C{7}C(O)=O)C(C(OC)=O)=CO1 SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1({6}C(N)=O)C(=O)O | ||||
| Subst4 | * | 9 | 9 | @Subst4 | alias: another substituent | |
| BSA 2,4-diaminobutanoic acid, DABA (-)-epicatechin 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid 3-chloro-4-hydroxyphenyl-L-glycine 3-[2-(2-ethoxyethoxy)ethoxy]prop-1-yne linker-peptidoglycan (ID 31425) < untitled 0 > | 10 4 1 1 1 1 1 1 | SMILES N{4}CCC(N){1}C(=O)O SMILES O{7}C1=C{5}C(O)=C2C{3}[C@H]([C@H](OC2={8}C1)C3=C{53}C(O)={54}C(O)C=C3)O SMILES N{2}C({1}C(=O)O)C(O)c1ccc(O)c(Cl)c1 SMILES N{2}[C@H]({1}C(=O)O)c1ccc(O)c(Cl)c1 SMILES C#CCOCCOCCOC{1}C SMILES CN1C(=O){3}[C@H](O)[C@@](C)(O)C1{6}C(N)=O | ||||
| Subst5 | * | 0 | 0 | @Subst5 | alias: another substituent | |
| no alias variants are populated | ||||||
| Subst | * | 8832 | 8547 | @Subst | alias: another substituent | |
| undecaprenol 2-aminopyridine O-antigen quillaic acid lineolon dolichol 3-aminopropanol delphinidin O-methyl phosphamide (OHPO(NH2)OMe) digitoxigenin bayogenin isorhamnetin β-sitosterol genistein quinovic acid protein astramembrangenin jujubogenin presenegenin des-O-methylanhydroicaritin core oligosaccharide gypsogenin medicagenic acid pelargonidin sordaricin 3,5-dihydroxydecanoic acid tigogenin protoaescigenin deacetylmetaplexigenin naringenin 25R-furost-5-en-3β,22α,26-triol pomolic acid cholesterol 5-aminopentanol 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid oleandrigenin phenylethanol solasodine 25R-furost-5-en-3β,22,26-triol sarcostin aminopyridine daidzein isolineolon undecan-1,11-diol oleuropein aglycon core resveratrol ursolic acid barringtogenol C luteolin ruscogenin 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-tetratetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42-undecaen-1-ol 4-nitrophenol alaninol gypsogenic acid pergularin primulagenin A adenine calogenin saikogenin F anhydroicaritin harpagide aglycon rogerson aglycon salicyl alcohol 2-methylbut-3-en-2-ol 30-norolean-12,20(29)-dien-3β-ol-28-oic acid 5-aminopentanol= SMILES NCCCCC{1}O aucubin aglycon diphytanol platycodigenin theasapogenol E (E)-2-(2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 15β-hydroxylineolon caudatin cholest-5-ene-1β,3β,16β,22S-tetrol D-mandelonitrile emodin hydroquinone L-alaninol narthogenin propanolamine sarsasapogenin 2-aminobenzamide 6-mercaptohexan-1-ol biotin eriodictyol eugenol gitogenin gitoxigenin oleanolic acid oxytrogenin quercetagetin strophanthidin 7,3',4'-trihydroxy-isoflavone caloporoside aglycon cis-p-coumaric acid cynanchogenin diosmetin ergosterol geraniol malvidin neoruscogenin proschiwalligenin PA3 pyrocincholic acid scutellarein sophoradiol yamogenin (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid 20S,24S-epoxy-dammaran-3β,6α,12β,25-tetrol 3,7,11,15,19,23,27-heptamethyl-octacosa-2Z,6Z,10Z,14Z,18E,22E,26-heptaen-1-ol 3β,6α,16β,24(S),25-pentahydroxycycloartane abrisapogenol E biotin-PEG6-amine cyclamiretin A duranterectoside aglycon furosta-5,25(27)-dien-1β,3β,22,26-tetrol paulic acid pennogenin piceol spergulagenic acid trans-zeatin tyrosol 5,6,8-trihydroxy-7-amino-hexanoic amide chichipegenin cichorigenin cotylenol hesperetin isonarthogenin isopimara-7,15-diene-3β,19-diol kudzusapogenol A nuatigenin uzarigenin 25R-5α-furostan-2α,3β,22,26-tetrol 25R-5α-furostan-3β,22,26-triol 25R-spirost-5-en-3β,26R-diol abrisapogenol B hexahydroxydiphenic acid hydroxyhebevinogenin isoliquiritigenin loganic acid aglycon petunidin phloretin phytolaccagenic acid piceatannol polygalacic acid protoprimulagenin A stigmasterol sweroside aglycon theveside aglycon tomatidine Δ16-digitoxigenin (+)-1-hydroxy-pinoresinol (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile 25R-furost-5-en-1β,3β,22,26-tetrol 25R-spirost-5-en-3β,17α,26R-triol 3,4-dihydroxyphenylglycol 6-hydroxyluteolin acacetin baicalein dihydrozeatin hecogenin inner core naphthalene-1,4,5-triol neofusapyrone aglycon olean-12-en-3β,11α,16β,23,28-pentol saikogenin G tartronaldehydic acid acetal (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid 10-hydroxy-oleoside aglycon 2,4-dihydroxy-6-pentadecanoylbenzoic acid 2-deoxystreptamine 23S,24S,25R-spirost-5-en-1β,3β,12β,23,24-pentol 25S-5β-furostan-3β,22α,26-triol 25S-ruscogenin 5-aminopentanol= SMILES NCCCC{1}CO 6-hydroxy-genistein 6E,10E,14Z-20-hydroxy-geranyllinalool acacic acid acacic acid 21,28-lactone agigenin akebonoic acid anagalligenin A ascosteroside C aglycon cannogenin chlorogenin cinnamic alcohol cleroda-3,14-dien-6S,13S-diol cyclocanthogenin DDMP demissidine formononetin isopimara-7,15-diene-2α,3β,19-triol lipid A matairesinol mesembryanthemoidigenic acid olean-12-en-3β,16α,28-triol-30-oic acid olean-12-en-3β,28-diol oleoside aglycon phialotide A, B, C, D aglycon protobassic acid protoconstipatic acid purine saikogenin E sinapic alcohol soyasapogenol E tricetin (+)-pinoresinol (-)-lyoniresinol 16-hydroxyisopimar-7-en-19-oic acid 16α-hydroxymedicagenic acid 2,4-dihydroxyphenol 2,4-dinitrophenol 25S-furost-5-en-3β,22,26-triol 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid 3,4-dihydroxy-cis-cinnamic acid 4-aminobutanol 6-hydroxyhexanoic acid 6R-linalool all-trans-crocetin chrysin chrysoeriol cis-resveratrol complogenin coniferyl alcohol ginsenoside Rh2(R) aglycon glaucogenin A gymnemagenin HT2 toxin mussaenosidic acid aglycon N-(2-hydroxyethyl)-2-aminoethylphosphonic acid okanin phenolphthiocerol dimycocerosate pinoresinol priverogenin B putrescine pyridoxine rubranol saikogenin D < untitled 0 > Δ16-adynerigenin (+)-taxifolin (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (S)-convolvulinolic acid (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one 12-hydroxy-all-trans-farnesol 12-hydroxysaphenic acid 1H-indole-2,3-diol 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one 2,4,7-trihydroxy-1,4-benzoxazine-3(4H)-one 20R,24S-epoxy-9,19-cyclolanostane-3β,6α,16β,25-tetrol, astramembrangenin, cycloastragenol SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] 25R-5α-furostan-3β,22α,26-triol 25S-5α-furostan-2α,3β,22,26-tetrol 3β,16α,22β-trihydroxy-23-oxooleana-12-ene-28-oic acid 4-epihederagenin 4-hydroxy-2-methylenebutanoic acid 4-methylumbelliferone, hymecromone 5-hydroxypyrogallol 6,7-trans-nerolidol 6-hydroxydaidzein 6-hydroxykaempferol 6-sulfanylhexanol 6R,9R-3-oxo-α-ionol 7-oxoisopimara-8(9),15-diene-3β,19β-diol alliogenin anagalligenin B aoba alcohol auramycinone betulafolienetetrol B blumenol C C13 lipid analog carbonic acid cerebronic acid chrysopanol cimigenol cis-zeatin cynafogenin dimerumic acid egonol enterobactin flavaprenin flavonol fusapyrone aglycon geniposidic acid aglycon gentiopicroside aglycon gentisein glycitein hypolaetin indole-3-acetic acid isoscutellarein longispinogenin machaerinic acid murolic acid nicotinic acid (N-linked) olean-12-en-2β,3β,28-triol outer core oxalic acid phenylacetothiohydroximate phialotide F, G, H aglycon pinocembrin pseudojujubogenin quercitin scandoside aglycon < untitled 1 > spirosta-5,25(27)-diene-1β,3β,23S,24S-tetrol spirosta-5,25(27)-diene-1β,3β,23S-triol sulfurmycinone unspecified moiety urdamycinone E aglycon yunganogenin C (+)-epipinoresinol (+)-syringaresinol (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (2S)-liquiritigenin (2S,3R)-3-hydroxy-2-methylbutanoic acid (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (2S,4S)-N-(1-carboxyethyl)alanine (E)-3-[4-oxyphenyl]prop-2-eneisonitrile (R)-3-aminobutyric acid (S)-peucedanol 11-(anthracen-9-ylmethoxy)undecan-1-diol 16-oxodammar-23-en-3β,20S,25,30-tetrol 2,16-dihydroxyhexadecanoic acid 2,4,5-trichlorophenol 2,4,7-triamino-5-hydroxyoctandioic acid 2,4-dichlorophenol 23-oxo-olean-12-en-3β,16α,22α,28-tetrol 23S,24S-dihydroxy-25S-ruscogenin 25S-5α-furostan-3β,22,26-triol 25S-5β-furostan-3β,22,26-triol 2S-aminododecanol 2β,23-dihydroxy-acacic acid 21,28-lactone 3,4,7,8-tetrahydroxy-ethylbenzene 3,4-dichloroaniline 3-oxo-isopimara-7(8),15-diene-19-ol 34-carboxyl-bacteriohopane-32,33-diol 4-azaoctane-1,8-diamine 4-hydroxy-benzyl-carbamate 5,5-trans-fused cyclic lactone euphane triterpene 5-hydroxy-2-(3-hydroxybutyl)-1,3,3-trimethylcyclohexene 5α-spirostan-2α,3β,6β-triol 6-allyl-1,3-benzodioxol-5-ol 6-deoxy-heptitol 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 7-hydroxycoumarin 7-methyllumazine 8-epikingisidic acid aglycon 8E-decaene-4,6-diyn acrylic acid allo-murolic acid betanin carnemycin A, B, C aglycon cerevisterol cincholic acid CoA (substituted at S) collinsogenin coroglaucigenin damarenediol II debenzoylpaeoniflorigenin digoxigenin gossypetin hexadecanol hispidulin hosenkol A kijanolide lariciresinol laricytrin limocitrin liquiritic acid mogrol naphthalene-1,8-diol neogitogenin neuraminic acid 1,5-lactam olean-12-en-2β,3β,16α,24-tetrol-28-oic acid olean-12-en-3β,16β,22β,24-tetrol periplogenin protobassic acid28 rotundic acid saikogenin B saikogenin C schidigeragenin C < untitled 2 > < untitled 3 > < untitled 4 > stemphol stillingic acid swertiamarine aglycon tenacigenin B viburtinoside II aglycon (+)-isolariciresinol (-)-rhododendrol (2S,3R,4E,8Z)-2-aminooctadeca-4,8-diene-1,3-diol (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (3R)-3-hydroxy-5-phenylpentanoic acid (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (5R,6S,7S)-7-amino-5,6,8-trihydroxyoctanoic acid (6S,9S)-vomifoliol (E,E)-farnesol (R)-3-hydroxy-undecanoic acid (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (S)-4-hydroxymandelonitrile 1,4-dihydroxy-2-cyclopentene-1-carbonitrile 1-methyl -D-prolinamide 11-chloroarcyriaflavin A 125I Bolton-Hunter reagent 13-hydroxy-4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 13-hydroxymethyl-betolide 15-hydroxysarsasapogenin 16-epi-acacic acid 21,28-lactone 16-hydroxynorisopimar-7-en-4-ol 16α-hydroxygypsogenic acid 16α-hydroxyisolineolon 17-hydroxy-ricinoleic acid 18R-hydroxydihydroalloprotolichesterinic acid 18S-hydroxyneodihydroprotolichesterinic acid 19-hydroxyisopimara-7,15-dien-3-one 19-oxo-dammar-24-en-3β,20S-diol 1α,3β,16α,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,16β,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid 1α,3β,24ξ,31-tetrahydroxy-24ξ-methyl-cycloartan-28-oic acid 2,2-dihydroxypropane 2,3,4-trihydroxybutanoic acid 2,3-dihydroxybenzoic acid 2,4,7-triamino-5-hydroxy-octane-1,8-dioic acid 2,6-dihydroxybenzoic acid 2'-hydroxybenzyl ester 2-azidoethanol 2-heptyl-4,6-dihydroxybenzoic acid 20R-protopanaxatriol 20S,25-epoxy-dammaran-3β,6α,12β,24α-tetrol 21-deoxytrillenogenin 23-hydroxylongispinogenin 25R-furost-5-en-3β,17α,22,26-tetrol 25S-furost-5-en-3β,22α,26-triol 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid 2α,3α-dihydroxy-19-oxo-olean-12-en-28-oic acid 2α,3β,19α-trihydroxy-urs-12-en-23,28-dioic acid 3',4',5'-tridemethylpodophyllotoxin 3,7,11-trimethyl-dodeca-2E,6E,11S-dien-1,12-diol 3-O,23-methylenolean-12-en-3β,16α,23α-triol-28-oic acid 3β-tomatid-5-enol 4'-hydroxyflavanone 4,4'-diapolycopenedioic acid 4-(1,2-dihydroxyethyl)benzene-1,2-diol 4-(2-hydroxyethyl)-resorcinol 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol 4E,8E-sphingadienine-C18 5,6,7,8-tetrahydroxycoumarin 5,6-dihydrolineolon 5,7,8-trihydroxycoumarin 5,7-dihydroxy-2-isopropylchromone 5α-spirost-25(27)-en-1β,3α-diol 6,8-dihydroxy-3-hydroxymethylisocoumarin 6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid 6S-linalool 6α-hydroxygeniposidic acid aglycon 6β-hydroxy-boschnaloside aglycon 7-hydroxy-5-methoxy-4,6-dimethylphthalide 7-hydroxyflavone 8-aminooctyl-BODIPY conjugate 8-epidesacylcynaropicrin adynerigenin arabinogalactan arcyriaflavin A asperuloside aglycon azide brassicasterol brassinolide C28-HPA camelliagenin A campesterol castasterone catechol cis-miyabenol C clerosterol colletobredin aglycon conduritol F coniferol core oligosaccahride curcumin deacetylnomilinic acid deoxyneofusapyrone aglycon digitalis-like aglycon dithiohexanol epicoccamide aglycon epipyrone aglycon F-16438 A aglycon halorosellin B aglycon hirsutanonol hosenkol B hovenolactone hypoxanthine ilexgenin B ilexosapogenin A indigotide B aglycon indigotide G, H aglycon lucidin lumichrome lunalide aglycon macrophyllosaponins aglycon maesasaponin core aglycon malbrancheogenin N-methyl-4-propyl-L-proline N6-isopent-2-enyladenine neotigogenin neriumogenin A nortangeretin olean-12-en-3β,11α,16α,23,28-pentol olean-12-en-3β,22β-diol-29-oic acid p-coumaric alcohol p-coumaryl alcohol pelargonin phenylethane-3,4,7,8-tetrol phloroglucinol polycavernoside A aglycon pregn-5-en-3β,20α-diol pregna-5,16-dien-1β,3β-diol-20-one serratagenic acid siaresinol < untitled 5 > < untitled 6 > < untitled 7 > < untitled 8 > soladulcidine spinasta-7,22-diene strictosidinic acid aglycon syringaresinol syringetin thiophenol trans-zeatin (9-protonated) tricin uracil urospermal A vanillic acid virescenoside V, Z14 aglycon vomifoliol woorenoside I-IV aglycon zearalenone γ-rhodomycinone (+)-abscisic acid (+)-corynomycolic acid (+)-fraxiresinol (+)-lariciresinol (+)-lyoniresinol (+)-medioresinol (+)-oleuropeic acid (+)-rhododendrol (+/-)-abscisic acid (-)-dehydrodiconiferyl alcohol (-)-olivil (20L,25R)-spirost-5-ene-3β-ol (20R,25R)-spirost-5-ene-3β-ol (22E)-ergosta-7,22-diene-3β,5α,6β-triol (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (25R)-5β-spirostan-3β-ol (25S)-furost-5-en-1β,3β,22,26-tetrol (2E,6E)-2,6-dimethyl-1-hydroxyocta-2,6-dien-8-ol (2R)-2-(1H-indol-3-yl)propanoic acid (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (3R)-oct-1-en-3-ol (3R,5R)-3,5-dihydroxydecanoic acid (3S,5R,6S,7E,9R)-5,6-epoxy-3,9-dihydroxy-7-megastigmene (3β,5β,25S)-furost-20(22)-en-3,26-diol (4S)-4,5,8-trihydroxytetralone (R)-peucedanol (S)-3,4-dihydroxy-2-methylenebutanoic acid (Z)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (αR)-α,3,4,2',4'-pentahydroxydihydrochalcone 1-hydroxy-6R-linalool 1-hydroxymatairesinol 10-hydroxyoleoside aglycon 11(S)-convolvulinolic acid 11,14-icosadienoic acid 14R,17S,20ζ,22R-14,20-epoxy-1-oxo-witha-5,24-dien-3β,15α,17-triol-olide 15-deoxoeucosterol 16α-hydroxy-olean-12-en-30,28β-lactone 16α-hydroxy-protobassic acid 18S-hydroxydihydroprotolichesterinic acid 19-hydroxyicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic acid 1H-indole-3-acetonitrile 2',3,4,4'-tetrahydroxychalcone 2',4',7-trihydroxy-8-[2-hydroxyethyl]-(2S)-flavan 2'-hydroxy-genistein 2,3,4,6,7-pentahydroxy-9,10-dihydro-phenanthrene 2,3-butanediol 2,3-dihydro-S-menthiafolic acid 2,4,6-trihydroxyacetophenone 2,4-dihydroxybenzophenone 2,4S,6S,8S-tetramethyl-tetracos-2E-enoic acid 2,7-dihydroxy-1,4-benzoxazine-3(2H)-one 2-(1,2-dihydroxyethoxy)propane-1,3-diol 2-(2-hydroxyphenyl)-ethanol 2-(4-trifluoroacetamido-phenyl)ethanol 2-amino-2-deoxy-2-C-methyl-pentonic acid 2-hydroxylaminodinitrotoluene 2-methylbenzene-1,4-diol 20,25-epoxy-3β,6α-dihydroxycycloartane-16β,24α-diol 20-hydroxyecdysone 20R,24R-24,25-epoxy-3β,11β-dihydroxy-9,19-cyclolanost-7-en-16,23-dione 21β-hydroxyursolic acid 22-oxo-olean-12-en-3β,24-diol-29-oic acid 24-hydroxy-glycyrrhetic acid 25-hydroperoxydammar-23-en-3β,12β,20S-triol 25R-5α-furostan-2α,3β,6β,22,26-pentol 25R-5α-furostan-3β,6β,22,26-tetrol 25R-5α-spirostan-1β,3β-diol 25R-5α-spirostan-3β,6β-diol 25R-furost-5,20(22)-dien-3β,26-diol 25R-spirost-5-en-3β,14α-diol 25R-spirost-5-en-3β,23S-diol 25S-5α-furost-20(22)-ene-2α,3β,26-triol 27-hydroxyoleanolic acid 28-norolean-12-en-3β,18β-diol-16-one 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid 2R-hydroxynonadecanoic acid 2β,3β,16α,23-tetrahydroxyolean-12-ene-28-oic acid 3,15,16-trihydroxyhexadecanoic acid 3,4,5-trihydroxybenzoic acid 3,4-dichlorophenol 3,5,7-trihydroxychromone 3,7β-dihydroxy-18β-glycyrrhetinic acid 3-(6-hydroxybenzofuran-5-yl)-propionic acid 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate 3-hydroxy-13E-eicosenoic acid 3-hydroxy-26-oxo-kijanolide 3-hydroxy-5-methyl phenol 30-oxo-3β,13β,28-epoxy-16α,22β-oleananetriol 3R-hydrangenol 3S-hydrangenol 3β,13β,28-epoxy-16α,30-oleananetriol 3β,16α-dihydroxy-26-amino-5α,25ξ-cholestan-22-one 3β,20S,23S,30-tetrahydroxydammar-24-en-16-one 3β,24β-trihydroxy-21,23:22,28:26,28-triepoxy-5α-stigmasta-8(9),14(15)-dien 3β,6α,16β,25-tetrahydroxycycloartane 3β-hydroxyurs-20-en-28-oic acid 4,15'-dihydroxyfarnesyltoluquinol 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-enol 4-(hydroxymethyl)phenol 4-formyl-4-imidazolin-2-one 4-hydroxy-benzyl-thiocarbamate (Z) 4-hydroxylaminodinitrotoluene 4S,8S,12S,16S,20S-pentamethylheptacosanol 5,25-stigmastadienol 5,6,7,2'-tetrahydroxyflavone 5α-oleandrigenin 5β-spirostan-3β-ol 6,3',4'-trihydroxyflavanone 6,4'-dihydroxyflavanone 6,7,8-trihydroxycoumarin 6-hydroxyflavone 6-hydroxypurine 6E,10E,14Z-20-hydroxy-3S-geranyllinalool 6R,9S-3-oxo-α-ionol 7,4'-dihydroxyflavone 7,9,10-trixydroxy-3R-methyl-1H-3,4-dihydronaphtho-[2,3c]-pyran-1-one 7-hydroxy-4-methylcoumarin 7-hydroxycoumarin (umbelliferone) 7-hydroxyflavanone 8-hydroxydeca-2E,4Z-dienoic acid 8-hydroxygeraniol 9,11-dehydromanogenin 9-decen-1-ol abrusogenin acovenosigenin adinaic acid adipic acid ajugol aglycon aloesin aglycon alternariol anemarrhenasaponin I aglycon antirrhinoside aglycon asiatic acid azukisapogenol beta-alanine blumenol bupleurogenin A burnettramic acid A aglycon camelliagenin E cinnamyl alcohol citronellal conduritol A cosmosporaside C, D, E aglycon crotonic acid cynajapogenin A cytogenin cytosine damarenediol I dammar-23-en-3β,6α,12β,20S,25-pentol dammaran-3β,6α,12β,20S,24,25-hexol deoxyfusapyrone aglycon dihydrozeatin (9-protonated) diorcinol diphyllin dodecan-2S-ol ECA (ID 32158) eicosanol epicoccamide A, B, C aglycon epitrillenogenin eschweilenol C aglycon esculetin euphane-type triterpene euxanthone fisetin fomitoside H, I aglycon fomitoside K aglycon fridamycin E gibberellin A34 glaucogenin C glucobrassicin aglycon helminthosporoside aglycon hexadecan-1,16-diol hexan-1,6-diol hormodin hosenkol C hyenic acid iezoside aglycon isorhamnetinPosition isosakuranetin L-mandelonitrile L-threonic acid 1,4-lactone lotogenin lup-20(29)-en-3α-ol-23,28-dioic acid magnolol malfilamentoside A aglycon manogenin marmesin medicarpin metacrylic acid morin morolic acid mussaendoside A aglycon N6-benzyladenine neoglucobrassicin aglycon neohecogenin neriumogenin B neurosporaxanthin nicotinic acid nitrous acid nonacosanoic acid norathyriol O-(4-nitrobenzyl)hydroxylamine O-antigen (ID 29298) octadecane-1,2-diol olean-11,13(18)-dien-3β,24-diol-30-oic acid olean-12-en-3β,16α,22α,23,28-pentol OPS linker orellanine orobol ouabagenin p-hydroxystyrene parietin patriscabrol peonidin peptide pestaloside aglycon phenylacetic acid phosphamide phyllaemblic acid plantarenaloside aglycon platyphyllone pleurogenin polysaccharide pregn-5-en-3-ol-20-one pregn-5-en-3β,16α,20S-triol pregna-5,16-dien-3β-ol-20-one protein (VSG) protopanaxadiol R-(-)-5-hydroxymellein R1-barrigenol-23-oic acid ramamone rel-5-deoxy-(2R,3R,11S)-clitoriacetal rubrofusarin schidigeragenin A scopoletin shanzhiside aglycon silybin A silybin B skullcapflavone I skyrin < untitled 9 > < untitled 10 > < untitled 11 > < untitled 12 > < untitled 13 > < untitled 14 > < untitled 15 > < untitled 16 > < untitled 17 > < untitled 18 > < untitled 19 > < untitled 20 > soyasapogenol B spirolaxine spirost-5-en-3β,14α-diol surculoside aglycon syringic acid tamarixetin taxifolin timosaponin E1 aglycon toralactone tracheloside aglycon trans-resveratrol virgineone aglycon wistariasapogenol A α-ilexanolic acid β-ilexanolic acid (+)-10'-deoxyisolariciresinol (+)-5'-methoxyisolariciresinol (+)-catechin (+)-dehydrodiconiferyl alcohol (+)-epi-lupinine (+)-erysopine (+)-simulanol (+)-viridiflorol (-)-5'-methoxyisolariciresinol (-)-cis-chrysanthenol (-)-pinoresinol (1R)-3,5,5-trimethylcyclohex-3-enol (1R,2R,4R)-2,4-dihydroxy-1,8-cineole (1R,2R,4S,6R)-2,6-dihydroxyfenchane (1R,5S,6R)-5-(hydroxymethyl)-4,4,6-trimethyl-7-oxabicyclo-[4.1.0]heptan-2-one (1S,3R)-austrocortilutein (1S,3S)-austrocortirubin (1→2)-α-linked mannosyl chains (2-hydroxyethyl)trimethylammonium (2-methyl-5-nitrophenyl)methanol (22E,24R)-stigmast-7,22-dien-3α-ol (25R)-3β-hydroxy-5β-spirostan-12-one (2E)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (2E)-2-hydroxylmethyl-6-hydroxy-6-methyl-2,7-octadienoic acid (2E)-3-(6-hydroxy-1-benzofuran-5-yl)acrylic acid (2E,4E)-5-methyl-6-oxohepta-2,4-dienoic acid (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (farnesol) (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2R:3R)-dihydroquercetin (2S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid (2S,3R)-dihydrodehydroconiferyl alcohol9' (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (2S,3R,4E,8E)-2-amino-9-methyldocosa-4,8-diene-1,3-diol (2S,3R,4E,8E)-2-amino-9-methylpentadeca-4,8-diene-1,3-diol (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (2S,3S,4R,8E)-2-amino-8-octadecene-1,3,4-triol (2S,4R)-dihydroxypentanoic acid 1,4-lactone (2Z)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (2Z,5Z,8Z)-3,6,9,13-tetramethyltetradeca-2,5,8,12-tetraen-1-ol (3',4'-dihydroxyphenyl)butan-2-one (3R,6R)-trans-linalool-3,6-oxide (3R,6S)-cis-linalool-3,6-oxide (3S)-3,7-dimethyl-7-hydroxyoct-5-enol (3S,5R,6S,9R)-megastigmane-3,9-diol (3S,6R)-cis-linalool-3,6-oxide (3S,6S)-trans-linalool-3,6-oxide (3β,12β,20E)-3,12-dihydroxydammara-20(22),24-dien (3β,5α,25S)-3-hydroxyspirostan-12-one (3β,7S,12β,20S)-3,7,12,20-tetrahydroxydammar-5,24-dien (4-hydroxybenzyl)carbamothioic O-acid (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarbaldehyde (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarboxylic acid (4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-enone (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (5E,3R)-3,7-dimethyl-1,5-octadiene-3-ol (5S)-5-hydroxy-7,7-dimethyl-4,5,6,7-tetrahydro-3H-isobenzofuran-1-one (E)-3-(4-hydroxy-1-benzofuran-5-yl)prop-2-enoic acid (E)-4-hydroxy-2-(hydroxymethyl)but-2-enenitrile (E)-5-(3,5-dihydroxystyryl)benzene-1,2,3-triol (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (E)-caffeyl alcohol (HOCH2)2CHOCH(OH)CH(NHAc)CH2OH N-(1-((1,3-dihydroxypropan-2-yl)oxy)-1,3-dihydroxypropan-2-yl)acetamide (R)-2,7-dimethyloct-6-en-1-ol (R)-3,7-dimethyloct-6-en-1-ol (R)-4-hydroxymandelonitrile (R)-4-hydroxyphenyl-2-butanol (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (S)-3,7-dimethyloct-6-en-1-ol (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (S)-4-hydroxyphenyl-2-butanol (S)-torosachrysone (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (Z)-2-((4R,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6R)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(2-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (Z)-3-hexenol (Z)-3-hydroxy-3-phenyl-N-(sulfooxy)propanimidothioic acid (Z)-6-hydroxyaurone 1',2-binaphthalen-4-one-2',3-dimethyl-1,8'-epoxy-1,4',5,5',8,8'-hexaol 1,2,12-trihydroxycalamenene 1,2,14,19-tetrahydroxyabietatriene 1,2,3,4,5,7-hexahydroxyxanthone 1,2-dehydrovirgineone aglycon 1,27-septacosandioic acid 1,3,5,6-tetrahydroxyxanthen-9-one 1,3,5,8-tetrahydroxyxanthone 1,3-dihydroxy-4-(1,1-dimethyl-2-propenyl)benzene 1,5,9-epideoxologanic acid 1,8-dihydroxy-11-methylanthron 1-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-(7-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one 1-cyano-1-hydroxy-2-cyclopentene 1-deoxy-1-methyl-phSphC18 1-methylindolyl-3-acetothiohydroximate 1-naphthylcarbamic acid 1-naphtol 1-oleoyl-2-{12-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-[phospho-rac-(1-glycerol)] 1-tetradecanol 10-amino-1-carboxy-3,4,6-trihydroxyphenanthrene lactam 10-amino-1-carboxy-3,4-dihydroxyphenanthrene lactam 10-hydroxymajoroside aglycon 11-(4-methylphenyl)-undecanoic acid 11-cyclohexylundecanoic acid 11-deoxoglabrolide 11-deoxyglycyrrhetic acid 11-hydroxy-7,9,13-hexadecatrienoic acid 11βH,13-dihydro-zaluzanin C 12-hydroxyjasmonic acid 12β-hydroxycimigenol 13-cis-crocetin 13-hydroxy-9,11,15-octadecatrienoic acid 14-hydroxy-isomargaric acid 15,16-dihydroxyisopimar-7-en-19-oic acid 15-acetyl-4-deoxynivalenol 15-hydroxygermacra-1(10),4,11(13)-trien-(l2,6):(14,8)-diolide 15-methylhexadecasphinganine 16-hydroxyisopimar-6,8(14)-dien-19-oic acid 16-methylnonadecanoic acid 16α-hydroxy-23-deoxyprotobassic acid 17(20)-dehydrocryptogenin 17-hydroxyoctadec-9E-enoic acid 17β-pregn-5-en-3β,8β,12β,14β,15β-pentol-20-one 18-hydroxylinoleic acid 1α-hydroxy-ent-13-epi-manoyl oxide 2'-methoxy-4,4',6'-trihydroxychalcone 2,2',3-trihydroxy-hexane-1,6-dioic acid 2,2,2-trifluoroacetic acid 2,2-dimethyl-2H-chromen-7-ol 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid 2,2-dimethylchromen-6-ol 2,3,4-trichlorophenol 2,3,6-trichlorophenol 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione 2,3-dichlorophenol 2,3-dioxopropanoic acid acetal 2,4,5-dichloroaniline 2,4,5-trimethylresorcinol 2,4,6-trichlorophenol 2,4,7-triamino-5-hydroxyoctandoic acid 2,4-dichloroaniline 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one 2,4-dihydroxy-5-chloro-6-propyl-phenol 2,4-dihydroxy-5-chloro-6-propylphenol 2,4S-dimethyl-docos-2E-enoic acid 2,5,6-trimethylresorcinol 2,5-dichlorophenol 2,5-dideoxy-2,5-imino-DL-glycero-D-manno-heptitol 2,5-dimethylresorcinol 2,6,10,14-tetramethylhexadeca-6,10,15-triene-2,3,14-triol 2,6-naphthalenediol 2-(2,3-dihydroxypropylsulfanyl)acetic acid 2-(hydroxymethyl)-3-propylphenol 2-(hydroxymethyl)-4-nitrotoluol 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol 2-(tetradecyl)hexadecanol 2-azidoacetic acid 2-chloroacetic acid 2-deoxyschidigeragenin C 2-ethyl-3-methylmaleimide 2-hydroxy-3-methylpentanoic (isoleucic) acid 2-hydroxyoctadeca-6,10-dienoic acid 2-methoxy-4-[(1R,2S)-1,3-dihydroxy-2-[2-methoxy-4-(3-hydroxypropyl)phenoxy]propyl]phenol 2-octyl-4,6-dihydroxybenzoic acid 2-oxindole-3-acetic acid 2-oxo-uncargenin A 2-oxoethylideneamino uracil 2-oxopropylideneamino uracil 2-[4-(hydroxymethyl)triazol-1-yl]ethanol 20-hydroxyicosa-5Z,8Z,11Z,14Z-tetraenoic acid 20S,24S-epoxy-dammaran-3β,6α,12β,25,26-pentol 20S-isocholesterol 20β-carboxy-30-norolean-11,13(18)-dien-3β-ol 20β-olean-12-en-3β,23-diol-28,29-dioic acid 21-hydroxycimigenol 22-dihydroergosterol 22R,25-epoxy-9,19-cyclolanosta-3β,16β,24S-triol 22R-21R,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-21S,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol 22R-witha-5,24-dien-1α,3β,20R-triol-olide 22S,25R-spirost-5-en-26-one-3β,15α,23R-triol 22S-3β,16α,29-trihydroxy-cycloart-24-en-26,22-olide 22α,25R-spirosol-5-en-3β,23S-diol 22α-hydroxyoleanolic acid 22β-solasodine 23-acetylsolanidine 23-hydroxyursolic acid 23-oxo-olean-12-en-2β,3β-diol-28-oic acid 24-hydroxy-11-deoxoglycyrrhetic acid 24S,25S-spirostane-2α,3β,5α,6β,24-pentol 25R-17,23-epoxy-3β,23S,31-trihydroxy-lanost-8-en-26-oate 23,36-lactone 25R-5α-furostan-2α,3β,22α,26-tetrol 25R-5α-furostan-3β,6α,22,26-tetrol 25R-5β-furostan-2β,3β,22,26-tetrol 25R-5β-furostan-3β,22,26-triol 25R-5β-furostan-3β,22α,26-triol 25R-cholest-5-en-3β,16β,22,22',26-pentol 25R-furost-5-en-2α,3β,22α,26-tetrol 25R-furostan-1β,2β,3β,4β,5β,22,26-heptol 25R-furostane-2α,3β,5α,6β,22,26-hexol 25R-spirost-5-en-2α,3β-diol 25S-5α-furostan-3β,22α,26-triol 25S-5α-spirostan-2α,3β,6β-triol 25S-spirost-5-en-2α,3β,24S-triol 25S-spirost-5-en-3β,17,24R-triol 27-deoxyacetylacteol 27-hydroxyursolic acid 28-norolean-12-en-2β,3β,17,23-tetraol-16-one 2E,4E-decadienoic acid 2E-decaene-4,6-diyn 2R-hydroxy-tetracos-17Z-enoic acid 2R-hydroxytricosanoic acid 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid 2R-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid 2S,17,18S,22R-tetrahydroxyhexacosanoic acid 2S-aminooctadecanol 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid 2α,3β,19α-trihydroxy-urs-12-en-24,28-dioic acid 2β,3β-dihydroxy-30-norolean-12,20(29)-diene-23,28-dioic acid 3'-prenylapigenine 3,15α-dihydroxy-18β-glycyrrhetinic acid 3,16-dihydroxyhopane 3,4,5-trichloroaniline 3,5,6,7,8,4'-hexahydroxyflavone 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) 3,5-dihydroxycinnamic acid 3,6-diisopropylpyrazine-2,5-diol 3,7,11,15,19,23,27-heptamethyl-octacosa-2E,6E,10E,14E,18E,22E,26-heptaen-1-ol 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid 3,7,11,15-tetramethylhexadeca-2Z,6E,10E,14-tetraen-1-ol 3,7,11,15-tetramethylhexadeca-2Z,6Z,10Z,14-tetraen-1-ol 3,7,11-trimethyldodeca-2Z,6E,10-trien-1-ol 3,7-dimethylocta-2Z,6-dien-1-ol 3,7-dioxo-isopimara-8(14),15-diene-19-ol 3,7-dioxo-isopimara-8(9),15-diene-19-ol 3-(4-hydroxy-1-benzofuran-5-yl)propanoic acid 3-beta-hydroxy 16,17-alpha-epoxypregnenolene 3-deoxyhexitol 3-hydroxy-2-Methyl-[S-(R,R)]-butanoic acid 3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21E-enoic acid 3-hydroxy-dihydro-β-ionone 3-hydroxymethyl-2(5H)-furanone 3-methoxy-1,4-hydroquinone 3-methoxy-8-methylnaphthalene-1,2-diol 3-methoxyindole 3-methyluracil 3-oxo-20(S)-protopanaxatriol 3-oxo-isopimara-8(14),15-diene-7α,19-diol 3-phenylpropan-1-ol 3R,5R-dihydroxydecanoic acid 3R-thunberginol I 3S,11S-ipurolic acid 3S-phyllodulcin 3S-thunberginol I 3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoic acid 3α,11α-dihydroxylup-20(29)-en-28-oic acid 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid 3β,20-dihydroxylupan-28-oic acid 3β,21β,24-trihydroxy-22-oxoolean-12-ene 3β,23-dihydroxy-urs-12-en-28-oic acid 3β,24β,26,28α-tetrahydroxy-22,28-epoxy-5α-stigmasta-8(9),14(15)-dien-21,23-lactone 3β,4α,16α-trihydroxy-23-norolean-12-en-28-oic acid 3β,7β,16β-trihydroxycholest-5-en-23-one 3β-hydroxymanool 4',5'-dihydro-4'-hydroxyascochlorin 4,4'-dihydroxybenzophenone 4,8,12,16,20-pentamethylheptanol 4,8-dihydroxy-3-methyl-dihydroisocumarin 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol 4-(3-hydroxybutyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one 4-(aminosulfonyl)-7-thio-2,1,3-benzoxadiazol 4-(dimethylamino)phenyl]diazenyl}phenol 4-amino-2-hydroxybutanol 4-aminophenol 4-chlorophenyl carbamic acid 4-chlorothiophenol 4-deoxynivalenol 4-hydroxy-1,8-cineole 4-hydroxy-2,5-dimethylfuran-3(2H)-one 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile 4-hydroxybenzoic acid 4-hydroxybenzyl cyanide 4-hydroxyphenylpyruvic acid 4-imino-1,4-dihydro-3-pyridinecarboxylic acid 4-methyl-7-hydroxycoumarin (4-methylumbelliferone) 4-methylthiobutylthiohydroximate 4-methylumbelliferone 4-OH-glucobrassicin 4-oxo-β-ionol 4-oxonicotinamide 4-pyridylcarbamic acid 4S-methylheptacosanol 4β,23S-17,23-epoxy-3β,22β,28-trihydroxy-27-norlanost-8-en-24-one 5,4'-dihydroxyflavone 5,4'-dimethoxy-3'-prenylbiochanin 5,6,8-trihydroxy-3-methylisocoumarin 5,6-epoxy-9-hydroxyionol 5,7,2',6'-tetrahydroxyflavone 5-allylbenzene-1,2,3-triol 5-alpha-cholestan-3-beta-ol 5-heptylresorcinol 5-nitropyridone 5-oxovaleric acid 5Z,8Z,11Z,14Z,17Z-docosapentaenoic acid 5α,22R,25S-6-oxo-22,26-epoxycholestan-7-en-3β,26R-diol 5α-furost-25(27)-en-1β,3α,22,26-tetrol 5α-furosta-25(27)-en-1β,3β,22,26-tetrol 5α-lanosta-8,24-diene-3α,21-diol 5α-pregnan-3β,14β,20-triol 5β-furostan-3β,22α,26-triol 6'-hydroxynorkurarinone 6,10-dihydroxy-3,9-diketo-ionol-4-en 6,7-dihydroxy-dihydrolinalool 6,8-dihydroxy-3-methylisocoumarin 6-(3-hydroxybutyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid 6-gingerdiol 6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethyl-2,5-cyclohexadien-1-one 6-hydroxyflavanone 6-methyllumazine 6S-menthiafolic acid 6β,23-dihydroxytormentic acid 6β-hydroxyhovenic acid 6β-hydroxyipolamide aglycon 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one 7,8-dihydroxyflavone 7-desmethyldeoxyneofusapyrone aglycon 7-hydroxy-2-(2-phenylethyl)chromen-4-one 7-hydroxyugandoside aglycon 7-oxo-phenylethane-3,4,8-triol 8,14-seco-pregn-6-en-3β,5β,12β,17α,20S-pentol-8,14-dione 8-azido-octanol 8-chloranyl-6-hydroxy-2-(2-phenylethyl)chromen-4-one 8-epi-torilolone 8-epiloganic acid aglycon 8-epitecomoside aglycon 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid 8-phenyloctanoic acid 8Z-hexadecenoic acid 9-dehydroxyeurotinone 9-fluorenylmethoxycarbonyl (Fmoc) 9-hydroxy-(10E,12Z,15Z)-10,12,15-octadecatrienoic acid 9Z,12Z,15Z-octadecatrienoic acid abutiloside D,F aglycon abutiloside E,G aglycon acetamide acetonyl acremonin A acteol akanthopyrone A aglycon akanthopyrone B aglycon akanthopyrone C aglycon akanthopyrone D aglycon aleurodiscal aglycon alpha-zearalenol Am,1-cyclo-D-ManaN3NAmA amycolamicin aglycon 1 anagalligenone anagalloside B aglycon apigenin apocynol A aquayamycin-type angucycline arbortristoside A, C aglycon arjunolic acid asperflavin aspergillusene A astraisoflavan astrapterocarpan atractyligenin avenacin A aglycon core avenacin B aglycon core b-alanyl-DNCP bacopasaponin aglycon = SMILES C/C(C)=C\[C@H]6C{18}[C@](C)(O)C4C3CCC2[C@@]1(C)CC{3}[C@H](O)CC1CC[C@@]2(C)[C@]35CCC4(OC5)O6 barbatoside aglycon benzylacetothiohydroximate beta-sitosterol beta-zearalenol betulaheptaprenol biochanin A bonaspectin aglycon core caflanone calotropagenin caralasigenin cardamonin carnemycin H aglycon catalpol aglycon cholest-5,24-diene-1β,3β,16β,22S-tetrol cholest-5-ene-3β,16β,22S-triol chondrillasterol chromane moiety cimiracemoside F,G aglycon cirsimaritin cis-pentaprenol (4cis, 0trans) citral colleflaccinoside aglycon colletotrichamide A aglycon colletotrichamide B aglycon colletotrichamide C aglycon colletotrichamide D aglycon colletotrichamide E aglycon coniferyl aldehyde corotoxigenin corynomycolic acid coumestrol cucurbit-5-en-3β,22S,23R,24R,25-pentol cucurbitacin I cyclogalagenin C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 dammar-25-en-3β,12β,20S,24S-tetrol dammaran-3β,12β,20S,24,25-pentol deacetyl 16-dehydropregnenolone deacetylasperulosidic acid aglycone deacetylipecoside aglycon deacetylnomilin decaprenol decarboxyhydroxycitrinone dehydrodiconiferyl alcohol dehydroepiandrosterone demethylalangiside aglycon dendranthemoside B aglycon dermocybin di(2-hydroxyethyl)amine dictamnoside A aglycone dictamnoside B aglycone dihydroconiferyl alcohol dihydroferulic acid dihydrosarcostin dioxolane derivative diplazioside VII aglycon diplopimarane djalonensone dongtingnoid A aglycon dongtingnoid B aglycon dongtingnoid C aglycon dongtingnoid D aglycon dongtingnoid E aglycon dT(6-4)T dumortierigenin echioidinin elaeicolaside A aglycon elenolic acid derivative emodinanthrone enoxolone epi-holacurtine aglycon epi-vogeloside aglycon epicoccamide D aglycon ergostane dimer erinacine Q aglycon etoposide eupteleogenin eustomorusside aglycon exophilin A1 fagomine fraxinol furost-5-en-3β,14α,22R,26-tetrol furost-5-en-3β,14α,22S,26-tetrol furost-5-ene-3β,22,26-triol fusicoccin H aglycon fusicoccin Q aglycon gagaminin galactomannan galiridoside aglycon ganoderic acid C2 ganosinoside A aglycon gardoside aglycon geranylnerol gingkotoxin ginsenoside Rh2(S) aglycon glabrolide gliocladinin C aglycon glochidionolactone C,D aglycon glochidionolactone E,F aglycon glycan chain (ID 22503) glyscavin A aglycon glyscavin B aglycon glyscavin C gonocaryoside E core aglycon gotjawaside aglycon guaiacylglycerol H, sugar residue or OS unit hederagenin hederatriol hellebrigenin heptaprenol (4cis, 2trans) herbacetin hesperetin dihydrochalcone hexadec-7E-enoic acid hexadecenol holacurtine aglycon holocalin hongguanggenin honokiol hydroquinone TIIA hydroxyphthioceranic acid hydroxyphthioceranoic acid hypoxyloside G aglycon hyrcanoside aglycon icariside B1 aglycone icariside B2 aglycon indigotide A aglycon indole-3-acetate indole-3-carbaldehyde indole-3-carboxylic acid indole-3-propionate indole-3-pyruvic acid iridoid glycoside iriflophenone irilone isobutanol isocoumarin moiety isoferulic acid isomacedonic acid isonuatigenin isopatriscabrol isopentenyladenine isoxanthohumol jatropham joazeiroside A,B aglycon judaicin jujubogenin20 julibrogenin C katacine kijolanitol kinetin kinoin A kolokoside A aglycon kolokoside B aglycon kolokoside C aglycon kolokoside D aglycon l-borneol L-erythro-biopterin labdane-type diterpene 1 laetiposide E aglycon lamiridoside aglycon Lewis (x/y) antigen-O-antigen Lewis (y) antigen-O-antigen ligustaloside aglycon ligustroside aglycon linalool lipid-linked oligosaccharide lisianthioside aglycon litocholic acid lupa-12,20(29)-dien-3,28-diol maackiain machaerinic acid γ-lactone maclurin macrosporin maesopsin malsteroside A, B aglycon malvidin-4-vinylcatechol mayoside aglycone melittoside methyl (R)-2-hydroxypropanoate methylazoxymethanol methylophiopogonone A moracin M morphine morusin mycol-11E-enic acid mycolate derivative mycolate derivative B mycophenolic acid mycosporine myrothecoside aglycon myxol N-(2-bromo-4-(trifluoromethyl)phenyl)hydroxylamine N-(4-aminobutyl)-2,3-dihydroxypropanamide N-methyl-L-proline N6-isopent-2-enyladenine (9-protonated) naphtalene-1,6-diol naphthalen-1,8-diol naphthaleneacetate narciclasine naringenin chalcone NBD-ceramide (6-{[(N-7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]caproyl}sphingosine) nepetin norlichexanthone noroleanolic acid notoginsenic acid novobiocin O-antigen (ID 3580) O-polysaccharide (ID 22025) O-side chain antigen (ID 332) obacunone olean-11,13(18)-dien-3β-ol-30-oic acid olean-12-en-2β,3β-diol-28-oic acid olean-12-en-3β,21α,24-triol-29-oic acid olean-12-en-3β,23-diol-22-one olean-9,12-dien-3β,21α,29-triol olean-9,12-dien-3β,21β,29-triol olean-9,12-dien-3β,21β-diol-29-oic acid oligoporin A aglycon oligoporin B aglycon oligoporin C aglycon olomoucine oroxylin A orthosporin p-anisyl alcohol p-azidobenzoic acid p-coumaryl aldehyde pantoyllactone penstemoside aglycon pentaprenol (2cis, 2trans) pentologenin phenolic phenylacetohydroximate phenylpropanothiohydroximate phenylpropanoxyhydroximate phialotide E aglycon phlomoside A aglycone phyllanthurinolactone aglycon phyllanthusol aglycon core phytolaccagenin picloram pierisformoside D-E aglycon pierisformoside F aglycon polycavernoside B aglycon polypeptide polyteichoate (ID 30451) pratensein pregn-5-en-3β,14β-diol-20-one pregn-5-en-3β,16β,20R-triol pregnan-3β,14β,15β,16α-tetrol-4-one pregnenolene propane-1,3-diol protobioside aglycon protopanaxatriol questin R-(-)-mellein R-3-hydroxyundecanoic acid resorcinoside A aglycon rhamnocitrin rifampin rotundiogenin A rotundioic acid rubiadin sandaracopimara-8(14),15-diene-3β,7α,19-triol sandrosaponin II,VII aglycon sarcogenin sarmentogenin schidigerasaponin F aglycon scillarenin A secoisolariciresinol secologanin aglycon diacetal secologanoside aglycon securigenin serotonin sesquiterpene 1 sexangularetin shanzhiside aglycon11 siaresinolic acid sinapyl alcohol sinapyl aldehyde < untitled 21 > < untitled 22 > < untitled 23 > < untitled 24 > < untitled 25 > < untitled 26 > < untitled 27 > < untitled 28 > < untitled 29 > < untitled 30 > < untitled 31 > < untitled 32 > < untitled 33 > < untitled 34 > < untitled 35 > < untitled 36 > < untitled 37 > < untitled 38 > < untitled 39 > < untitled 40 > < untitled 41 > < untitled 42 > < untitled 43 > solanesol solaverol A sominone sophoricoside sordarin C aglycon sordarin E aglycon sphinga-4E,8E-dienine spirosta-5,25(27)-dien-1β,2α,3β-triol spirosta-5,25(27)-diene-1β,3β,21,23S,24S-pentol sporormielloside aglycon sporuloside aglycon stauntogenin strictosamide aglycon styron taraxastane-3β,16β,20β-triol taraxastane-3β,20β,28-triol taurine terminolic acid testosterol tetradecane-1,13-diol tetrangomycin tetraphyllin B aglycon thalicogenin A1 thalictoside C aglycon thomandertriol threo-syringoylglycerol thunberginol I tibeticoside aglycone torosachrysone trans-p-menthane-7,8-diol transandrosterone trichobrasilenol triclosan trillenogenin triptotriterpenic acid B tumascone B ugandoside aglycon7 unidentified 12-hydroxytridecenoic acid unidentified macrolide unidentified oligosaccharide unknown urdamycin A aglycon urdamycinone B aglycon valoneic acid dilactone vanilin vavain vernoniol A2 virescenoside M aglycon virescenoside N aglycon virescenoside W aglycon virescenoside X aglycon virescenoside Z11, Z15 aglycon virescenoside Z12, Z18 aglycon virescenoside Z13, Z17 aglycon virescenoside Z5 aglycon vogeloside aglycon withaferin A xanthohumol xanthone xylapapuside B aglycon zeatin α-1,6-mannan backbone α-mycolic acid α-spinasterol α-vinyl-1,2,3,4,4a,7,8,8a-octahydro-α,1,2,4a,5-pentamethyl-1-naphthalenepropanol β-cymaronic acid δ-lactone Δ16-8β-hydroxydigitoxigenin (+)-1-hydroxy-syringaresinol (+)-5,5'-dimethoxy-lariciresinol (+)-5-methoxy-lariciresinol (+)-8,8'-dimethoxy-secoisolariciresinol (+)-angelicoidenol (+)-cis-khellactone (+)-α-viniferin (-)-anymol (-)-dihydrocubebin (-)-epicatechin (-)-epipinoresinol (-)-epitaxifolin (-)-isolariciresinol (-)-lariciresinol (-)-massoniresinol (-)-perillic alcohol= SMILES CC([C@@H](CC1)CC=C1{7}CO)=C (-)-taxifolin (1'R)-1'-(3-hydroxy-4-methoxyphenyl)etane-1',2'-diol (10E,12Z)-carnemycin B aglycon (10Z,12E)-carnemycin B aglycon (13R)-tetrahydroberberrubine (13S)-tetrahydroberberrubine (1E,4E)-5-(methylsulfinyl)-N-(sulfooxy)pent-4-enimidothioic acid (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (1R,2R,4S)-2,4-dihydroxy-1,8-cineole (1R,2R,4S)-2-hydroxy-1,8-cineole (1R,2S,4R,5S)-2,6,7-trihydroxyfenchane (1R,2S,4S)-2-hydroxy-1,8-cineole (1R,2S,4S,6R)-2,6-dihydroxy-1,8-cineole (1R,3R)-1-mercaptocyclopent-4-ene-1,3-diol (1R,3R)-3-hydroxy-1-carboxybutyl (1R,3S,4S,6R)-6,9-dihydroxyfenchone (1R,4R,5S)-5-hydroxyfenchone (1R,4S,6R)-6-hydroxyfenchone (1R,6R,9R)-6,9,11-trihydroxy-4-megastigmen-3-one (1R,7R,10S)-11-hydroxyguai-4-ene-3,8-dione (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (1S,2R,4R)-2-hydroxy-1,8-cineole (1S,2R,4S,5R)-2,5-dihydroxy-1,8-cieole (1S,2S,4R)-2-hydroxy-1,8-cineole (1S,2S,4S)-2,6-dihydroxy-1,8-cineole (1S,2S,4S)-2,7-dihydroxy-1,8-cineole (1S,2S,4S,5R)-2,5-dihydroxy-1,8-cineole (1S,3R,4R)-8,10-dihydroxyfenchone (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (1S,3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (1S,3S)-austrocortilutein (1S,3S,4R)-8,10-dihydroxyfenchone (1S,4R)-1,4-dihydroxycyclopent-2-ene-1-carbonitrile (1S,4R)-10-hydroxyfenchone (1S,4R,5R)-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexanol (1S,4S,5R,6R,7S,10S)-trihydroxyeudesmane (1S,4S,5S,6R,7R,10S)-dihydroxymaaliane (1S,7R,8S,10S)-8-hydroxyguai-4-en-3-one (2-methoxy-6-vinylphenyl)methanol (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (22R,24E)-16β,22-epoxy-5α-cycloarta-24-ene-3β,26-diol (22R,24S)-22,25-epoxy-5α-cycloartane-3β,16β,24-triol (23S,24S,25S)-spirost-5-en-1β,3β,23,24-tetrol (24E)-stigmasta-7,24(28)-dien-3β-ol (24S)-24-ethyl-5α-cholesta-7,25-dien-3β-ol (24S)-3β,16β,24,25-tetrahydroxy-9,19-cyclolanost-6-one (25R)-3β,6α-dihydroxy-5α-spirostan-12-one (25R)-5α-spirostan-1β,2α,3β-triol (25R)-spirost-5-en-1β,2α,3βtriol (2E)-2-hydroxy-3-(4-hydroxyphenyl)acrylic acid (2E,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (2R)-2-hydroxy-2-methylbutanenitrile (2R)-liquiritigenin (2R,3E)-2-hydroxy-3-decenoic acid (2R,3R)-3-hydroxy-2-methylbutanoic acid (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (2R,3S,4E)-4-sphingenine-C18 (2R,5S)-2-(1,2S-dihydroxypropan-2-yl)-5-methylcyclohexan-1-one (2R,6ζ)-3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene (2S) or (2R) O-methylphosphamide (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (2S,3R)-2-amino-9-methyloctadec-4-ene-1,3,8,9-tetraol (2S,3R)-2-amino-9-methyloctadecane-1,3,8-triol (2S,3R)-dihydrodehydroconiferyl alcohol (2S,3R,4E)-2-amino-1,3-dihydroxy-9-methylene-4-octadecen-8-one (2S,3R,4E,8E)-2-amino-9-methylheptadeca-4,8-diene-1,3-diol (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (2S,3R,4E,8E)-4-hydroxy-9-methyl-4,8-sphingadienine-C18, (4E,8E)-2-amino-4-hydroxy-9-methyloctadeca-4,8-diene-1,3-diol (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (2S,3S)-3-(hydroxymethyl)-3-methyloxirane-2-carbonitrile (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (2S,3S,4R)-2-aminononane-1,3,4-triol (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,3S,4S,5R)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (2S,4E,8E)-2-amino-9-methyltricosa-4,8-diene-1,3-diol (2S,4E,8E)-4,8-sphingadienine-C18 (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (2S,4E,8Z)-4,8-sphingadienine-C18 (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (2S,5R)-2-hydroxy-2-(hydroxymethyl)-6,10,10-trimethyl-1-oxaspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (2S,7E)-7-sphingenine-C16 (2Z)-2-aminobut-2-enoic acid (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (2Z,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (3E,6R)-2,6-dimethyl-3,7-octadiene-2,6-diol (3E,7E)-1,6,9-trihydroxy-3,7-dimethylnona-3,7-dien-2-one (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (3R)-vestitol (3R,6R)-6-(3-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol (3R,6R)-trans-linalool-pyranoid (3R,6S)-trans-linalool-pyranoid (3R,8E)-3-hydroxy-5,8-megastigmadien-7-one (3S)-1-octanol (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol (3S,6R)-trans-linalool-pyranoid (3S,6S)-trans-linalool-pyranoid (3β,12β,20S,24Z)-3,12,20,26-tetrahydroxydammar-24-en (3β,4α)-23-hydroxyolean-12-en-28-oic acid (3β,5β,6α,8α,9β,16β,24S)-9,19-cyclolanostane-3,6,16,24,25-pentol (3β,6α,12β,20S,24R)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,20S,24S)-3,6,12,20,24,25-hexahydroxydammarane (3β,6α,12β,24R)-20,24-epoxydammaran-3,6,12,25-tetrol (4-hydroxyphenyl)-(2,3,5,6-tetrahydroxyphenyl)methanone (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (4R)-3-(2,4-dihydroxyphenyl)-4-(4-hydroxybenzyl)but-2-en-4-olide (4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde (4R)-4-hydroxydihydrofuran-2-one (4R)-p-menth-1-ene-7,8-diol (4R)-α-terpineol (4R,6R)-carveol (4R,6S)-carveol (4S)-4-hydroxydihydrofuran-2-one (4S)-α-terpineol (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (5E,9Z)-2-aminononadeca-5,9-diene-1,3-diol (5αh)-6α-8-epidihydrocornin aglycon (5αh)-6α-8-hydroxy-8-epiloganin aglycon (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (8R,10S)-3β,6β,9α-trihydroxy-labda-13Z-en-16,15-olide (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (9S)-9-dihydroerythronolide A (E)-2,6-dimethylhepta-2,5-dienoic acid (E)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (E)-2-(hydroxymethyl)but-2-enenitrile (E)-2-ethylbut-2-enoic acid (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (E)-2-methylbut-2-ene-1,4-diol (E)-2-phenyl-N-(sulfooxy)ethanimidothioic acid (E)-3-hydroxy-N-(sulfooxy)pent-4-enimidothioic acid (E)-4-(methylsulfonyl)-N-(sulfooxy)butanimidothioic acid (E)-4-(methylthio)-N-(sulfooxy)butanimidothioic acid (E)-4-hydroxybut-2-enenitrile (E)-6-amino-5-((2-oxopropylidene)amino)pyrimidine-2,4(1H,3H)-dione (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (E)-but-2-en-1-ol (E)-N-(sulfooxy)but-3-enimidothioic acid (E)-N-(sulfooxy)pent-4-enimidothioic acid (R)-2-hydroxy-2-phenylacetamide (R)-5-hydroxy-6-((1E,3E)-6-hydroxyhexa-1,3-dien-1-yl)-2-(hydroxymethyl)thieno[2,3-e]isobenzofuran-8(6H)-one (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (R)-eriodictyol (R)-naringenin (R)-naringeninC8 (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (S)-3,3-bis(hydroxymethyl)oxirane-2-carbonitrile (S)-3-hydroxymandelonitrile (S)-3-hydroxyundecanoic acid (S)-4-hydroxydihydrofuran-2(3H)-one (S)-naringeninC8 (stereo at C5 is unknown) 5,8-dihydroxy-2,6-dimethyl-octa-2E,6E-dienoic acid (Z)-1-mercapto-2-(1-methoxy-1H-indol-3-yl)ethylidene-amino sulfate (Z)-1-mercapto-4-(methylsulfinyl)butylidene-amino sulfate (Z)-1-mercapto-5-(methylsulfinyl)pentylidene-amino sulfate (Z)-1-mercapto-5-(methylthio)pentylidene-amino sulfate (Z)-1-mercapto-9-(methylsulfinyl)nonylidene-amino sulfate (Z)-2-((4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-((4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (Z)-2-(4-hydroxyphenyl)acetaldehyde oxime (Z)-24-methyl-5α-lanosta-8,23,25-trien-3α-ol-21-oic acid (Z)-3-hydroxy-2-(hydroxymethyl)acrylic acid (Z)-3-methyl-dodeca-1,10-dien (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (Z)-4-hydroxy-2-methylbut-2-enenitrile (Z)-4-hydroxybut-2-enenitrile (Z)-7-hydroxycinnamic acid (Z)-8-hydroxycinnamic acid (Z)-N-hydroxybut-3-enimidothioic acid (Z)-p-coumaryl alcohol (Z,S)-jasmololone (αR)-α,3,4,2',3',4'-hexahydroxydihydrochalcone -3,4)aDGlcp(1- moiety 1',2'-diphenylethane-3,4,5,11,12-pentol 1',3',4'-butanetriol 1,11-dichloroarcyriaflavin A 1,2,10-trihydroxy-dihydro-trans-linalool-3,6-oxide 1,2,3,4,5-pentahydroxyxanthone 1,2,3,4,7-pentahydroxyxanthone 1,2,3,4-tetrahydroxycyclopentanecarboxylic acid 1,2,3,5-tetrahydroxyxanthone 1,2,5-trihydroxy-6-hydroxymethylanthraquinone 1,3,25-hexacosanetriol 1,3,4,5,6,7-hexahydroxyheptanol 1,3,4,7-tetrahydroxyxanthone 1,3,5,6,7,8-hexahydroxyxanthone 1,3,5-trihydroxyxanthone 1,3,6-trihydroxy-7-methoxyxanthone 1,3-dihydroxy-2,7-dimethoxyxanthone 1,3-dihydroxy-6-methylanthracene-9,10-dione 1,3R,25R-hexacosanetriol 1,3R,27R-octacosanetriol 1,3S,25R-hexacosanetriol 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione 1,4-cis-dihydroperillyl alcohol 1,4-dihydroxy-2-methoxyanthracene-9,10-dione 1,4-trans-dihydroperillyl alcohol 1,5,6-trihydroxyxanthone 1,5-deutero-2-amino-4,6-dideoxy-hexitol 1,5-deutero-2-amino-4,6-dideoxy-xylohexol 1,6-dihydroxyhexane-2,5-dione 1,6S-dihydroxy-2,6-dimethyl-octa-2E,7-dien 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol 1-(2-hydroxyphenyl)-3-phenylpropane-1,2-diol 1-(3,4-dihydroxyphenyl)-propan-1-one 1-(3,4-dihydroxyphenyl)ethanone 1-(4-carboxybenzyl)-1-methylpiperidin-1-ium 1-azido-1-deoxy-b-D-glucopyranose 1-deglucosylpenstemonosidic acid aglycon 1-deoxychiisanoside aglycon 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide 1-hydroxy-3-methoxyanthracene-9,10-dione 1-hydroxy-5(E)-tridecene-7,9,11-triyne 1-hydroxy-6(E)-tetradecene-8,10,12-triyne 1-hydroxyversicolorin B 1-Methoxyindolylmethyl 1-methyl-D-prolinamide 1-N-Methyl-2-deoxy-streptamine 1-naphthol 1-octen-3-ol 1-phenazinecarboxylic acid 10'-dehydroxy-3-oxo-memnoconol 10-acetoxymajoroside 10-acetylmonomelittoside 10-deacetoxy-4-deacetyl-2-debenzoyl-baccatin III 10-deoxygeniposidic acid aglycon 10-hydroxy-(5αh)-6-epidihydrocornin aglycon 10-hydroxy-cis-linalool-3,6-oxide 10-hydroxy-oleuropein aglycon 10-hydroxy-trans-linalool-3,6-oxide 10-hydroxymajoroside 10-hydroxystearic acid 10-hydroxyundecanoic acid 10R-hydroxystearic acid 10α,11-dihydroxycadin-4-ene 11,13-dihydro-13-methoxy-8-epidesacylcynaropicrin 11,13-dihydrotaraxinic acid 11-(4-fluorophenyl)-undecanoic acid 11-(4-trifluoromethylphenyl)-undecanoic acid 11-deoxyisochiisanoside aglycon 11-hydroxycanthin-6-one 11-hydroxyoctadeca-7E,9E-dienoic acid 11-hydroxyscilliglaucoside aglycon 11-hydroxystearic acid 11-oxo-olean-12-en-3β,16α,28-triol 11α,13-dihydro-4H-tomentosin 11α,13-dihydro-4H-xanthalongin 11α-methyl-lactucin 11β,13-dihydro-4H-tomentosin 11β,13-dihydro-4H-xanthalongin 11β,13-dihydrointegrifolin 11β,13-dihydrourospermal A 12',13'-trans-14',15'-dihydrobacillaene B aglycon 12-amino-dodecanoic acid 12-hydroxytrichobrasilenol 12-ketoporrigenin 12-oxo-20S-protopanaxadiol 12β,16β-dihydroxydigitoxigenin 12β,20(S)-dihydroxydammar-3-one 12β,21,23ξ,29-tetrahydroxytirucalla-7,24-dien-3-one 12β-hydroxy-coroglaucigenin 12β-hydroxydesacetylscillirosidin 12β-hydroxyhellebrigenin 12β-hydroxyisorhodeasapogenin 13-carboxyblumenol C 13-ent-labdadien-16,15-olid-19-oic acid 13-epitorreferol 13-hydroxyblumenol C 13-hydroxyindigotide A aglycon 13E-labda-8(17),13-dien-3β,15-diol 13β,28-epoxy-30,30-dimethoxyolean-3β,16α-diol 13β,28-epoxy-olean-11-en-3β,16α,22α,23-tetrol 13β,28-epoxy-olean-11-en-3β,23-diol 13β,28-epoxy-oleanan-3β,16α-diol-29-oic acid 13β,28-epoxy-oleanan-3β,16β-diol 14,16-dianhydrogitoxigenin3 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) 14-hydroxycretenolide 14-O-methylacetalurospermal A 14R,20ζ,22R-1-oxo-witha-5,24-dien-3β,14,20-triol-olide 14R-hydroxypalmitic acid 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid 15-hydroxy-2-oxy-19-norkaur-16-en-18-oic acid 15-hydroxy-linoleic acid 15-hydroxyhexadec-9E-enoic acid 15-methyloctadecanoic acid 15β-hydroxy-calotropin aglycon 16-O-demethyl 3-epifusicoccin J aglycon 16-oxo-28-norolean-12-ene 16-oxo-olean-12-en-2β,3β,23-triol-28-oic acid 16α,17-dihydroxy-16,17-dihydrogibberellin A4 16α,17-dihydroxy-16,17-dihydrogibberellin A7 16α,22α-dihydroxysaikogenin E 16α-hydroxy-calotropagenin 16α-hydroxyolean-12-en-28-oic acid 16α-neoquassin derivative 16α-trans-feruloyloxyoleanan-12-ene 16β,17-dihydroxy-ent-kaurane-19-oic acid 16β,20S-3β-hydroxy-20-methyl-16,21-epoxypregn-5-en-21-one 16β,22S-dihydroxycholest-4-en-3-one 17-hydroxyhecogenin 18-hydroxyoctadec-9Z-enoic acid 18β-glycyrrhetic acid 19-hydrodeacetylnomilinic acid 19-hydroxyarachidic acid 19-hydroxysarmentogenin 19-oxo-5α-carda-14,20(22)-dien-3-ol 1G17 protein 1H-indol-3-ol 1R,2R,4S-2-hydroxy-1,8-cineole 1R,2S,4S,6R-2,6-dihydroxy-1,8-cineole 1R,2S,4S-2-hydroxy-1,8-cineole 1S,2R,4R-2-hydroxy-1,8-cineole 1S,2S,4R-2-hydroxy-1,8-cineole 1S,2S,4S,5R-2,5-dihydroxy-1,8-cineole 1S,2S,4S-2,4-dihydroxy-1,8-cineole 1S,2S,4S-2,7-dihydroxy-1,8-cineole 1S,4E-p-menth-4(8)-en-3-one-9-ol 1α,3β,14α,20-tetrahydroxy-20R,22R-witha-5,24-dienolide 1α,3β,22R-trihydroxyergosta-5,24E-dien-26-oic acid 1α,3β,27-trihydroxy-20S,22R-witha-5,24-dienolide 1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid 1β,3β,16β-trihydroxy-5α-cholesta-7,23-dione 1β,3β,6α-trihydroxy-4α(15)-dihydrocostic acid 2',3',4,4'-tetrahydroxychalcone 2',3'-dideoxythymidine 2',3-dihydroxy-5'-methylchalcone 2',4,4',9-tetrahydroxy-dihydrochalcone 2',5'-dihydroxyflavanone 2'-C-methylmyricetin 2'-hydroxy-3'-prenylgenistein 2'-hydroxy-6-prenylgenistein 2'-hydroxyflavanol 2'-hydroxyflavone 2,12-diketoporrigenin 2,15-dihydroxypentadecanoic acid 2,17,18-trihydroxyoctadecanoic acid 2,2',4,4'-tetrahydroxy-bibenzyl 2,2-dihydroxyacetic acid 2,2-dimethyl-3-oxoicosa-4E,10E,14E,18E-tetraenoic acid 2,2-dimethylallylic alcohol 2,2-propanediol 2,2′-dimethoxy-7-hydroxy-4′,5′-methylenedioxy-isoflav-3-ene 2,3,4,5,6-pentahydroxy-9,10-dihydrophenanthrene 2,3,6-trihydroxybenzoic acid 2,3-bis(hydroxymethyl)oxirane-2-carbonitrile 2,3-butandiol 2,3-dihydro-2-(4'-hydroxy-3'-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranpropanol 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran-5-propanoic acid 2,3-dihydro-R-menthiafolic acid 2,3-dihydro-R/S-menthiafolic acid 2,3-dihydroxy-3'-carboxymethoxy-propionic acid 2,3-dihydroxy-3'-carboxymethoxyl-propionic acid 2,3-dihydroxy-undec-4-enoic acid 2,3-methylenedioxy-5-allylphenol 2,4,10-trideacetyltaxol A 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid 2,4,6-trinitrophenol 2,4-dichlorophenoxyacetate 2,4-dichlorophenoxyacetic acid 2,4-dihydroxy-5,6-dimethylbenzoic acid 2,4-dihydroxy-6-pentylbenzoic acid 2,4-dihydroxy-6-propylbenzoic acid 2,4-dihydroxy-cis-cinnamic acid 2,4-dihydroxyacetophenone 2,4-dihydroxybenzyl alcohol 2,4R-dimethyl-docos-2E-enoic acid 2,4S,6S,8S,10S-pentamethyl-hexacos-2E-enoic acid 2,4S,6S,8S,10S-pentamethyl-tetracos-2E-enoic acid 2,4S,6S-trimethyl-tetracos-2E-enoic acid 2,5-dihydroxybenzoic (gentisic) acid 2,5-dihydroxycinnamic acid 2,6-diexohydroxy-1,8-cineole 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid 2,6-dihydroxybenzoic acid 2,9-deacetyltaxacustone 2-(1,2-dihydroxy-ethoxy)-D-glycerol 2-(2,4-dihydroxyphenyl)acetonitrile 2-(2-acryloylethyl)carbamic acid 2-(2-hydroxyphenyl)acetic acid 2-(3-hydroxybutyl)-1,3-dimethyl-5-oxocyclohex-3-ene-1-carboxylic acid 2-(3-hydroxyphenyl)-ethanol 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol 2-(4-hydroxyphenyl)acetic acid 2-(4-hydroxyphenyl)acetonitrile 2-(4’-hydroxyphenyl)-(E)-ethen-1-ol 2-(4’-hydroxyphenyl)-(Z)-ethen-1-ol 2-(7H-purin-6-ylamino)ethanol 2-adamantylethanol 2-amino-17-methylgentriaconta-4,17-diene-1,3-diol 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) 2-amino-3-bromo-5-(trifluoromethyl)phenol 2-amino-3-hydroxycyclopent-2-enon 2-amino-6-methyldec-6-en-1-ol 2-amino-glyceraldehyde diacetal 2-aminopropanol 2-bromo-4-(trifluoromethyl)aniline 2-butenoic acid 2-chloroadenine 2-cyanoethanol 2-deoxypentitol 2-desoxy-α-ecdysone 2-dodecanoyl-3-hydroxy-docosanoic acid 2-hydroxy-1,4-benzoxazine-3(2H)-one 2-hydroxy-1-phenylethan-1-one 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile 2-hydroxy-2-adamantylethanol 2-hydroxy-2-methylbutanenitrile 2-hydroxy-21-methyltricosanoic acid 2-hydroxy-3-methylbut-2-enenitrile 2-hydroxy-cis-17-hexacosenoic acid 2-hydroxy-methyl-propiononitrile 2-hydroxyacrylaldehyde 2-hydroxygypsogenin 2-hydroxyheptadec-3E-enoic acid 2-hydroxynaringenin 2-hydroxynervonic acid 2-hydroxyoctadeca-3E-enoic acid 2-hydroxyoleic acid 2-methyl-3-hydroxy-4-methoxy-pentanoic acid 2-methyl-hypoxanthine 2-methyl-icos-2E-enoic acid 2-methylbutane-1,2,3,4-tetraol 2-methylpent-2-en-1-ol 2-metyl-3-buten-2-ol 2-metyl-oxazoline 2-nonyl-4,6-dihydroxybenzoic acid 2-octenoic acid 2-oxindole-3-acetate 2-phenyl-4-hydroxy-6-methylchromane 2-phenylethanamine 2-sulfomalonic acid 2-trimethylsilyl-ethanol 2-[(R)-1-carboxyethylamino]ethyl phosphonate 20(30)-en-quinovic acid 20,25-dihydroxy-3,4-seco-5α-dammar-4(28),23-dien-3-oic acid 20R,24R-24,25-epoxy-3β,11β,15-trihydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24R-3β,11β,24,25-tetrahydroxy-9,19-cyclolanost-7-en-16,23-dione 20R,24S-3β,16β,25-trihydroxy-20,24-epoxy-9,19-cyclolanost-6-one 20R-18,20-epoxystrophanthidin 20R-protopanaxadiol 20S,24R-epoxy-dammaran-3β,6α,12β,25-tetrol 20S-18,20-epoxycannogenin 20S-18,20-epoxystrophanthidin 21-hydroxydocosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic acid 21-hydroxydocosa-8E,11E,14E-trienoic acid 21-hydroxysolasodine 21S,22S,23R,3β,21α,22β,30-tetrahydroxy-21,23-epoxycycloart-24-ene 21β-hydroxysaikogenin G 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one 22,25-diepisolasodine 22,25-epoxyfurost-5-en-27-ol 22-hydroxy-16-deoxoeucosterol 22-oxo-olean-11,13(18)-dien-3β-ol-30-oic acid 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene 22α,25R-spirosol-5-en-3β,12β,27-triol 22α,25R-spirosol-5-en-3β,12β-diol 22α-hydroxysaikogenin G 23,11(13)-guaiatreiene-12,6-olide-2-one 23,24-dihydroxyneoruscogenin 23-amino-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanol 23-amino-tetracosane-2,3,22-triol 23-hydroxy-demissidine 23-hydroxytormentic acid 23-oxo-30-norolean-12-en-3α,20α-diol-28-oic acid 23-oxo-olean-12-en-3α,30-diol-28-oic acid 23-oxo-olean-12-en-3α-ol-28,29-dioic acid 23-oxorotungenic acid 23S-17,23-epoxy-27-norlanost-8-en-3β,15β,24,28-tetrol 23S-17,23-epoxy-3β,27,28-trihydroxy-27-norlanost-8-en-24-one 24,25-epoxyergosta-5-en-3β-ol 24-hydroxychiisanogenin 24-hydroxyterminolic acid 24-methyldesmosterol 24-methylenecholesterol 24-oxorotundioic acid 24-oxotormentic acid 24-peroxy-5α-dammar-25-en-3β,12β,20S-triol 24R-ethyl-5α-cholest-7-en-3β-ol 24β-ethylcholesta-5,22,25-trien-3β-ol 25-al-olean-18-en-30-oic acid 25-anhydrocimigenol 25-phenylpentacosanoic acid 25epi-ruizgenin 25R-17,23-epoxy-3β,23S,30,31-tetrahydroxy-lanost-8-en-26-oate 23,26-lactone 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-12-one 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-9-en-12-one 25R-5α-furostan-2α,3β,26-triol 25R-5α-furostan-3β,6β,22α,26-tetrol 25R-5α-spirostan-1α,3β-diol 25R-5α-spirostan-2α,3β,12β-triol 25R-5α-spirostan-3β,12α-diol 25R-5α-spirostan-3β,12β-diol 25R-5α-spirostane-2α,3β,5-triol 25R-5β-furost-20(22)-en-2β,3β,26-triol 25R-5β-spirostan-3β,24S-diol 25R-furost-4-en-3-one 25R-furost-4-en-3β,22,26-triol 25R-furost-5-en-3β,14,22,26-tetrol 25R-furost-5-en-3β,17α,22α,26-tetrol 25R-furostan-1β,3β,4β,5β,22,26-hexol 25R-furostan-2α,3β,26-triol 25R-spirost-5-en-3β,12α-diol 25R-spirost-5-en-3β,17,24R-triol 25S-5α-spirostan-1β,3α-diol 25S-furost-4-en-3β,22,26-triol 25S-furost-5-en-3β,14α,22,26-tetrol 25S-furost-5-en-3β,22α,26,27-tetrol 25S-spirost-5-en-3β,17α,27-triol 25S-spirost-5-en-3β,22α,26,27-tetrol 25S-spirostan-3β-ol 25S-spirostane-3β,5β,6α-triol 26-deoxyactein aglycon 27-oxo-1,3R-octacosanediol 27-oxoursolic acid 28,22R-carbonyloxy-hopan-17,24-diol-30-oic acid 29-(4-hydroxyphenyl)-3S-methoxy-4R-methylnonacosane-9R,11S-diol 2E,4S,6S,8S-tetramethylhexadec-2-enoic acid 2E,4S,6S,8S-tetramethyltriacont-2-enoic acid 2R,3-dihydroxy-tetracos-17Z-enoic acid 2R,3R,4S,5S-tetrahydroxypyrrolidine 2R,3S-5,7,8,4'-tetrahydroxydihydroflavanol 2R,5S-2-((E)-1-hydroxyprop-1-en-2-yl)-5-methylcyclohexanone 2R-5,7,8,4'-tetrahydroxy-flavanone 2R-hydroxy-heneicos-3E-enoic acid 2R-hydroxy-heptadec-3E-enoic acid 2R-hydroxy-icos-3E-enoic acid 2R-hydroxyheneicosanoic acid 2R-hydroxyoctadec-3E-enoic acid 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid 2S,4S,6S,8S-tetramethyl-lignoceric acid 2S,4S,6S-trimethyl-lignoceric acid 2S,4S-dimethyl-behenic acid 2S-amino-10-((1R,2R)-2-decylcyclopropyl)decane-1,3R-diol 2S-amino-11-phenylundecane-1,3S,4R-triol 2S-amino-13-phenyltridecane-1,3S,4R-triol 2S-amino-6-phenylhexane-1,3S,4R-triol 2S-amino-8-phenyloctane-1,3S,4R-triol 2S-hydroxy-4-oxopentanoic acid 2S-phenylpropanoic acid 2α,3α,19α,23-tetrahydroxyolean-12-ene-28-oic acid 2α,3β,19α-trihydroxyolean-12-ene-24,28-dioic acid 2α,3β,19α-trihydroxyurs-12-ene-24,28-dioic acid 2α,3β,23-trihydroxyurs-12,19-dien-28-oic acid 2α,3β-(22R)-cholestane-6-one-2,3,22-triol 2α,7,12-trihydroxykessane 2α,7,8β-trihydroxykessane 2α,7-dihydroxykessane 2α-hydroxy-11α,13-dihydro-1-epi-inuviscolide 2β,23-dihydroxy-acacic alcohol 3',4',5,6,7-pentahydroxyisoflavone 3',4',6,7-tetrahydroxyisoflavone 3',4'-dihydroxy-6-hydroxymethylflavanone 3',4'-dihydroxy-6-methylflavanone 3',4'-dihydroxyflavanone 3',4'-dihydroxyflavone 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine 3'-hydroxy-6-hydroxymethylflavanone 3'-hydroxyflavanol 3'-hydroxyphloretin 3'-methoxy-5,7,4'-trihydroxy-flavanone 3'R-hydroxymarmesin 3,3',4,4'-tetrahydroxy-μ-truxinic acid 3,3',4,9,9'-pentahydroxy-4'7-epoxy-5',8-lignan 3,4'-dihydroxyflavone 3,4-dehydro-5-carboxystrictosidine aglycon 3,4-dehydro-6-hydroxymellein 3,4-difluorobenzoic alcohol 3,4-dihydro-3-methoxyasperuloside aglycon 3,4-dihydroaucubin 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid 3,4-dihydroxy-6-(3',4'-dihydroxy-E-styryl)-2-pyron 3,4-dihydroxy-6-(4'-hydroxy-E-styryl)-2-pyron 3,4-dihydroxyacetophenone 3,4-dihydroxyallylbenzene 3,4-dihydroxybenzaldehyde 3,4-dihydroxybenzoic acid, protocatehuic acid 3,4-dihydroxyphenyl-1,2-ethanediol 3,4-hydroxy-6-(3'-hydroxy-4'-methoxy-E-styryl)-2-pyron 3,4-secogypsogenic acid 3,5,5-trimethyl-4-hydroxy-ethylcyclohexa-2-en-1-one 3,5,5-trimethylcyclohex-3-en-1-ol 3,5,7-trihydroxy-coumarin 3,5-dichlorobenzene-1,2-diol 3,5-dihydroxybenzyl alcohol 3,6,2'-trihydroxyflavonol 3,6-diphenylbenzene-1,2,4-triol 3,7,11,15,19,23,27,31-octamethyldotriacontanol 3,7,12,20(S)-tetrahydroxy-dammar-5,24-diene 3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene 3,7-dimethyl-3,8-dihydroxy-oct-1-ene 3,7-dimethyloct-1-ene-3,6,7-triol 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one 3-(3,4-dichlorophenyl)-propan-1-ol 3-(3-hydroxyphenyl)propanoic acid 3-(4-chlorophenyl)-propan-1-ol 3-(4-fluorophenyl)-propan-1-ol 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 3-(4-hydroxyphenyl)-1-propanol 3-(4-methoxyphenyl)-propan-1-ol 3-(4-methylphenyl)-propan-1-ol 3-(4-trifluoromethylphenyl)-propan-1-ol 3-(hydroxymethyl)-2-pentylphenol 3-(methylthio)propanoic acid 3-acetyl-7-hydroxycoumarin 3-aminobutyric acid 3-aminohexanol 3-aminopropan-1-ol 3-aminopropanol= SMILES NCC{1}CO 3-dihydroalisol A 3-epi-serratagenic acid 3-hydroxy propanoic acid 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one 3-hydroxy-11α,12α-epoxyolenane-28,13β-olide 3-hydroxy-2-hydroxymethylanthraquinone 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone 3-hydroxy-2-methylbutanoic acid 3-hydroxy-3-methylbutanol 3-hydroxy-germacra-1(10)-en-6,12-olide 3-hydroxy-β-ionol 3-hydroxycoumarin 3-hydroxyphytanol 3-hydroxyvaline 3-methoxy-4-hydroxy-phenol 3-methyl-acetobenzene-2,4-diol 3-methyl-but-3-en-1,2S-diol 3-methylbut-2-en-1-ol 3-methylbut-3-en-1-ol 3-methylbutan-1,2,3,4-tetraol 3-methylindolyl glucosinolate aglycon 3-methylindolyl glucosinolate aglycon 2 3-methylnaphthalene-1,6,8-triol 3-nitropropanol 3-oxo-1,25R-hexacosanediol 3-oxo-isopolygalic-13(14)-ene-28-acid 3-oxo-lup-20(29)-en-1β,11α-diol-28-oic acid 3-oxo-α-ionol 3-oxohederagenin 3-pentyl-1,2,5-benzenetriol 3-phenyl-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one 3-phenyl-1-propanol 3-phenylpropanoic acid 3-[2-hydroxyethyl]-4-hydroxymethyl-hex-4-en-oic acid 30-hydroxyrotundic acid 30-norolean-12-en-3α,20α,23-triol-28-oic acid 30-norolean-12-en-3α,20α-diol-28-oic acid 3a-oxa-3a-homo-6α,12β,20S-dihydroxydammar-3-one 3d-hexitol 3d-hexonic acid 3R,6R-3-methoxy-α-ionone 3R-desmethylvogeloside aglycon 3R-hydroxy-2R-tetradecyldocosanoic (mycolic C36) acid 3R-hydroxy-undecanoic acid 3R-phyllodulcin 3R-thunberginol H 3S,11S-dihydroxy-palmitic acid 3S-desmethylvogeloside aglycon 3S-thunberginol H 3α,11α-dihydroxy-lup-20(29)-en-28-oic acid 3α,11α-dihydroxylup-23-al-20(29)-en-28-oic acid 3α,23,29-trihydroxyolean-12-en-28-oic acid 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid 3β,14α,20,27-tetrahydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid 3β,16α,23α-epoxycucurbita-5,24-dien-ll-one 3β,16α,24-trihydroxyoleana-12-en-28-oic acid 3β,16β,17α-trihydroxycholest-5-en-22-one 3β,16β,23,28-tetrahydroxyolean-18-ene 3β,19α-dihydroxy-urs-12-en-24,28-dioic acid 3β,20,27-trihydroxy-1-oxo-20R,22R-witha-5,24-dienolide 3β,20α,23-trihydroxy-30-nor-olean-12-en-28-oic acid 3β,21β,28-trihydroxyolean-12-en 3β,23,27-trihydroxylup-20(29)-en-28-oic acid 3β,23-dihydroxy-lup-20(29)-en-28-oic acid 3β,23-dihydroxyolean-12-en-28-oic acid 3β,4α-dihydroxy-23-norolean-12-en-28-oic acid 3β,4β-dihydroxy-7,8-dihydro-β-ionol 3β,4β-dihydroxy-7,8-dihydro-β-ionone 3β,6α,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,6β,16β-trihydroxy-9,19-cyclolanost-24-ene 3β,7β,15α-trihydroxyolean-12-en-28-oic acid 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione 3β,7β,18,20,26-pentahydroxy-(20S)-dammar-24-ene 3β,8β-dihydroxy-13-methoxyguaia-4(15),10(14)-dien-1α,5α,6β,11β-H-12,6-olide 3β-hydroxy-13-epimanool 3β-hydroxy-5α,14α-androst-8-en 3β-hydroxy-isopolygalic-13(14)-ene-28-acid 3β-hydroxy-isopolygalic-14(15)-ene-28-acid 3β-hydroxy-olean-12-ene-23,28,30-trioic acid 3β-hydroxy-solanascone 3β-hydroxy-solavetivone 3′-azido-3′-deoxythymidine 4"-hydroxyimperatorin 4'-hydroxy-6-hydroxymethylflavanone 4'-hydroxy-6-methylflavanone 4'-hydroxy-6-methylflavone 4'-hydroxyflavan-4(S)-ol 4'-hydroxyflavone 4,15,11,13-tetrahydro-8-epidesacylcynaropicrin 4,4'-dihydroxy-β-truxinic acid 4,5,6-trihydroxy-2-methoxyhexanoic acid 4,5-dihydroblumenol 4,8,12,16,20-pentamethyltricosanol 4-(2-aminoethyl)phenol 4-(2-hydroxypropyl)phenol 4-(2-nitroethyl)phenol 4-(4-nitrophenylazo)aniline 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol 4-(t-butyl)-benzoic alcohol 4-amino-butanol 4-aminobutyric acid 4-aminopyrrolo[2,3-d]pyrimidine-5-carbonitrile 4-azidobutanol 4-bromobenzoic acid 4-Bromobenzyl alcohol 4-Chlorobenzyl alcohol 4-chlorophenol 4-demethoxyumbilicaxanthone A 4-demethoxyumbilicaxanthone B 4-dihydrophaseic acid 4-fluorobenzoic alcohol 4-hydroxy-15′-carboxylfarnesyltoluquinol 4-hydroxy-2-isopropylidene-5-methyl-3(2H)-furanone 4-hydroxy-2R,3R-epoxy-3-methylbutyronitrile 4-hydroxy-3-(3-methyl-2-butenyl)benzoic acid 4-hydroxy-3-methylbut-2Z-ene nitrile 4-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,5-dien-1-one 4-hydroxy-5-methylfuran-3(2H)-one 4-hydroxy-6-pentyl-2-pyrone 4-hydroxy-benzyl-nitrile 4-hydroxy-benzyl-thiocarbamate (E) 4-hydroxyalangifolioside aglycon 4-hydroxybenzaldehyde 4-hydroxybenzyl alcohol 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol 4-Hydroxybutyl 4-hydroxycoumarin 4-hydroxyglucobrassicin aglycon 4-Hydroxyindolylmethyl 4-hydroxymethylcatechol 4-hydroxyphenazine-1-carboxylic acid 4-hydroxysafranal 4-methoxyfuran-2(5H)-one-5β-ol 4-methoxyindol-3-ylmethyldesulfoglucosinolate 4-Methoxyindolylmethyl 4-methylbenzoic alcohol 4-methylresorcinol 4-methylthiobutyldesulfoglucosinolate 4-phenylbutan-1-ol 4-trifluoromethylbenzoic alcohol 4-[(1E)-3-hydroxy-1-propen-1-yl]-1,3-benzenediol 4-[(3R)-3-hydroxybutyl]benzene-1,2-diol 4R,6R-2,3-dihydro-menisdaurilide 4S,6R-2,3-dihydro-aquilegiolide 4α(15),11β(13)-tetrahydroridentin B 4α(15)-dihydroridentin B 4α-methyl-24E-stigmasta-7,24(28)-dien-3β-ol 4β-17,23-epoxy-3β,28-dihydroxy-27-norlanost-8,22-dien-24-one 4′-hydroxy-α-mangostin 5"-hydroxyimperatorin 5'-deoxy-5'-(methylthio)adenosine 5'-hydroxymorin 5(S)-5-carboxystrictosidine aglycon 5,2'-dihydroxy-7,8,6'-trimethoxyflavone 5,6,7,2',3',4',5'-heptahydroxyflavone 5,6,7,3',4',5'-hexahydroxyflavone 5,6,7,8,2',3',4'-heptahydroxyflavone 5,6,7-trihydroxycoumarin 5,6,8-hydro-7-amino-hexanoic acid 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one 5,6-dihydroxymellein 5,6-epoxy-5,6-dihydro-3-hydroxy-β-ionol 5,7,2',3',4',5'-hexahydroxyflavone 5,7,2',3',5',6'-hexahydroxyflavone 5,7,2',6'-tetrahydroxyflavonol 5,7,8,4'-tetrahydroxy-dihydroflavanol 5,7-dihydroxy-2,2,8-trimethyl-2H-chromene-6-carbaldehyde 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one 5,7-dihydroxy-2-methyl-4H-chromen-4-one 5,7-dihydroxy-2-methylchroman-4-one 5,7-dihydroxy-2-methylchromone 5,7-dihydroxy-2-propylchromone 5,7-dihydroxy-4,6-dimethylphthalide 5,7-dihydroxychromone 5,8-tetradecadienoic acid 5,9,10-trimethyl-8-oxo-9-tetradecene-5-yl-3,3,5-trimethylcyclohexanone 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one 5-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,4',5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylic acid 5-(8-hydroxyoctylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid 5-(hydroxymethyl)benzene-1,2,3-triol 5-(hydroxymethyl)benzene-1,3-diol 5-aminopentan-1-ol 5-chloro-6-hydroxymellein 5-deoxysesamoside aglycon 5-ethyl-2-methylbenzene-1,3-diol 5-exo-hydroxycamphor 5-hydroxy-2-decenoic acid 5-hydroxy-7,8-dimethoxyflavone 5-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-dicarboxylic acid 5-hydroxy-indole-3-acetate 5-hydroxy-indole-3-acetic acid 5-hydroxycanthin-6-one 5-hydroxyemodin 5-hydroxymethyl-2'-deoxyuridine 5-hydroxymethyluracil 5-hydroxypentanoic acid 5-Hydroxypentyl 5-hydroxyurdamycin B aglycon 5-methoxy-6,8-dihydroxy-3-methylisochromen-1-one 5-methyl-4-hydroxy-3(2H)-furanone 5-nitro-1,2-dihydropyridin-2-ol 5-phenylpentan-1-ol 5-trifluoromethyl-1,2-dihydropyridin-2-ol 5-trifluoromethylpyridone 5α,23R,25S-spirosolan-3β,23S-diol 5α,23S,25S-spirosolan-3β,23S-diol 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien 5α-carboxystrictosidine aglycon 5α-dammar-25-en-3β,12β,20S,24-tetrol 5α-furost-25(27)-en-1β,3α,4α,22,26-pentol 5α-furost-25(27)-en-1β,3α,4α-triol 5α-furost-25(27)-en-1β,3β,4α,22,26-pentol 5α-furostan-2α,3β,6β,22,26-pentol 5α-furostan-3β,22α,26-triol 5α-pregnan-3-ol-20-one 5α-pregnan-3β,5α,6β,16β,20α-pentol 5α-spirost-25(27)-en-1β,2α,3β-triol 5α-spirost-25(27)-en-1β,3β-diol 5β,16β-dihydroxybufalin 5β,23S,25R-spirosolan-3β,23S-diol 5β,6β-dihydroxy-boschnaloside aglycon 5β-hydroxy-7,8-dehydrocalotropin aglycon 5β-pregnan-3β,14β,21-triol-20-one 6,3',4'-trihydroxyflavone 6,3'-dihydroxyflavanone 6,3'-dihydroxyflavone 6,4'-dihydroxyflavone 6,7-dihydroxy-3,7-dimethyl-2E-octanol 6,7-dimethyllumazine 6,7-tetrahydrobellidifolin 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one 6,8-dihydroxy-aristolic acid II 6,8-dihydroxyisorhamnetin 6-(4-fluorophenyl)-hexanoic acid 6-(4-methoxyphenyl)-hexanoic acid 6-(4-methylphenyl)-hexanoic acid 6-(4-trifluoromethylphenyl)-hexanoic acid 6-(7R-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-(7S-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone 6-(hydroxymethyl)-3-pyridinol 6-(hydroxymethyl)-lumazine 6-amino-hexanoic acid 6-amino-hexanol 6-aminohexanol 6-aminopurin 6-chloro-1H-indole-3-carboxylic acid 6-demethylsterigmatocystin 6-deoxyascorbic acid 6-deoxyascorbic acid natrium salt 6-deoxycatalpol aglycon 6-deoxymelittoside 6-desoxyquadranoside V aglycon 6-desoxyquadranoside VI aglycon 6-epiaucubin 6-epiharpagide aglycon 6-epistilbericoside aglycon 6-hydroxy-2-amino-hexanoic acid 6-hydroxy-3,7-dimethyl-2E,7-octadienol 6-hydroxymusizin 6-keto-7β-deacetylnomilol 6-mercaptohexanoic acid 6-methoxy-2,3-methylenedioxy-5-allylphenol 6-methoxypterin 6-methyl-7-hydroxylumazine 6-methylptaquilosin 6-nonylcyclohex-2-en-1-ol 6-prenylapigenin 6-trans-2-hydroxyvinyl-5,7,4'-trihydroxyflavone 6E,10E,14E-13,19-dihydroxy-3S-geranyllinalool-16-oic acid 6E,10E,14Z-12,20-dihydroxy-geranyllinalool 6R,9R-dihydroxy-3-keto-ionol-4-ene 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid 6Z,9Z,12Z,15Z,18Z-docosapentaenoic acid 6β-hydroxy-7-epiloganic acid aglycon 6″,7″-dihydroxycannflavin A 7,4'-dihydroxy-3'-methoxy-isoflavone 7,7'-dihydroebuloside 3-methylbutanoate aglycon 7,8-dihydroxycoumarin 7,8-dihydroxyflavanone 7,8-epoxy-8-epi-loganic acid aglycon 7-deoxy-8-epi-loganic acid aglycon 7-hydroxy-3,7-dimethyl-2E,5-octadienol 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol 7-methylocta-2Z,4E-dienoic acid 7-Methylsulfinylheptyl 7R,8S-dehydrodiconiferol derivative 7R-1(10),4-germacradiene-2R,6S,11-triol 7S,8S-dehydrodiconiferol derivative 7α-hydroxyclerosterol 7β-hydroxyclerosterol 8,11β,13-trihydrodesacylcynaropicrin 8,9,10,11,13,14-hexahydroneofusapyrone aglycon 8,9,10,11-tetrahydroneofusapyrone aglycon 8-(4-fluorophenyl)-octanoic acid 8-(4-methoxylphenyl)-octanoic acid 8-(4-methylphenyl)-octanoic acid 8-(4-trifluoromethylphenyl)-octanoic acid 8-(trifluoroacetamido)octanol 8-amino-1-octanol 8-amino-octanol 8-aminooctanol 8-deoxylactucin 8-desoxy-11α-methyl-lactucin 8-epideoxyloganic acid 8-epihastatoside aglycon 8-epiloganic acid 8-epiloganin acid aglycon 8-epiloganin aglycon 8-hydroxy-10-hydrosweroside aglycon 8-hydroxy-2,7-dimethyl-4H-benzopyran-4-one 8-hydroxy-6-methylflavone 8-hydroxy-cis-cinnamic acid 8-hydroxy-cis-p-coumaric acid 8-hydroxy-trans-p-coumaric acid 8-hydroxytetradec-5E-enoic acid 8-methoxynaphthalene-1,6-diol 8-methylsulfinyloctyldesulfoglucosinolate 8-prenylapigenin 8β,15-dihydroxy-1(10),3,11(13)-guaiatriene-12,6-olide 8β-hydroxydigitoxigenin 9-(1,3-benzodioxol-5-yl)-4,6,7-trihydroxy-3H-benzo[f][2]benzofuran-1-one 9-(2-decylcyclopropyl)non-4Z-enoic acid 9-dehydrohecogenin 9-epiblumenol B 9-hydroxy-5-megastigmen-4-one 9-hydroxy-6R-linalool 9-hydroxy-8-epihastatoside aglycon 9-hydroxy-tetrahydroalstonine 9-hydroxycarvone 9-hydroxyeugenetin 9-methoxycarbonylnonyl 9-oxononanoic acid 9-phenylnonanoic acid = SMILES {1}SCCCCCCCC a-pyrrolidinose form of Pse5Ac7NR3HOBut abelioside B aglycon abutiloside A aglycon Ac or O-linked Cm acaindinin aglycon actein aglycon adoxosidic acid aglycon1_10 aglycone spacer ainslioside aglycon ajugol aglycone ajugol iridoid aglycon, 6R/6S alangifolioside aglycon aldulosonic acid alginate alisol F alisol G alizarin aloe-emodin aloin aglycon alpinoside ampelozigenin anagallosaponin II aglycon andrograpanin anemarrhenasaponin II aglycon anemarrhenasaponin IV aglycon angucyclinone annuioinone G antirrhide aglycon aplysterol arabinan arabinan-(mannan core) arborescoside arborescosidic acid ardisimamilloside A aglycon ardisimamilloside D aglycon ardisimamilloside E aglycon ardisimamilloside F aglycon arjungenin arjunic acid arm-biotin armillarigenin aromadendrin arsonate ascandroside aglycon ascleposide A aglycon ascleposide B aglycon ascleposide C aglycon ascleposide D aglycon ascleposide E aglycon ascosteroside B aglycon asebotin aglycon aspalathin aglyconC6 asperalacid E aglycon asperfuran Aspergillus glycoprotein asperopterin B auroside aglycon austrocortinin auxarthonoside aglycon azelaic acid azido b-resorcylic acid balhimycin aglycon bartsioside aglycon batatasin III bayogenin= SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 beauverichelin A aglycon beesioside I aglycon bellericagenin A bellidifolin benzofuran type neolignan benzyldesulfoglucosinolate betanidin biopterin bipindogenin bis-sinapoic acid bisphenol A bleomycin aglycon blumenol B bodinone borneol boschnaloside aglycon boschnaloside nitrile aglycon branched (1-3,1-6)-b-D-glucan (ID: 41329,41330) branched arabinan brasilane E aglycon brevicuspisaponin 1 brevicuspisaponin 2 bronssonetine K aglycone bronssonetine L aglycone broussonetinine A BSA bucharioside aglycone bupleurogenin B burnettramic acid B aglycon burnettramic acid C aglycon burnettramic acid D aglycon burnettramic acid E aglycon but-3-enohydroximol C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 C35-phosphodolichol cadaverine calamin calcitriol camptothecin canavaliol candicanoside A aglycon canescegenin cannflavin B cannogenol capensioside aglycon carboxyatractyligenin cardiosdiospermin carnemycin D aglycon carnemycin E aglycon carnemycin F aglycon carnemycin G aglycon carthamidin carthamin aglycon cartormin aglycon caryan (ID 12525) caryoptoside caudatoside aglycone CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 cell wall mannan cell wall polymer (ID 23222) cell wall polysaccharide cell wall polysaccharide (ID 27153) cell wall polysaccharide (ID 28305) centrolobol CH2OH-CHOH-O-CH(CH2OH)-CH2OH CH2OHCH(CH2OH)OCH(O)CH(O)CH2OH CH2OHCH(CH2OH)OCHCH(AcNH)CH2OH chains with fucosylated and nonfucosylated N-acetyllactosamine (LacNAc) units chains with N-acetyllactosamine (LacNAc) units chartarlactam D aglycon chebulic acid christinin A aglycon chrysoeriol6C cimiracemoside H aglycon cinchonain Id cis-linalool-3,6-oxide cis-linalool-3,7-oxide cis-p-menthane-1,7,8-triol cis-piceatannol cis-sinapic alcohol cis-zeatin (9-protonated) cladosporin clitoriacetal collemin A aglycon combregenin combretastatin A-1 combretastatin B-1 coprogen cordyol C core mannan core, ID 147676 or ID 147677 corilagin cornin aglycon cornoside aglycone cosmosporaside B aglycon cotylenol epimer CPS chain (ID 30228) crepiside C aglycone crotaramosmin crotyl alcohol cyanoethanol cyclamigenin B cyclamiretin D cyclic acetal cycloarta-22,24-dien-27-oic acid cyclobutanemethanol cyclonerodiol cycloneroside B aglycon cycloneroside E aglycon cycloneroside С aglycon cyclopassifloic acid A cyclopassifloic acid C cyclopassifloic acid D_31 cyclopassifloic acid E cyclopassifloside VI aglycon cyclopropylmethanol cynaroside A aglycon D-galactan I (ID: 25313) D-mannose, L-rhamnose, L-arabinose chains with 1,2 linkage dactylfungin A aglycon dactylfungin B aglycon dammar-20(22),24-dien-3β,12β-diol dammar-20(22),24-dien-3β,6α,12β-diol dammar-24-en-3β,12β,19,20S-tetrol dammar-24-en-3β,19,20S-triol dammar-25-en-24-one-3β,12β,20S-triol dammar-25-en-3β,12β,20S,24R-tetrol dammaran-3β,6α,12β,20R,25-pentol daphylloside davidigenin DBCO-N3 deacetyasperulosidic acid aglycone deacetylisoipecoside aglycon deca-2E,4E,6E-trienoic acid deca-4,6,8-triyne-1-ol decarboxyquinovic acid deidaclin aglycon demethyleugenol demethylisoalangiside aglycon demethyloleuropein aglycon demethyloleuropein aglycon core dendranthemoside A aglycon denthyrsinin deoxyglabrolide deoxynivalenol depsitinuside aglycon dermochrysone desacetylhookerioside desacetylscillirosidin desmethylasporyergosterol desmethylasporyergosteron dextran-type polysaccharide DHPP dibromobisphenol A dictamnoside A aglycon dictamnoside B aglycon dictamnoside C aglycon dictamnoside C aglycone dictamnoside D aglycon dictamnoside D aglycone dictamnoside E aglycon dictamnoside E aglycone dictamnoside F aglycone didymin aglycon digitogenin dihydro-conduritol A dihydroconiferol dihydrocornine aglycon dihydrojasmonate dihydrojasmonic acid dihydrokaempferol dihydropenstemide aglycon dihydrosinapic alcohol diiodobisphenol A DIM2BOA dioctadecylamide dioxindole-3-acetic acid diplazioside V aglycon diplazioside VI aglycon dithioethanol divicine dodec-2E-enoic acid dodeca-2E,6E,10E-trien-1,3,7,11,12-pentol dodecan-2-ol dodecane-1,11S-diol dunnianoside B aglycon dunnisinoside aglycon duranterectoside D aglycon duroin aglycone ebuloside aglycon ECA (ID 11055) elatoside E elatoside F elenolic acid ellagic acid endo-2-cineolylol enfumafungin aglycon enmenol ent-16β-hydroxybeyeran-19-oic acid entacapone enyne alcohol enynediol epi-isoobacunoic acid epiaucubin aglycon epicoccamide D aglycon (1-OH form) epicoccamide D aglycon (3-OH form) epifusicoccin H aglycon epiphlomurin aglycon epipinoresinol ergosta-7,22-dien-3β-ol ergostane 1 erinacine A aglycon erinacine B aglycon erinacine C aglycon erinacine D aglycon erinacine H aglycon erinacine K aglycon erinacine P aglycon erinacine R aglycon eriodictyolC8 eriodictyolPosition eriosematin A erythro-coniferyl-pinoresinol derivative erythro-guaiacylglycerol escinol aglycon estriol estrone ethyl-1-imino-1-amine etioline euphroside eurobenzophenone C euscaphic acid eustomoside aglycon eutypinic acid eutypinol evernimicin exophilin B1 ferulic aldehyde fisetinidol fomitoside C aglycon fomitoside E aglycon forpinioside B aglycon forpinioside C aglycon fulicinerine fumigatoside B aglycon fumigatoside C aglycon fumigatoside D aglycon fumihopaside A aglycon fumihopaside B aglycon furost-5-en-1β,3β,22,26-tetrol furostan-1β,2β,3β,4β,5β,22,26-heptol furostan-1β,3β,4β,5β,22,26-hexol fusarenon X fuscoatroside aglycon fusicoccin F aglycon O{18}C[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({16}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] fusicoccin S aglycon galactan or arabinogalactan galactoarabinan (Gal2-Ara5) galtonioside A aglycon gamabufotalin gentrogenin germacra-1(10),4(5)-dien-2α,6α,7β,11β-olide germacranolide derivative 2 gigantol gingkotoxin5' GlcNAc1Gal2Glc5Kdo2 gleditsiasaponin C aglycon glinoside A aglycon glinoside B aglycon gliocladinin D aglycon glochidionolactone A aglycon glochidionolactone B aglycon glucan moiety glucoalissin glucobarbarin glucobarbarin aglycon glucobrassicanapin glucobrassicianapin aglycon glucobrassicin glucoiberin gluconapin gluconapin aglycon gluconapoleiferin gluconapoliferin gluconasturtiin aglycon glucoraphanin aglycon glucoraphenin aglycon glucosibarin glutaric acid Glycogen, amylopectin glycyrrhetinic acid glyoxal-lysine dimer glyoxalic acid gonocaryoside E core aglycon isomer goodyerin aglycon guaianolide 1 gulsamanin aglycone gymnestrogenin gymnocladussaponin G aglycon gynocardin aglycon H or O-methyl phosphamide H or O-methylphosphamide halosmysin C aglycon hannokinol hapepunine harzianoside A aglycon harzianoside B aglycon hastatoside aglycon HDIBOA hebevinoside aglycon heloniogenin hemsleyanoside A aglycon hemsleyanoside B aglycon hemsleyanoside C aglycon hemsleyanoside D aglycon heptadec-8E-ene-2,16-diol heptadec-9E-ene-1,16-diol heptane-1,2,3,4,5,6,7-heptol hesperetin chalcone hexacosanethionic acid hexadec-6Z,9Z-dienoic acid hexadec-7Z-enoic acid hexadec-9Z-enoic acid hexadecane-1,15-diol hexadecane-1,16-diol hexose region hirtusneanine hirundigenin R1 HOCH2-CH(COOH)-CH(OH)-CH2OH holacurtinol aglycon hookerioside hopan-17,24-diol-28,22-olide hopan-24-ol-28,22-olide HS-toxin A aglycon HS-toxin B aglycon HS-toxin C aglycon hyalodendroside A aglycon hyalodendroside B aglycon hydramacroside A aglycone hydramacroside B aglycone hydroconiferyl alcohol hydroxybrassicin aglycon hydroxydestruxin B hydroxyethylidene acetal hydroxyquinol hymatoxin K aglycon hymatoxin L aglycon hypomonticuside aglycon hypoxyloside A aglycon hypoxyloside B aglycon hypoxyloside C aglycon hypoxyloside D aglycon hypoxyloside E aglycon hypoxyloside F aglycon icariside B3 aglycon icariside B4 aglycon icariside E1 aglycon icariside E2 aglycon icariside E3 aglycon icariside E4 aglycon icariside F1 aglycon ichangensin ichangin icos-11Z-enoic acid ilexosapogenin B imperialine indigotide C aglycon indigotide D aglycon indigotide E aglycon indol-3-ylmethyldesulfoglucosinolate indole-3-propionic acid indoloditerpene inermoside aglycon integrifonol A integrifoside A aglycon integrifoside B aglycon integrifoside D aglycon integristerone A ipolamiide aglycone ipurolic acid irisolidone iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) iso-obacunoic acid iso-pentanol isoangustone A isodahurinol isodihydrocadambine aglycon isoetin isofucosterol isolimonic acid isologanine isopentenol isopentenyladenosine isopeonol isoptaquilosin isoquercitrin isoterrestrosin B aglycon isotorachrysone ivasperin ixerin D aglycon ixerin F aglycon ixerin Y aglycone ixoroside ixoside aglycon jasmonate jasmonic acid jatamansinol jejucarboside B aglycon jejucarboside C aglycon jejucarboside D aglycon jejucarboside E aglycon juglanthraquinone A jujubogeninAdd20 julibrogenin B ketologanic acid aglycon khafrefungin aglycon kinetin (9-protonated) kingiside aglycon kinoin B kitigenin krasilnikolide A aglycon kryptogenin kudzusapogenol C kurarinone l(10),3,11(13)-guaiatriene-12,6-olide-2-one L-erythro-neopterin L-erythronic acid 1,4-lactone L-leucinol L-p-hydroxyphenyl lactic acid L-threo-biopterin lab-13(E)-en-8α,15,19-triol laciniatoside IV aglycon laciniatoside V aglycon lactone of deacetyasperulosidic acid aglycone lactucide A aglycon lactucin lactyl-peptide laetiposide F aglycon lamiide aglycone lamiridoside lamouroxide lantanoside aglycon lavandufolioside lecaniside D aglycon lethedocine leucinostatin A Lewis (x/y) antigen-O-antigen (ID 29415) Lewis (y) antigen lignan 8 lilagenin limonin linarioside aglycon linolenate or linoleate linolenic acid or linoleic acid loniceracetalide A aglycon loniceracetalide B aglycon lotaustralin luciamin aglycon lumazine lup-20(29)-en-3α,11α,23-triol-28-oic acid lyaloside aglycon lyalosidic acid aglycon lyoniresinol macedonoside C macrolactin A macrophyllogenin madecassic acid majoroside majoroside aglycon maleic acid malfilamentoside B aglycon malsteroside C aglycon maltol mannan mannan backbone polysaccharide (ID 12034) mannan core mannan with inner core, ID 41207 manniflavanone marcogenin marmesinine aglycon mathemycin A aglycon mearnsetin meglutol meltoside aglycon menisdaurilide mericeramide A aglycon mericeramide B aglycon meso-hannokinol metachelin A aglycon metachelin B aglycon methanol-d3 methoxycarbonyldiorcinol methoxyneoglucobrassicin aglycon methylacetophenone methyldesacetylasperulosidic acid methylglyoxal-lysine dimer microcarpin monomelittoside monoterpene glycoside monotropein monotropein aglycon moracin P morroniside aglycon mudanpioside G aglycone mussaendoside Q aglycon mussaendosidic acid mutilin mycoketide C30 mycoketide C32 mycolate (C80) mycolate-arabinan-galactan myrotheside C aglycon myrotheside D aglycon N(6),N(6),N(6)-trimethyl-L-lysine N(6)-dimethyladenosine 5'-phosphomorpholidate N-(2-hydroxybenzyl)acetamide N-(2-hydroxyphenyl)-2-hydroxyacetamide N-(2-hydroxyphenyl)acetamide N-(3,4-dihydroxyphenyl)acetamide N-(diaminomethylidene)formamide N-acetyl-2,3-dihydroxypropenamine N-deformylated polysaccharide (ID 29630) N-hydroxy-5-norbornene-2,3-dicarboxylic acid imide N-hydroxy-solasodine N-methylacetimidoyl N-methylasimilobine N-nitroso N-nitroso (-OH) N1-(2-((3-hydroxypropyl)thio)ethyl)adipamide N6-benzyladenine (9-protonated) naphtalene-1,8-diol naphthalen-1-ylcarbamic acid naphthalene-1,4-diol naphthaleneacetic acid naringenin6C naringeninC8 nemotinic acid neoglucobrassicin neopentologenin neoprazerigenin A neosolaniol neriagenin nerolidol nidurufin nigakinone nigrosphaerin A aglycon nitrile noricaritin norkurarinone norswertianin nortrachelogenin O-antigen (ID 10704) O-antigen (ID 11140) O-antigen (ID 11143) O-antigen (ID 11269) O-antigen (ID 11901) O-antigen (ID 11994) O-antigen (ID 12090) O-antigen (ID 12092) O-antigen (ID 20062) O-antigen (ID 22402) O-antigen (ID 22660) O-antigen (ID 22805) O-antigen (ID 22807) O-antigen (ID 249000) O-antigen (ID 25367) O-antigen (ID 25397) O-antigen (ID 25565) O-antigen (ID 25687) O-antigen (ID 25696) O-antigen (ID 25699) O-antigen (ID 25876, 25878, 25879) O-antigen (ID 26257) O-antigen (ID 26383) O-antigen (ID 26896, ID 26895) O-antigen (ID 26929) O-antigen (ID 28461, ID 28462, ID 28463) O-antigen (ID 28556) O-antigen (ID 29296) O-antigen (ID 29300) O-antigen (ID 29393) O-antigen (ID 29667) O-antigen (ID 29942) O-antigen (ID 30515) O-antigen (ID 30648) O-antigen (ID 31692) O-antigen (ID 333) O-antigen (ID22695) O-antigen (IDs 22809, 22810) O-antigen + linker (ID 10241, ID 10243, ID 10244) O-antigen + linker (ID 10702, ID 10703) O-antigen + linker (ID 22015) O-antigen + linker {-3-aDDHep,-2-aDDHep,-6-aDDHep} O-antigen + outer core + inner core O-antigen ID 11706 O-antigen ID 11708, 11710 O-antigen ID 25706 O-demethylmetoprolol O-polysaccharide O-polysaccharide (ID 10792) O-polysaccharide (ID 10793) O-specific polysaccharide + core O-unit or O-antigen polymer obacunoic acid obtusine obtusolactam octa-2E,4E,6E-trienoic acid octacosane-1,3R,27R-triol octadec-9E-ene-1,18-diol OHCH2CH2OCH2CHNH2 olean-11,13(18)-dien-3α-ol-28-oic acid olean-11,13(18)-dien-3β,16α,23,28,30-pentol olean-11,13(18)-dien-3β,22β-diol-30-oic acid olean-11,13(18)-dien-3β,23,28-triol olean-11-en-3β,13α,23,28-tetrol olean-11-en-3β,22β,24-triol-30-oic acid olean-11-en-3β,22β-diol-30-oic acid olean-12-en-27-al-28-oic acid olean-12-en-28-oic acid olean-12-en-2β,3β,16α,24-tetrol-23,28-dioic acid olean-12-en-3α,23-diol-28,29-dioic acid olean-12-en-3β,11,23,28-tetrol olean-12-en-3β,11α,16β,28-tetrol olean-12-en-3β,11α,23,28-tetrol olean-12-en-3β,16α,21β,22α,24,28-hexol olean-12-en-3β,16α,21β,22α,28-pentol olean-12-en-3β,18α,22β-triol olean-12-en-3β,22α,24,29-tetrol olean-12-en-3β,22α,28-triol olean-12-en-3β,24-diol-30-oic acid olean-12-en-3β,6β,16α,28-tetrol olean-12-en-3β-ol-27,28-dioic acid olean-13(18)en-3β-ol-28-oic acid olean-18-en-3β,11α,16β,23,28-pentol olean-3β,12α-diol-28,13β-olide olean-9(11),12-dien-3α-ol-28-oic acid oleandolide oleyl alcohol oligo or polysaccharide side-branch oligoglucan ophioglonin orbiocrellin A aglycon osladin aglycon osmundalactone osthenol other -4)[Ac(1-2)bXMur(1-4)bDGlcNAc(1- chain outer core (ID 40642, ID 40647) oxidized xylose deuterated derivative oxophytodienoic acid oxycarbonylaminoethanol oxymarmesin O{1}C{2}CO p-anisic acid p-coumaric alchohol p-menth-2-ene-1,6-diol pachygenol passifloric acid peaoniflorigenin pectolinarigenin peniciside aglycon penostatin F penostatin I pentadecan-7-ol peruvianoside A aglycon peruvianoside B aglycon peruvianursenol C pestalotioquinoside A aglycon pestalotioquinoside B aglycon pestalotioquinoside C aglycon petranol petunioside A aglycon petunioside C aglycon phase I O side chain phaseoside IV aglycon phenolphtiocerol phenylacetate phenylethane-4,7,8-triol phlomurin aglycon phlomuroside aglycon phloretinC3 phloroacetophenone phlorobutyrophenone phloroglucin picrocrocin aglycon pierisformoside B aglycon pierisformoside C aglycon pinicolic acid C pityriacitrin D aglycon plantasioside aglycon platanoside plumieride aglycon podorhizol polymyxin B1 polysaccharide (ID 26986, ID 26987, or ID 26988) polysaccharide (IDs 224313, 124320, 124314) poriferasterol porphyra-334 precarthamin aglycon prediodate-oxidized fucose pregn-5-en-3β,16β-diol-20-one pregn-5-en-3β,17α,20α-triol pregn-5-en-3β,20β-diol pregn-5-ene-3β,14β-dihydroxy-7,20-dione pregn-6-ene-3,5,8,12,14,17,20-heptol pridentigenin E product of alkaline degradation of the aDGalp(1-3) progoitrin aglycon propane-1,1,2,3-tetraol propane-2,2-diol protein (Asp-VSG) protein (eGPI-mucin) protein CSP, MSP-1 to MSP-10 protein MSP-1 and MSP-2 protein nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn protein of sVSG prototimosaponin AIII aglycon pseudoaglycon 1 (NAc-pAG-Ub,Lb) pseudobaptigenin pseudoprototimosaponin AIII aglycon ptaquilosin pteridanone pterocarposide aglycon pulchelloside I aglycon pumiloside aglycon puniceusine O aglycon pyridin-1-ium-3-carboxamide pyridoxamine quadranoside I aglycon quadranoside V aglycon quadranoside VI aglycon quadranoside VII aglycon quadranoside VIII aglycon quadranoside X aglycon quercitrin questinol R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one R-2-dihydroxypropanol (reduced R-lactic acid) raffinose aldehyde in hydrate form randiasaponin I aglycon reduced lumazine regiolone rehmannioside D repeat unit of EPS (ID 12344) repeating unit LTA (ID 28606, ID 28607) repeating unit of LTA (ID 29517) repeating unit of LTA (ID 29520) repeating units of teichoic acid (IDs 12356-12359) repeating units of teichoic acid (IDs 12361-12363) repeating units of the lipoteichoic acid (ID 29183, ID 29517) repeating units of the lipoteichoic acid (ID 29519, ID 29520 reptoside aglycon resorcinoside V aglycon resveratrolC4 Rh4 aglycon rishitin rocaglaol romurtide roselipin aglycon rotundiogenin B rotungenic acid rubiginone A2 S-nitroso S-perillic acid S39163/F–I aglycon Saccharomyces glycoprotein saikogenin A saikogenin C_2 salicortin aglycon samogenin sandosapogenol sandrosaponin III aglycon sandrosaponin IV aglycon sandrosaponin V aglycon sandrosaponin VI aglycon sandrosaponin VIII aglycon sapindoside B aglycon sarauricilarin saroside aglycone schidigeragenin B schidigerasaponin E1 aglycon schismoside aglycon schizonepetoside D aglycon schizonepetoside E aglycon scillirosidin scirpenol scorzoside aglycon scyllo-quercitol (1-deoxy-scyllo-inositol) secologanic acid aglycon secologanin aglycon sennidin A sennidin B sescandelin B shanzhside sibiricogenin sickingine aglycon sinapic acid sitakisogenin3 < untitled 44 > < untitled 45 > < untitled 46 > < untitled 47 > < untitled 48 > < untitled 49 > < untitled 50 > < untitled 51 > < untitled 52 > < untitled 53 > < untitled 54 > < untitled 55 > < untitled 56 > < untitled 57 > < untitled 58 > < untitled 59 > < untitled 60 > < untitled 61 > < untitled 62 > < untitled 63 > < untitled 64 > < untitled 65 > < untitled 66 > < untitled 67 > < untitled 68 > < untitled 69 > < untitled 70 > < untitled 71 > < untitled 72 > < untitled 73 > < untitled 74 > < untitled 75 > < untitled 76 > < untitled 77 > < untitled 78 > < untitled 79 > < untitled 80 > < untitled 81 > < untitled 82 > < untitled 83 > < untitled 84 > < untitled 85 > < untitled 86 > < untitled 87 > < untitled 88 > < untitled 89 > < untitled 90 > < untitled 91 > < untitled 92 > < untitled 93 > < untitled 94 > < untitled 95 > < untitled 96 > < untitled 97 > < untitled 98 > < untitled 99 > < untitled 100 > < untitled 101 > < untitled 102 > < untitled 103 > < untitled 104 > < untitled 105 > < untitled 106 > < untitled 107 > < untitled 108 > < untitled 109 > < untitled 110 > < untitled 111 > < untitled 112 > < untitled 113 > < untitled 114 > < untitled 115 > < untitled 116 > < untitled 117 > < untitled 118 > < untitled 119 > < untitled 120 > < untitled 121 > < untitled 122 > < untitled 123 > < untitled 124 > < untitled 125 > < untitled 126 > < untitled 127 > < untitled 128 > < untitled 129 > < untitled 130 > < untitled 131 > < untitled 132 > < untitled 133 > < untitled 134 > < untitled 135 > < untitled 136 > < untitled 137 > sodium 4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate sodium 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oate solamargine aglycon solasod-5-en-3β,12β,27-triol solasod-5-en-3β,12β-diol sordarin D aglycon sordarin F aglycon sorigenin spathodic acid spinonin aglycon spirost-5-en-1β,3β-diol spirost-5-en-3β,14-diol spirost-5-en-3β-ol spirosta-5,20-diene-3β-ol spirosta-5,25(27)-diene-1β,2α,3β,12β-tetrol sporulositol A aglycon sporulositol B aglycon sporulositol C aglycon sporulositol D aglycon stachlic acid A stachyboside A aglycon stachyboside B aglycon steroid 1 stesakine stigma-5-ene-3β-ol stigmast-22-en-3β-ol stigmast-5-en-3,29-diol stigmast-7-en-3β-ol stigmasta-5,24(28)-diene-3β-ol stigmasta-7,22,25-trien-3β-ol stilbene-2,3,4',5-tetrol stilbericoside aglycon strictomoside aglycon stromemycin aglycon sulfocholine sulfurenic acid sulfurous acid sutherlandin taraxinic acid teasterone teichoic acid (ID 12057) teichoic acid (ID 12445) teichoic acid (ID 12447) teichoic acid (ID 12449) teichoic acid (ID 12451) teichoic acid (ID 29142) teichoic acid (ID 29163, ID 29164) teichulosonic acid (ID 11774) teichulosonic acid (ID 11779) teichulosonic acid (ID 28628, ID 31082) telephenone C aglycon tenellin terezine L aglycon tetrabromobisphenol A tetrachlorobisphenol A tetradecan-2-ol tetradecan-2S-ol tetradecane-1,14-diol tetradecane-2,13-diol tetraether lipid (C95H189O16P) tetrahydroxysilan teucardoside aglycon thalicoside A2 aglycon thaxtomin A thaxtomin B the deacylated polysaccharide (ID26545, ID26546, ID26547, ID26548) thioacyl thiophosphoric acid thregalose-lipid threo-coniferyl-pinoresinol derivative thunaloside aglycon thymine tiglic alcohol tigogenin = SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] timosaponin E2 aglycon tinocordiside aglycon torachrysone torilolone tormentic acid tracherogenin trachyloban-19-oic acid trans-linalool-3,6-oxide trans-linalool-3,7-oxide trans-obacunoic acid trans-p-coumaric acid trans-p-menthane-1,7,8-triol traxillagenin tribromobisphenol A trichaspside C aglycon trichaspside D aglycon trichoacorside A aglycon trichobisabolin X trichodin A trichosordarin A aglycon trifochalcanoloside I aglycon trifochalcanoloside II aglycon trifochalcanoloside III aglycon triglochinin aglycon tuberonic acid tubocaposide B aglycon uhdenoside aglycon umbellic acid umbilicaxanthone A umbilicaxanthone B undecane-1,11-diol undecaprenol) undefined tetrahydroxyflavon moiety undetermined structure of C15H22 aglycone unidentified C4H8N5 unidentified component unknown iridoid urdamycinone A aglycon urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O uroterpenol vanillin verbascosaponin A aglycon verbascosaponin aglycon verbenalin vernoniol A1 vernoniol A3 vernoniol A4 vernoniol B1 vernoniol B2 versicolorin B vespertiline vibo-quercitol (1-deoxy-myo-inositol) viburtinoside I aglycon virescenoside R1 aglycon virescenoside R3 aglycon virescenoside R4 aglycon virescenoside Z10 aglycon virescenoside Z16 aglycon virescenoside Z6 aglycon virescenoside Z7 aglycon virescenoside Z8 aglycon virescenoside Z9 aglycon viscidulin III volkenin aglycon vomilenine VSG-protein water elimination product of the aldehyde wogonin xanthorin xylaphenoside A aglycon xylarioxide B aglycon xylarioxide D aglycon xylarioxide E aglycon xylarioxide F aglycon yayoisaponin B aglycon YM-202204 aglycon Z-4-hydroxy-3-hydroxymethyl-but-2-ene nitrile zaluzanin C zeatinNglucoside zeatinOglucoside zeaxanthin zinc proteinase GP63 zingeron zizyphoiside A aglycon α-5-amino-3,5-dideoxy-D-galacto-octulosonic acid α-D-5-deoxy-5-methylthio-xylofuranose α-homonojirimycin α-mangostin α-zearalenol β-deutziogenin β-estradiol β-linked O-chain β-zearalenol Δ16-neriagenin ω-hydroxyxanthorin | 202 129 78 69 57 55 50 47 45 44 42 41 41 40 40 39 35 34 34 33 31 31 31 31 31 30 30 29 28 28 27 27 26 25 24 24 24 24 23 23 22 22 22 22 21 21 21 20 20 20 19 19 19 19 19 19 18 18 18 17 17 17 17 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | SMILES N{2}c1ccccn1 SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5{16}[C@H](O)C[C@](C)4[C@@](C)3CCC12 SMILES CC([C@@H]1CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O SMILES NCC{1}CO SMILES C(CN){1}CO SMILES O{1}CCCN SMILES O{3}C1=C(C2=C{53}C(O)={54}C(O){55}C(O)=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1 SMILES {1}OP(OC)(N)=O SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC{14}[C@]4(O)[C@]3([H])CC[C@@]([H])2C1 SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 SMILES O{3}C1=C(C2=CC={54}C(O)C(OC)=C2)OC3=C({5}C(O)=C{7}C(O)=C3)C1=O SMILES O{3}[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H] SMILES O{3}[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C)C)[C@@]3(C)CC4 SMILES O=C1C(C2=CC={54}C(O)C=C2)=COC3=C1{5}C(O)={6}C{7}C(O)={8}C3 SMILES O{3}[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@]({27}C(O)=O)4[C@@](C)3CCC2C1(C)C SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] SMILES C/C(C)=C/[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC{3}[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]36C[C@]2(OC6)O1 SMILES C[C@@]12CC[C@@H]3[C@@](C{2}[C@H](O){3}[C@H](O)[C@]3({23}C(O)=O)C)(C)[C@H]1CC=C4[C@@]2({27}CO)CC[C@]5({28}C(O)=O)[C@H]4CC(C)(C)CC5 SMILES O{3}C1=C(C2=CC={54}C(O)C=C2)OC3=C({5}C(O)=C{7}C(O)=C3C/C=C(C)\C)C1=O SMILES C[C@@]1(C=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CCC12 SMILES CC1(C)CC[C@]2({28}C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]({23}C(O)=O)(C){3}[C@@H](O){2}[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 SMILES O{3}C1=C(C2=CC={54}C(O)C=C2)[O+]=C3C={7}C(O)C={5}C(O)C3=C1 SMILES C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3({17}CO)[C@@H]4C[C@@]2(C=O)[C@@]3({13}C(O)=O)C(C(C)C)=C4 SMILES CCCCC{5}C(O)CC(O)C{1}C(O)=O SMILES CCCCC{5}C(O)C{3}C(O)C{1}C(O)=O SMILES CCCCC{5}[C@@H](O)C{3}[C@@H](O)C{1}C(=O)O SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] SMILES C[C@]12CC{3}[C@H](O)[C@](C)({24}CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C{16}[C@@H](O)[C@]5({28}CO)[C@H]4CC(C)(C){21}[C@@H](O){22}[C@@H]5O SMILES CC({17}[C@]1(O)CC{14}[C@]2(O){8}[C@]3(O)CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])C{12}[C@@H](O)[C@]12C)=O SMILES O=C1CC(C2=CC={54}C(O)C=C2)OC3=C{7}C(O)={6}C{5}C(O)=C13 SMILES C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC{3}[C@@H](C5)O)C)C)O{22}[C@@]1(CC[C@@H](C){26}[CH2]O)O SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H]){19}[C@](C)(O)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC{3}[C@@H](C4)O)C)C SMILES NCCCCC{1}O SMILES NCCCC{1}CO SMILES O{1}CCCCCN SMILES CC[C@H](C)C[C@H](C)C[C@H](C){13}[C@@H](O)[C@@H](C)/C=C(C)/{9}[C@@H](O)[C@@H](C)/C=C(C)/{5}[C@@H](O)[C@@H](C)/C=C(C)/{1}C(O)=O SMILES O{3}[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C){14}[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1 SMILES O{1}CCC1=CC=CC=C1 SMILES 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[H][C@]1(O{22}C(CC[C@@H](C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C{3}[C@@H](O){2}[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] SMILES C[C@H]1[C@H]2[C@@H](O{22}C1(O)CC[C@H]({26}[CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC{3}[C@H](O)C5 SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O{22}[C@]1(O)CC[C@@H](C){26}CO SMILES C[C@@H]({26}CO)CC{22}C(O)(O)[C@@H](C)[C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C SMILES [H][C@]1(O{22}[C@@](CC[C@@H](C){26}[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C{3}[C@@H](O){2}[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] SMILES [H][C@]1(O{22}C(CC[C@@H](C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC{5}[C@]5(O){4}[C@@H](O){3}[C@@H](O){2}[C@@H](O){1}[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] SMILES 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C[C@]1({24}C(O)=O){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H]){19}[C@](C)(O)[C@H](C)CC[C@@]({28}C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES CC1=C({27}CO)C(=O)O[C@@H]({20}[C@](C)(O)C2CC[C@H]3[C@@H]4CC=C5C{3}[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 SMILES C{20}[C@]1(O)CC[C@]2({28}C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC{3}[C@H](O)[C@@](C)({23}CO)C5CC[C@]43C)C2C1 SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C){21}[C@@H](O)C[C@@]({28}CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES CC([C@@H]1CCC2({28}C(O)=O)CC[C@@]3({27}CO)[C@]4(C)CCC5[C@](C)({23}CO){3}[C@@H](O)CC[C@]5(C)C4CCC3C21)=C SMILES C=C(C)[C@@H]4CCC5({28}C(=O)O)CC[C@@]3(C)C2CCC1C(CC{3}C(O)[C@@]1(C){23}CO)C2CCC3C45 SMILES CC1(CC[C@@]2(CC[C@@]3(C(C2C1)=CCC4[C@]5(CC{3}[C@@H]([C@@]({23}CO)(C5CC[C@]43C)C)O)C)C){28}C(O)=O)C SMILES C[C@@]5(C)CC[C@]4({28}C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC{3}[C@H](O){4}[C@@](C)(O)C1CC[C@]23C)C4C5 SMILES C/C1=C(CC{8}C(C)O)/C(C)(C)C{3}[C@@H](O){4}[C@H]1O SMILES 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C{9}[C@@H](O)/C=C/{6}[C@@]1(O)[C@H](C)CC(=O)CC1(C)C SMILES CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CC{1}CO SMILES O{1}C1=CC=C(C{8}CN)C=C1 SMILES CC(O)Cc1cc{4}c(O)cc1 SMILES O=[N+]([O-])CCC1=CC={1}C(O)C=C1 SMILES C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] SMILES CC1={5}C(O)C(CO)=C(C)C(C)={3}C1O SMILES O{1}CC1=CC=C(C(C)(C)C)C=C1 SMILES NCCC{1}C(O) SMILES O={1}C(O)CC{4}CN SMILES N#CC1=CN=C2{7}NC=NC(N)=C21 SMILES O{1}CCCCN=[N+]=[N-] SMILES O={1}C(O)c1ccc(Br)cc1 SMILES O{7}Cc1ccc(Br)cc1 SMILES O{7}Cc1ccc(Cl)cc1 SMILES O{1}c1ccc(Cl)cc1 SMILES C/C(C)=C\CC1={1}C(O)C2=C(CC3=C(C2=O)C={7}C(O)C={5}C3O){4}C(O)=C1 SMILES C/C(C)=C\CC1={1}C(O)C2=C(CC3=C(C2=O)C(C/C=C(C)\C)={7}C(O)C={5}C3O){4}C(O)=C1 SMILES O={1}C(O)/C=C(C)\C=C\{51}[C@@]1(O)[C@@]2(C)C{54}[C@@H](O)C[C@]1(C)OC2 SMILES FC1=CC=C({1}CO)C=C1 SMILES C/C(CC/C=C(C)/CC/C=C(C)\{65}C(O)=O)=C\CC1=C{1}C(O)=C(C)C={4}C1O SMILES CC(C)=c1oc(C){4}c(O)c1=O SMILES N#C[C@@H](O1)[C@@]1(C){4}CO SMILES C/C(C)=C\Cc1cc({1}C(=O)O)cc{4}c1O SMILES N#C/C=C(C)\{4}CO SMILES O=C1C=C{4}C(C{8}CO)(O)C=C1 SMILES C/C1={4}C(O)/C(=O)CO1 SMILES O=C1C={4}C(O)C=C(CCCCC)O1 SMILES N#CC1=CC={4}C(O)C=C1 SMILES S={8}C(O)NCC1=CC={4}C(O)C=C1 SMILES O{4}C1=CC(CC2={52}C(O)C({57}C(O)=O)={56}C(O)C=C2)={1}C(O)C=C1 SMILES O{4}C1=CC=C(C=O)C=C1 SMILES O{4}C1=CC=C({7}CO)C=C1 SMILES {1}OC1=CC=C({7}CO)C=C1 SMILES C1=CC=C2C(=C1){4}C(=CC(=O)O2)O SMILES O{51}Cc1ccc(O){3}c(O)c1 SMILES O=C(O)C1=CC=C{4}(O)C2=NC3=CC=CC=C3N=C21 SMILES O=C1O{5}[C@@H](O)C(OC)=C1 SMILES O{1}CC1=CC=C(C)C=C1 SMILES O{1}C1=CC(O)=C(C)C=C1 SMILES O{1}CCCCC1=CC=CC=C1 SMILES O{1}CC1=CC=C(C(F)(F)F)C=C1 SMILES OC/C=C/c1cc{1}c(O)c{3}c1O SMILES C{9}[C@@H](O)CCc1ccc(O)c(O)c1 SMILES O=C1O[C@@]2([H])C(CC{4}[C@@H](O)C2)=C1 SMILES O=C1O[C@@]2([H])C(CC{4}[C@H](O)C2)=C1 SMILES CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4[C@H](C){3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C SMILES C[C@]1({28}CO){3}[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C=C5C(CC)=O)C)CC[C@@]12[H] SMILES O=C1C2=C(C={3}C(O)C(C/C=C({54}CO)/C)={1}C2O)OC3=C{6}C(O)=C(OC)C(C/C=C(C)/C)=C31 SMILES O=C1OC2=C(OC/C=C(C)\{105}CO)C3=C(C=CO3)C=C2C=C1 SMILES CSC[C@H]1O[C@H]({3}[C@@H]({4}[C@@H]1O)O)N2C=NC3=C2N=CN=C3N SMILES O=c1{3}c(O)c(-c2c{53}c(O){54}c(O)c{52}c2O)oc2c{7}c(O){6}c{5}c(O)c12 SMILES C=C[C@@H]1[C@@H](C({23}C(O)=O)=CO{19}[C@H]1O)CC2N[C@H]({24}C(O)=O)Cc(c2[nH]3)c4c3cccc4 SMILES O=C1C=C(C2=C(OC)C=CC=C2OC)OC3=C1{5}C(O)=C{7}C(O)={8}C3O SMILES O=C1C=C(OC2=C1{5}C(O)={6}C(O){7}C(O)=C2)C3={52}C(O){53}C(O)={54}C(O){55}C(O)=C3 SMILES O=C(C1=C(C={7}C(O){6}C(O)={5}C1O)O2)C=C2C3=C{53}C(O)={54}C(O){55}C(O)=C3 SMILES O{54}C1={53}C(O){52}C(O)=C(C=C1)C(O2)={3}C(O)C(C3=C2{8}C(O)={7}C(O){6}C(O)={5}C3O)=O SMILES O=C1OC2=C({5}C(O)={6}C(O){7}C(O)=C2)C=C1 SMILES {8}NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H]({2}N){1}CO SMILES O=C(C=C(C)O1)C2=C1{8}C(O)=C(C){6}C(O)={5}C2O SMILES C[C@@H]2Cc1c(O){6}c(O)cc(O)c1C(=O)O2 SMILES C{1}[CH:1](O)/C=C/C12OC1(C)C{12}C(O)CC2(C)C SMILES 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O{7}CC1=C{3}C(O)={4}C(O){5}C(O)=C1 SMILES O{1}C1=C{3}C(O)=CC({7}CO)={6}C1 SMILES NCCCC{1}CO SMILES C[C@@H]2Cc1c(Cl){6}c(O)cc(O)c1C(=O)O2 SMILES C[C@@]12[C@@H]3[C@@H](C({11}C(O)=O)=CO{1}[C@H]3O){6}[C@H](O)[C@@H]1O2 SMILES O{3}C1=CC(CC)=C{1}C(O)=C1C SMILES O=C1[C@@](C)(C2(C)C)C{5}[C@@H](O)[C@@H]2C1 SMILES CCCCCC(O)C/C=C/{1}C(=O)O SMILES COc3c{5}c(O)c2c(=O)cc(c1ccccc1)oc2c3OC SMILES O=C1C2=C(C(C3=C1C(C(O)=O)=CC(C(O)=O)=C3)=O){5}C(O)=CC=C2 SMILES O=C(N1C2=C3C=CC=C2){5}C(O)=CC4=C1C3=CC=N4 SMILES CC1=CC2=C(C(C3=C({1}C(O)={2}C(O)C={4}C3O)C2=O)=O){5}C(O)=C1 SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O SMILES O=c1{1}[nH]cc(CO)c(=O)[nH]1 SMILES O=C1C2=C(C=C(C(C[C@](C)(C3)O)=C2C3=O)O)C(C4=C(O){9}C=CC=C41)=O SMILES O=c1oc(C)cc2c(OC){6}c(O)c{8}c(O)c12 SMILES O=C1COC(C)={4}C1O SMILES O{2}C1N{1}C=C([N+]([O-])=O)C=C1 SMILES O{1}CCCCCC1=CC=CC=C1 SMILES O{2}C1N{1}C=C(C(F)(F)F)C=C1 SMILES O=C1N{1}C=C(C(F)(F)F)C=C1 SMILES C[C@@H]1CN[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C{3}[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C){23}[C@H](O)C1 SMILES C[C@@H]1CN[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C{3}[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C){23}[C@@H](O)C1 SMILES CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC{3}[C@H](O)C[C@]25CC[C@]34OO5 SMILES COC(C1=CO{19}[C@@H](O)C(C=C)C1C[C@H]2C3=C(C4=CC=CC=C4N3)CC({24}C(O)=O)N2)=O SMILES CC1(C){3}[C@@H](O)CC[C@]2(C)[C@@]3([H])C{12}[C@@H](O)[C@]4([H])[C@@H]({20}[C@@](C)(O)CC{24}C(O)C(C)=C)CC[C@](C)4[C@@](C)3CC[C@@]12[H] SMILES C=C({26}CO)CC{22}[C@@]5(O)OC4CC3C2CCC1{4}[C@H](O){3}[C@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C SMILES C=C1CCC6(OC1)OC5CC4C3CCC2{4}[C@H](O){3}[C@H](O)C{1}[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C SMILES C=C({26}CO)CC{22}[C@@]5(O)OC4CC3C2CCC1{4}[C@H](O){3}[C@@H](O)C{1}[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C SMILES [H][C@]1(O{22}C(CCC(C){26}CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C{6}[C@@H](O)[C@@]5([H])C{3}[C@@H](O){2}[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] SMILES [H][C@]1(O{22}[C@@](CCC(C){26}[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C{3}[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] SMILES O{3}[CH]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C1 SMILES C{3}[C@H](O)[C@H]1{16}[C@@H](O)C[C@@]2([H])[C@]3([H])C{6}[C@@H](O){5}[C@]4(O)C{20}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C SMILES O{3}[C@H]1{2}[C@H](O){1}[C@@H](O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@@](OCC6=C)(CC6)O5)C1 SMILES C=C1CCC6(OC1)OC5CC4C3CCC2C{3}[C@@H](O)C{1}[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C SMILES O{3}[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]({16}[C@@H](O)C{14}[C@@]4([C@@H]3CC{5}[C@@]2(C1)O)O)C5=COC(C=C5)=O)C)C SMILES C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C{3}[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12NC[C@H](C)C{23}[C@@H]2O SMILES C[C@@H]1C{6}[C@@H](O){5}[C@@]2(O)[C@@H]1{1}[C@H](O)OC=C2C=O SMILES C[C@]34CC[C@H]2/C(=C\C[C@H]1C{3}[C@@H](O){2}[C@H](O)C[C@@]12C=O){14}[C@@]3(O){15}[C@H](O)C[C@@H]4/C5=C/C(=O)OC5 SMILES C[C@@]12[C@@H](C({21}CO)=O)CC{14}[C@]1(O)[C@]3([H])CC[C@]4([H])C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC2 SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC={54}C({53}C(O)=C3)O SMILES O=C1CC(OC2=C1C={6}C(O)C=C2)C3=CC=C{53}C(O)=C3 SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC=C{53}C(O)=C3 SMILES O=C1C=C(OC2=C1C={6}C(O)C=C2)C3=CC={54}C(C=C3)O SMILES C/C(=C\{1}CO)CCC(O)C(C)(C)O SMILES CC(N=C1C2=O)=C(C){8}NC1=NC(N2)=O SMILES O{5}[C@H]1C2=C({8}[C@H](CC1)O)C(C3=C(O2)C=C(OC)C={1}C3O)=O SMILES O=c1oc(CO)cc2c{5}c(O)cc(O)c12 SMILES O={11}C(O)c2cc1OCOc1c4c2ccc3{8}c(O)c{6}c(O)cc34 SMILES COc3cc(c2oc1{8}c(O){7}c(O){6}c(O){5}c(O)c1c(=O){3}c2O)cc{54}c3O SMILES O={1}C(O)CCCCCC1=CC=C(F)C=C1 SMILES O={1}C(O)CCCCCC1=CC=C(OC)C=C1 SMILES O={1}C(O)CCCCCC1=CC=C(C)C=C1 SMILES O={1}C(O)CCCCCC1=CC=C(C(F)(F)F)C=C1 SMILES O=C1C=C(OC)C=C({7}[C@H](O)CCCC)O1 SMILES O=C1C=C(OC)C=C({7}[C@@H](O)CCCC)O1 SMILES O{7}Cc1ccc(O)cn1 SMILES O=c2nc1{8}[nH]cc(CO)nc1c(=O)[nH]2 SMILES O={1}C(O)CCCCC{6}N SMILES O{1}CCCCCCN SMILES NCCCCC{1}CO SMILES Nc1ncn{9}c2[nH]cnc12 SMILES O={8}C(O)C1=CNC2=C1C=CC(Cl)=C2 SMILES O=C1C2=C(C([C@H](C=CO3)[C@H]3O4)=C4C={11}C2O)OC5=C1{15}C(O)=CC=C5 SMILES C{5}C(O)C1OC(=O)/C(O)=C1/O SMILES C{5}C(O)C1OC(=O)/C(O[Na])=C1/O SMILES O{10}C[C@@]12[C@H]3{2}[C@H](O)OC=C[C@H]3C[C@@H]1O2 SMILES C[C@@H]1CC[C@]2({28}C(O)=O)CC[C@]3(C)C(C2=C1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({23}CO)C SMILES CC1=C(C)[C@H]2C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)C{2}[C@@H](O){3}[C@H](O)[C@]5({24}CO)C)(C)[C@]3(C)CC[C@@]2({28}C(O)=O)CC1 SMILES C{8}[C@]1(O)C{6}[C@H](O){5}[C@@]2(O)[C@@H]1{1}[C@H](O)OC=C2 SMILES O{1}[C@@H]1[C@@]2([H]){5}[C@@]({6}[C@@H](O)[C@@]3([H])[C@]2([H])O3)(O)C=CO1 SMILES O=C(O)C{2}(N)CCCCO SMILES C=C(C){6}C(O)CC/C(C)=C/{1}CO SMILES O{1}C1=C(C(C)=O)C(C)=CC2=C1{8}C(O)=C{6}C(O)=C2 SMILES SCCCCC{1}C(O)=O SMILES O{1}C1=C(OC)C(CC=C)=CC2=C1OCO2 SMILES Nc2nc1ncc({6}CO)nc1c(=O)[nH]2 SMILES CC(N=C1C2=O)=C(O){8}NC1=NC(N2)=O SMILES C/C2=C/{7}[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1{4}[C@](C)(O)C23CC3 SMILES CCCCCCCCCC1CC/C=C\{11}C1O SMILES C/C(C)=C\CC1={5}C(O)C2=C(OC(C3=CC={54}C(O)C=C3)=CC2=O)C={7}C1O SMILES O=c1cc(-c2cc{54}c(O)cc2)oc2c{7}c(O)c(/C={2}C/O){5}c(O)c12 SMILES C=C{3}[C@@](C)(O)CC/C=C({19}CO)/CC/C=C(C)/C{13}[CH](O)/C=C(C)/{16}C(O)=O SMILES C=C{3}[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/{12}C(O)C/C=C(C)\{20}CO SMILES CC1=CC(CC(C)(C){6}[C@]1(O)/C=C/{9}[C@H](O)C)=O SMILES C=C{6}[C@](C)(O)CC/C=C({9}CO)/{1}C(O)=O SMILES CCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCCC{1}C(=O)O SMILES O={11}C(C1=CO{1}[C@@H](O)[C@@]2([H])[C@]1([H]){6}[C@H](O){7}[C@@H](O)[C@@H]2C)O SMILES C/C(CC{106}[C@@H]({107}C(C)(O)C)O)=C\CC1={5}C(O)C2=C(OC(C3=CC={54}C(C(OC)=C3)O)=CC2=O)C={7}C1O SMILES O=C1C(C2=CC(OC)={54}C(O)C=C2)=COC3=C1C=C{7}C(O)=C3 SMILES CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C{7}[C@H](O)[C@@H]2C)([H])C({11}CO)=CO1)=O SMILES O=C1OC2=C(C=C{7}C(O)={8}C2O)C=C1 SMILES O=C1CC(OC2=C1C=C{7}C(O)={8}C2O)C3=CC=CC=C3 SMILES C[C@]12O[C@H]1C[C@@H]1C({11}C(=O)O)=CO{1}[C@@H](O)[C@@H]12 SMILES O={11}C(O)C1=CO{1}[C@@H](O)[C@H]2[C@@H]1CC[C@H]2O SMILES C/C(=C\{1}CO)C/C=C/{7}C(C)(C)O SMILES CCC(C)CC/C=C/C=C(C)/{7}C(O)C/C=C/C=C/{1}C(=O)O SMILES C{8}C1(O)CC(O)C2(O)/C=C\O{1}C(O)C12 SMILES CC(C)C/C=C/C=C\{1}C(=O)O SMILES O{4}C1=C(OC)C=C(C=C1)[C@]([C@@]([H])2{9}CO)([H])OC3=C2C=C(C=C3OC)/C=C/{59}C(O)=O SMILES CC1=C{2}[C@H](O)C/C(C)=C/{6}[C@H](O)[C@H]({11}C(C)(C)O)CC1 SMILES O{4}C1=C(OC)C=C(C=C1)[C@@]([C@@]([H])2{9}CO)([H])OC3=C2C=C(C=C3OC)/C=C/{59}C(O)=O SMILES CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2{7}[C@H](O)C=C4[C@]3(C)CC{3}[C@H](O)C4)C SMILES CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2{7}[C@@H](O)C=C4[C@]3(C)CC{3}[C@H](O)C4)C SMILES 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C[C@]1(C=C)CC[C@H]2C(C=C[C@@H]3[C@]2(C)C{2}[C@@H](O){3}[C@H](O)[C@@]3({19}CO)C)=C1 SMILES C[C@]1(C=C)CC[C@@]2(C)C(C1)=CC[C@@H]3[C@]2(C)C{2}[C@@H](O){3}[C@H](O)[C@@]3({19}CO)C SMILES C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)CC{3}[C@H](O)[C@]3(C){19}CO SMILES C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)({19}CO)C(=O)CC[C@]12C)C3 SMILES C[C@]12CC{3}[C@H](O)[C@@]({19}CO)(C)C1C{7}[C@@H](O)C3=C[C@](C=C)(C)CCC32 SMILES C[C@]12C{2}[C@@H](O){3}[C@H](O)[C@@]({19}CO)(C)C1C(C=C3C2CC[C@@]({15}[C@@H](O)CCl)(C)C3)O SMILES C[C@]12C{2}[C@@H](O){3}[C@H](O)[C@@]({19}CO)(C)C1{6}C(O)=CC3=C[C@](C=C)(C)CCC32 SMILES C=C[C@@]3(C)CC[C@@H]2[C@@]1(C)C{2}[C@@H](O){3}[C@H](O)[C@](C)({19}CO)[C@@H]1{6}[C@@H](O)C(=O)[C@@]2(O)C3 SMILES O=C(C1={5}C(O)C={7}C(O)C(OC)=C1O2)C=C2C3=C(OC){55}C(O)=CC={52}C3O SMILES N#C{1}[C@]1(O)/C=C\{4}[C@H](O)C1 SMILES C/C=C1[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@H](N3{21}[C@@H]\1O)C2[C@H]6OC(C)=O SMILES O=C/C1=C/[C@H](O)[C@@H](O){1}[C@@H](O)O1 SMILES O=C(C=C(C1=CC=CC=C1)O2)C3=C2C(OC)={7}C(O)C={5}C3O SMILES CC1=CC2=C(C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O)C(O)=C1 SMILES O{8}C1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O SMILES C{11}[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C){3}[C@H](O)C[C@]21[H])(O){12}CO SMILES C{11}[C@@]([C@H](CC{10}[C@]1(O)C)C[C@@]2([H]){4}[C@](C)(O)CC[C@]21[H])(O){12}CO SMILES C[C@H](C(C)C){23}[C@H](O){22}[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C{6}[C@H](O){5}[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES C[C@H]({25}C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C({6}[C@@H](O){5}[C@@]4(O)C{3}[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O SMILES C[C@@H]1CCC6(OC1)OC5CC4C3C{6}[C@@H](O)C2C{3}[C@@H](O)C(=O)C[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C SMILES CC(C/C=C/C(C)=C/C(CC(C)CC)C){14}C(C(/C=C(C)/C=C/{8}C(O)C(C)c1oc(=O){3}c{4}c(O)c1)C)O SMILES N#C/C=C({4}CO)/{5}CO SMILES C=C1CC[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C{3}[C@H](O)C3=C SMILES C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/C{1}[C@@H](O)CC1(C)C)/C=C/C=C(C)\C=C\C2=C(C)\C{32}[C@@H](O)CC2(C)C SMILES COc1cc(CCC(C)=O)cc{4}c1O SMILES C=C(C)C(C)CC6O[C@]15C[C@]4(CO1)C(CCC3[C@@]2(C)CC{3}[C@H](O)[C@](C)(C)C2CC[C@]34C)C5[C@@]6(C)O SMILES N{5}[C@@H]1{4}[C@@H](O)C{2}[C@](O)({1}C(=O)O)O{6}[C@H]1{7}[C@H](O){8}CO SMILES CSC[C@H]1O{1}[C@H](O)[C@H](O)[C@H]1O SMILES O{7}C[C@H]1N[C@H]({1}CO){2}[C@@H](O){3}[C@H](O){4}[C@H]1O SMILES O=C1C2=C(C={3}C(O)C(C/C=C(C)/C)={1}C2O)OC3=C{6}C(O)=C(OC)C(C/C=C(C)/C)=C31 SMILES C[C@H]1CCC{13}[C@@H](CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)O SMILES C/C2=C/O{1}[C@@H](O)C3[C@H]1O[C@H]1{6}[C@@H](O)C23 SMILES C[C@]34CC[C@@H]2c1cc{3}c(O)cc1CC[C@H]2[C@@H]3CC[C@@H]4O SMILES C[C@H]1CCC{13}[C@H](CCC/C=C/C2=C{4}C(O)=C{2}C(O)=C2C(O1)=O)O SMILES O{3}[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)C(C4=CC(OC4)=O)=CC{14}[C@@H]3O)=O)C1 SMILES OC1=CC({11}CO)=CC2=C1C(C3=C({6}C(O)=C(OC)C={8}C3O)C2=O)=O | ||||
| SUG | * | sug | 203 | 118 | superclass: any monosaccharide | |
| SUG | 203 | 118 | <ANY> xxxxxxxxxx | |||
| Sug | sug | 326 | 295 | alias: any monosaccharide | ||
| anhKdo-ol Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C 6-deoxy-3-hydroxy-arabino-hexose anhKdo 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranose LDmanHep/DDmanHep 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose anhMan-ol bDRibf derivative (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose 1-acetyl-2-methyl-2-imidazolino[5,4:3,2]-2,3-dideoxymannuronic acid 3-methyl-4-methylamino-4,6-dideoxy-D-gulose 5-amino-10-keto-3,5,9,11-tetradeoxy-D-glycero-D-galacto-undec-2-ulosonic acid 5-deoxy-5-methylsulfanyl xylofuranose amycolose, 3C-α-aminoethyl-2,6-dideoxy-ribo-hexopyranose, 3C-α-aminoethyl-digitoxose β-D-1-amino-1-deoxyribofuranose 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid bDGulpN1N, 1,2-diamino-1,2-dideoxygulose D-erythronic acid 1,4-lactone xylo-hexos-4-ulose derivative β-5-amino-3,5-dideoxy-D-galacto-octulosonic acid β-D-6-deoxy-4C-methyl-xylo-hexos-3-ulose 1-deoxy-amicetose 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose 2,3,6-trideoxy-3-amino-D-ribopyranose 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid 2,4-diamino-2,4-dideoxy-fucopyranose 2,6-diamino-2,3,4,6,7-pentadeoxy-α-D-ribo-heptose 2-amino-2,3-dideoxy-D-erythro-hex-2-enonic acid 1,5-lactone 2-hydroxy-4,6-dideoxy-b-L-lyxohexapyranose 2-thio-b-D-mannopyranose 3,4,4'-O-derivative of glucose 3,6-dideoxy-ribo-heptose 3-deoxy-D-manno-2-octulose 4,6-dideoxyglucose 4-azido-4,6-dideoxy-glucopyranoside 4-deoxy-ribitol 4C-hydroxymethyl-octitol 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid 5-amino-3,5-dideoxy-D-galacto-hept-2-ulosonic acid 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid 5-methylthioribose 6-amino-6-deoxygalactose 6-azaniumyl-6-deoxy-galactopyranose 6-deoxy-6-amino-galactopyranose 6dxylHexpN-4-gem-diol ??anhKdo? anhMan-ol1d bD4dthrHexp4enodialdose D-cymaral glucitol diacetal HexA-P HexpNA hydrate-form of bDribHexp-3-ulo L-glycero-7-deoxy-D-manno-heptose tricyclic uronic acid unassigned monosaccharide α-homonojirimycin 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose 1,5-dideoxy-ribitol 1-amino-1,4-deoxy-ribitol 1-amino-1,6-dideoxymannose, 1-aminorhamnose 1-azido-1-deoxy-glucopyranose 1-deoxy-tetritol 1-deoxymannojirimycin 1-deoxynojirimycin 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranosyl 2,4-diacetamido-2,4,6-trideoxyhexose 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) 2,4-diamino-2,4-dideoxygalactose 2,5-imino-2,5,6-trideoxy-D-gulo-heptitol 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid 2-amino-2,3-dideoxy-D-erythro-hex-2-enono 1,5-lactone 2-amino-2,3-dideoxy-ribo-hexose 2-amino-2,6-deoxy-xylo-5,6-en-hexose 2-amino-2,6-dideoxy-arabino-hex-4-ulose (hydrated) 2-amino-2,6-dideoxy-hex-4-ulose 2-amino-2,6-dideoxy-hexos-4-ulose 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) 2-aminoglucono 1,5-lactone 2-deoxy-2,3-dehydro-neuraminic acid 2-deoxy-xylo-hexose 2-octulosonic acid 3,6,8,10-tetradeoxydecose (aurantose) 3,6-dideoxy 4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-xylHex 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-α-xylohexopyranose 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-a-xylo-hexopyranoside 3,6-dideoxy-4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose 3,6-dideoxy-5,7-di-O-methyl-4-C-[(R)-1-hydroxyethyl)]-D-lyxo-D-allo-undecose 3,6-dideoxy-L-ribo-hexose 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexos-4-ulose (dehydrovancosamine) 3-deoxy-aldulosonic acid 3-deoxy-D-manno-heptulosonic acid 3-deoxy-L-glycerotetritol 3-deoxyheptulosonic acid 4,6-dideoxy-3-keto-α-D-erythro-hexopyranose 4,6-dideoxy-4-amino-hexopyranose 4,6anhKdo 4,7-anhydro-3-deoxy-D-manno-octonic acid 4-amino-6-deoxy-hexose 4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-3,6-deoxy-xylHex 4-C-(1-hydroxyethyl)-2,6-dideoxy-α-L-xylo-hexose 4-deoxy-threo-hex-4-enopyranosiduronoic acid 4-keto-3,6-dideoxy-threo-hexos-4-ulose 4-thiogalactosamine 5,6-dehydro-3-deoxy-manno-oct-2-ulopyranonose 5,7-diamino-5,7,9-trideoxy-non-2-ulosonic acid 5-amino-3,5-dideoxy-b-lyxo-nonulopyranosonic (rhodaminic) acid 5-amino-5-deoxy-D-ribofuranose 5a-carba-β-D-mannose 6-deoxy-4C-(altro-1,3,4,5-tetrahydroxyhexyl)-galactose 6-deoxy-5-C-methyl-β-D-lyxo-hexose 6-deoxy-D-arabino-heptos-4-ulose 6-deoxy-Hepp 6-deoxy-Hex 6-deoxyhomoDMDP 6-thiogalactose 6daraHexpN-4-gem-diol 6dlyxHexp-4-gem-diol 6dlyxHexpN-4-gem-diol 6xylHexpN-4-gem-diol 7-deoxy-L-glycero-alpha-D-manno-heptopyranose 8-amino-8-epi-pseudaminic acid 9-azido-9-deoxy-Neu5Ac 9-azido-9-deoxy-Neup5Ac aD6dlyxHexp-4-gem-diol anhMan b-2,4-anhydro-Pse5NAc7N C4-alkyl-3,6-dideoxy-Hex D-xylonic nitrile DMDP erythronic acid 1,4-lactone Glc or Gal (unclear) Glc, Man or Gal Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp GlcpNAc-oxidised glucose, galactose, mannose, xylose, fucose gulonic acid Hepp HexN homoDMDP Kdo-1,4-lactone L-4-amino-4-deoxy-xylonic acid, xLXyl4N-onic modified ??GalNA neuraminic alcohol O(6)-ethyl-2'-deoxyguanosine O(6)-methyl-2'-deoxyguanosine pentose < untitled 0 > < untitled 1 > < untitled 2 > unidentified tetritol unknown α-deoxyhexose sugar in pyranose form xDManaN1N α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose α-D-6-sulfoquinovopyranose α-D-xylofuranosuronic acid α-homomannojirimycin α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose β-D-1-amino-1-deoxyribopyranose β-D-1-amino-3-deoxy-erythropentofuranose β-D-1-deoxy-1-phospho(difluoro)methyl-mannopyranose β-D-1-deoxy-1-phosphomethyl-mannopyranose β-D-5-methylgalacturonic acid β-homomannojirimycin β-homonojirimycin | 29 21 15 9 8 6 5 5 5 4 4 4 4 4 4 4 3 3 3 3 3 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| Etg | di* | ol | 40 | 33 | hh22 | ethylene glycol |
| Etg | 40 | 33 |  [CH2](O)[CH2](O) oo 00 | |||
| Etg-al | di* | opn | 3 | 3 | oh12 | glycolaldehyde |
| Etg-al | 3 | 3 | [CH2](O)[CH]=O Ao 00 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| Gro | tri | ol | 1673 | 1308 | h2h212 | glycerol |
| ?-Gro D-Gro L-Gro S-Gro R-Gro | 1204 320 105 31 13 | 964 277 70 20 12 | [CH2](O)[CH](O)[CH2](O) ooo 040[CH2](O)[C@@H](O)[CH2](O) ooo 020[CH2](O)[C@H](O)[CH2](O) ooo 010[CH2](O)[C@@H](O)[CH2](O) ooo 010[CH2](O)[C@@H](O)[CH2](O) ooo 020 | |||
| Gro-al | tri | opn | 31 | 31 | o2h112 | glyceraldehyde |
| ?-Gro-al D-Gro-al L-Gro-al | 28 2 1 | 28 2 1 | [CH2](O)[CH](O)[CH]=O Aoo 040[CH2](O)[C@@H](O)[CH]=O Aoo 020[CH2](O)[C@H](O)[CH]=O Aoo 010 | |||
| GroN | tri | ol | 57 | 52 | h2h_2*N212 | 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. |
| ?-GroN D-GroN L-GroN | 51 5 1 | 46 5 1 | [CH2](O)[CH](N)[CH2](O) ono 040[CH2](O)[C@@H](N)[CH2](O) ono 020[CH2](O)[C@H](N)[CH2](O) ono 010 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 1,3dgroTet-ol | tet | ol | 0 | 0 | m2dh3122 | 1,3-dideoxy-glycero-tetritol |
| no configuration variants are populated | dodo (acyclic) | |||||
| 1dEry-ol | tet | ol | 25 | 25 | m22h3112 | 1-deoxyerythritol |
| ?-1dEry-ol L-1dEry-ol D-1dEry-ol | 15 5 5 | 15 5 5 | 2 variants possible; use an icon → dooo 0440[CH2](O)[C@H](O)[C@H](O)[CH3] dooo 0110[CH2](O)[C@@H](O)[C@@H](O)[CH3] dooo 0220 | |||
| 1dEry3N-ol | tet | ol | 1 | 1 | m22h_3*N3112 | 3-amino-1,3-dideoxyerythritol |
| D-1dEry3N-ol | 1 | 1 | [CH2](O)[C@@H](N)[C@@H](O)[CH3] dono 0220 | |||
| 1dThre-ol | tet | ol | 2 | 2 | m12h3112 | 1-deoxythreitol |
| ?-1dThre-ol | 2 | 2 | 2 variants possible; use an icon → dooo 0340 | |||
| 1dThre3N-ol | tet | ol | 0 | 0 | m12h_3*N3112 | 3-amino-1,3-dideoxythreitol |
| no configuration variants are populated | dono (acyclic) | |||||
| 3dgroTet | tet | ald | 0 | 0 | o2dh1122 | 3-deoxy-glycero-tetrose |
| no configuration variants are populated | Aodo (acyclic), oodd (furanose) | |||||
| 3dgroTet-ol | tet | ol | 0 | 0 | h2dh2122 | 3-deoxy-glycero-tetritol |
| no configuration variants are populated | oodo (acyclic) | |||||
| 4dEry-ol | tet | ol | 6 | 6 | h22m2113 | 4-deoxyerythritol (alias for 1-deoxyerythritol ?) |
| L-4dEry-ol D-4dEry-ol | 5 1 | 5 1 | [CH3][C@H](O)[C@H](O)[CH2](O) dooo 0110[CH3][C@@H](O)[C@@H](O)[CH2](O) dooo 0220 | |||
| 4dThre-ol | tet | ol | 5 | 5 | h12m2113 | 4-deoxythreitol (alias for 1-deoxytreitol ?) |
| L-4dThre-ol | 5 | 5 | [CH3][C@H](O)[C@@H](O)[CH2](O) dooo 0210 | |||
| Eru | tet | ket | 0 | 0 | hO2h2012 | erythrulose |
| no configuration variants are populated | oxoo (acyclic) | |||||
| Ery | tet | ald | 1 | 1 | ?22h1112 | erythrose |
| ?-?-Ery? | 1 | 1 | 4 variants possible; use an icon → ?oo? x440 | |||
| Ery-ol | tet | ol | 189 | 189 | h22h2112 | erythritol |
| D-Ery-ol ?-Ery-ol L-Ery-ol | 125 36 28 | 125 36 28 | [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) oooo 02202 variants possible; use an icon → oooo 0440[CH2](O)[C@H](O)[C@H](O)[CH2](O) oooo 0110 | |||
| Ery-onic | tet | opn | 18 | 18 | A22h0112 | erythronic acid |
| D-Ery-onic L-Ery-onic ?-Ery-onic | 11 4 3 | 11 4 3 | [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O aooo 0220[CH2](O)[C@H](O)[C@H](O)[C](=O)O aooo 01102 variants possible; use an icon → aooo 0440 | |||
| EryN | tet | ald | 0 | 0 | ?22h_2*N1112 | 2-amino-2-deoxyerythrose |
| no configuration variants are populated | onoo (acyclic), onod (furanose) | |||||
| Tet | tet | sug | 0 | 0 | alias: tetrose | |
| no configuration variants are populated | ???? (acyclic), ???? (furanose) | |||||
| TET | tet* | sug | 1 | 1 | QQQQ | superclass: tetrose |
| TET | 1 | 1 | <ANY> xxxx | |||
| Thre | tet | ald | 0 | 0 | ?12h1112 | threose |
| no configuration variants are populated | Aooo (acyclic), oood (furanose) | |||||
| Thre-aric | tet | opn | 0 | 0 | A12A0110 | tartaric (threaric) acid |
| no configuration variants are populated | aooa (acyclic) | |||||
| Thre-ol | tet | ol | 39 | 39 | h12h2112 | threitol |
| D-Thre-ol ?-Thre-ol L-Thre-ol | 22 12 5 | 22 12 5 | [CH2](O)[C@@H](O)[C@H](O)[CH2](O) oooo 01202 variants possible; use an icon → oooo 0340[CH2](O)[C@H](O)[C@@H](O)[CH2](O) oooo 0210 | |||
| Thre-onic | tet | opn | 11 | 11 | A12h0112 | threonic acid |
| ?-Thre-onic L-Thre-onic D-Thre-onic | 5 4 2 | 5 4 2 | 2 variants possible; use an icon → aooo 0340[CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) aooo 0210[CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) aooo 0120 | |||
| ThreN | tet | ald | 0 | 0 | ?12h_2*N1112 | 2-amino-2-deoxythreose |
| no configuration variants are populated | onoo (acyclic), onod (furanose) | |||||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 1dAra | pen | ald | 13 | 13 | d122h21112 | 1-deoxy-arabinose |
| a-L-1dArap b-L-1dArap | 9 4 | 9 4 | [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 doood x2110[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 doood x2110 | |||
| 1dRib | pen | ald | 1 | 1 | d222h21112 | 1-deoxy-ribose |
| b-D-1dRibf | 1 | 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ooodo x2220 | |||
| 1dXyl | pen | ald | 6 | 6 | d212h21112 | 1-deoxy-xylose |
| b-D-1dXylp | 6 | 6 | [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood x2120 | |||
| 2dRib | pen | ald | 2 | 2 | ?d22h12112 | 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara) |
| b-D-2dRibf | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](O)1 ododo 10220 | |||
| 2dthrPen4N | pen | ald | 5 | 5 | ?d12h_4*N12112 | 4-amino-2,4-dideoxy-threo-pentose |
| a-L-2dthrPenp4N | 5 | 5 | N[C@H]1[CH2]O[C@@H](O)[CH2][C@@H]1O odond 20120 | |||
| 3deryPen | pen | ald | 9 | 9 | ?2d2h11212 | 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl) |
| b-D-3deryPenf | 9 | 9 | [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddo 12020 | |||
| 3dgroPen-ulosonic | pen | ket | 1 | 1 | A?d2h00212 | 3-deoxy-glycero-pent-2-ulosonic acid |
| ?-L-3dgroPen?-ulosonic | 1 | 1 | [CH2](O1)[C@H](O)[CH2][C](O)1[C](=O)O a?do? 0x010 | |||
| 3dthrPen | pen | ald | 7 | 7 | ?1d2h11212 | 3-deoxy-threo-pentose |
| b-D-3dthrPenp | 7 | 7 | [CH2](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oodod 11020 | |||
| Api | pen | ald | 295 | 282 | ?26h_3*CO11022 | apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose) |
| b-D-Apif ?-?-Apif a-L-Apif ?-?-Api? a-D-Apif a-L-Api? b-?-Apif b-D-Api? | 268 13 6 2 2 2 1 1 | 258 10 6 2 2 2 1 1 | [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ooodo 122002 variants possible; use an icon → ooodo x4400[CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ooodo 111002 variants possible; use an icon → ?oo?o x4400[CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1 ooodo 22200[CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 ?oo?o 111002 variants possible; use an icon → ooodo 34400[CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ?oo?o 12200 | |||
| Api-ol | pen | ol | 1 | 1 | h26h_3*CO21022 | apiol (3-C-(hydroxymethyl)-erythro-tetrol) |
| ?-Api-ol | 1 | 1 | 2 variants possible; use an icon → ooooo 04400 | |||
| Ara | pen | ald | 3519 | 1960 | ?122h11112 | arabinose |
| a-L-Arap a-D-Araf a-L-Araf b-D-Araf ?-L-Araf ?-D-Araf ?-?-Araf b-L-Araf b-L-Arap ?-?-Arap b-D-Arap ?-?-Ara? a-L-Ara? a-D-Arap ?-L-Arap ?-L-Ara? a-?-Araf a-?-Arap b-?-Arap ?-D-Ara? b-?-Araf ?-D-Arap b-L-Ara? a-D-Ara? b-?-Ara? a-?-Ara? | 1168 772 704 211 105 96 67 45 44 44 43 39 37 26 26 24 23 17 11 4 4 3 2 2 1 1 | 1078 144 432 83 55 45 32 32 40 19 37 23 24 21 16 23 12 17 11 4 3 3 1 2 1 1 | [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood 12110[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ooodo 21220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo 12110[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodo 11220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodo x2110[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ooodo x12202 variants possible; use an icon → ooodo x3440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo 22110[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood 221102 variants possible; use an icon → ooood x3440[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood 112204 variants possible; use an icon → ?oo?? x34402 variants possible; use an icon → ?oo?? 12110[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood 21220[CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood x21103 variants possible; use an icon → ?oo?? x21102 variants possible; use an icon → ooodo 434402 variants possible; use an icon → ooood 434402 variants possible; use an icon → ooood 334403 variants possible; use an icon → ?oo?? x12202 variants possible; use an icon → ooodo 33440[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood x12202 variants possible; use an icon → ?oo?? 221102 variants possible; use an icon → ?oo?? 212204 variants possible; use an icon → ?oo?? 334404 variants possible; use an icon → ?oo?? 43440 | |||
| Ara-ol | pen | ol | 104 | 100 | h122h21112 | arabinitol |
| D-Ara-ol ?-Ara-ol L-Ara-ol | 78 20 6 | 74 20 6 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) ooooo 012202 variants possible; use an icon → ooooo 03440[CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ooooo 02110 | |||
| Ara-onic | pen | opn | 1 | 1 | A122h01112 | arabinonic acid |
| D-Ara-onic | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](O)=O aoooo 01220 | |||
| Ara1N | pen | ald | 1 | 1 | ?122h_1*N11112 | 1-amino-1-deoxyarabinose |
| b-D-Araf1N | 1 | 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)1 noodo 11220 | |||
| Ara4N | pen | ald | 537 | 411 | ?122h_4*N11112 | 4-amino-4-deoxyarabinose |
| b-L-Arap4N ?-L-Arap4N ?-?-Arap4N a-L-Arap4N b-L-Ara?4N b-D-Ara?4N ?-L-Ara?4N ?-?-Ara?4N a-L-Ara?4N | 453 40 21 13 4 3 1 1 1 | 351 28 15 10 3 3 1 1 1 | [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooond 22110[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooond x21102 variants possible; use an icon → ooond x3440[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooond 12110[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon? 22110[CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ?oon? 11220[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ?oon? x21102 variants possible; use an icon → ?oon? x3440[CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon? 12110 | |||
| AraN3N4N | pen | ald | 4 | 4 | ?122h_2*N_3*N_4*N11112 | 2,3,4-triamino-2,3,4-trideoxyarabinose |
| b-L-ArapN3N4N | 4 | 4 | [CH2](O1)[C@H](N)[C@H](N)[C@@H](N)[C@@H](O)1 onnnd 22110 | |||
| eryPen-4-ulo | pen | ald | 0 | 0 | ?22Uh11102 | erythro-pentos-4-ulose (ald function at C1, keto at C4) |
| no configuration variants are populated | Aooxo (acyclic), oooxd (pyranose) | |||||
| Lyx | pen | ald | 23 | 15 | ?112h11112 | lyxose |
| a-D-Lyxp b-D-Lyxp a-L-Lyxp | 11 8 4 | 10 5 4 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooood 21120[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooood 11120[CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood 12210 | |||
| Lyx-ol | pen | ol | 8 | 8 | h112h21112 | lyxitol |
| D-Lyx-ol | 8 | 8 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooo 01120 | |||
| Pen | pen | sug | 0 | 0 | alias: pentose | |
| no configuration variants are populated | ????? (acyclic), ????? (pyranose), ????? (furanose) | |||||
| PEN | pen* | sug | 0 | 0 | QQQQQ | superclass: pentose |
| no configuration variants are populated | ||||||
| Rib | pen | ald | 416 | 352 | ?222h11112 | ribose |
| b-D-Ribf a-D-Ribf b-D-Ribp ?-D-Rib? a-?-Ribf b-?-Ribf b-?-Ribp ?-?-Ribf ?-D-Ribf | 290 64 44 5 5 4 2 1 1 | 235 61 42 5 5 4 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ooodo 12220[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodo 22220[CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ooood 122203 variants possible; use an icon → ?oo?? x22202 variants possible; use an icon → ooodo 444402 variants possible; use an icon → ooodo 344402 variants possible; use an icon → ooood 344402 variants possible; use an icon → ooodo x4440[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ooodo x2220 | |||
| Rib-ol | pen | ol | 431 | 364 | h222h21112 | ribitol |
| D-Rib-ol ?-Rib-ol | 282 149 | 240 127 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ooooo 022202 variants possible; use an icon → ooooo 04440 | |||
| RibA | pen | ald | 3 | 3 | ?222A11110 | riburonic acid |
| a-D-RibfA ?-D-RibfA | 2 1 | 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 oooda 22220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 oooda x2220 | |||
| Rul | pen | ket | 0 | 0 | h?22h20112 | erythro-pent-2-ulose (ribulose) |
| no configuration variants are populated | oxooo (acyclic), ooood (furanose) | |||||
| thrPen-4-ulo | pen | ald | 1 | 1 | ?12Uh11102 | threo-pentos-4-ulose (ald function at C1, keto at C4) |
| b-L-thrPenp-4-ulo | 1 | 1 | [CH2](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxd 22100 | |||
| Xul | pen | ket | 32 | 21 | h?12h20112 | threo-pent-2-ulose (xylulose) |
| b-D-Xulf a-D-Xulf b-L-Xulf ?-L-Xul? b-?-Xulf ?-D-Xulf a-L-Xul? ?-D-Xul? | 16 5 3 2 2 2 1 1 | 11 5 2 2 1 1 1 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O ooood 01120[CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O ooood 02120[CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O ooood 022102 variants possible; use an icon → o?oo? 0x2102 variants possible; use an icon → ooood 03340[CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O ooood 0x120[CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O o?oo? 012102 variants possible; use an icon → o?oo? 0x120 | |||
| Xyl | pen | ald | 4365 | 2540 | ?212h11112 | xylose |
| b-D-Xylp a-D-Xylp b-?-Xylp ?-D-Xylp b-L-Xylp ?-D-Xyl? b-D-Xyl? ?-?-Xylp b-?-Xyl? ?-?-Xyl? a-?-Xylp b-D-Xylf ?-L-Xylp a-D-Xylf b-L-Xyl? a-L-Xylp D-Xyla | 3179 656 146 127 73 52 42 32 18 12 9 6 4 3 3 2 1 | 2071 223 115 103 38 52 26 19 7 9 9 6 1 3 1 1 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooood 12120[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooood 221202 variants possible; use an icon → ooood 34340[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooood x2120[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooood 212103 variants possible; use an icon → ?oo?? x21202 variants possible; use an icon → ?oo?? 121202 variants possible; use an icon → ooood x43404 variants possible; use an icon → ?oo?? 343406 variants possible; use an icon → ?oo?? x43402 variants possible; use an icon → ooood 44340[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodo 12120[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ooood x1210[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodo 221202 variants possible; use an icon → ?oo?? 21210[CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooood 11210[CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O Aoooo x2120 | |||
| Xyl-ol | pen | ol | 8 | 8 | h212h21112 | xylitol |
| D-Xyl-ol ?-Xyl-ol | 7 1 | 7 1 | [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ooooo 021202 variants possible; use an icon → ooooo 04340 | |||
| Xyl5S | pen | ald | 3 | 3 | ?212h_5*S11112 | 5-thio-5-deoxyxylose |
| a-D-Xylf5S | 3 | 3 | [CH2](S)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodh 22120 | |||
| XylN | pen | ald | 3 | 3 | ?212h_2*N11112 | 2-amino-2-deoxyxylose |
| a-D-XylpN | 3 | 3 | [CH2](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onood 22120 | |||
| XylN-onic | pen | opn | 8 | 8 | A212h_2*N01112 | 2-amino-2-deoxy-xylonic acid |
| L-XylN-onic | 8 | 8 | N[C@@H]([C@@H]([C@H]([CH2]O)O)O)[C](O)=O anooo 01210 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 1,2,6daraHex | hex | ald | 0 | 0 | dd122m221113 | 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) |
| no configuration variants are populated | ddoodd (pyranose), ddodod (furanose) | |||||
| 1,4dxylHex | hex | ald | 30 | 30 | d21d2h211212 | 1,4-dideoxy-xylo-hexose |
| b-D-1,4dxylHexp ?-D-1,4dxylHexp | 26 4 | 26 4 | [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 dooddo x21020[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1 dooddo x21020 | |||
| 1,5anhGlc-ol | hex | ol | 2 | 2 | h2122h_1-5211112 | 1,5-anhydroglucitol (= 1dGlcp in pyranose form) |
| D-1,5anhGlc-ol | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 xoooxo 021220 | |||
| 1,5daraHex-ol | hex | ol | 1 | 1 | m122dh311122 | 1,5-dideoxy-arabinohexitol |
| L-1,5daraHex-ol | 1 | 1 | [CH2](O)[CH2][C@H](O)[C@H](O)[C@@H](O)[CH3] dooodo 021100 | |||
| 1,6anhGlc | hex | ald | 0 | 0 | ?2122h_1-6211112 | 1,6-anhydroglucose |
| no configuration variants are populated | xooodx (pyranose), xoodox (furanose) | |||||
| 1,6anhGlcN | hex | ald | 0 | 0 | ?2122h_1-6_2*N211112 | 2-amino-1,6-anhydro-2-deoxyglucose |
| no configuration variants are populated | xnoodx (pyranose), xnodox (furanose) | |||||
| 1,6dGul | hex | ald | 3 | 3 | d2212m211113 | 1,6-dideoxygulose |
| ?-D-1,6dGulp b-D-1,6dGulp | 2 1 | 2 1 | [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd x22120[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd 122120 | |||
| 1dAll | hex | ald | 24 | 24 | d2222h211112 | 1-deoxy-allose |
| b-D-1dAllp | 24 | 24 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 dooodo x22220 | |||
| 1dAll5NA | hex | ald | 2 | 2 | d2222A_5*N211110 | 5-amino-1,5-dideoxy-alluronic acid |
| b-D-1dAllf5NA | 2 | 2 | O[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O doodna x22220 | |||
| 1dAlt-ol | hex | ol | 5 | 5 | m1222h311112 | 1-deoxyaltritol |
| L-1dAlt-ol | 5 | 5 | [CH2](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH3] dooooo 021110 | |||
| 1dGal | hex | ald | 6 | 6 | d2112h211112 | 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle) |
| b-D-1dGalp a-D-1dGalp | 5 1 | 5 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 dooodo x21120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo x21120 | |||
| 1dGlc | hex | ald | 191 | 182 | d2122h211112 | 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle) |
| b-D-1dGlcp b-D-1dGlc? a-D-1dGlcp ?-?-1dGlc? ?-D-1dGlcp | 182 4 2 2 1 | 173 4 2 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 dooodo x212202 variants possible; use an icon → doo??o x21220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 dooodo x212204 variants possible; use an icon → doo??o x43440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 dooodo x21220 | |||
| 1dOli | hex | ald | 29 | 29 | dd122m221113 | 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) |
| b-D-1dOlip | 29 | 29 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 ddoodd x01220 | |||
| 1dRha | hex | ald | 2 | 2 | d1122m211113 | 1,6-dideoxymannose (1-deoxyrhamnose) |
| a-L-1dRhap | 2 | 2 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd x22110 | |||
| 2,5anhMan | hex | ald | 31 | 31 | A1122h_2-5111112 | 2,5-anhydromannose |
| D-2,5anhMana ?-D-2,5anhMan? ?-?-2,5anhMan? ?-2,5anhMana | 16 10 4 1 | 16 10 4 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O Axooxo 0112202 variants possible; use an icon → ?xo?xo x112204 variants possible; use an icon → ?xo?xo x334402 variants possible; use an icon → Axooxo 033440 | |||
| 2,5anhMan-ol | hex | ol | 28 | 28 | h1122h_2-5211112 | 2,5-anhydromannitol |
| D-2,5anhMan-ol ?-2,5anhMan-ol L-2,5anhMan-ol | 24 3 1 | 24 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) oxooxo 0112202 variants possible; use an icon → oxooxo 033440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) oxooxo 022110 | |||
| 2,5anhTal | hex | ald | 13 | 13 | A1112h_2-5111112 | 2,5-anhydrotalose |
| D-2,5anhTala ?-2,5anhTala | 11 2 | 11 2 | [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O Axooxo 0111202 variants possible; use an icon → Axooxo 033340 | |||
| 2,5anhTal-ol | hex | ol | 4 | 4 | h1112h_2-5211112 | 2,5-anhydrotalitol |
| D-2,5anhTal-ol | 4 | 4 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H]1[CH2](O) oxooxo 012220 | |||
| 2,6daraHex | hex | ald | 0 | 0 | ?d122m121113 | 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose |
| no configuration variants are populated | Adoood (acyclic), odoodd (pyranose), ododod (furanose) | |||||
| 2,6daraHex3N | hex | ald | 0 | 0 | ?12d2m_3*N121113 | 3-amino-2,3,6-trideoxy-arabino-hexose |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| 2,6daraHex4N | hex | ald | 0 | 0 | ?d122m_4*N121113 | 4-amino-2,4,6-trideoxy-arabino-hexose |
| no configuration variants are populated | Adonod (acyclic), odondd (pyranose) | |||||
| 2,6dlyxHex | hex | ald | 51 | 46 | ?d112m121113 | 2,6-dideoxy-lyxo-hexose (2d-Fuc = 2d6d-Tal), D-form: oliose, 3OMe-derivative = diginose |
| b-D-2,6dlyxHexp a-L-2,6dlyxHexp | 29 22 | 29 17 | [CH3][C@@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 101120[CH3][C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd 102210 | |||
| 2,6dlyxHex3N | hex | ald | 0 | 0 | ?11d2m_3*N121113 | 3-amino-2,3,6-trideoxy-lyxo-hexose |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| 2,6dxylHex | hex | ald | 0 | 0 | ?d212m121113 | 2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido) |
| no configuration variants are populated | Adoood (acyclic), odoodd (pyranose), ododod (furanose) | |||||
| 2daraHex | hex | ald | 1 | 1 | ?d122h121112 | 2-deoxy-arabino-hexose (2d-Glc, 2d-Man) |
| b-D-2daraHexp | 1 | 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodo 101220 | |||
| 2daraHexA | hex | ald | 8 | 8 | ?d122A121110 | 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid) |
| b-D-2daraHexpA ?-D-2daraHex?A | 7 1 | 7 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odooda 1012203 variants possible; use an icon → ?do??a x01220 | |||
| 3,6anhGal | hex | ald | 23 | 13 | ?2112h_3-6111112 | 3,6-anhydro-galactose |
| a-L-3,6anhGalp b-D-3,6anhGalp ?-L-3,6anhGalp | 20 2 1 | 10 2 1 | O[C@H]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O ooxodx 112210O[C@H]1[C@@H]([C@@H]2[C@H]([C@@H]([CH2]O2)O1)O)O ooxodx 121120O[CH]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O ooxodx x12210 | |||
| 3,6dthrHex-4-ulo | hex | ald | 2 | 2 | ?1dU2m112013 | 3,6-dideoxy-threo-hexos-4-ulose |
| a-D-3,6dthrHexp-4-ulo | 2 | 2 | [CH3][C@@H](O1)[C](=O)[CH2][C@H](O)[C@@H](O)1 oodxdd 210020 | |||
| 3dlyxHex | hex | ald | 1 | 1 | ?1d12h112112 | 3-deoxy-lyxo-hexose |
| a-D-3dlyxHexp | 1 | 1 | [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@H](O)[C@@H](O)1 oododo 110120 | |||
| 3dthrHex-ulosonic | hex | ket | 1 | 1 | A?d12h002112 | 3-deoxy-threo-hex-2-ulosonic acid |
| b-D-3dthrHex?-ulosonic | 1 | 1 | 2 variants possible; use an icon → a?do?? 010120 | |||
| 3dxylHex | hex | ald | 2 | 2 | ?2d12h112112 | 3-deoxy-xylo-hexose |
| a-D-3dxylHexp | 2 | 2 | [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 oododo 220120 | |||
| 4,6daraHexN | hex | ald | 0 | 0 | ?12d2m_2*N111213 | 2-amino-2,4,6-trideoxy-arabino-hexose |
| no configuration variants are populated | Anodod (acyclic), onoddd (pyranose) | |||||
| 4,6dlyxHex | hex | ald | 1 | 1 | ?11d2m111213 | 4,6-dideoxy-lyxo-hexose |
| a-L-4,6dlyxHexp | 1 | 1 | [CH3][C@H](O1)[CH2][C@@H](O)[C@@H](O)[C@H](O)1 oooddd 122010 | |||
| 4,6dxylHex | hex | ald | 4 | 4 | ?21d2m111213 | 4,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose) |
| b-D-4,6dxylHexp a-D-4,6dxylHexp | 3 1 | 3 1 | [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 oooddd 121020[CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 oooddd 221020 | |||
| 4,6dxylHex3N | hex | ald | 5 | 5 | ?21d2m_3*N111213 | 3-amino-3,4,6-trideoxy-xylo-hexose |
| b-D-4,6dxylHexp3N ?-D-4,6dxylHex?3N | 4 1 | 4 1 | [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[C@H](O)1 oonddd 121020[CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[CH](O)1 ?ond?d x21020 | |||
| 4daraHex | hex | ald | 16 | 10 | ?12d2h111212 | 4-deoxy-arabino-hexose |
| b-D-4daraHexp a-D-4daraHexp | 14 2 | 9 2 | [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@H](O)1 oooddo 112020[CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1 oooddo 212020 | |||
| 4deryHex4en | hex | ald | 1 | 1 | ?22eEh111102 | 4-deoxy-erythro-hex-4-enose |
| a-L-4deryHexp4en | 1 | 1 | [CH2](O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 oooDDo 111000 | |||
| 4deryHex4enA | hex | ald | 12 | 12 | ?22eEA111100 | 4-deoxy-erythro-hex-4-enuronic acid |
| a-L-4deryHexp4enA a-?-4deryHexp4enA | 7 5 | 7 5 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 oooDDa 1110002 variants possible; use an icon → oooDDa 444000 | |||
| 4deryHex4enNA | hex | ald | 5 | 5 | ?22eEA_2*N111100 | 2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid |
| a-L-4deryHexp4enNA a-L-4deryHex?4enNA | 3 2 | 3 2 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 onoDDa 111000[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 ?noD?a 111000 | |||
| 4dlyxHex | hex | ald | 2 | 2 | ?11d2h111212 | 4-deoxy-lyxo-hexose |
| b-D-4dlyxHexp | 2 | 2 | [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)[C@H](O)1 oooddo 111020 | |||
| 4dthrHex4en | hex | ald | 4 | 4 | ?12eEh111102 | 4-deoxy-threo-hex-4-enose |
| a-L-4dthrHexp4en b-D-4dthrHexp4en | 2 2 | 2 2 | [CH2](O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 oooDDo 121000[CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDo 112000 | |||
| 4dthrHex4enA | hex | ald | 91 | 89 | ?12eEA111100 | 4-deoxy-threo-hex-4-enuronic acid |
| b-L-4dthrHexp4enA a-D-4dthrHexp4enA a-L-4dthrHexp4enA b-L-4dthrHex?4enA ?-?-4dthrHex?4enA b-D-4dthrHex?4enA b-D-4dthrHexp4enA a-D-4dthrHex?4enA | 44 18 14 11 1 1 1 1 | 44 17 13 11 1 1 1 1 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 oooDDa 221000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 oooDDa 212000[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 oooDDa 121000[C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 ?ooD?a 2210002 variants possible; use an icon → ?ooD?a x34000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 ?ooD?a 112000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 oooDDa 112000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 ?ooD?a 212000 | |||
| 4dthrHex4enNA | hex | ald | 18 | 18 | ?12eEA_2*N111100 | 2-amino-2,4-dideoxy-threo-hex-4-enuronic acid |
| b-L-4dthrHexp4enNA a-D-4dthrHexp4enNA b-D-4dthrHexp4enNA b-D-4dthrHex?4enNA ?-?-4dthrHexp4enNA | 11 3 2 1 1 | 11 3 2 1 1 | [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[C@@H](O)1 onoDDa 221000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1 onoDDa 212000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 onoDDa 112000[C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 ?noD?a 1120002 variants possible; use an icon → onoDDa x34000 | |||
| 4dxylHex | hex | ald | 5 | 5 | ?21d2h111212 | 4-deoxy-xylo-hexose |
| a-D-4dxylHexp b-D-4dxylHexp | 4 1 | 4 1 | [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 oooddo 221020[CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 oooddo 121020 | |||
| 6dAll | hex | ald | 38 | 38 | ?2222m111113 | 6-deoxyallose |
| b-D-6dAllp a-D-6dAllp | 33 5 | 33 5 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd 122220[CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd 222220 | |||
| 6dAll1N | hex | ald | 1 | 1 | ?2222m_1*N111113 | 1-amino-6-deoxyallose |
| b-L-6dAllp1N | 1 | 1 | [CH3][C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](N)1 nooodd 211110 | |||
| 6dAllN | hex | ald | 0 | 0 | ?2222m_2*N111113 | 2-amino-2,6-dideoxyallose |
| no configuration variants are populated | Anoood (acyclic), onoodd (pyranose), onodod (furanose) | |||||
| 6dAlt | hex | ald | 79 | 57 | ?1222m111113 | 6-deoxyaltrose |
| b-D-6dAltp b-L-6dAltf b-L-6dAltp a-L-6dAltf ?-L-6dAltf a-L-6dAltp ?-L-6dAlt? ?-L-6dAltp b-L-6dAlt? | 32 17 16 7 2 2 1 1 1 | 32 8 6 6 2 2 1 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd 112220[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod 221110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd 221110[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod 121110[CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodod x21110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd 1211103 variants possible; use an icon → ?oo??d x21110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd x211102 variants possible; use an icon → ?oo??d 221110 | |||
| 6dAltN | hex | ald | 5 | 5 | ?1222m_2*N111113 | 2-amino-2,6-dideoxyaltrose |
| a-L-6dAltpN b-L-6dAltpN | 4 1 | 4 1 | [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd 121110[CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd 221110 | |||
| 6dAltN4N | hex | ald | 9 | 9 | ?1222m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxyaltrose |
| a-D-6dAltpN4N b-L-6dAltpN4N b-L-6dAlt?N4N ?-L-6dAltpN4N | 4 3 1 1 | 4 3 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd 212220[CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd 221110[CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d 221110[CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd x21110 | |||
| 6daraHex-4-ulo | hex | ald | 2 | 2 | ?12U2m111013 | 6-deoxy-arabino-hexos-4-ulose |
| ?-L-6daraHexp-4-ulo b-L-6daraHexp-4-ulo | 1 1 | 1 1 | [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 oooxdd x21010[CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxdd 221010 | |||
| 6daraHexN-4-ulo | hex | ald | 2 | 2 | ?12U2m_2*N111013 | 2-amino-2,6-dideoxy-arabino-hexos-4-ulose |
| b-L-6daraHexpN-4-ulo | 2 | 2 | [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 onoxdd 221010 | |||
| 6dGul | hex | ald | 18 | 16 | ?2212m111113 | 6-deoxygulose |
| b-D-6dGulp ?-?-6dGulp b-D-6dGul? ?-D-6dGulp a-D-6dGulp | 9 3 3 2 1 | 8 2 3 2 1 | [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd 1221202 variants possible; use an icon → oooodd x443402 variants possible; use an icon → ?oo??d 122120[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd x22120[CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd 222120 | |||
| 6dGulN | hex | ald | 0 | 0 | ?2212m_2*N111113 | 2-amino-2,6-dideoxygulose |
| no configuration variants are populated | Anoood (acyclic), onoodd (pyranose), onodod (furanose) | |||||
| 6dIdo | hex | ald | 0 | 0 | ?1212m111113 | 6-deoxyidose |
| no configuration variants are populated | Aooood (acyclic), oooodd (pyranose), ooodod (furanose) | |||||
| 6dIdoN | hex | ald | 0 | 0 | ?1212m_2*N111113 | 2-amino-2,6-dideoxyidose |
| no configuration variants are populated | Anoood (acyclic), onoodd (pyranose), onodod (furanose) | |||||
| 6dlyxHex-4-ulo | hex | ald | 5 | 5 | ?11U2m111013 | 6-deoxy-lyxo-hexos-4-ulose |
| a-D-6dlyxHexp-4-ulo b-L-6dlyxHexp-4-ulo a-L-6dlyxHexp-4-ulo | 3 1 1 | 3 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1 oooxdd 211020[CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooxdd 222010[CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@H](O)1 oooxdd 122010 | |||
| 6dlyxHexN-4-ulo | hex | ald | 1 | 1 | ?11U2m_2*N111013 | 2-amino-2,6-dideoxy-lyxo-hexos-4-ulose |
| b-L-6dlyxHexpN-4-ulo | 1 | 1 | [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoxdd 222010 | |||
| 6dribHex-3-ulo | hex | ald | 11 | 11 | ?2U22m110113 | 6-deoxy-ribo-hexos-3-ulose |
| a-D-6dribHexp-3-ulo b-L-6dribHexp-3-ulo | 6 5 | 6 5 | [CH3][C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@@H](O)1 ooxodd 220220[CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1 ooxodd 210110 | |||
| 6dTal | hex | ald | 428 | 331 | ?1112m111113 | 6-deoxytalose |
| a-L-6dTalp a-D-6dTalp b-L-6dTalp ?-L-6dTal? a-?-6dTalp a-L-6dTal? b-D-6dTalp ?-L-6dTalp b-?-6dTalp ?-?-6dTalp a-?-6dTal? | 318 50 14 13 10 7 6 4 3 2 1 | 246 37 12 13 7 7 5 4 1 2 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd 122210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd 211120[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd 2222103 variants possible; use an icon → ?oo??d x222102 variants possible; use an icon → oooodd 4333402 variants possible; use an icon → ?oo??d 122210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd 111120[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd x222102 variants possible; use an icon → oooodd 3333402 variants possible; use an icon → oooodd x333404 variants possible; use an icon → ?oo??d 433340 | |||
| 6dTal-ol | hex | ol | 4 | 4 | h1112m211113 | 6-deoxytalitol |
| ?-6dTal-ol | 4 | 4 | 2 variants possible; use an icon → oooood 034440 | |||
| 6dTal3N | hex | ald | 0 | 0 | ?1112m_3*N111113 | 3-amino-3,6-dideoxytalose |
| no configuration variants are populated | Aonood (acyclic), oonodd (pyranose), oondod (furanose) | |||||
| 6dTalN | hex | ald | 18 | 18 | ?1112m_2*N111113 | 2-amino-2,6-dideoxytalose (pneumosamine if D) |
| a-L-6dTalpN a-L-6dTal?N b-L-6dTalpN | 14 2 2 | 14 2 2 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodd 1222102 variants possible; use an icon → ?no??d 122210[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd 222210 | |||
| 6dxylHex-3-ulo | hex | ald | 2 | 2 | ?2U12m110113 | 6-deoxy-xylo-hexos-3-ulose |
| a-D-6dxylHexp-3-ulo | 2 | 2 | [CH3][C@@H](O1)[C@H](O)[C](=O)[C@@H](O)[C@@H](O)1 ooxodd 220120 | |||
| 6dxylHex-4-ulo | hex | ald | 4 | 4 | ?21U2m111013 | 6-deoxy-xylo-hexos-4-ulose |
| a-D-6dxylHexp-4-ulo ?-D-6dxylHexp-4-ulo b-D-6dxylHexp-4-ulo | 2 1 1 | 2 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 oooxdd 221020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 oooxdd x21020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1 oooxdd 121020 | |||
| 6dxylHexN-4-ulo | hex | ald | 32 | 32 | ?21U2m_2*N111013 | 2-amino-2,6-dideoxy-xylo-hexos-4-ulose |
| a-D-6dxylHexpN-4-ulo b-D-6dxylHexpN-4-ulo ?-D-6dxylHexpN-4-ulo a-L-6dxylHexpN-4-ulo | 16 14 1 1 | 16 14 1 1 | [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 onoxdd 221020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1 onoxdd 121020[CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1 onoxdd x21020[CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1 onoxdd 112010 | |||
| Abe | hex* | ald | 171 | 150 | ?2d12m112113 | 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul |
| a-Abep a-Abe? ?-Abep ?-Abe? | 164 3 3 1 | 143 3 3 1 | [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 oododd 2201202 variants possible; use an icon → ?od??d 220120[CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd x201202 variants possible; use an icon → ?od??d x20120 | |||
| AceA | hex* | ald | 9 | 9 | ?161m_3*CO/2=O110130 | 3C-carboxy-5-deoxy-L-xylofuranose (aceric acid) |
| b-AcefA ?-AcefA | 6 3 | 6 3 | [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[C@@H](O)1 ooodda 212100[CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[CH](O)1 ooodda x12100 | |||
| Aco3N | hex* | ald | 0 | 0 | ?d121m_3*N121113 | 3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine) |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| Aculose | hex | ket | 4 | 4 | ?eEU2m111013 | 2,3,6-trideoxy-glycero-hex-2-enos-4-ulose |
| a-L-Aculosep | 4 | 4 | [CH3][C@H](O1)[C](=O)/[CH]=[CH][C@H](O)1 oDDxdd 200020 | |||
| All | hex | ald | 17 | 16 | ?2222h111112 | allose |
| b-D-Allp a-L-Allp a-D-Allp b-?-Allp | 12 2 2 1 | 12 1 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo 122220[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo 111110[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo 2222202 variants possible; use an icon → oooodo 344440 | |||
| All-ol | hex | ol | 0 | 0 | h2222h211112 | allitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| All1N5NA | hex | ald | 36 | 36 | ?2222A_1*N_5*N111110 | 1,5-diamino-1,5-deoxy-alluronic acid |
| b-D-Allf1N5NA | 36 | 36 | N[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O noodna 122220 | |||
| All3N | hex | ald | 0 | 0 | ?2222h_3*N111112 | 3-amino-3-deoxyallose |
| no configuration variants are populated | Aonooo (acyclic), oonodo (pyranose), oondoo (furanose) | |||||
| All5NA | hex | ald | 0 | 0 | ?2222A_5*N111110 | 5-amino-5-deoxy-alluronic acid |
| no configuration variants are populated | Aooona (acyclic), ooodna (furanose) | |||||
| AllA | hex | ald | 0 | 0 | ?2222A111110 | alluronic acid |
| no configuration variants are populated | Aooooa (acyclic), ooooda (pyranose), ooodoa (furanose) | |||||
| AllN | hex | ald | 9 | 7 | ?2222h_2*N111112 | 2-amino-2-deoxyallose |
| a-D-AllpN b-D-AllpN | 5 4 | 5 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodo 222220[CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodo 122220 | |||
| AllN3N | hex | ald | 0 | 0 | ?2222h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyallose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| Alt | hex | ald | 45 | 45 | ?1222h111112 | altrose |
| b-D-Altp b-L-Altp a-L-Altf b-D-Altf a-L-Altp b-?-Altp | 38 2 2 1 1 1 | 38 2 2 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo 112220[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo 221110[CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo 121110[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooodoo 112220[CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo 1211102 variants possible; use an icon → oooodo 334440 | |||
| Alt-ol | hex | ol | 0 | 0 | h1222h211112 | altritol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| AltA | hex | ald | 26 | 26 | ?1222A111110 | altruronic acid |
| b-D-AltpA a-L-AltpA | 20 6 | 20 6 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooda 112220[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 121110 | |||
| AltN | hex | ald | 0 | 0 | ?1222h_2*N111112 | 2-amino-2-deoxyaltrose |
| no configuration variants are populated | Anoooo (acyclic), onoodo (pyranose), onodoo (furanose) | |||||
| AltN3N | hex | ald | 0 | 0 | ?1222h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyaltrose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| AltNA | hex | ald | 26 | 19 | ?1222A_2*N111110 | 2-amino-2-deoxyaltruronic acid |
| a-L-AltpNA b-L-AltpNA ?-L-AltpNA | 24 1 1 | 17 1 1 | [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda 121110[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda 221110[C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda x21110 | |||
| Ami | hex | ald | 10 | 9 | ?dd22m122113 | 2,3,6-trideoxy-erythro-hexose (amicetose, default: D) |
| a-L-Amip b-D-Amip | 7 3 | 6 3 | [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1 oddodd 100110[CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd 100220 | |||
| araHex-3-ulo | hex | ald | 0 | 0 | ?1U22h110112 | arabino-hexos-3-ulose |
| no configuration variants are populated | Aoxooo (acyclic), ooxodo (pyranose), ooxdoo (furanose) | |||||
| Asc | hex* | ald | 16 | 15 | ?2d11m112113 | 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt |
| a-Ascp a-Asc? ?-Asc? a-Ascf ?-Ascp | 10 3 1 1 1 | 9 3 1 1 1 | [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 oododd 1201102 variants possible; use an icon → ?od??d 1201102 variants possible; use an icon → ?od??d x20110[CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod 120110[CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 oododd x20110 | |||
| Boi | hex | ald | 12 | 12 | ?d212m121113 | 2,6-dideoxy-xylo-hexose (boivinose, 2d6d-Gul = 2d6d-Ido), 3OMe-derivative = sarmentose |
| b-D-Boip a-L-Boip | 9 3 | 9 3 | [CH3][C@@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd 102120[CH3][C@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 101210 | |||
| CineruloseA | hex* | ket | 3 | 3 | ?ddU1m122013 | 2,3,6-trideoxy-L-glycero-hexos-4-ulose |
| ?-CineruloseAp a-CineruloseAp | 2 1 | 2 1 | [CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1 oddodd x00010[CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1 oddodd 100010 | |||
| CineruloseB | hex* | ket | 8 | 8 | ?2dU1m112013 | 3,6-dideoxy-L-threo-hexos-4-ulose |
| a-CineruloseBp ?-CineruloseBp | 6 2 | 6 2 | [CH3][C@H](O1)[C](=O)[CH2][C@@H](O)[C@H](O)1 oododd 120010[CH3][C@H](O1)[C](=O)[CH2][CH](O)[C@H](O)1 oododd x20010 | |||
| Col | hex* | ald | 150 | 96 | ?1d21m112113 | 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul |
| a-Colp a-Col? ?-Colp b-Colp | 138 10 1 1 | 91 10 1 1 | [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oododd 1102102 variants possible; use an icon → ?od??d 110210[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd x10210[CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd 210210 | |||
| Dau3N | hex* | ald | 3 | 3 | ?22d1m_3*N121113 | 3-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine) |
| a-Daup3N | 3 | 3 | [CH3][C@H](O1)[C@@H](O)[C@@H](N)[CH2][C@H](O)1 odnodd 102210 | |||
| Dig | hex | ald | 774 | 353 | ?d222m121113 | 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose |
| b-D-Digp b-?-Digp a-L-Digp a-?-Digp b-L-Digp D-Diga ?-D-Dig? | 598 77 46 31 15 5 2 | 298 37 32 16 14 3 2 | [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd 1022202 variants possible; use an icon → odoodd 304440[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 1011102 variants possible; use an icon → odoodd 404440[CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd 201110[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O Adoood x022203 variants possible; use an icon → ?do??d x02220 | |||
| Dig3N | hex | ald | 0 | 0 | ?d222m_3*N121113 | 3-amino-2,3,6-trideoxy-ribo-hexose (ristosamine) |
| no configuration variants are populated | Adnood (acyclic), odnodd (pyranose), odndod (furanose) | |||||
| Dig4N | hex | ald | 5 | 5 | ?d222m_4*N121113 | 4-amino-2,4,6-trideoxy-ribo-hexose |
| b-D-Dig?4N | 5 | 5 | [CH3][C@@H](O1)[C@@H](N)[C@@H](O)[CH2][C@H](O)1 ?don?d 102220 | |||
| Fru | hex | ket | 601 | 387 | h?122h201112 | fructose (arabino-hex-2-ulose) |
| b-D-Fruf a-D-Fruf b-D-Frup ?-D-Fru? ?-D-Fruf b-?-Fruf ?-D-Frup | 551 25 9 9 5 1 1 | 354 24 9 9 5 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodo 011220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) oooodo 021220[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooood 0112203 variants possible; use an icon → o?oo?? 0x1220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooodo 0x12202 variants possible; use an icon → oooodo 033440[CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) oooood 0x1220 | |||
| Fuc | hex | ald | 2576 | 2024 | ?2112m111113 | 6-deoxygalactose (fucose) |
| a-L-Fucp b-D-Fucp a-D-Fucp a-?-Fucp b-L-Fucp ?-L-Fucp a-?-Fuc? a-D-Fucf ?-L-Fuc? a-L-Fuc? ?-?-Fucp ?-?-Fuc? b-D-Fucf ?-D-Fuc? ?-D-Fucp b-L-Fuc? b-?-Fucp a-D-Fuc? b-?-Fucf | 1616 428 157 74 70 53 44 32 25 22 19 17 5 4 4 2 2 1 1 | 1191 419 131 59 57 43 40 26 25 18 19 15 5 4 4 2 2 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd 112210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd 121120[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd 2211202 variants possible; use an icon → oooodd 443340[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd 212210[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodd x122104 variants possible; use an icon → ?oo??d 443340[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodod 2211203 variants possible; use an icon → ?oo??d x122102 variants possible; use an icon → ?oo??d 1122102 variants possible; use an icon → oooodd x433404 variants possible; use an icon → ?oo??d x43340[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodod 1211202 variants possible; use an icon → ?oo??d x21120[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd x211202 variants possible; use an icon → ?oo??d 2122102 variants possible; use an icon → oooodd 3433402 variants possible; use an icon → ?oo??d 2211202 variants possible; use an icon → ooodod 343340 | |||
| Fuc-ol | hex | ol | 4 | 4 | h2112m211113 | 6-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol) |
| L-Fuc-ol D-Fuc-ol | 3 1 | 3 1 | [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) oooood 012210[CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) oooood 021120 | |||
| Fuc1N-ol | hex | ol | 2 | 2 | h2112m_1*N211113 | 1-amino-1,6-dideoxy-D-galactitol |
| ?-Fuc1N-ol | 2 | 2 | 2 variants possible; use an icon → nooood x43340 | |||
| Fuc3N | hex | ald | 210 | 182 | ?2112m_3*N111113 | 3-amino-3,6-dideoxygalactose |
| a-D-Fucp3N b-D-Fucp3N ?-?-Fucp3N a-?-Fucp3N a-L-Fucp3N ?-D-Fucp3N b-L-Fucp3N ?-D-Fuc?3N | 130 61 5 5 4 2 2 1 | 105 60 4 4 4 2 2 1 | [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodd 221120[CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonodd 1211202 variants possible; use an icon → oonodd x433402 variants possible; use an icon → oonodd 443340[CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd 112210[CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 oonodd x21120[CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd 2122103 variants possible; use an icon → ?on??d x21120 | |||
| Fuc4N | hex | ald | 76 | 73 | ?2112m_4*N111113 | 4-amino-4,6-dideoxygalactose (thomosamine if D) |
| a-D-Fucp4N a-L-Fucp4N a-D-Fuc?4N b-D-Fucp4N b-?-Fucp4N ?-D-Fucp4N | 62 5 3 3 2 1 | 59 5 3 3 2 1 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd 221120[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 ooondd 112210[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d 221120[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd 1211202 variants possible; use an icon → ooondd 343340[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd x21120 | |||
| FucN | hex | ald | 689 | 563 | ?2112m_2*N111113 | 2-amino-2,6-dideoxygalactose |
| a-L-FucpN a-D-FucpN b-D-FucpN b-L-FucpN ?-L-FucpN ?-D-Fuc?N a-D-Fuc?N b-L-FucfN ?-D-FucpN ?-L-Fuc?N a-L-FucfN b-D-FucfN a-?-FucpN b-D-Fuc?N ?-?-FucpN | 426 131 92 10 6 5 4 4 4 2 1 1 1 1 1 | 360 127 92 8 6 5 4 4 4 2 1 1 1 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd 112210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd 221120[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd 121120[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd 212210[CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 onoodd x122103 variants possible; use an icon → ?no??d x211202 variants possible; use an icon → ?no??d 221120[CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 onodod 212210[CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd x211203 variants possible; use an icon → ?no??d x12210[CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 onodod 112210[CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodod 1211202 variants possible; use an icon → onoodd 4433402 variants possible; use an icon → ?no??d 1211202 variants possible; use an icon → onoodd x43340 | |||
| FucN-ol | hex | ol | 14 | 14 | h2112m_2*N211113 | 2-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively) |
| D-FucN-ol L-FucN-ol ?-FucN-ol | 8 5 1 | 8 5 1 | [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) onoood 021120[CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O) onoood 0122102 variants possible; use an icon → onoood 034430 | |||
| FucN4N | hex | ald | 227 | 194 | ?2112m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxygalactose |
| b-D-FucpN4N a-D-FucpN4N b-L-FucpN4N a-L-FucpN4N a-?-Fuc?N4N a-D-Fuc?N4N | 112 103 7 3 1 1 | 95 97 7 3 1 1 | [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd 121120[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd 221120[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 onondd 212210[CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 onondd 1122102 variants possible; use an icon → ?non?d 443340[CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d 221120 | |||
| Fucl | hex | ket | 0 | 0 | h?112m201113 | 6-deoxy-tagatose (fucolose when L) |
| no configuration variants are populated | oxoood (acyclic), oooodd (furanose) | |||||
| Gal | hex | ald | 17456 | 9308 | ?2112h111112 | galactose |
| b-D-Galp a-D-Galp b-D-Galf ?-D-Galp a-D-Galf ?-?-Galp b-D-Gal? ?-D-Gal? b-?-Galp b-?-Galf a-D-Gal? a-?-Galp ?-?-Gal? ?-D-Galf b-?-Gal? a-?-Gal? ?-?-Galf a-L-Galp a-?-Galf ?-L-Galp | 8065 5670 2000 452 183 132 131 131 120 109 107 95 67 55 41 33 29 18 10 8 | 5381 3790 1055 227 144 48 98 126 77 53 52 56 42 42 21 10 18 14 8 5 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo 221120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo x21120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo 2211202 variants possible; use an icon → oooodo x433402 variants possible; use an icon → ?oo??o 1211203 variants possible; use an icon → ?oo??o x211202 variants possible; use an icon → oooodo 3433402 variants possible; use an icon → ooodoo 3433402 variants possible; use an icon → ?oo??o 2211202 variants possible; use an icon → oooodo 4433406 variants possible; use an icon → ?oo??o x43340[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ooodoo x211204 variants possible; use an icon → ?oo??o 3433404 variants possible; use an icon → ?oo??o 4433402 variants possible; use an icon → ooodoo x43340[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo 1122102 variants possible; use an icon → ooodoo 443340[CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo x12210 | |||
| Gal-ol | hex | ol | 100 | 100 | h2112h211112 | galactitol |
| D-Gal-ol ?-Gal-ol | 87 13 | 87 13 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) oooooo 0211202 variants possible; use an icon → oooooo 043340 | |||
| Gal1N | hex | ald | 3 | 3 | ?2112h_1*N111112 | 1-amino-1-deoxygalactose (used for N-glycans) |
| b-D-Galp1N | 3 | 3 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1 nooodo 121120 | |||
| Gal1S | hex | ald | 1 | 1 | ?2112m_1*S111112 | 1-thiogalactose (with C-SH bond) |
| b-D-Galp1S | 1 | 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](S)1 hooodo 121120 | |||
| Gal3F | hex | ald | 2 | 2 | ?2112h_3*F111112 | 3-deoxy-3-fluorogalactose |
| a-D-Galp3F | 2 | 2 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](F)[C@@H](O)[C@@H](O)1 ooxodo 221120 | |||
| Gal3N | hex | ald | 0 | 0 | ?2112h_3*N111112 | 3-amino-3-deoxygalactose |
| no configuration variants are populated | Aonooo (acyclic), oonodo (pyranose), oondoo (furanose) | |||||
| Gal3N4N | hex | ald | 0 | 0 | ?2112h_3*N_4*N111112 | 3,4-diamino-3,4-dideoxygalactose |
| no configuration variants are populated | Aonnoo (acyclic), oonndo (pyranose) | |||||
| Gal4N5N-onic | hex | opn | 1 | 1 | A2112h_4*N_5*N011112 | 4,5-diamino-4,5-dideoxygalactonic acid |
| L-Gal4N5N-onic | 1 | 1 | [CH2](O)[C@H](N)[C@@H](N)[C@@H](O)[C@H](O)[C](=O)O aoonno 012210 | |||
| GalA | hex | ald | 1997 | 1240 | ?2112A111110 | galacturonic acid |
| a-D-GalpA b-D-GalpA a-?-GalpA ?-D-GalpA ?-?-GalpA a-D-Gal?A b-?-GalpA ?-?-Gal?A ?-D-Gal?A b-L-GalpA | 1364 401 110 75 20 9 7 5 4 2 | 1007 356 28 36 16 5 5 4 4 1 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda 221120[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 1211202 variants possible; use an icon → ooooda 443340[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda x211202 variants possible; use an icon → ooooda x433402 variants possible; use an icon → ?oo??a 2211202 variants possible; use an icon → ooooda 3433404 variants possible; use an icon → ?oo??a x433403 variants possible; use an icon → ?oo??a x21120[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda 212210 | |||
| GalA-ol | hex | ol | 1 | 1 | h2112A211110 | galactitol uronic acid (same as galactonic acid with inverted D |
| ?-GalA-ol | 1 | 1 | 2 variants possible; use an icon → oooooa 043340 | |||
| GalN | hex | ald | 3345 | 2526 | ?2112h_2*N111112 | 2-amino-2-deoxygalactose |
| a-D-GalpN b-D-GalpN ?-D-GalpN D-GalaN ?-D-Gal?N b-D-GalfN b-?-GalpN a-D-Gal?N ?-?-Gal?N a-?-GalpN b-D-Gal?N a-D-GalfN L-GalaN ?-?-GalpN b-?-Gal?N | 1633 1492 68 57 29 20 15 7 6 6 5 3 2 1 1 | 1419 1284 60 57 29 20 15 7 5 3 5 3 2 1 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo 221120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodo 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo x21120[CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O Anoooo 0211203 variants possible; use an icon → ?no??o x21120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 onodoo 1211202 variants possible; use an icon → onoodo 3433402 variants possible; use an icon → ?no??o 2211206 variants possible; use an icon → ?no??o x433402 variants possible; use an icon → onoodo 4433402 variants possible; use an icon → ?no??o 121120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 onodoo 221120[CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O Anoooo 0122102 variants possible; use an icon → onoodo x433404 variants possible; use an icon → ?no??o 343340 | |||
| GalN-ol | hex | ol | 12 | 12 | h2112h_2*N211112 | 2-amino-2-deoxygalactitol |
| D-GalN-ol ?-GalN-ol | 11 1 | 11 1 | [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) onoooo 0211202 variants possible; use an icon → onoooo 043340 | |||
| GalN1N | hex | ald | 7 | 7 | ?2112h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxygalactose (used for N-glycans) |
| b-D-GalpN1N ?-D-GalpN1N | 6 1 | 6 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1 nnoodo 121120[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo x21120 | |||
| GalN3N | hex | ald | 0 | 0 | ?2112h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxygalactose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| GalN3N4NA | hex | ald | 8 | 8 | ?2112A_2*N_3*N_4*N111110 | 2,3,4-triamino-2,3,4-trideoxygalacturonic acid |
| a-L-GalpN3N4NA | 8 | 8 | [C](=O)(O)[C@H](O1)[C@@H](N)[C@@H](N)[C@H](N)[C@H](O)1 onnnda 112210 | |||
| GalN3NA | hex | ald | 38 | 27 | ?2112A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxygalacturonic acid |
| a-L-GalpN3NA a-D-GalpN3NA b-L-GalpN3NA b-D-GalpN3NA a-?-GalpN3NA | 25 9 2 1 1 | 18 6 2 1 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1 onnoda 112210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda 221120[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda 212210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda 1211202 variants possible; use an icon → onnoda 443340 | |||
| GalNA | hex | ald | 462 | 344 | ?2112A_2*N111110 | 2-amino-2-deoxygalacturonic acid |
| a-D-GalpNA a-L-GalpNA b-D-GalpNA a-?-GalpNA b-L-GalpNA ?-D-GalpNA ?-?-GalpNA | 373 70 11 2 2 2 2 | 261 69 11 2 2 2 2 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda 221120[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onooda 112210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda 1211202 variants possible; use an icon → onooda 443340[C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda 212210[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda x211202 variants possible; use an icon → onooda x43340 | |||
| Glc | hex | ald | 34368 | 17600 | ?2122h111112 | glucose |
| b-D-Glcp a-D-Glcp ?-D-Glcp ?-D-Glc? b-?-Glcp ?-?-Glc? a-?-Glcp b-?-Glc? ?-?-Glcp a-D-Glc? b-D-Glc? a-?-Glc? b-D-Glcf a-L-Glcp a-D-Glcf b-L-Glcp ?-L-Glcp | 23612 9266 606 236 143 111 87 84 70 58 43 28 11 6 4 2 1 | 13774 5088 369 228 67 24 57 26 42 42 43 21 5 6 3 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodo 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodo 221220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodo 0212203 variants possible; use an icon → ?oo??o 0212202 variants possible; use an icon → oooodo 3434406 variants possible; use an icon → ?oo??o x434402 variants possible; use an icon → oooodo 4434404 variants possible; use an icon → ?oo??o 3434402 variants possible; use an icon → oooodo x434402 variants possible; use an icon → ?oo??o 2212202 variants possible; use an icon → ?oo??o 1212204 variants possible; use an icon → ?oo??o 443440[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ooodoo 121220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodo 112110[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ooodoo 221220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodo 212110[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodo x12110 | |||
| Glc-aric | hex | opn | 0 | 0 | A2122A011110 | glucaric acid |
| no configuration variants are populated | aooooa (acyclic) | |||||
| Glc-ol | hex | ol | 155 | 154 | h2122h211112 | glucitol |
| D-Glc-ol ?-Glc-ol | 142 13 | 141 13 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) oooooo 0212202 variants possible; use an icon → oooooo 043440 | |||
| Glc-onic | hex | opn | 1 | 1 | A2122h011112 | gluconic acid |
| D-Glc-onic | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C](=O)O aooooo 021220 | |||
| Glc1N | hex | ald | 53 | 53 | ?2122h_1*N111112 | 1-amino-1-deoxyglucose (used for N-glycans) |
| b-D-Glcp1N ?-D-Glcp1N | 46 7 | 46 7 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 nooodo 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1 nooodo x21220 | |||
| Glc1N-ol | hex | ol | 2 | 2 | h2122h_1*N211112 | 1-amino-1-deoxyglucitol |
| ?-Glc1N-ol | 2 | 2 | 2 variants possible; use an icon → nooooo 043440 | |||
| Glc1NA | hex | ald | 2 | 2 | ?2122A_1*N111110 | 1-amino-1-deoxyglucuronic acid (used for N-glycans) |
| b-D-Glcp1NA | 2 | 2 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 noooda 121220 | |||
| Glc1S | hex | ald | 67 | 67 | ?2122m_1*S111112 | 1-thioglucose (with C-SH bond) |
| b-D-Glcp1S ?-D-Glcp1S | 59 8 | 59 8 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](S)1 hooodo 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1 hooodo x21220 | |||
| Glc3N | hex | ald | 6 | 6 | ?2122h_3*N111112 | 3-amino-3-deoxy-glucose (kanosamine when D) |
| a-D-Glcp3N | 6 | 6 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodo 221220 | |||
| Glc3N6N | hex | ald | 1 | 1 | ?2122h_3*N_6*N111112 | 3,6-diamino-3,6-dideoxyglucose |
| a-D-Glcp3N6N | 1 | 1 | [CH2](N)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodn 221220 | |||
| Glc3NA | hex | ald | 17 | 10 | ?2122A_3*N111110 | 3-amino-3-deoxyglucuronic acid |
| b-D-Glcp3NA | 17 | 10 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonoda 121220 | |||
| Glc6N | hex | ald | 4 | 4 | ?2122h_6*N111112 | 6-amino-6-deoxyglucose |
| a-D-Glcp6N b-D-Glcp6N | 3 1 | 3 1 | [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodn 221220[CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodn 121220 | |||
| GlcA | hex | ald | 3690 | 3232 | ?2122A111110 | glucuronic acid |
| b-D-GlcpA a-D-GlcpA ?-D-GlcpA b-?-GlcpA b-D-Glc?A a-?-GlcpA ?-?-GlcpA ?-D-Glc?A ?-?-Glc?A b-?-Glc?A a-L-GlcpA | 2846 702 72 24 13 10 8 5 5 3 2 | 2514 654 53 23 13 10 4 5 3 3 2 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooda 221220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ooooda x212202 variants possible; use an icon → ooooda 3434402 variants possible; use an icon → ?oo??a 1212202 variants possible; use an icon → ooooda 4434402 variants possible; use an icon → ooooda x434403 variants possible; use an icon → ?oo??a x212204 variants possible; use an icon → ?oo??a x434404 variants possible; use an icon → ?oo??a 343440[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooda 112110 | |||
| GlcN | hex | ald | 13365 | 8227 | ?2122h_2*N111112 | 2-amino-2-deoxyglucose |
| b-D-GlcpN a-D-GlcpN ?-D-GlcpN ?-D-Glc?N b-D-Glc?N a-D-Glc?N b-?-GlcpN b-?-Glc?N ?-?-GlcpN a-?-GlcpN ?-?-Glc?N a-?-Glc?N a-L-GlcpN b-L-GlcpN | 8109 4216 433 342 76 54 41 27 20 20 15 10 1 1 | 5829 3702 392 340 69 54 25 20 18 20 15 10 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodo 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo 221220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodo x212203 variants possible; use an icon → ?no??o x212202 variants possible; use an icon → ?no??o 1212202 variants possible; use an icon → ?no??o 2212202 variants possible; use an icon → onoodo 3434404 variants possible; use an icon → ?no??o 3434402 variants possible; use an icon → onoodo x434402 variants possible; use an icon → onoodo 4434406 variants possible; use an icon → ?no??o x434404 variants possible; use an icon → ?no??o 443440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodo 112110[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodo 212110 | |||
| GlcN-ol | hex | ol | 208 | 208 | h2122h_2*N211112 | 2-amino-2-deoxyglucitol |
| D-GlcN-ol ?-GlcN-ol | 206 2 | 206 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) onoooo 0212202 variants possible; use an icon → onoooo 043440 | |||
| GlcN-onic | hex | opn | 29 | 29 | A2122h_2*N011112 | 2-amino-2-deoxygluconic acid |
| ?-GlcN-onic D-GlcN-onic | 24 5 | 24 5 | 2 variants possible; use an icon → anoooo 043440[CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O anoooo 021220 | |||
| GlcN1N | hex | ald | 211 | 211 | ?2122h_1*N_2*N111112 | 1,2-diamino-1,2-dideoxyglucose (used for N-glycans) |
| b-D-GlcpN1N ?-D-GlcpN1N ?-D-Glc?N1N b-D-Glc?N1N ?-?-Glc?N1N b-?-Glc?N1N a-D-GlcpN1N ?-?-GlcpN1N | 169 13 12 6 5 4 1 1 | 169 13 12 6 5 4 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 nnoodo 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 nnoodo x212202 variants possible; use an icon → nno??o x212202 variants possible; use an icon → nno??o 1212204 variants possible; use an icon → nno??o x434404 variants possible; use an icon → nno??o 343440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1 nnoodo 2212202 variants possible; use an icon → nnoodo x43440 | |||
| GlcN1N-ol | hex | ol | 2 | 2 | h2122h_1*N_2*N211112 | 1,2-diamino-1,2-dideoxyglucitol |
| D-GlcN1N-ol | 2 | 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](N) nnoooo 021220 | |||
| GlcN3N | hex | ald | 186 | 111 | ?2122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyglucose |
| b-D-GlcpN3N a-D-GlcpN3N ?-D-GlcpN3N ?-D-Glc?N3N | 102 79 4 1 | 98 79 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnodo 121220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnodo 221220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnodo x212203 variants possible; use an icon → ?nn??o x21220 | |||
| GlcN3NA | hex | ald | 187 | 156 | ?2122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxyglucuronic acid |
| b-D-GlcpN3NA a-D-GlcpN3NA ?-D-GlcpN3NA b-L-GlcpN3NA b-?-GlcpN3NA | 170 9 5 2 1 | 144 9 5 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnoda 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 onnoda 221220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 onnoda x21220[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 onnoda 2121102 variants possible; use an icon → onnoda 343440 | |||
| GlcN4NA | hex | ald | 2 | 2 | ?2122A_2*N_4*N111110 | 2,4-diamino-2,4-dideoxyglucuronic acid |
| b-?-GlcpN4NA b-D-GlcpN4NA | 1 1 | 1 1 | 2 variants possible; use an icon → ononda 343440[C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 ononda 121220 | |||
| GlcN6N | hex | ald | 19 | 16 | ?2122h_2*N_6*N111112 | 2,6-diamino-2,6-dideoxyglucose |
| a-D-GlcpN6N | 19 | 16 | [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodn 221220 | |||
| GlcNA | hex | ald | 78 | 70 | ?2122A_2*N111110 | 2-amino-2-deoxyglucuronic acid |
| b-D-GlcpNA a-D-GlcpNA a-D-Glc?NA b-D-Glc?NA ?-D-GlcpNA b-L-GlcpNA ?-D-Glc?NA ?-?-Glc?NA | 40 32 1 1 1 1 1 1 | 32 32 1 1 1 1 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onooda 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onooda 2212202 variants possible; use an icon → ?no??a 2212202 variants possible; use an icon → ?no??a 121220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onooda x21220[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onooda 2121103 variants possible; use an icon → ?no??a x212204 variants possible; use an icon → ?no??a x43440 | |||
| Gul | hex | ald | 9 | 9 | ?2212h111112 | gulose |
| a-L-Gulp ?-D-Gulp a-D-Gulp b-L-Gulp | 5 2 1 1 | 5 2 1 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo 111210[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodo x22120[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo 222120[CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo 211210 | |||
| Gul-ol | hex | ol | 0 | 0 | h2212h211112 | gulitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Gul4N5N-onic | hex | opn | 3 | 3 | A2212h_4*N_5*N011112 | 4,5-diamino-4,5-dideoxygulonic acid |
| L-Gul4N5N-onic | 3 | 3 | [CH2](O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O aoonno 011210 | |||
| Gul4N5NA-onic | hex | opn | 1 | 1 | A2212A_4*N_5*N011110 | 4,5-diamino-4,5-dideoxygularic acid |
| L-Gul4N5NA-onic | 1 | 1 | [C](=O)(O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O aoonna 011210 | |||
| GulA | hex | ald | 44 | 30 | ?2212A111110 | guluronic acid |
| a-L-GulpA ?-L-Gul?A a-L-Gul?A b-L-GulpA | 34 6 3 1 | 25 6 2 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooda 1112103 variants possible; use an icon → ?oo??a x112102 variants possible; use an icon → ?oo??a 111210[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda 211210 | |||
| GulN | hex | ald | 3 | 3 | ?2212h_2*N111112 | 2-amino-2-deoxygulose |
| a-L-GulpN a-D-GulpN b-D-GulpN | 1 1 1 | 1 1 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onoodo 111210[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodo 222120[CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodo 122120 | |||
| GulN3N | hex | ald | 0 | 0 | ?2212h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxygulose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| GulN3NA | hex | ald | 39 | 38 | ?2212A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxyguluronic acid |
| a-L-GulpN3NA ?-L-GulpN3NA b-D-GulpN3NA | 35 2 2 | 34 2 2 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnoda 111210[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda x11210[C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1 onnoda 122120 | |||
| GulNA | hex | ald | 45 | 40 | ?2212A_2*N111110 | 2-amino-2-deoxyguluronic acid |
| a-L-GulpNA b-L-GulpNA | 44 1 | 40 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda 111210[C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda 211210 | |||
| Ham | hex | ald | 5 | 5 | ?262h_2*CO101122 | 2-C-(hydroxymethyl)ribose (hamamelose) |
| a-?-Hamf b-?-Hamf ?-D-Hamf | 2 2 1 | 2 2 1 | 2 variants possible; use an icon → ooodoo 4444002 variants possible; use an icon → ooodoo 344400[CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[CH](O)1 ooodoo x22200 | |||
| HEX | hex* | sug | 23 | 9 | QQQQQQ | superclass: hexose |
| HEX | 23 | 9 | <ANY> xxxxxx | |||
| Hex | hex | sug | 26 | 15 | alias: hexose | |
| ?-?-Hexp a-D-Hexp ?-D-Hex a-?-Hexp ?-?-Hex | 16 3 3 2 2 | 8 2 1 2 2 | ?????? xxxxxx?????? 2xxx2x?????? xxxx2x?????? xxxxxx?????? xxxxxx | |||
| Ido | hex | ald | 1 | 1 | ?1212h111112 | idose |
| a-D-Idop | 1 | 1 | [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodo 212120 | |||
| Ido-ol | hex | ol | 1 | 1 | h1212h211112 | iditol |
| D-Ido-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) oooooo 012120 | |||
| IdoA | hex | ald | 24 | 24 | ?1212A111110 | iduronic acid |
| a-L-IdopA ?-?-Ido?A a-?-IdopA a-D-IdopA ?-?-IdopA | 19 2 1 1 1 | 19 2 1 1 1 | [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooda 1212104 variants possible; use an icon → ?oo??a x343402 variants possible; use an icon → ooooda 434340[C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooda 2121202 variants possible; use an icon → ooooda x34340 | |||
| IdoN | hex | ald | 2 | 2 | ?1212h_2*N111112 | 2-amino-2-deoxyidose |
| b-L-IdopN | 2 | 2 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodo 221210 | |||
| IdoN3N | hex | ald | 0 | 0 | ?1212h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxyidose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| IdoN6N | hex | ald | 6 | 6 | ?1212h_2*N_6*N111112 | 2,6-diamino-2,6-dideoxyidose |
| b-L-IdopN6N | 6 | 6 | [CH2](N)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodn 221210 | |||
| Kerriose | hex* | ket | 1 | 1 | ?dU22m120113 | 2,6-dideoxy-D-erythro-hexos-3-ulose |
| b-Kerriosep | 1 | 1 | [CH3][C@@H](O1)[C@@H](O)[C](=O)[CH2][C@@H](O)1 odxodd 100220 | |||
| Lyx3CHm | hex | ald | 1 | 1 | ?152h_3*CO110122 | 3-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose) |
| ?-L-Lyx?3CHm | 1 | 1 | 3 variants possible; use an icon → ?oo??o x22100 | |||
| LyxN2CMe-onic | hex | opn | 0 | 0 | A512h_2*N_2*C001123 | 2-amino-2-deoxy-2-C-methyllyxonic acid |
| no configuration variants are populated | anoood (acyclic) | |||||
| Man | hex | ald | 24229 | 6215 | ?1122h111112 | mannose |
| a-D-Manp b-D-Manp a-?-Manp ?-D-Manp a-?-Man? ?-D-Man? b-?-Manp a-D-Man? ?-?-Manp a-L-Manp ?-?-Man? b-?-Man? b-D-Man? a-L-Man? b-D-Manf a-D-Manf b-L-Manp ?-L-Man? ?-L-Manp a-?-Manf b-?-Manf | 18322 3817 723 483 238 175 138 127 47 43 32 29 19 15 10 4 2 2 1 1 1 | 4545 2533 232 283 54 175 112 83 39 36 17 19 19 3 6 4 2 2 1 1 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo 211220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodo 1112202 variants possible; use an icon → oooodo 433440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodo x112204 variants possible; use an icon → ?oo??o 4334403 variants possible; use an icon → ?oo??o x112202 variants possible; use an icon → oooodo 3334402 variants possible; use an icon → ?oo??o 2112202 variants possible; use an icon → oooodo x33440[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo 1221104 variants possible; use an icon → ?oo??o x334404 variants possible; use an icon → ?oo??o 3334402 variants possible; use an icon → ?oo??o 1112202 variants possible; use an icon → ?oo??o 122110[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooodoo 111220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ooodoo 211220[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodo 2221103 variants possible; use an icon → ?oo??o x22110[CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodo x221102 variants possible; use an icon → ooodoo 4334402 variants possible; use an icon → ooodoo 333440 | |||
| Man-ol | hex | ol | 171 | 165 | h1122h211112 | mannitol |
| D-Man-ol ?-Man-ol L-Man-ol | 140 29 2 | 136 27 2 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) oooooo 0112202 variants possible; use an icon → oooooo 033440[CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) oooooo 022110 | |||
| Man-onic | hex | opn | 16 | 16 | A1122h011112 | mannonic acid |
| D-Man-onic | 16 | 16 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C](=O)O aooooo 011220 | |||
| Man1N | hex | ald | 34 | 34 | ?1122h_1*N111112 | 1-amino-1-deoxymannose |
| a-D-Manp1N ?-D-Manp1N b-?-Manp1N b-D-Manp1N b-D-Man?1N | 15 12 3 3 1 | 15 12 3 3 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)1 nooodo 211220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1 nooodo x112202 variants possible; use an icon → nooodo 333440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 nooodo 1112202 variants possible; use an icon → noo??o 111220 | |||
| Man3N | hex | ald | 2 | 2 | ?1122h_3*N111112 | 3-amino-3-deoxymannose |
| a-D-Manp3N | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@@H](O)1 oonodo 211220 | |||
| Man4N | hex | ald | 6 | 4 | ?1122h_4*N111112 | 4-amino-4-deoxymannose |
| a-D-Manp4N | 6 | 4 | [CH2](O)[C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ooondo 211220 | |||
| ManA | hex | ald | 74 | 38 | ?1122A111110 | mannuronic acid |
| b-D-ManpA ?-D-ManpA ?-D-Man?A a-D-ManpA b-D-Man?A ?-L-ManpA | 66 4 1 1 1 1 | 33 2 1 1 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooda 111220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ooooda x112203 variants possible; use an icon → ?oo??a x11220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooda 2112202 variants possible; use an icon → ?oo??a 111220[C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ooooda x22110 | |||
| ManN | hex | ald | 388 | 303 | ?1122h_2*N111112 | 2-amino-2-deoxymannose |
| b-D-ManpN a-D-ManpN b-?-ManpN ?-D-ManpN ?-?-ManpN | 264 82 28 13 1 | 209 74 7 13 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onoodo 111220[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodo 2112202 variants possible; use an icon → onoodo 333440[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onoodo x112202 variants possible; use an icon → onoodo x33440 | |||
| ManN3N | hex | ald | 0 | 0 | ?1122h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxymannose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| ManN3NA | hex | ald | 220 | 153 | ?1122A_2*N_3*N111110 | 2,3-diamino-2,3-dideoxymannuronic acid |
| b-D-ManpN3NA a-D-ManpN3NA ?-D-ManpN3NA ?-?-ManpN3NA | 216 2 1 1 | 149 2 1 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnoda 111220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@@H](O)1 onnoda 211220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 onnoda x112202 variants possible; use an icon → onnoda x33440 | |||
| ManNA | hex | ald | 178 | 153 | ?1122A_2*N111110 | 2-amino-2-deoxymannuronic acid |
| b-D-ManpNA ?-D-ManpNA a-D-ManpNA b-D-Man?NA ?-?-ManpNA | 167 4 3 2 2 | 145 3 3 2 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 onooda 111220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[CH](O)1 onooda x11220[C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onooda 2112202 variants possible; use an icon → ?no??a 1112202 variants possible; use an icon → onooda x33440 | |||
| Oli | hex | ald | 388 | 261 | ?d122m121113 | 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose |
| b-D-Olip b-?-Olip a-L-Olip a-D-Olip ?-D-Oli? a-?-Olip ?-D-Olip | 314 39 20 11 2 1 1 | 211 22 19 11 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 odoodd 1012202 variants possible; use an icon → odoodd 303440[CH3][C@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 odoodd 102110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@H](O)1 odoodd 2012203 variants possible; use an icon → ?do??d x012202 variants possible; use an icon → odoodd 403440[CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 odoodd x01220 | |||
| Oli3N | hex | ald | 13 | 7 | ?d122m_3*N121113 | 3-amino-2,3,6-trideoxy-arabino-hexose (3-amino-olivose, acosamine when L) |
| b-D-Olip3N b-L-Olip3N | 7 6 | 4 3 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[CH2][C@H](O)1 odnodd 101220[CH3][C@H](O1)[C@H](O)[C@@H](N)[CH2][C@@H](O)1 odnodd 202110 | |||
| Oli4N | hex | ald | 2 | 2 | ?d122m_4*N121113 | 4-amino-2,4,6-trideoxy-arabino-hexose (4-amino-olivose) |
| a-D-Olip4N | 2 | 2 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@H](O)1 odondd 201220 | |||
| Par | hex* | ald | 72 | 67 | ?2d22m112113 | 3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll |
| a-Parp b-Parf b-Parp a-Parf ?-Par? a-Par? ?-Parp | 44 11 9 3 2 2 1 | 39 11 9 3 2 2 1 | [CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@@H](O)1 oododd 220220[CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 ooddod 120220[CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[C@H](O)1 oododd 120220[CH3][C@@H](O)[C@@H](O1)[CH2][C@@H](O)[C@@H](O)1 ooddod 2202202 variants possible; use an icon → ?od??d x202202 variants possible; use an icon → ?od??d 220220[CH3][C@@H](O1)[C@@H](O)[CH2][C@@H](O)[CH](O)1 oododd x20220 | |||
| Psi | hex | ket | 1 | 1 | h?222h201112 | psicose (ribo-hex-2-ulose) |
| a-D-Psip | 1 | 1 | [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@](O)1[CH2](O) oooood 012220 | |||
| PurC | hex* | ald | 1 | 1 | ?2dd2h_2*N_6*N112212 | 2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose (purpurosamine C) |
| a-PurCp | 1 | 1 | [CH2](N)[C@@H](O1)[CH2][CH2][C@@H](N)[C@@H](O)1 ondddn 220020 | |||
| Qui | hex | ald | 235 | 199 | ?2122m111113 | 6-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose) |
| b-D-Quip a-L-Quip ?-D-Qui? a-D-Quip b-L-Quip b-D-Qui? ?-D-Quip | 204 14 7 5 3 1 1 | 177 14 7 5 3 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodd 121220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodd 1121103 variants possible; use an icon → ?oo??d x21220[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodd 221220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodd 2121102 variants possible; use an icon → ?oo??d 121220[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 oooodd x21220 | |||
| Qui-ol | hex | ol | 0 | 0 | h2122m211113 | 6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol |
| no configuration variants are populated | oooood (acyclic) | |||||
| Qui1N4N | hex | ald | 1 | 1 | ?2122m_1*N_4*N111113 | 1,4-diamino-1,4,6-trideoxyglucopyranose |
| b-D-Quip1N4N | 1 | 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](N)1 noondd 121220 | |||
| Qui3N | hex | ald | 206 | 185 | ?2122m_3*N111113 | 3-amino-3,6-dideoxyglucose |
| b-D-Quip3N a-D-Quip3N b-L-Quip3N b-D-Qui?3N b-?-Quip3N ?-D-Qui?3N a-L-Quip3N a-?-Quip3N | 137 45 16 2 2 2 1 1 | 124 45 9 2 2 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 oonodd 121220[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 oonodd 221220[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 oonodd 2121102 variants possible; use an icon → ?on??d 1212202 variants possible; use an icon → oonodd 3434403 variants possible; use an icon → ?on??d x21220[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@H](O)[C@H](O)1 oonodd 1121102 variants possible; use an icon → oonodd 443440 | |||
| Qui3N-ol | hex | ol | 4 | 4 | h2122m_3*N211113 | 3-amino-3,6-dideoxyglucitol |
| D-Qui3N-ol | 4 | 4 | [CH3][C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)[CH2](O) oonood 021220 | |||
| Qui4N | hex | ald | 216 | 212 | ?2122m_4*N111113 | 4-amino-4,6-dideoxyglucose (viosamine if D) |
| b-D-Quip4N a-D-Quip4N ?-D-Quip4N b-D-Qui?4N b-?-Quip4N ?-?-Quip4N a-D-Qui?4N ?-D-Qui?4N | 169 33 5 3 2 2 1 1 | 167 32 5 3 2 2 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ooondd 121220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ooondd 221220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[CH](O)1 ooondd x21220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ?oon?d 1212202 variants possible; use an icon → ooondd 3434402 variants possible; use an icon → ooondd x43440[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 ?oon?d 2212202 variants possible; use an icon → ?oon?d x21220 | |||
| Qui4N-ol | hex | ol | 1 | 1 | h2122m_4*N211113 | 4-amino-4,6-dideoxyglucitol |
| D-Qui4N-ol | 1 | 1 | [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) ooonod 021220 | |||
| QuiN | hex | ald | 502 | 442 | ?2122m_2*N111113 | 2-amino-2,6-dideoxyglucose |
| b-D-QuipN a-L-QuipN a-D-QuipN b-L-QuipN ?-D-QuipN ?-D-Qui?N ?-?-QuipN b-?-QuipN | 249 120 105 9 9 6 2 2 | 245 85 97 9 7 6 2 2 | [CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 onoodd 121220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 onoodd 112110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 onoodd 221220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 onoodd 212110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 onoodd x212203 variants possible; use an icon → ?no??d x212202 variants possible; use an icon → onoodd x434402 variants possible; use an icon → onoodd 343440 | |||
| QuiN-ol | hex | ol | 3 | 3 | h2122m_2*N211113 | 2-amino-2,6-dideoxyglucitol |
| D-QuiN-ol | 3 | 3 | [CH3][C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) onoood 021220 | |||
| QuiN1N4N | hex | ald | 3 | 3 | ?2122m_1*N_2*N_4*N111113 | 1,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans) |
| b-D-QuipN1N4N a-D-QuipN1N4N | 2 1 | 2 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](N)1 nnondd 121220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](N)1 nnondd 221220 | |||
| QuiN3N | hex | ald | 2 | 2 | ?2122m_2*N_3*N111113 | 2,3-diamino-2,3,6-trideoxyglucose |
| b-D-QuipN3N | 2 | 2 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 onnodd 121220 | |||
| QuiN4N | hex | ald | 258 | 240 | ?2122m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine) |
| b-D-QuipN4N a-D-QuipN4N ?-D-Qui?N4N ?-D-QuipN4N a-D-Qui?N4N a-?-QuipN4N | 172 73 5 4 3 1 | 167 72 5 4 3 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 onondd 121220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 onondd 2212202 variants possible; use an icon → ?non?d x21220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[CH](O)1 onondd x21220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ?non?d 2212202 variants possible; use an icon → onondd 443440 | |||
| QuiN4N-ol | hex | ol | 2 | 2 | h2122m_2*N_4*N211113 | 2,4-diamino-2,4,6-trideoxyglucitol |
| D-QuiN4N-ol | 2 | 2 | [CH3][C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)[CH2](O) ononod 021220 | |||
| Rha | hex | ald | 11192 | 6455 | ?1122m111113 | 6-deoxymannose (rhamnose) |
| a-L-Rhap a-D-Rhap b-L-Rhap ?-?-Rhap ?-L-Rhap b-D-Rhap a-?-Rhap ?-L-Rha? a-L-Rha? b-?-Rhap ?-?-Rha? b-L-Rha? a-?-Rha? b-?-Rha? ?-D-Rha? L-Rhaa ?-D-Rhap b-L-Rhaf a-D-Rha? | 9303 661 520 161 134 128 115 81 33 19 17 4 3 3 3 3 2 1 1 | 5676 283 462 64 85 107 68 81 32 15 14 4 3 3 3 3 2 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodd 122110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodd 211220[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 oooodd 2221102 variants possible; use an icon → oooodd x33440[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 oooodd x22110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodd 1112202 variants possible; use an icon → oooodd 4334403 variants possible; use an icon → ?oo??d x221102 variants possible; use an icon → ?oo??d 1221102 variants possible; use an icon → oooodd 3334406 variants possible; use an icon → ?oo??d x334402 variants possible; use an icon → ?oo??d 2221104 variants possible; use an icon → ?oo??d 4334404 variants possible; use an icon → ?oo??d 3334403 variants possible; use an icon → ?oo??d x11220[CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O Aooood 022110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodd x11220[CH3][C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ooodod 2221102 variants possible; use an icon → ?oo??d 211220 | |||
| Rha-ol | hex | ol | 44 | 44 | h1122m211113 | 6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?) |
| L-Rha-ol ?-Rha-ol D-Rha-ol | 33 8 3 | 33 8 3 | [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) oooood 0221102 variants possible; use an icon → oooood 033440[CH3][C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) oooood 011220 | |||
| Rha1N-ol | hex | ol | 5 | 5 | h1122m_1*N211113 | 1-amino-1,6-deoxy-D-mannitol |
| L-Rha1N-ol | 5 | 5 | [CH3][C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](N) nooood 022110 | |||
| Rha3N | hex | ald | 13 | 13 | ?1122m_3*N111113 | 3-amino-3,6-dideoxymannose (mycosamine if D) |
| b-D-Rhap3N | 13 | 13 | [CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@H](O)1 oonodd 111220 | |||
| Rha4N | hex | ald | 386 | 186 | ?1122m_4*N111113 | 4-amino-4,6-dideoxymannose (perosamine if D) |
| a-D-Rhap4N b-D-Rhap4N a-L-Rhap4N a-D-Rha?4N a-?-Rhap4N | 335 18 16 10 7 | 155 18 12 4 3 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ooondd 211220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@H](O)1 ooondd 111220[CH3][C@H](O1)[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)1 ooondd 122110[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ?oon?d 2112202 variants possible; use an icon → ooondd 433440 | |||
| RhaN | hex | ald | 15 | 14 | ?1122m_2*N111113 | 2-amino-2,6-dideoxymannose |
| a-L-RhapN b-L-RhapN a-D-RhapN ?-L-Rha?N | 9 3 2 1 | 9 3 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 onoodd 122110[CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodd 222110[CH3][C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 onoodd 2112203 variants possible; use an icon → ?no??d x22110 | |||
| RhaN3N | hex | ald | 22 | 22 | ?1122m_2*N_3*N111113 | 2,3-diamino-2,3,6-trideoxymannose |
| b-L-RhapN3N ?-L-RhapN3N b-D-RhapN3N | 20 1 1 | 20 1 1 | [CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@@H](O)1 onnodd 222110[CH3][C@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[CH](O)1 onnodd x22110[CH3][C@@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 onnodd 111220 | |||
| RhaN4N | hex | ald | 3 | 3 | ?1122m_2*N_4*N111113 | 2,4-diamino-2,4,6-trideoxymannose |
| a-D-Rha?N4N a-D-RhapN4N b-D-RhapN4N | 1 1 1 | 1 1 1 | [CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 ?non?d 211220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@@H](O)1 onondd 211220[CH3][C@@H](O1)[C@@H](N)[C@H](O)[C@H](N)[C@H](O)1 onondd 111220 | |||
| Rho | hex* | ald | 50 | 35 | ?dd21m122113 | 2,3,6-trideoxy-L-threo-hexose (rhodinose) |
| a-Rhop b-Rhop | 48 2 | 33 2 | [CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 oddodd 100210[CH3][C@H](O1)[C@@H](O)[CH2][CH2][C@@H](O)1 oddodd 200210 | |||
| ribHex-3-ulo | hex | ald | 3 | 3 | ?2U22h110112 | ribo-hexos-3-ulose |
| b-D-ribHexp-3-ulo b-D-ribHex?-3-ulo | 2 1 | 2 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@H](O)1 ooxodo 1202202 variants possible; use an icon → ?ox??o 120220 | |||
| ribHexNA-3-ulo | hex | ald | 1 | 1 | ?2U22A_2*N110110 | 2-amino-2-deoxy-ribo-hexos-3-ulose-uronic acid |
| a-D-ribHexpNA-3-ulo | 1 | 1 | [C](=O)(O)[C@@H](O1)[C@@H](O)[C](=O)[C@@H](N)[C@@H](O)1 onxoda 220220 | |||
| S6Fuc | hex | ald | 3 | 3 | ?2112m_6*SO/2=O/2=O111112 | 6-sulphofucose (with C-S bond) |
| b-D-S6Fucp | 3 | 3 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx 121120 | |||
| S6Qui | hex | ald | 11 | 11 | ?2122m_6*SO/2=O/2=O111112 | 6-sulphoquinovose (with C-S bond) |
| a-D-S6Quip a-D-S6Qui? b-D-S6Quip | 6 3 2 | 6 3 2 | [CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodx 2212202 variants possible; use an icon → ?oo??x 221220[CH2](S(=O)(=O)O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodx 121220 | |||
| Sor | hex | ket | 4 | 4 | h?212h201112 | sorbose (xylo-hex-2-ulose) |
| a-L-Sorf b-D-Sorp | 3 1 | 3 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodo 011210[CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@](O)1[CH2](O) oooood 012120 | |||
| Tag | hex | ket | 1 | 1 | h?112h201112 | tagatose (lyxo-hex-2-ulose) |
| a-D-Tagp | 1 | 1 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[CH2](O) oooood 021120 | |||
| Tag-onic | hex | ket | 6 | 5 | A?112h001112 | lyxo-hex-2-ulosonic acid |
| a-D-Tagp-onic b-D-Tagp-onic | 4 2 | 3 2 | [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) aooood 021120[CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@](O)1[C](=O)(O) aooood 011120 | |||
| Tal | hex | ald | 8 | 8 | ?1112h111112 | talose |
| a-L-Talp a-D-Talp a-?-Talp | 4 2 2 | 4 2 2 | [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodo 122210[CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodo 2111202 variants possible; use an icon → oooodo 433340 | |||
| Tal-ol | hex | ol | 0 | 0 | h1112h211112 | talitol |
| no configuration variants are populated | oooooo (acyclic) | |||||
| TalA | hex | ald | 0 | 0 | ?1112A111110 | taluronic acid |
| no configuration variants are populated | Aooooa (acyclic), ooooda (pyranose), ooodoa (furanose) | |||||
| TalN | hex | ald | 1 | 1 | ?1112h_2*N111112 | 2-amino-2-deoxytalose |
| b-L-TalpN | 1 | 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoodo 222210 | |||
| TalN3N | hex | ald | 0 | 0 | ?1112h_2*N_3*N111112 | 2,3-diamino-2,3-dideoxytalose |
| no configuration variants are populated | Annooo (acyclic), onnodo (pyranose), onndoo (furanose) | |||||
| TalNA | hex | ald | 0 | 0 | ?1112A_2*N111110 | 2-amino-2-deoxytaluronic acid |
| no configuration variants are populated | Anoooa (acyclic), onooda (pyranose), onodoa (furanose) | |||||
| Tyv | hex* | ald | 84 | 76 | ?1d22m112113 | 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt |
| a-Tyvp ?-Tyvp ?-Tyv? b-Tyvp | 80 2 1 1 | 72 2 1 1 | [CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 oododd 210220[CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 oododd x102202 variants possible; use an icon → ?od??d x10220[CH3][C@@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 oododd 110220 | |||
| Tyv4N | hex* | ald | 1 | 1 | ?1d22m_4*N112113 | 4-amino-3,4,6-trideoxy-D-arabino-hexose |
| a-Tyvp4N | 1 | 1 | [CH3][C@@H](O1)[C@@H](N)[CH2][C@H](O)[C@@H](O)1 oodndd 210220 | |||
| xylHex-3-ulo | hex | ald | 0 | 0 | ?2U12h110112 | xylo-hexos-3-ulose |
| no configuration variants are populated | Aoxooo (acyclic), ooxodo (pyranose), ooxdoo (furanose) | |||||
| xylHex-4-ulo | hex | ald | 0 | 0 | ?21U2h111012 | xylo-hexos-4-ulose |
| no configuration variants are populated | Aooxoo (acyclic), oooxdo (pyranose) | |||||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 2,7anhSed | hep | ket | 0 | 0 | h?1222h_2-72011112 | 2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D) |
| no configuration variants are populated | oxooodx (pyranose), oxoodox (furanose) | |||||
| 3daraHep-ulosonic | hep | ket | 1 | 1 | A?d122h0021112 | 3-deoxy-arabino-hept-2-ulosonic acid |
| a-D-3daraHepp-ulosonic | 1 | 1 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodo 0201220 | |||
| 3dlyxHep-ulosaric | hep | ket | 40 | 32 | A?d112A0021110 | 3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D) |
| a-D-3dlyxHepp-ulosaric ?-?-3dlyxHepp-ulosaric a-?-3dlyxHepp-ulosaric ?-D-3dlyxHepp-ulosaric b-D-3dlyxHepp-ulosaric ?-?-3dlyxHep?-ulosaric | 15 8 7 6 3 1 | 9 6 7 6 3 1 | [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodooda 02011202 variants possible; use an icon → aodooda 0x033402 variants possible; use an icon → aodooda 0403340[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodooda 0x01120[C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodooda 01011206 variants possible; use an icon → a?do??a 0x03340 | |||
| 6dallHep | hep | ald | 0 | 0 | ?2222dh1111122 | 6-deoxy-allo-heptose |
| no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
| 6daltHep | hep | ald | 16 | 15 | ?1222dh1111122 | 6-deoxy-altro-heptose |
| a-D-6daltHepp b-D-6daltHepf | 13 3 | 12 3 | [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo 2122200[CH2](O)[CH2][C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooododo 1122200 | |||
| 6dgalHep | hep | ald | 5 | 3 | ?2112dh1111122 | 6-deoxy-galacto-heptose |
| a-L-6dgalHepf a-L-6dgalHepp | 3 2 | 3 1 | [CH2](O)[CH2][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ooododo 1122100[CH2](O)[CH2][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo 1122100 | |||
| 6dglcHep | hep | ald | 0 | 0 | ?2122dh1111122 | 6-deoxy-gluco-heptose |
| no configuration variants are populated | Aoooodo (acyclic), ooooddo (pyranose), ooododo (furanose) | |||||
| 6dGul3CMe | hep | ald | 1 | 1 | ?2612m_3*C1101133 | 6-deoxy-3-C-methylgulose (virenose) |
| ?-D-6dGul?3CMe | 1 | 1 | 3 variants possible; use an icon → ?oo??dd x221200 | |||
| 6dgulHep | hep | ald | 14 | 10 | ?2212dh1111122 | 6-deoxy-gulo-heptose |
| a-L-6dgulHepp ?-L-6dgulHep? a-L-6dgulHepf | 12 1 1 | 9 1 1 | [CH2](O)[CH2][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo 11121003 variants possible; use an icon → ?oo??do x112100[CH2](O)[CH2][C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ooododo 1112100 | |||
| 6didoHep | hep | ald | 8 | 7 | ?1212dh1111122 | 6-deoxy-ido-heptose |
| b-D-6didoHepp a-D-6didoHepp | 7 1 | 6 1 | [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ooooddo 1121200[CH2](O)[CH2][C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ooooddo 2121200 | |||
| 6dlyxHep-4-ulo | hep | ald | 1 | 1 | ?11U2dh1110122 | 6-deoxy-lyxo-heptos-4-ulose |
| a-D-6dlyxHepp-4-ulo | 1 | 1 | [CH2](O)[CH2][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1 oooxddo 2110200 | |||
| 6dlyxHex5CMe | hep | ald | 1 | 1 | ?112dm_5*C1111133 | 6-deoxy-5C-methyl-lyxo-hexose (4-O-methyl derivative = noviose) |
| b-D-6dlyxHexp5CMe | 1 | 1 | [CH3][C]([CH3])(O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ooooddd 111200 | |||
| 6dmanHep | hep | ald | 69 | 51 | ?1122dh1111122 | 6-deoxy-manno-heptose |
| b-D-6dmanHepp a-D-6dmanHepp b-?-6dmanHepp ?-?-6dmanHep? ?-?-6dmanHepp a-D-6dmanHep? b-D-6dmanHep? ?-D-6dmanHep? | 41 17 3 3 2 1 1 1 | 39 10 3 3 2 1 1 1 | [CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo 1112200[CH2](O)[CH2][C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ooooddo 21122002 variants possible; use an icon → ooooddo 33344004 variants possible; use an icon → ?oo??do x3344002 variants possible; use an icon → ooooddo x3344002 variants possible; use an icon → ?oo??do 21122002 variants possible; use an icon → ?oo??do 11122003 variants possible; use an icon → ?oo??do x112200 | |||
| 6dtalHep | hep | ald | 2 | 2 | ?1112dh1111122 | 6-deoxy-talo-heptose |
| b-D-6dtalHepp | 2 | 2 | [CH2](O)[CH2][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 ooooddo 1111200 | |||
| Axe3CMe | hep* | ald | 0 | 0 | ?d121m_3*C1201133 | 2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose) |
| no configuration variants are populated | Adooodd (acyclic), odooddd (pyranose), odododd (furanose) | |||||
| Boi3CMe | hep | ald | 6 | 6 | ?d121m_3*C1201133 | 2,6-dideoxy-3C-methyl-xylo-hexose (3C-methyl-boivinose |
| a-L-Boip3CMe | 6 | 6 | [CH3][C@H](O1)[C@@H](O)[C@]([CH3])(O)[CH2][C@H](O)1 odooddd 1012100 | |||
| DDaltHep | hep* | ald | 6 | 6 | ?12222h1111112 | D-glycero-D-altro-heptose |
| a-DDaltHepp a-DDaltHep? | 4 2 | 4 2 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo 21222202 variants possible; use an icon → ?oo??oo 2122220 | |||
| DDgalHep | hep* | ald | 32 | 13 | ?21122h1111112 | D-glycero-D-galacto-heptose |
| b-DDgalHepp a-DDgalHepp | 28 4 | 10 4 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo 1211220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodoo 2211220 | |||
| DDglcHep | hep* | ald | 3 | 3 | ?21222h1111112 | D-glycero-D-gluco-heptose |
| b-DDglcHepp a-DDglcHepp | 2 1 | 2 1 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo 1212220[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooodoo 2212220 | |||
| DDHEP | hep* | sug | 0 | 0 | QQQQ22Q | superclass: DD-heptose |
| no configuration variants are populated | ||||||
| DDHep | hep* | sug | 5 | 5 | alias: DD-heptose | |
| a-DDHepp | 5 | 5 | ??????? 2xxx220 | |||
| DDidoHep-ol | hep* | ol | 1 | 1 | h12122h2111112 | D-glycero-D-ido-heptitol |
| DDidoHep-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) ooooooo 0121220 | |||
| DDmanHep | hep* | ald | 1075 | 705 | ?11222h1111112 | D-glycero-D-manno-heptose |
| a-DDmanHepp b-DDmanHepp ?-DDmanHepp ?-DDmanHep? | 1031 22 19 3 | 669 22 13 3 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodoo 2112220[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo 1112220[CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo x1122203 variants possible; use an icon → ?oo??oo x112220 | |||
| DDmanHep-ol | hep* | ol | 1 | 1 | h11222h2111112 | D-glycero-D-manno-heptitol |
| DDmanHep-ol | 1 | 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ooooooo 0112220 | |||
| Dig3CMe | hep | ald | 3 | 3 | ?d622m_3*C1201133 | 2,6-dideoxy-3-C-methyl-ribohexose (3-C-methyl-digitoxose) (3-O-methyl derivative = cladinose) |
| a-L-Digp3CMe ?-L-Dig?3CMe | 2 1 | 2 1 | [CH3][C@H](O1)[C@H](O)[C@]([CH3])(O)[CH2][C@H](O)1 odooddd 10111002 variants possible; use an icon → ?do??dd x011100 | |||
| DLglcHep | hep* | ald | 18 | 18 | ?12112h1111112 | D-glycero-L-gluco-heptose |
| a-DLglcHepp b-DLglcHepp ?-DLglcHepp ?-DLglcHep? | 10 6 1 1 | 10 6 1 1 | [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 oooodoo 1121120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo 2121120[CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 oooodoo x1211203 variants possible; use an icon → ?oo??oo x121120 | |||
| DLmanHep | hep* | ald | 0 | 0 | ?22112h1111112 | D-glycero-L-manno-heptose |
| no configuration variants are populated | Aoooooo (acyclic), oooodoo (pyranose), ooodooo (furanose) | |||||
| Ere3N3CMe | hep* | ald | 4 | 2 | ?d611m_3*N_3*C1201133 | 3-amino-2,3,6-trideoxy-3-C-methyl-L-arabino-hexose (eremosamine) |
| a-Erep3N3CMe | 4 | 2 | [CH3][C@H](O1)[C@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1 odnoddd 1021100 | |||
| Gar3N | hep* | ald | 3 | 3 | ?215h_3*NC/2C_4*C1110233 | 4C-methyl-3-methylamino-3-deoxy-L-arabinose (garosamine) |
| b-Garp3N | 3 | 3 | [CH2](O1)[C@]([CH3])(O)[C@H](N[CH3])[C@@H](O)[C@@H](O)1 oonoddd 2211000 | |||
| HEP | hep* | sug | 33 | 23 | QQQQQQQ | superclass: heptose |
| HEP | 33 | 23 | <ANY> xxxxxxx | |||
| Hep | hep | sug | 128 | 64 | alias: heptose | |
| a-?-Hepp ?-?-Hepp b-?-Hepp a-?-Hep ?-D-Hepp a-D-Hepp | 58 41 20 4 3 2 | 29 22 11 1 1 2 | ??????? xxxxxxx??????? xxxxxxx??????? xxxxxxx??????? xxxxxxx??????? xxxx2xx??????? 2xxx2xx | |||
| LDglcHep | hep* | ald | 4 | 2 | ?21221h1111112 | L-glycero-D-gluco-heptose |
| ?-LDglcHep? b-LDglcHepp | 2 2 | 2 2 | 3 variants possible; use an icon → ?oo??oo x212210[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooodoo 1212210 | |||
| LDHEP | hep* | sug | 0 | 0 | QQQQ21Q | superclass: LD-heptose |
| no configuration variants are populated | ||||||
| LDidoHep | hep* | ald | 5 | 5 | ?12121h1111112 | L-glycero-D-ido-heptose |
| a-LDidoHepp | 5 | 5 | [CH2](O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 oooodoo 2121210 | |||
| LDmanHep | hep* | ald | 5976 | 2260 | ?11221h1111112 | L-glycero-D-manno-heptose |
| a-LDmanHepp ?-LDmanHepp a-LDmanHep? ?-LDmanHep? b-LDmanHepp | 5803 74 49 32 18 | 2201 43 31 30 18 | [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 oooodoo 2112210[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 oooodoo x1122102 variants possible; use an icon → ?oo??oo 21122103 variants possible; use an icon → ?oo??oo x112210[CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooodoo 1112210 | |||
| LDmanHep-ol | hep* | ol | 0 | 0 | h11221h2111112 | L-glycero-D-manno-heptitol |
| no configuration variants are populated | ooooooo (acyclic) | |||||
| LLmanHep | hep* | ald | 57 | 12 | ?22111h1111112 | L-glycero-L-manno-heptose |
| a-LLmanHepp | 57 | 12 | [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 oooodoo 1221110 | |||
| Man3CMe | hep | ald | 4 | 3 | ?1522h_3*C1101123 | 3-C-methylmannose |
| a-D-Manp3CMe | 4 | 3 | [CH2](O)[C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@@H](O)1 oooodod 2112200 | |||
| manHep-2-ulo | hep | ket | 0 | 0 | h?1122h2011112 | manno-hept-2-ulose |
| no configuration variants are populated | oxooooo (acyclic), ooooodo (pyranose), oooodoo (furanose) | |||||
| Rha3CMe | hep | ald | 10 | 7 | ?1522m_3*C1101133 | 3-C-methylrhamnose (evalose) |
| b-D-Rhap3CMe a-L-Rhap3CMe b-?-Rhap3CMe | 5 3 2 | 3 3 1 | [CH3][C@@H](O1)[C@@H](O)[C@]([CH3])(O)[C@H](O)[C@H](O)1 ooooddd 1112200[CH3][C@H](O1)[C@H](O)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1 ooooddd 12211002 variants possible; use an icon → ooooddd 3334400 | |||
| Rha3CMe4N | hep | ald | 1 | 1 | ?1522m_3*C_4*N1101133 | 3-C-methyl-4-deoxy-4-amino-rhamnose (kansosamine when 2-O-methylated) |
| a-L-Rhap3CMe4N | 1 | 1 | [CH3][C@H](O1)[C@H](N)[C@@]([CH3])(O)[C@@H](O)[C@H](O)1 ooonddd 1221100 | |||
| Sed | hep | ket | 10 | 7 | h?1222h2011112 | altro-hept-2-ulose (sedoheptulose) |
| b-D-Sedf ?-D-Sed? | 9 1 | 6 1 | [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) oooodoo 01122203 variants possible; use an icon → o?oo??o 0x12220 | |||
| Van3N3CMe | hep* | ald | 1 | 1 | ?d621m_3*N_3*C1201133 | 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose (vancosamine) |
| a-Vanp3N3CMe | 1 | 1 | [CH3][C@H](O1)[C@@H](O)[C@@]([CH3])(N)[CH2][C@H](O)1 odnoddd 1022100 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 2,7anhKdo | oct* | ket | 9 | 9 | A?d1122h_2-700211112 | 2,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| ?-2,7anhKdo? a-2,7anhKdof a-2,7anhKdo? | 5 3 1 | 5 3 1 | 2 variants possible; use an icon → axdo??xo 0x011220[CH2](O)[C@@H](O2)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@]21[C](=O)(O) axdodoxo 020112202 variants possible; use an icon → axdo??xo 02011220 | |||
| 2,7anhKdo-ol | oct | ol | 0 | 0 | Axd1122h_2-701211112 | 2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid |
| no configuration variants are populated | axdoooxo (acyclic) | |||||
| 2,7anhmanOct-onic | oct | opn | 0 | 0 | Axx1122h_2-701111112 | 2,7-anhydro-manno-octonic acid |
| no configuration variants are populated | axooooxo (acyclic) | |||||
| 3,7dlyxOct-ulosonic | oct | ket | 1 | 1 | A?d112dh00211122 | 3,7-dideoxy-lyxo-oct-2-ulosonic acid |
| a-D-3,7dlyxOct?-ulosonic | 1 | 1 | 2 variants possible; use an icon → a?do??do 02011200 | |||
| 4,7anhKdo | oct* | ket | 10 | 10 | A?d1122h_4-700211112 | 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| ?-4,7anhKdo? 4,7anhKdoa | 6 4 | 6 4 | 3 variants possible; use an icon → a?dx??xo 0x011220[CH2](O)[C@@H](O2)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) axdxooxo 00011220 | |||
| 4,8anhKdo | oct* | ket | 6 | 6 | A?d1122h_4-800211112 | 4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid |
| 4,8anhKdoa ?-4,8anhKdo? a-4,8anhKdop | 4 1 1 | 4 1 1 | [CH2](O2)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2[CH2][C](=O)[C](=O)(O) axdxooox 000112203 variants possible; use an icon → a?dx??ox 0x011220[CH2](O2)[C@@H](O)[C@@H](O1)[C@H](O)[C@H]2[CH2][C@@](O)1[C](=O)(O) aodxodox 02011220 | |||
| Des | oct* | ald | 0 | 0 | ?21d2m_3*NC/2C11121333 | 3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine) |
| no configuration variants are populated | Aondoddd (acyclic), oonddddd (pyranose) | |||||
| For | oct* | ald | 2 | 2 | ?dd22m_4*NC/2C12211333 | 4-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose (forosamine) |
| a-Forp | 2 | 2 | [CH3][C@@H](O1)[C@@H](N([CH3])[CH3])[CH2][CH2][C@@H](O)1 oddndddd 20022000 | |||
| iYer | oct* | ald | 9 | 9 | ?2d12m_4*1C^RC/2O*211201313 | 3,6-dideoxy-4-C-[(R)-1-hydroxyethyl]-D-xylo-hexose (isoyersiniose or yersiniose B) |
| a-iYerp b-iYerp | 6 3 | 6 3 | [CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodxddod 22012020[CH3][C@@H](O1)[C@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodxddod 12012020 | |||
| Kdo | oct* | ket | 4416 | 2940 | A?d1122h00211112 | ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid) |
| a-Kdop ?-Kdo? ?-Kdop a-Kdo? b-Kdop b-Kdo? ?-Kdof b-Kdof a-Kdof | 3120 652 271 250 96 13 9 4 1 | 1904 638 203 227 89 8 9 4 1 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodoo 020112203 variants possible; use an icon → a?do??oo 0x011220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodoo 0x0112202 variants possible; use an icon → a?do??oo 02011220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodoodoo 010112202 variants possible; use an icon → a?do??oo 01011220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C](O)1[C](=O)(O) aododooo 0x011220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)(O) aododooo 01011220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aododooo 02011220 | |||
| Kdo-ol | oct* | ol | 13 | 13 | Axd1122h01211212 | 3-deoxy-D-glycero-D-galacto/talo-octonic acid (Kdo alditol, any of the two isomers) |
| Kdo-ol | 13 | 13 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2][CH](O)[C](=O)(O) aodooooo 0x011220 | |||
| Kdo8N | oct* | ket | 24 | 24 | A?d1122h_8*N00211112 | 8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid |
| a-Kdop8N a-Kdo?8N ?-Kdop8N ?-Kdo?8N | 20 2 1 1 | 20 2 1 1 | [CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodon 020112202 variants possible; use an icon → a?do??on 02011220[CH2](N)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH2][C](O)1[C](=O)(O) aodoodon 0x0112203 variants possible; use an icon → a?do??on 0x011220 | |||
| Ko | oct* | ket | 185 | 185 | A?11122h00111112 | ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid) |
| a-Kop ?-Kop a-Ko? ?-Ko? | 175 6 2 2 | 175 6 2 2 | [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@](O)1[C](=O)(O) aoooodoo 02111220[CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C](O)1[C](=O)(O) aoooodoo 0x1112202 variants possible; use an icon → a?oo??oo 021112203 variants possible; use an icon → a?oo??oo 0x111220 | |||
| LDglcOct-3-ulo | oct* | ket | 1 | 1 | h2?1221h21011112 | L-glycero-D-gluco-3-octulose (3-8 pyranose cycle) |
| a-LDglcOctp-3-ulo | 1 | 1 | [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)1[C@@H](O)[CH2](O) oooooodo 22012210 | |||
| Lincose1S6N | oct* | ald | 6 | 6 | a211222m_1*S_6*N11111113 | 6-amino-1,6,8-trideoxy-1-thio-D-erythro-D-galactose (thiolincosamide) |
| a-Lincosep1S6N | 6 | 6 | [CH3][C@H](O)[C@@H](N)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](S)1 hooodnod 22112220 | |||
| Myc | oct* | ald | 0 | 0 | ?2122m_3*NC/2C11111333 | 3-dimethylamino-3,6-dideoxy-D-glucose (mycaminose) |
| no configuration variants are populated | Aonooddd (acyclic), oonodddd (pyranose), ooododdd (furanose) | |||||
| Oct | oct | sug | 0 | 0 | alias: octose | |
| no configuration variants are populated | ???????? (acyclic), ???????? (pyranose), ???????? (furanose) | |||||
| OCT | oct* | sug | 0 | 0 | QQQQQQQQ | superclass: octose |
| no configuration variants are populated | ||||||
| Pau4CHe | oct | ald | 23 | 23 | ?d112m_4*1CC/2O*212101313 | 2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown) |
| a-L-Paup4CHe | 23 | 23 | [CH3][CH](O)[C@@]1(O)[C@H]([CH2])O[C@@H](O)[CH2][C@@H]1O odooddod 102210?0 | |||
| Rhon | oct | ald | 31 | 26 | ?d112m_3*NC/2C12111333 | 3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine) |
| a-L-Rhonp ?-D-Rhonp a-D-Rhonp | 29 1 1 | 24 1 1 | [CH3][C@H](O1)[C@@H](O)[C@@H](N([CH3])[CH3])[CH2][C@H](O)1 odnodddd 10221000[CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][CH](O)1 odnodddd x0112000[CH3][C@@H](O1)[C@H](O)[C@H](N([CH3])[CH3])[CH2][C@@H](O)1 odnodddd 20112000 | |||
| TrioxacarcinoseB | oct* | ald | 5 | 5 | ?d121m_4*CC/2=O12101303 | 2,6-dideoxy-4C-acetyl-L-xylo-hexose (trioxacarcinose B, quinovose B) |
| a-TrioxacarcinoseBp | 5 | 5 | [CH3][C@H](O1)[C@](O)([C](=O)[CH3])[C@H](O)[CH2][C@H](O)1 odooddxd 20112000 | |||
| Yer | oct* | ald | 27 | 25 | ?2d12m_4*1C^SC/2O*211201313 | 3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A) |
| a-Yerp b-Yerp a-Yer? b-Yer? | 13 10 3 1 | 12 10 2 1 | [CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodxddod 22012010[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodxddod 12012010[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odx?dod 22012010[CH3][C@@H](O1)[C@]([C@@H](O)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odx?dod 12012010 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 1,6anhMur | non* | ald | 7 | 7 | ?2122h_1-6_2*N_3*OC^RCO/4=O/3C111112103 | 1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid) |
| ?-1,6anhMurp ?-1,6anhMur? b-1,6anhMurp | 3 3 1 | 3 3 1 | [CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]21 dnxodddad x212200102 variants possible; use an icon → dnx??ddad x21220010[CH2](O2)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H]21 dnxodddad 121220010 | |||
| 4eLeg | non* | ket | 15 | 15 | A?d11122m_5*N_7*N002111113 | 4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic) |
| a-4eLegp a-4eLeg? ?-4eLegp b-4eLeg? ?-4eLeg? b-4eLegp | 8 2 2 1 1 1 | 8 2 2 1 1 1 | [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020111220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod 020111220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0111220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod 0101112202 variants possible; use an icon → a?don?nod 0x0111220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010111220 | |||
| 8eAci | non* | ket | 4 | 4 | A?d21112m_5*N_7*N002111113 | 8-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic) |
| a-8eAcip ?-8eAcip b-8eAcip | 2 1 1 | 2 1 1 | [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010211120[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0211120[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020211120 | |||
| 8eLeg | non* | ket | 68 | 66 | A?d21121m_5*N_7*N002111113 | 8-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic) |
| a-8eLegp b-8eLegp ?-8eLegp ?-8eLeg? b-8eLeg? | 52 6 5 4 1 | 51 6 5 4 1 | [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020211210[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010211210[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x02112102 variants possible; use an icon → a?don?nod 0x0211210[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod 010211210 | |||
| 8ePse | non* | ket | 4 | 4 | A?d22112m_5*N_7*N002111113 | 8-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic) |
| ?-8ePsep b-8ePsep | 2 2 | 2 2 | [CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0221120[CH3][C@@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020221120 | |||
| Aci | non* | ket | 5 | 5 | A?d21111m_5*N_7*N002111113 | acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic) |
| a-Acip ?-Acip | 4 1 | 4 1 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010211110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0211110 | |||
| Caryose | non* | ald | 26 | 6 | ?1d61215m_4-8112011103 | 4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose |
| b-Caryosep b-Caryose? ?-Caryose? | 22 3 1 | 4 1 1 | [CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 oododoood 110212110[CH3][C@]2(O)[C@H](O)[C@@H](O)[C@H](O1)[C@@]2(O)[CH2][C@H](O)[C@H](O)1 ?odo?oood 1102121102 variants possible; use an icon → ?odo?oood x10212110 | |||
| DD3,9dgulNon5N7N-ulosonic | non* | ket | 0 | 0 | A?d22122m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid |
| no configuration variants are populated | axdononod (acyclic), aodondnod (pyranose) | |||||
| DD3,9dmanNon5N7N-ulosonic | non* | ket | 1 | 1 | A?d11222m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-manno-non-2-ulosonic acid |
| a-DD3,9dmanNonp5N7N-ulosonic | 1 | 1 | [CH3][C@@H](O)[C@@H](N)[C@@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020112220 | |||
| DD3,9dthraltNon-onic | non* | opn | 4 | 4 | A1d22212m012111113 | 3,9-dideoxy-D-threo-D-altro-nononic acid |
| DD3,9dthraltNon-onic | 4 | 4 | [CH3][C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C](=O)(O) aodoooood 010222120 | |||
| DD3dgalNon5N-2-ulo | non* | ket | 7 | 4 | h?d21122h_5*N202111112 | 3,5-dideoxy-5-amino-D-glycero-D-galactulose |
| a-DD3dgalNonp5N-2-ulo | 7 | 4 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[CH2](O) oodondooo 020211220 | |||
| DL3,9dgalNon5N7N-ulosonic | non* | ket | 21 | 21 | A?d12212m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid |
| a-DL3,9dgalNonp5N7N-ulosonic b-DL3,9dgalNon?5N7N-ulosonic ?-DL3,9dgalNon?5N7N-ulosonic a-DL3,9dgalNon?5N7N-ulosonic b-DL3,9dgalNonp5N7N-ulosonic ?-DL3,9dgalNonp5N7N-ulosonic | 9 4 3 2 2 1 | 9 4 3 2 2 1 | [CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010122120[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod 020122120[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) a?don?nod 0x0122120[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod 010122120[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020122120[CH3][C@@H](O)[C@H](N)[C@@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0122120 | |||
| DL3,9dglcNon5N7N-ulosonic | non* | ket | 7 | 7 | A?d12112m_5*N_7*N002111113 | 7-amino-8-epifusaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic) |
| b-DL3,9dglcNonp5N7N-ulosonic | 7 | 7 | [CH3][C@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)N)O aodondnod 020121120 | |||
| Fus | non* | ket | 6 | 6 | A?d12111m_5*N002111113 | fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic) |
| b-Fusp | 6 | 6 | [CH3][C@@H]([C@@H]([C@@H]1O[C@@]([C](O)=O)([CH2][C@H]([C@@H]1N)O)O)O)O aodondood 020121110 | |||
| iMur | non* | ald | 2 | 2 | ?2122h_2*N_3*OC^SCO/4=O/3C111112103 | 2-amino-3-[(S)-1-carboxyethyl]-2-deoxy-D-glucose (isomuramic acid) |
| b-iMurp | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 onxododad 121220020 | |||
| Kdn | non* | ket | 55 | 44 | A?d21122h002111112 | ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Kdnp b-Kdnp b-Kdn? ?-Kdnp ?-Kdn? | 26 23 4 1 1 | 26 23 4 1 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodoodooo 020211220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodoodooo 0102112202 variants possible; use an icon → a?do??ooo 010211220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodoodooo 0x02112203 variants possible; use an icon → a?do??ooo 0x0211220 | |||
| LD3,9dtalNon5N7N-ulosonic | non* | ket | 3 | 3 | A?d11121m_5*N_7*N002111113 | 4,8-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonic |
| ?-LD3,9dtalNonp5N7N-ulosonic a-LD3,9dtalNonp5N7N-ulosonic b-LD3,9dtalNonp5N7N-ulosonic | 1 1 1 | 1 1 1 | [CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0111210[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020111210[CH3][C@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010111210 | |||
| Leg | non* | ket | 82 | 80 | A?d21122m_5*N_7*N002111113 | legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Legp b-Legp b-Leg? ?-Leg? a-Leg? ?-Legp | 58 12 5 4 2 1 | 57 12 5 4 2 1 | [CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020211220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 010211220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod 0102112202 variants possible; use an icon → a?don?nod 0x0211220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod 020211220[CH3][C@@H](O)[C@@H](N)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0211220 | |||
| Leg8N | non* | ket | 1 | 1 | A?d21122m_5*N_7*N_8*N002111113 | 8N-legionaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-D-glycero-D-galacto-non-2-ulosonic) |
| ?-Leg?8N | 1 | 1 | 2 variants possible; use an icon → a?don?nnd 000211220 | |||
| Lincose1SMe6N | non* | ald | 0 | 0 | a211222m_1*SC_6*N111111133 | 6-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide) |
| no configuration variants are populated | hooodnodd (pyranose), hoodonodd (furanose) | |||||
| LL3,9dglcNon5N7N-ulosonic | non* | ket | 1 | 1 | A?d12111m_5*N_7*N002111113 | 5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-gluco-nonulosonic acid |
| ?-LL3,9dglcNonp5N7N-ulosonic | 1 | 1 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0121110 | |||
| Mur | non* | ald | 140 | 108 | ?2122h_2*N_3*OC^RCO/4=O/3C111112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid) |
| b-Murp ?-Mur? ?-Murp a-Murp b-Mur? Mura a-Mur? | 66 29 20 14 5 4 2 | 49 25 16 14 5 4 2 | [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@H](O)1 onxododad 1212200103 variants possible; use an icon → ?nx??odad x21220010[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH](O)1 onxododad x21220010[CH2](O)[C@@H](O1)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[C@@H](O)1 onxododad 2212200102 variants possible; use an icon → ?nx??odad 121220010[CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH]=O Anxooodad 0212200102 variants possible; use an icon → ?nx??odad 221220010 | |||
| Mur-lactam | non* | ald | 18 | 13 | ?2122h_2*N_3*OC^RCO/4=O/3C_2-8111112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose d-lactam (muramic acid lactam) |
| b-Murp-lactam | 18 | 13 | [CH3][C@H]1O[C@H]2[C@H](O)[C@@H]([CH2]O)O[C@@H](O)[C@@H]2N[C]1=O onxododad 121220010 | |||
| Mur-ol | non* | ol | 7 | 7 | h2122h_2*N_3*OC^RCO/4=O/3C211112103 | 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucitol (muramic alditol) |
| Mur-ol | 7 | 7 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O[C@H]([CH3])[C](=O)O)[C@@H](N)[CH2](O) onxoooxad 021220010 | |||
| Neu | non* | ket | 694 | 524 | A?d21122h_5*N002111112 | neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic) |
| a-Neup ?-Neup a-Neu? b-Neup ?-Neu? b-Neu? | 660 13 9 7 4 1 | 495 12 6 7 4 1 | [CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondooo 020211220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondooo 0x0211220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?ooo 020211220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondooo 0102112202 variants possible; use an icon → a?don?ooo 0x0211220[CH2](O)[C@@H](O)[C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?ooo 010211220 | |||
| NON | non* | sug | 0 | 0 | QQQQQQQQQ | superclass: nonose |
| no configuration variants are populated | ||||||
| Non | non | sug | 0 | 0 | alias: nonose | |
| no configuration variants are populated | ????????? (acyclic), ????????? (pyranose), ????????? (furanose) | |||||
| Pse | non* | ket | 191 | 181 | A?d22111m_5*N_7*N002111113 | pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic) |
| b-Psep a-Psep ?-Pse? b-Pse? a-Pse? ?-Psep | 94 58 15 8 8 8 | 90 57 15 6 6 8 | [CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnod 020221110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnod 0102211102 variants possible; use an icon → a?don?nod 0x0221110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) a?don?nod 020221110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) a?don?nod 010221110[CH3][C@H](O)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C](O)1[C](=O)(O) aodondnod 0x0221110 | |||
| Pse8N | non* | ket | 2 | 2 | A?d22111m_5*N_7*N_8*N002111113 | 8N-pseudaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-L-glycero-L-manno-non-2-ulosonic) |
| b-Psep8N a-Psep8N | 1 1 | 1 1 | [CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@@](O)1[C](=O)(O) aodondnnd 020221110[CH3][C@H](N)[C@H](N)[C@H](O1)[C@@H](N)[C@@H](O)[CH2][C@](O)1[C](=O)(O) aodondnnd 010221110 | |||
| Shewanellose | non* | ald | 7 | 7 | ?2112m_2*NCC/3=O_4*1CCCN/4=O/3O*2/3O*3111013200 | 2-acetamido-4-C-(3'-carboxamide-2',2'-dihydroxypropyl)-2,6-dideoxy-D-galactose |
| b-Shewanellosef b-Shewanellosep | 4 3 | 4 3 | [CH3][C@@H](O)[C@]([CH2][C](=O)[C](=O)N)(O1)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1 onododdon 121120000[CH3][C@@H](O1)[C@]([CH2][C](=O)[C](=O)N)(O)[C@H](O)[C@@H](NC(=O)C)[C@H](O)1 onoodddon 121120000 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| Bradyrhizose | dec* | ald | 4 | 3 | ?2112d212m_4-9_8*C1110121013 | 4,9-cyclo-6-deoxy-8C-methyl-D-xylo-D-galacto-nonose (bradyrhizose) |
| a-Bradyrhizosep a-Bradyrhizose? | 3 1 | 2 1 | [C@@H]2(O)[C@@]([CH3])(O)[C@H](O)[CH2][C@@H](O1)[C@]2(O)[C@H](O)[C@@H](O)[C@@H](O)1 ooooddoood 22112021202 variants possible; use an icon → ?oo??doood 2211202120 | |||
| DEC | dec* | sug | 0 | 0 | QQQQQQQQQQ | superclass: decose |
| no configuration variants are populated | ||||||
| Erwiniose | dec* | ald | 10 | 9 | ?2d21d2m_4*1C^RC/2O*21120121313 | 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose |
| b-Erwiniose? a-Erwiniose? | 8 2 | 8 1 | [CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 ?odoodod?d 1202102020[CH3][C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 ?odoodod?d 2202102020 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| Hikose4N | und* | ald | 0 | 0 | ?212221122h_4*N11111111112 | 4-deoxy-4amino-D-glycero-D-galacto-D-gluco-undecose (hikosamine) |
| no configuration variants are populated | Aoonooooooo (acyclic), ooondoooooo (pyranose) | |||||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| Caryophyllose | dod* | ald | 25 | 18 | ?2d21d222m_4*1C^RC/2O*2112012111313 | 3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose |
| a-Caryophyllosep b-Caryophyllosep ?-Caryophyllosep ?-Caryophyllose? Caryophyllosea | 19 2 2 1 1 | 13 2 2 1 1 | [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@@H](O)1 oodoodoooddd 220210222020[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[C@H](O)1 oodoodoooddd 120210222020[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O1)[CH3])(O)[CH2][C@@H](O)[CH](O)1 oodoodoooddd x202102220202 variants possible; use an icon → ?odoodoood?d x20210222020[CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][C@H](O)[C@@]([C@H](O)[CH3])(O)[CH2][C@@H](O)[CH]=O Aodoodooodod 020210222020 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 10b1C19 | mva | lip | 10 | 9 | *OCCCCCCCCCC^XCCCCCCCC/12C/3=O0222222221222222233 | tuberculostearic acid (10-methyl-octadecanoic acid) |
| ?-10b1C19 R-10b1C19 | 9 1 | 8 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd 0000000004000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd 0000000002000000000 | |||
| 17HOC18={c9,c12,c15} | mva | lip | 3 | 3 | *OCCCCCCCCC=^ZCCC=^ZCCC=^ZCCC/19O*17/3=O022222221121121113 | 17-hydroxy-9Z,12Z,15Z-octadecatrienoic acid |
| ?-17HOC18={c9,c12,c15} | 3 | 3 | [CH3][CH](O)[CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdDDod 00000000xx0xx0xx40 | |||
| 17HOLin | mva | lip | 14 | 14 | *OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/022222221121122213 | 17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid) |
| ?-17HOLin R-17HOLin | 12 2 | 12 2 | [CH3][CH](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdddod 00000000xx0xx00040 [CH3][C@@H](O)[CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdddod 00000000xx0xx00020 | |||
| 2b14b1C22={2} | mva | lip | 1 | 1 | *OCC=^XCC^XCCCCCCCCCCCCCCCC/6C/4C/3=O0011222222222222222333 | 2,4-dimethyl-eicos-2-enoic acid |
| ?-2b14b1C22={2} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O aDDddddddddddddddddddd 0xx4000000000000000000 | |||
| 2b14b1C22={t2} | mva | lip | 1 | 1 | *OCC=^ECC^XCCCCCCCCCCCCCCCC/6C/4C/3=O0011222222222222222333 | 2,4-dimethyl-eicos-2E-enoic acid |
| S-2b14b1C22={t2} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H]([CH3])/[CH]=[C]([CH3])/[C](=O)O aDDddddddddddddddddddd 0xx1000000000000000000 | |||
| 2b14b1Pam | mva* | lip | 12 | 5 | *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O0121222222222333 | 2,4-dimethyl-tetradecanoic acid |
| 2b14b1Pam | 12 | 5 | [CH3][CH2][CH2][C@H][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[C](=O)O addddddddddddddd 0x0x000000000000 | |||
| 3oxoMyr | mva* | lip | 30 | 23 | *OCCCCCCCCCCCCCC/5=O/3=O02022222222223 | 3-oxo-tetradecanoic acid |
| 3oxoMyr | 30 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)[CH2][C](=O)O addddddddddddd 00000000000000 | |||
| 9b1Ach | mva | lip | 1 | 1 | *OCCCCCCCCC^XCCCCCCCCCC/11C/3=O02222222122222222233 | 9-methyl-nonadecanoic acid |
| ?-9b1Ach | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddd 00000000400000000000 | |||
| Ac | mva* | 24815 | 11487 | *OCC/3=O03 | acetic acid | |
| Ac | 24815 | 11487 | [CH3][C](=O)O ad 00 | |||
| Ach | mva* | lip | 11 | 11 | *OCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222223 | arachidic acid (icosanoic acid) |
| Ach | 11 | 11 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddd 00000000000000000000 | |||
| aiC15 | mva | lip | 15 | 10 | *OCCCCCCCCCCCC^XCC/14C/3=O022222222221233 | anteiso-pentadecanoic acid |
| ?-aiC15 | 15 | 10 | [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd 000000000004000 | |||
| aiMar | mva | lip | 13 | 7 | *OCCCCCCCCCCCCCCC^XCC/16C/3=O02222222222221233 | anteiso-heptadecanoic acid |
| ?-aiMar | 13 | 7 | [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddd 00000000000004000 | |||
| aiPam | mva | lip | 1 | 1 | *OCCCCCCCCCCCCC^XCC/15C/3=O0222222222221233 | anteisopalmitic acid |
| ?-aiPam | 1 | 1 | [CH3][CH2][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd 0000000000004000 | |||
| aiVl | mva | lip | 78 | 68 | *OCC^XCC/3=O/4C01233 | anteisovaleric acid (2-methyl-butyric acid) |
| S-aiVl ?-aiVl | 48 30 | 38 30 | [CH3][CH2][C@H]([CH3])[C](=O)O adddd 01000 [CH3][CH2][CH]([CH3])[C](=O)O adddd 04000 | |||
| ALK | mva* | alk | 86 | 78 | @ALKYL | superclass: alcohol residue (alkyl) |
| ALK | 86 | 78 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| Allyl | mva* | 81 | 81 | *OCC=C212 | allyl alcohol | |
| Allyl | 81 | 81 | [CH2]=[CH][CH2]O oDD 000 | |||
| aLnn | mva* | lip | 20 | 13 | *OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/022222221121121123 | (9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid) |
| aLnn | 20 | 13 | [CH3][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDdDDdd 00000000xx0xx0xx00 | |||
| Am | mva* | 234 | 218 | *OCC/3=N13 | acetimidic acid (HO-C(=NH)-CH3) | |
| Am | 234 | 218 | [CH3][C](=N)O ad 00 | |||
| Ang | mva* | lip | 48 | 45 | *OCC=^ZCC/4C/3=O00133 | angelic acid ((Z)-2-methylbut-2-enoic acid) |
| Ang | 48 | 45 | [CH3]/[CH]=[C]([CH3])[C](=O)O aDDdd 0xx00 | |||
| Beh | mva* | lip | 13 | 12 | *OCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222223 | behenic acid (docosanoic) |
| Beh | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddd 0000000000000000000000 | |||
| Bn | mva* | 34 | 34 | *OC(CC^ZCC^ZCC^Z$4)0111112 | benzoic alcohol | |
| Bn | 34 | 34 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2]O DDDDDDo 0000000 | |||
| Bu | mva* | alk | 18 | 18 | *OCCCC2223 | butanol |
| Bu | 18 | 18 | [CH3][CH2][CH2][CH2]O oddd 0000 | |||
| But | mva* | lip | 36 | 36 | *OCCCC/3=O0223 | butyric acid |
| But | 36 | 36 | [CH3][CH2][CH2][C](=O)O addd 0000 | |||
| Bz | mva* | 172 | 149 | *OC(CC^ZCC^ZCC^Z$4)/3=O0111110 | benzoic acid | |
| Bz | 172 | 149 | [CH]1=[CH][CH]=[CH][CH]=[C]1[C](=O)O DDDDDDa 0000000 | |||
| C10={2} | mva* | lip | 2 | 2 | *OC=^XCCCCCCCCCCC/3=O0112222223 | dec-2-enoic acid |
| C10={2} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][C](=O)O aDDddddddd 0xx0000000 | |||
| C12={5} | mva* | lip | 13 | 12 | *OCCCCC=^XCCCCCCC/3=O022211222223 | dodec-5-enoic acid |
| C12={5} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddd 0000xx000000 | |||
| C12={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCC/3=O022221122223 | dodec-6-enoic acid |
| C12={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddd 00000xx00000 | |||
| C12={t6} | mva* | lip | 3 | 3 | *OCCCCCC=^ECCCCCC/3=O022221122223 | dodec-6E-enoic acid |
| C12={t6} | 3 | 3 | [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][C](=O)O addddDDddddd 00000xx00000 | |||
| C13={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCC/3=O0222211222223 | tridec-6-enoic acid |
| C13={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddd 00000xx000000 | |||
| C13 | mva* | lip | 8 | 6 | *OCCCCCCCCCCCCC/3=O0222222222223 | tridecanoic acid |
| C13 | 8 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd 0000000000000 | |||
| C14={5} | mva* | lip | 3 | 3 | *OCCCCC=^XCCCCCCCCC/3=O02221122222223 | tetradec-5-enoic acid |
| C14={5} | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddddd 0000xx00000000 | |||
| C14={6} | mva* | lip | 4 | 3 | *OCCCCCC=^XCCCCCCCC/3=O02222112222223 | tetradec-6-enoic acid |
| C14={6} | 4 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddd 00000xx0000000 | |||
| C14={7} | mva* | lip | 13 | 12 | *OCCCCCCC=^XCCCCCCC/3=O02222211222223 | tetradec-7-enoic acid |
| C14={7} | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddDDdddddd 000000xx000000 | |||
| C14={8} | mva* | lip | 2 | 2 | *OCCCCCCCC=^XCCCCCC/3=O02222221122223 | tetradec-8-enoic acid |
| C14={8} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddDDddddd 0000000xx00000 | |||
| C15={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCC/3=O022211222222223 | pentadec-5-enoic acid |
| C15={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDddddddddd 0000xx000000000 | |||
| C15={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCC/3=O022221122222223 | pentadec-6-enoic acid |
| C15={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddddd 00000xx00000000 | |||
| C15 | mva* | lip | 33 | 26 | *OCCCCCCCCCCCCCCC/3=O022222222222223 | pentadecanoic acid |
| C15 | 33 | 26 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd 000000000000000 | |||
| C16={11} | mva* | lip | 6 | 6 | *OCCCCCCCCCCC=^XCCCCC/3=O0222222222112223 | hexadec-11-enoic acid |
| C16={11} | 6 | 6 | [CH3][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddd 0000000000xx0000 | |||
| C16={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCCC/3=O0222112222222223 | hexadec-5-enoic acid |
| C16={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddddddd 0000xx0000000000 | |||
| C16={6} | mva* | lip | 5 | 5 | *OCCCCCC=^XCCCCCCCCCC/3=O0222211222222223 | hexadec-6-enoic acid |
| C16={6} | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddd 00000xx000000000 | |||
| C16={?,?,?} | mva* | lip | 3 | 3 | @C16{=,=,=}0??????????????3 | hexadecatrienoic acid |
| C16={?,?,?} | 3 | 3 | a??????????????? 0xxxxxxxxxxxxxxx | |||
| C16={?,?} | mva* | lip | 17 | 15 | @C16{=,=}0??????????????3 | hexadecadienoic acid |
| C16={?,?} | 17 | 15 | a??????????????? 0xxxxxxxxxxxxxxx | |||
| C16={c7,c10,c13} | mva* | lip | 2 | 2 | *OCCCCCCC=^ZCCC=^ZCCC=^ZCCC/3=O0222221121121123 | cis-7,10,13-hexadecatrienoic acid |
| C16={c7,c10,c13} | 2 | 2 | [CH3][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddDDdDDdDDdd 000000xx0xx0xx00 | |||
| C16={t2,c9} | mva* | lip | 7 | 7 | *OCC=^ECCCCCCC=^ZCCCCCCC/3=O0112222211222223 | trans-2-cis-9-hexadecadienoic acid |
| C16={t2,c9} | 7 | 7 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C](=O)O aDDdddddDDdddddd 0xx00000xx000000 | |||
| C16={t2,t4,c9} | mva* | lip | 2 | 2 | *OCC=^ECC=^ECCCCC=^ZCCCCCCC/3=O0111122211222223 | trans-2,4-cis-9-hexadecatrienoic acid |
| C16={t2,t4,c9} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[C](=O)O aDDDDdddDDdddddd 0xxxx000xx000000 | |||
| C17={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCCCC/3=O02221122222222223 | heptadec-5-enoic acid |
| C17={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDddddddddddd 0000xx00000000000 | |||
| C17={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCCCC/3=O02222112222222223 | heptadec-6-enoic acid |
| C17={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdddddddddd 00000xx0000000000 | |||
| C18={5} | mva* | lip | 2 | 2 | *OCCCCC=^XCCCCCCCCCCCCC/3=O022211222222222223 | octadec-5-enoic acid |
| C18={5} | 2 | 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdddddddddddd 0000xx000000000000 | |||
| C18={6} | mva* | lip | 1 | 1 | *OCCCCCC=^XCCCCCCCCCCCC/3=O022221122222222223 | octadec-6-enoic acid |
| C18={6} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDddddddddddd 00000xx00000000000 | |||
| C18={?,?,?,?} | mva* | lip | 1 | 1 | @C18{=,=,=,=}0????????????????3 | octadecatetraenoic acid |
| C18={?,?,?,?} | 1 | 1 | a????????????????? 0xxxxxxxxxxxxxxxxx | |||
| C18={?} | mva* | lip | 37 | 36 | @C18{=}0????????????????3 | octadecenoic acid |
| C18={?} | 37 | 36 | a????????????????? 0xxxxxxxxxxxxxxxxx | |||
| C18={t2,t4,t6,c11} | mva* | lip | 8 | 8 | *OCC=^ECC=^ECC=^ECCCCC=^ZCCCCCCC/3=O/011111122211222223 | 2,4,6-trans-11-cis-octadecatetraenoic acid |
| C18={t2,t4,t6,c11} | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2]/[CH]=[CH]/[CH]=[CH]/[CH]=[CH]/[C](=O)O aDDDDDDdddDDdddddd 0xxxxxx000xx000000 | |||
| C18={t5,t8,t11,t14} | mva* | lip | 1 | 1 | *OCCCCC=^ECCC=^ECCC=^ECCC=^ECCCC/3=O/022211211211211223 | trans-5,8,11,14-octadecatetraenoic acid |
| C18={t5,t8,t11,t14} | 1 | 1 | [CH3][CH2][CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2]/[CH]=[CH]/[CH2][CH]=[CH][CH2][CH2][CH2][C](=O)O adddDDdDDdDDdDDddd 0000xx0xx0xx0xx000 | |||
| C18={t9} | mva* | lip | 19 | 17 | *OCCCCCCCCC=^ECCCCCCCCC/3=O/022222221122222223 | trans-9-octadecenoic acid |
| C18={t9} | 19 | 17 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddd 00000000xx00000000 | |||
| C18c{9,11} | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCC/12C$11/3=O022222221212222223 | cyclo-9,11-octadecanoic acid |
| no configuration variants are populated | addddddddddddddddd (acyclic) | |||||
| C19 | mva* | lip | 7 | 7 | *OCCCCCCCCCCCCCCCCCCC/3=O0222222222222222223 | nonadecanoic acid |
| C19 | 7 | 7 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd 0000000000000000000 | |||
| C19c{9,11} | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCC/12C$11/3=O0222222212122222223 | 9,11-cyclo-nonadecanoic acid |
| C19c{9,11} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]1[CH2][CH]1[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddd 00000000x0x00000000 | |||
| C23={c14} | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O02222222222221122222223 | cis-14-tricosenoic acid |
| C23={c14} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddDDdddddddd 0000000000000xx00000000 | |||
| C25={c16} | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O0222222222222221122222223 | cis-16-pentacosenoic acid |
| C25={c16} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddDDdddddddd 000000000000000xx00000000 | |||
| Ccr | mva* | lip | 7 | 7 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222223 | carboceric acid (heptacosanoic acid) |
| Ccr | 7 | 7 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddd 000000000000000000000000000 | |||
| cdPam | mva* | lip | 13 | 12 | *OCCCCCCCCC=^ZCCCCCCC/3=O0222222211222223 | cis-palmitoleic (hexadecenoic) acid |
| cdPam | 13 | 12 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddd 00000000xx000000 | |||
| Ceroplastic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222222223 | ceroplastic acid (pentatriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddddd (acyclic) | |||||
| Cm | mva* | 204 | 176 | *NCO/3=O | carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm) | |
| Cm | 204 | 176 | [C](=O)(O)N ? 0 | |||
| Crt | mva* | lip | 28 | 25 | *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222223 | cerotic acid (hexacosanoic acid) |
| Crt | 28 | 25 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddd 00000000000000000000000000 | |||
| cVac | mva* | lip | 21 | 21 | *OCCCCCCCCCCC=^ZCCCCCCC/3=O022222222211222223 | cis-vaccenic (cis-11-octadecenoic) acid |
| cVac | 21 | 21 | [CH3][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddddd 0000000000xx000000 | |||
| d2Ach | mva* | lip | 0 | 0 | *OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O02222221121122222223 | 8,11-icosadienoic acid |
| no configuration variants are populated | addddddDDdDDdddddddd (acyclic) | |||||
| Dce | mva* | lip | 13 | 13 | *OCCCCCCCCC=C0222222212 | dec-9-enoic acid |
| Dce | 13 | 13 | [CH2]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDD 00000000xx | |||
| Dco | mva* | lip | 97 | 72 | *OCCCCCCCCCC/3=O0222222223 | capric acid (decanoic acid) |
| Dco | 97 | 72 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddd 0000000000 | |||
| Dec | mva* | alk | 11 | 11 | *OCCCCCCCCCC2222222223 | decanol |
| Dec | 11 | 11 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddd 0000000000 | |||
| Dod | mva* | alk | 19 | 19 | *OCCCCCCCCCCCC222222222223 | dodecanol |
| Dod | 19 | 19 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddddd 000000000000 | |||
| dPam | mva* | lip | 22 | 22 | *OCCCCCCCCC=^XCCCCCCC/3=O0222222211222123 | palmitoleic acid (hexadecenoic acid) |
| dPam | 22 | 22 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddd 00000000xx000000 | |||
| eSte | mva* | lip | 0 | 0 | *OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/022222221111112223 | eleostearic acid (9,11,13-octadecatrienoic acid) |
| no configuration variants are populated | adddddddDDDDDDdddd (acyclic) | |||||
| Et | mva* | alk | 46 | 46 | *OCC23 | ethanol |
| Et | 46 | 46 | [CH3][CH2]O od 00 | |||
| F | mva* | 20 | 3 | *F | fluorine | |
| F | 20 | 3 | [1FH] a 0 | |||
| Fo | mva* | 217 | 162 | *OC=O | formic acid | |
| Fo | 217 | 162 | [CH](=O)O a 0 | |||
| Geddic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222222222223 | geddic acid (tetratriacontanoic acid) |
| no configuration variants are populated | addddddddddddddddddddddddddddddddd (acyclic) | |||||
| gLnn | mva* | lip | 1 | 1 | *OCCCCCC=^XCCC=^XCCC=^XCCCCCC/3=O/022221121121122223 | (6,9,12)-linolenic acid (6,9,12-octadecatrienoic acid) |
| gLnn | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH]=[CH][CH2][CH2][CH2][CH2][C](=O)O addddDDdDDdDDddddd 00000xx0xx0xx00000 | |||
| Hp | mva* | alk | 0 | 0 | *OCCCCCCC2222223 | heptanol |
| no configuration variants are populated | odddddd (acyclic) | |||||
| Hx | mva* | alk | 5 | 5 | *OCCCCCC222223 | hexanol |
| Hx | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2]O oddddd 000000 | |||
| Hxo | mva* | lip | 59 | 39 | *OCCCCCC/3=O022223 | hexanoic acid |
| Hxo | 59 | 39 | [CH3][CH2][CH2][CH2][CH2][C](=O)O addddd 000000 | |||
| iBut | mva* | lip | 59 | 38 | *OCCC/4C/3=O0133 | isobutyric acid |
| iBut | 59 | 38 | [CH3][CH]([CH3])[C](=O)O addd 0000 | |||
| iC13 | mva* | lip | 4 | 3 | *OCCCCCCCCCCCC/13C/3=O0222222222133 | iso-tridecanoic acid |
| iC13 | 4 | 3 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddd 0000000000000 | |||
| iC15 | mva* | lip | 24 | 24 | *OCCCCCCCCCCCCCC/15C/3=O022222222222133 | iso-pentadecanoic acid |
| iC15 | 24 | 24 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddd 000000000000000 | |||
| iPam | mva* | lip | 20 | 14 | *OCCCCCCCCCCCCCCC/16C/3=O0222222222222133 | isopalmitic acid |
| iPam | 20 | 14 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd 0000000000000000 | |||
| iPr | mva* | alk | 3 | 3 | *OCC/3C133 | isopropanol |
| iPr | 3 | 3 | [CH]([CH3])([CH3])O odd 000 | |||
| iVl | mva* | lip | 19 | 19 | *OCCCC/5C/3=O02133 | isovaleric acid |
| iVl | 19 | 19 | [CH3][CH]([CH3])[CH2][C](=O)O adddd 00000 | |||
| Lacceroic | mva* | lip | 1 | 1 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222223 | lacceroic acid (dotriacontanoic acid) |
| Lacceroic | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddddddddd 00000000000000000000000000000000 | |||
| Lau | mva* | lip | 607 | 485 | *OCCCCCCCCCCCC/3=O022222222223 | lauric acid (dodecanoic acid) |
| Lau | 607 | 485 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddd 000000000000 | |||
| Lig | mva* | lip | 21 | 21 | *OCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222223 | lignoceric acid (tetracosanoic acid) |
| Lig | 21 | 21 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddd 000000000000000000000000 | |||
| Lin | mva* | lip | 31 | 21 | *OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/022222221121122223 | linoleic acid (cis,cis-9,12-octadecadienoic acid) |
| Lin | 31 | 21 | [CH3][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdDDddddd 00000000xx0xx00000 | |||
| Mar | mva* | lip | 37 | 23 | *OCCCCCCCCCCCCCCCCC/3=O02222222222222223 | margaric acid (heptadecanoic acid) |
| Mar | 37 | 23 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddd 00000000000000000 | |||
| Me | mva* | alk | 6335 | 3564 | *OC3 | methanol |
| Me | 6335 | 3564 | [CH3]O o 0 | |||
| Mon | mva* | lip | 8 | 8 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222223 | montanic acid (octacosanoic acid) |
| Mon | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddddddddddddd 0000000000000000000000000000 | |||
| MVA | mva* | 0 | 0 | superclass: any monovalent residue | ||
| no configuration variants are populated | ||||||
| Myr | mva* | lip | 568 | 463 | *OCCCCCCCCCCCCCC/3=O02222222222223 | myristic acid (tetradecanoic acid) |
| Myr | 568 | 463 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddd 00000000000000 | |||
| NFo | mva* | 1 | 1 | *NC=O | formamide (used e.g. in NFo(1-6)aDGalpA) | |
| NFo | 1 | 1 | [CH](=O)N n 0 | |||
| NH2 | mva* | 281 | 185 | *N | ammonia | |
| NH2 | 281 | 185 | [1NH3] n 0 | |||
| Nn | mva* | alk | 1 | 1 | *OCCCCCCCCC222222223 | nonanol |
| Nn | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddd 000000000 | |||
| Nno | mva* | lip | 8 | 5 | *OCCCCCCCCC/3=O022222223 | pelargonic acid (nonanoic acid) |
| Nno | 8 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddd 000000000 | |||
| Oc | mva* | alk | 17 | 17 | *OCCCCCCCC22222223 | octanol |
| Oc | 17 | 17 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddd 00000000 | |||
| Oco | mva* | lip | 64 | 47 | *OCCCCCCCC/3=O02222223 | octanoic acid |
| Oco | 64 | 47 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddd 00000000 | |||
| Ole | mva* | lip | 76 | 64 | *OCCCCCCCCC=^ZCCCCCCCCC/3=O022222221122222223 | oleic acid (cis-9-octadecenoic acid) |
| Ole | 76 | 64 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddd 00000000xx00000000 | |||
| Pam | mva* | lip | 549 | 459 | *OCCCCCCCCCCCCCCCC/3=O0222222222222223 | palmitic acid (hexadecanoic acid) |
| Pam | 549 | 459 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddd 0000000000000000 | |||
| Ph | mva* | 1 | 1 | *O(CC^ZCC^ZCC^Z$3)011111 | phenol | |
| Ph | 1 | 1 | [CH]1=[CH][CH]=[CH][CH]=[C]1(O) ODDDDD 000000 | |||
| PhNO2 | mva* | 5 | 5 | *O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O011011 | @paranitrolhenol~ | |
| PhNO2 | 5 | 5 | [CH]1=[CH][C]([N+]([O-])=O)=[CH][CH]=[C]1(O) ODDxDD 000000 | |||
| Phthi | mva* | lip | 12 | 3 | *OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O001121222222222222222223333 | +C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid) |
| Phthi | 12 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]([CH3])[CH2][CH]([CH3])[CH]=[C]([CH3])[C](=O)O aDDdddddddddddddddddddddddd 0xxx0x000000000000000000000 | |||
| Phyt | mva* | alk | 63 | 32 | *OCCC^XCCCC^XCCCC^XCCCCC/5C/9C/13C/17C22122212221222133333 | phytanol (3,7,11,15-tetramethyl-hexadecanol) |
| Phyt | 63 | 32 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O) oddddddddddddddddddd 00x000x000x000x00000 | |||
| Pp | mva* | 67 | 36 | *OCCC/3=O023 | propanoic acid | |
| Pp | 67 | 36 | [CH3][CH2][C](=O)O add 000 | |||
| Pr | mva* | alk | 57 | 57 | *OCCC223 | propanol |
| Pr | 57 | 57 | [CH3][CH2][CH2]O odd 000 | |||
| Psyllic | mva* | lip | 0 | 0 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223 | psyllic acid (tritriacontanoic acid) |
| no configuration variants are populated | adddddddddddddddddddddddddddddddd (acyclic) | |||||
| Ste | mva* | lip | 193 | 156 | *OCCCCCCCCCCCCCCCCCC/3=O022222222222222223 | stearic acid (octadecanoic acid) |
| Ste | 193 | 156 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddd 000000000000000000 | |||
| tBu | mva* | alk | 2 | 2 | *OCC/3C/3C0333 | tret-butanol |
| tBu | 2 | 2 | [C]([CH3])([CH3])([CH3])O oddd 0000 | |||
| Tig | mva* | lip | 61 | 57 | *OCC=^ECC/4C/3=O00133 | tiglic acid ((E)-2-methylbut-2-enoic acid) |
| Tig | 61 | 57 | [CH3]/[CH]=[C]([CH3])/[C](=O)O aDDdd 0xx00 | |||
| Udo | mva* | lip | 23 | 14 | *OCCCCCCCCCCC/3=O02222222223 | undecanoic acid |
| Udo | 23 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddd 00000000000 | |||
| Und | mva* | alk | 21 | 21 | *OCCCCCCCCCCC22222222223 | undecanol |
| Und | 21 | 21 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O odddddddddd 00000000000 | |||
| Vac | mva* | lip | 29 | 29 | *OCCCCCCCCCCC=^XCCCCCCC/3=O022222222211222223 | vaccenic acid (11-octadecenoic acid) |
| Vac | 29 | 29 | [CH3][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddDDdddddd 0000000000xx000000 | |||
| Vl | mva* | lip | 7 | 7 | *OCCCCC/3=O02223 | valeric acid |
| Vl | 7 | 7 | [CH3][CH2][CH2][CH2][C](=O)O adddd 00000 | |||
| Residue | Size | Type | Abundance | Structures | WURCSProton count / Atom types / Stereocode | Description |
|---|---|---|---|---|---|---|
| 11HOLau | nsu | lip | 8 | 8 | *1OCCCCCCCCCCC^XC/5O*3/3=O022222222213 | 11-hydroxy-dodecanoic acid |
| ?-11HOLau | 8 | 8 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddod 000000000040 | |||
| 13HOBeh | nsu | lip | 12 | 12 | *1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O0222222222221222222223 | 13-hydroxy-docosanoic acid |
| ?-13HOBeh S-13HOBeh | 8 4 | 8 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddoddddddddd 0000000000004000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddoddddddddd 0000000000001000000000 | |||
| 15,16HOPam | nsu | lip | 19 | 19 | *1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O0222222222222212 | 15,16-dihydroxy-hexadecanoic acid |
| ?-15,16HOPam | 19 | 19 | [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddoo 0000000000000040 | |||
| 15HOC16={?,?} | nsu | lip | 1 | 1 | @C16{=,=}0?????????????13 | 15-hydroxy-hexadecadienoic acid |
| ?-15HOC16={?,?} | 1 | 1 | a?????????????od 0xxxxxxxxxxxxx40 | |||
| 15HOC16={?} | nsu | lip | 1 | 1 | @C16{=}0?????????????13 | 15-hydroxy-hexadecenoic acid |
| ?-15HOC16={?} | 1 | 1 | a?????????????od 0xxxxxxxxxxxxx40 | |||
| 15HOPam | nsu | lip | 13 | 13 | *1OCCCCCCCCCCCCCCCC/17O*15/3=O0222222222222213 | 15-hydroxy-hexadecanoic acid |
| ?-15HOPam | 13 | 13 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddod 0000000000000040 | |||
| 16HOPam | nsu* | lip | 3 | 3 | *1OCCCCCCCCCCCCCCCCO*16/3=O0222222222222222 | 16-hydroxy-hexadecanoic acid |
| 16HOPam | 3 | 3 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddo 0000000000000000 | |||
| 16HOPhyt | nsu* | alk | 6 | 3 | *1OCCC^XCCCC^XCCCC^XCCCC^XC/5C/9C/13C/17C/18O*1622122212221222123333 | 3,7,11,15-tetramethyl-hexadecan-1,16-diol |
| 16HOPhyt | 6 | 3 | [CH2](O)[CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2][CH2][CH]([CH3])[CH2][CH2](O) oddddddddddddddodddd 00x000x000x000x00000 | |||
| 17HOBeh | nsu | lip | 10 | 10 | *1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O0222222222222222122223 | 17-hydroxy-docosanoic acid |
| ?-17HOBeh | 10 | 10 | [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddoddddd 0000000000000000400000 | |||
| 17HOC18={?,?} | nsu | lip | 4 | 4 | @C18{=,=}0???????????????13 | 17-hydroxy-octadecadienoic acid |
| ?-17HOC18={?,?} | 4 | 4 | a???????????????od 0xxxxxxxxxxxxxxx40 | |||
| 17HOC18={?} | nsu | lip | 0 | 0 | @C18{=}0???????????????13 | 17-hydroxy-octadecenoic acid |
| no configuration variants are populated | a???????????????od (acyclic) | |||||
| 17HOOle | nsu | lip | 120 | 120 | *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O022222221122222213 | 17-hydroxy-cis-9-octadecenoic acid |
| ?-17HOOle R-17HOOle S-17HOOle | 95 21 4 | 95 21 4 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod 00000000xx00000040 [CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod 00000000xx00000020[CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDddddddod 00000000xx00000010 | |||
| 17HOSte | nsu | lip | 28 | 26 | *1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O022222222222222213 | 17-hydroxy-stearic acid |
| ?-17HOSte S-17HOSte R-17HOSte | 21 4 3 | 20 3 3 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod 000000000000000040 [CH3][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod 000000000000000010[CH3][C@@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddod 000000000000000020 | |||
| 18HOOle | nsu* | lip | 28 | 19 | *1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O022222221122222222 | 18-hydroxy-cis-9-octadecenoic acid |
| 18HOOle | 28 | 19 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddDDdddddddo 00000000xx00000000 | |||
| 18HOSte | nsu* | lip | 3 | 3 | *1OCCCCCCCCCCCCCCCCCC/20O*18/3=O022222222222222222 | 18-hydroxy-stearic acid |
| 18HOSte | 3 | 3 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddddddddddddo 000000000000000000 | |||
| 2,15,16HOPam | nsu | lip | 37 | 37 | *1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O0122222222222212 | 2,15,16-trihydroxy-hexadecanoic acid |
| ?-2,15,16HOPam | 37 | 37 | [CH2](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddoo 04000000000000x0 | |||
| 2,3HOBz | nsu* | 11 | 9 | *7OC(CC^ZCC^ZCC^Z$4)/6O*3/5O*2/3=O0001110 | 2,3-dihydroxybenzoic acid | |
| 2,3HOBz | 11 | 9 | [CH]1=[CH][CH]=[C](O)[C](O)=[C]1[C](=O)O DOODDDa 0000000 | |||
| 2,3HOiMyr | nsu | lip | 2 | 1 | *1OCC^XC^XCCCCCCCCCC/14C/5O*3/4O*2/3=O01122222222133 | 2,3-dihydroxy-iso-tetradecanoic acid |
| ?-2,3HOiMyr | 2 | 1 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[C](=O)O aooddddddddddd 04x00000000000 | |||
| 2,4HO3,3,4MePro-5-oxo | nsu | 4 | 4 | AxCXA-2x_2-5*N*_3*C_3*C_4*C00000333 | 2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline | |
| ?-2,4HO3,3,4MePro-5-oxo | 4 | 4 | [C](=O)1[C]([CH3])(O)[C]([CH3])([CH3])[C](O)(N1C)[C](=O)(O) aodoNddd 040x0000 | |||
| 2,4HOBut | nsu | lip | 169 | 72 | *1OCC^XCCO*4/4O*2/3=O0122 | 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid) |
| S-2,4HOBut R-2,4HOBut | 154 15 | 66 6 | [CH2](O)[CH2][C@H](O)[C](=O)O aodo 0100 [CH2](O)[CH2][C@@H](O)[C](=O)O aodo 0200 | |||
| 27HOMon | nsu | lip | 88 | 80 | *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O0222222222222222222222222213 | 27-hydroxy-octacosanoic acid |
| ?-27HOMon | 88 | 80 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddod 0000000000000000000000000040 | |||
| 27oxoMon | nsu* | lip | 7 | 7 | *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O0222222222222222222222222203 | 27-oxo-octacosanoic acid |
| 27oxoMon | 7 | 7 | [CH3][C](=O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddddddddddddddddddxd 0000000000000000000000000000 | |||
| 2dmyoIno3N | nsu | ino | 13 | 13 | 1d1212_3*N121111 | 2,3-dideoxy-3-amino-myo-inositol (1D or 1L) |
| D-2dmyoIno3N ?-2dmyoIno3N | 8 5 | 8 5 | [C@H](O)1[C@@H](O)[C@H](O)[C@@H](N)[CH2][C@@H](O)1 odnooo 101212 2 variants possible; use an icon → odnooo 303434 | |||
| 2HOAch | nsu | lip | 8 | 8 | *1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222223 | 2-hydroxy-icosanoic acid |
| ?-2HOAch | 8 | 8 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddd 04000000000000000000 | |||
| 2HOaiHxo | nsu | lip | 3 | 3 | *1OCC^XC^XCC/5C/4O*2/3=O011233 | 2-hydroxy-3-methyl-pentanoic acid |
| ?-2HOaiHxo | 3 | 3 | [CH3][CH2][CH]([CH3])[CH](O)[C](=O)O adoddd 04x000 | |||
| 2HOBeh | nsu | lip | 32 | 32 | *1OCC^XCCCCCCCCCCCCCCCCCCCC/4O*2/3=O0122222222222222222223 | 2-hydroxy-docosanoic acid |
| ?-2HOBeh R-2HOBeh | 27 5 | 27 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddddd 0400000000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddddddd 0200000000000000000000 | |||
| 2HOBut | nsu | lip | 4 | 4 | *1OCC^XCC/4O*2/3=O0123 | 2-hydroxybutanoic acid |
| S-2HOBut | 4 | 4 | [CH3][CH2][C@H](O)[C](=O)O aodd 0100 | |||
| 2HOC13 | nsu | lip | 3 | 3 | *1OCC^XCCCCCCCCCCC/4O*3/3=O0122222222223 | 2-hydroxy-tridecanoic acid |
| R-2HOC13 | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddd 0200000000000 | |||
| 2HOC15 | nsu | lip | 8 | 8 | *1OCC^XCCCCCCCCCCCCC/4O*3/3=O012222222222223 | 2-hydroxy-pentadecanoic acid |
| R-2HOC15 ?-2HOC15 | 7 1 | 7 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddd 020000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddd 040000000000000 | |||
| 2HOC16={t3} | nsu | lip | 21 | 21 | *1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O0111222222222223 | 2-hydroxy-trans-3-hexadecenoic acid |
| R-2HOC16={t3} ?-2HOC16={t3} | 14 7 | 14 7 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O aoDDdddddddddddd 02xx000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddd 04xx000000000000 | |||
| 2HOC18={t3} | nsu | lip | 55 | 55 | *1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O011122222222222223 | 2-hydroxy-trans-3-octadecenoic acid |
| R-2HOC18={t3} ?-2HOC18={t3} | 37 18 | 37 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C](=O)O aoDDdddddddddddddd 02xx00000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH](O)[C](=O)O aoDDdddddddddddddd 04xx00000000000000 | |||
| 2HOC25 | nsu | lip | 4 | 4 | *1OCC^XCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O0122222222222222222222223 | 2-hydroxy-pentacosanoic acid |
| ?-2HOC25 | 4 | 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddddddddddddd 0400000000000000000000000 | |||
| 2HOCrt | nsu | lip | 18 | 17 | *1OCC^XCCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222222222223 | 2-hydroxy-hexacosanoic acid |
| ?-2HOCrt | 18 | 17 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddddddddd 04000000000000000000000000 | |||
| 2HOGlt | nsu | 5 | 5 | *1OCC^XCCCO*5/7=O/4O*2/3=O01220 | 2-hydroxyglutaric acid | |
| S-2HOGlt R-2HOGlt | 4 1 | 4 1 | [C](=O)(O)[CH2][CH2][C@H](O)[C](=O)(O) aodda 01000 [C](=O)(O)[CH2][CH2][C@@H](O)[C](=O)(O) aodda 02000 | |||
| 2HOLau | nsu | lip | 87 | 73 | *1OCC^XCCCCCCCCCC/4O*2/3=O012222222223 | 2-hydroxy-dodecanoic acid |
| ?-2HOLau S-2HOLau R-2HOLau | 68 17 2 | 61 11 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddd 040000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddd 010000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddd 020000000000 | |||
| 2HOLig | nsu | lip | 123 | 123 | *1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222222222223 | 2-hydroxy-tetracosanoic acid |
| ?-2HOLig R-2HOLig | 117 6 | 117 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddddddddd 040000000000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddddddddd 020000000000000000000000 | |||
| 2HOMar | nsu | lip | 7 | 7 | *1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O01222222222222223 | 2-hydroxy-margaric acid |
| R-2HOMar ?-2HOMar | 6 1 | 6 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aoddddddddddddddd 02000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aoddddddddddddddd 04000000000000000 | |||
| 2HOMyr | nsu | lip | 62 | 62 | *1OCC^XCCCCCCCCCCCC/4O*2/3=O01222222222223 | 2-hydroxy-tetradecanoic acid |
| ?-2HOMyr S-2HOMyr R-2HOMyr | 45 13 4 | 45 13 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddd 04000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddd 01000000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddd 02000000000000 | |||
| 2HOPam | nsu | lip | 96 | 96 | *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O0122222222222223 | 2-hydroxy-hexadecanoic acid |
| ?-2HOPam R-2HOPam S-2HOPam | 51 43 2 | 51 43 2 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddd 0400000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddd 0200000000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddd 0100000000000000 | |||
| 2HOSte | nsu | lip | 97 | 97 | *1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O012222222222222223 | 2-hydroxy-stearic acid |
| ?-2HOSte R-2HOSte S-2HOSte | 49 47 1 | 49 47 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[C](=O)O aodddddddddddddddd 040000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C](=O)O aodddddddddddddddd 020000000000000000[CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@H](O)[C](=O)O aodddddddddddddddd 010000000000000000 | |||
| 2HOSuc | nsu | 24 | 23 | *1OCC^XCCO*4/6=O/4O*2/3=O0120 | malic acid (2-hydroxysuccinic acid) | |
| ?-2HOSuc S-2HOSuc R-2HOSuc | 12 6 6 | 12 6 5 | [C](=O)(O)[CH2][CH](O)[C](=O)(O) aoda 0400 [C](=O)(O)[CH2][C@H](O)[C](=O)(O) aoda 0100[C](=O)(O)[CH2][C@@H](O)[C](=O)(O) aoda 0200 | |||
| 2NBz | nsu* | 4 | 4 | *7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O0011110 | 2-aminobenzoic acid (anthranilic acid) | |
| 2NBz | 4 | 4 | [CH]1=[CH][CH]=[CH][C](N)=[C]1[C](=O)O DNDDDDa 0000000 | |||
| 3,4,8HOPhet | nsu* | 199 | 199 | *8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*301001122 | 3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol) | |
| 3,4,8HOPhet | 199 | 199 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[CH2][CH2]O DDOODDdo 00000000 | |||
| 3,4HO1,3MePro-5-oxo | nsu | 3 | 3 | AxXxA_2-5*N*/2C_3*C0101033 | 3,4-dihydroxy-N,3-dimethyl-5-oxoproline | |
| D-3,4HO1,3MePro-5-oxo | 3 | 3 | [C](=O)1[CH](O)[C]([CH3])(O)[C@@H](N1C)[C](=O)(O) anooNdd 02xx000 | |||
| 3,4HOBut | nsu | lip | 12 | 12 | *1OCCC^XCO*4/5O*3/3=O0212 | 3,4-dihydroxybutanoic acid |
| ?-3,4HOBut S-3,4HOBut R-3,4HOBut | 10 1 1 | 10 1 1 | [CH2](O)[CH](O)[CH2][C](=O)O adoo 0040 [CH2](O)[C@H](O)[CH2][C](=O)O adoo 0010[CH2](O)[C@@H](O)[CH2][C](=O)O adoo 0020 | |||
| 3,4HOiC15 | nsu | lip | 2 | 2 | *1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O021122222222133 | 3,4-dihydroxy-iso-pentadecanoic acid |
| ?-3,4HOiC15 | 2 | 2 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][C](=O)O adooddddddddddd 004x00000000000 | |||
| 3,5HOHex | nsu* | lip | 9 | 9 | *1OCCC^XCC^XC/7O*5/5O*3/3=O021213 | 3,5-dihydroxyhexanoic acid |
| 3,5HOHex | 9 | 9 | [CH3][CH](O)[CH2][CH](O)[CH2][C](=O)O adodod 00x0x0 | |||
| 3HO2,3MePro-5-oxo | nsu | 16 | 16 | AaXdA-2x_2-5*N*_2*C_3*C0002033 | 3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown) | |
| ?-3HO2,3MePro-5-oxo | 16 | 16 | [C](=O)1[CH2][C]([CH3])(O)[C]([CH3])(N1)[C](=O)(O) anodNdd 04x0000 | |||
| 3HO3MeGlt | nsu | 46 | 46 | *1OCCC^XCCO*5/7=O/5C/5O*3/3=O020203 | 3-hydroxy-3-methylglutaric acid | |
| ?-3HO3MeGlt R-3HO3MeGlt S-3HO3MeGlt | 39 6 1 | 39 6 1 | [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad 004000 [C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad 002000[C](=O)(O)[CH2][C]([CH3])(O)[CH2][C](=O)(O) adodad 001000 | |||
| 3HOAch | nsu | lip | 49 | 26 | *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222223 | 3-hydroxy-icosanoic acid |
| ?-3HOAch R-3HOAch | 43 6 | 23 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddd 00400000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddddd 00200000000000000000 | |||
| 3HOaiVl | nsu | lip | 1 | 1 | *OCC^XCC/3=O/4C/5O*301133 | 3S-hydroxy-anteisovaleric acid (2-methyl-butyric acid) |
| R-3HOaiVl | 1 | 1 | [CH3][C@H](O)[C@@H]([CH3])[C](=O)O adodd 02100 | |||
| 3HOBeh | nsu | lip | 6 | 3 | *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222223 | 3-hydroxy-docosanoic acid |
| ?-3HOBeh | 6 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddd 0040000000000000000000 | |||
| 3HOBut | nsu | lip | 471 | 407 | *1OCCC^XC/5O*3/3=O0213 | 3-hydroxybutanoic acid |
| ?-3HOBut R-3HOBut S-3HOBut | 202 156 113 | 153 152 103 | [CH3][CH](O)[CH2][C](=O)O adod 0040 [CH3][C@@H](O)[CH2][C](=O)O adod 0020[CH3][C@H](O)[CH2][C](=O)O adod 0010 | |||
| 3HOBz | nsu* | 1 | 1 | *7OC(CC^ECC^ZCC^Z$4)/6O*3/3=O0101110 | 3-hydroxybenzoic acid (m-hydroxybenzoic acid) | |
| 3HOBz | 1 | 1 | [CH]1=[CH][CH]=[C](O)[CH]=[C]1[C](=O)O DDODDDa 0000000 | |||
| 3HOC13 | nsu | lip | 30 | 10 | *1OCCC^XCCCCCCCCCC/5O*3/3=O0212222222223 | 3-hydroxy-tridecanoic acid |
| R-3HOC13 ?-3HOC13 | 22 8 | 6 4 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddd 0020000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddd 0040000000000 | |||
| 3HOC14={c4} | nsu | lip | 10 | 10 | *1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradec-4Z-enoic acid |
| R-3HOC14={c4} ?-3HOC14={c4} | 9 1 | 9 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[CH2][C](=O)O adoDDddddddddd 002xx000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][CH](O)[CH2][C](=O)O adoDDddddddddd 004xx000000000 | |||
| 3HOC15 | nsu | lip | 11 | 11 | *1OCCC^XCCCCCCCCCCCC/5O*3/3=O021222222222223 | 3-hydroxy-pentadecanoic acid |
| R-3HOC15 ?-3HOC15 | 8 3 | 8 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd 002000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd 004000000000000 | |||
| 3HOC32={19} | nsu | lip | 1 | 1 | *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222211222222222223 | 3-hydroxy-dotriacont-19-enoic acid |
| ?-3HOC32={19} | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH]=[CH][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddddDDdddddddddddd 004000000000000000xx000000000000 | |||
| 3HOCrt | nsu | lip | 9 | 9 | *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222222222223 | 3-hydroxy-hexacosanoic acid |
| ?-3HOCrt | 9 | 9 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddddddd 00400000000000000000000000 | |||
| 3HODco | nsu | lip | 347 | 182 | *1OCCC^XCCCCCCC/5O*3/3=O0212222223 | 3-hydroxy-decanoic acid |
| ?-3HODco R-3HODco | 234 113 | 135 51 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddd 0040000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddd 0020000000 | |||
| 3HOHxo | nsu | lip | 24 | 24 | *1OCCC^XCCC/5O*3/3=O021223 | 3-hydroxy-hexanoic acid |
| ?-3HOHxo | 24 | 24 | [CH3][CH2][CH2][CH](O)[CH2][C](=O)O adoddd 004000 | |||
| 3HOiC13 | nsu | lip | 26 | 14 | *1OCCC^XCCCCCCCCC/13C/5O*3/3=O0212222222133 | 3-hydroxy-iso-tridecanoic acid |
| ?-3HOiC13 | 26 | 14 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddd 0040000000000 | |||
| 3HOiC15 | nsu | lip | 27 | 24 | *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O021222222222133 | 3-hydroxy-iso-pentadecanoic acid |
| R-3HOiC15 ?-3HOiC15 | 15 12 | 13 11 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddd 002000000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddd 004000000000000 | |||
| 3HOiMar | nsu | lip | 81 | 45 | *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O02122222222222133 | 3-hydroxy-iso-heptadecanoic acid |
| ?-3HOiMar R-3HOiMar | 42 39 | 23 22 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd 00400000000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd 00200000000000000 | |||
| 3HOiMyr | nsu | lip | 12 | 6 | *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O02122222222133 | 3-hydroxy-iso-tetradecanoic acid |
| ?-3HOiMyr R-3HOiMyr | 10 2 | 5 1 | [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddd 00400000000000 [CH3][CH]([CH3])[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd 00200000000000 | |||
| 3HOiVl | nsu* | lip | 16 | 16 | *1OCCCC/5C/5O*3/3=O02033 | 3-hydroxy-isovaleric acid |
| 3HOiVl | 16 | 16 | [CH3][C]([CH3])(O)[CH2][C](=O)O adodd 00000 | |||
| 3HOLau | nsu | lip | 600 | 261 | *1OCCC^XCCCCCCCCC/5O*3/3=O021222222223 | 3-hydroxy-dodecanoic acid |
| ?-3HOLau R-3HOLau | 360 240 | 165 99 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddd 004000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddd 002000000000 | |||
| 3HOMar | nsu | lip | 12 | 10 | *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O02122222222222223 | 3-hydroxy-heptadecanoic acid |
| ?-3HOMar R-3HOMar | 11 1 | 9 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adodddddddddddddd 00400000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adodddddddddddddd 00200000000000000 | |||
| 3HOMon | nsu | lip | 10 | 10 | *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222222222222223 | 3-hydroxy-octacosanoic acid |
| ?-3HOMon | 10 | 10 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddddddddddddd 0040000000000000000000000000 | |||
| 3HOMyr | nsu | lip | 2329 | 771 | *1OCCC^XCCCCCCCCCCC/5O*3/3=O02122222222223 | 3-hydroxy-tetradecanoic acid |
| ?-3HOMyr R-3HOMyr | 1539 790 | 527 271 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddd 00400000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddd 00200000000000 | |||
| 3HOOco | nsu | lip | 23 | 23 | *1OCCC^XCCCCC/5O*3/3=O02122223 | 3-hydroxy-octanoic acid |
| ?-3HOOco | 23 | 23 | [CH3][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddd 00400000 | |||
| 3HOPam | nsu | lip | 326 | 201 | *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O0212222222222223 | 3-hydroxy-hexadecanoic acid |
| ?-3HOPam R-3HOPam | 210 116 | 131 72 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddd 0040000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddd 0020000000000000 | |||
| 3HOPro | nsu* | lip | 11 | 9 | *1OCCCO*3/3=O022 | beta-lactic acid (3-hydroxypropanoic acid) |
| 3HOPro | 11 | 9 | [CH2](O)[CH2][C](=O)O ado 000 | |||
| 3HOSte | nsu | lip | 249 | 124 | *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O021222222222222223 | 3-hydroxy-stearic acid |
| ?-3HOSte R-3HOSte | 189 60 | 97 27 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH2][C](=O)O adoddddddddddddddd 004000000000000000 [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[CH2][C](=O)O adoddddddddddddddd 002000000000000000 | |||
| 4HOaiHxo | nsu | lip | 0 | 0 | *1OCCC^XC^XC/6O*4/5C/3=O021133 | 4-hydroxy-3-methyl-pentanoic acid |
| no configuration variants are populated | adoddd (acyclic) | |||||
| 4HOBut | nsu* | lip | 35 | 35 | *1OCCCCO*4/3=O0222 | 4-hydroxybutanoic acid |
| 4HOBut | 35 | 35 | [CH2](O)[CH2][CH2][C](=O)O addo 0000 | |||
| 4HOBz | nsu* | 41 | 35 | *7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O0110110 | 4-hydroxybenzoic acid (p-hydroxybenzoic) | |
| 4HOBz | 41 | 35 | [CH]1=[CH][C](O)=[CH][CH]=[C]1[C](=O)O DDDODDa 0000000 | |||
| 4NBz | nsu* | 7 | 7 | *7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O0110110 | 4-aminobenzoic acid | |
| 4NBz | 7 | 7 | [CH]1=[CH][C](N)=[CH][CH]=[C]1[C](=O)O DDDNDDa 0000000 | |||
| 5HOiHxo | nsu | lip | 3 | 3 | *1OCC^XCCC/7O*5/5C/3=O022123 | 5-hydroxy-isohexanoic acid |
| ?-5HOiHxo | 3 | 3 | [CH2](O)[CH]([CH3])[CH2][CH2][C](=O)O adddod 000400 | |||
| 8HONno | nsu | lip | 1 | 1 | *1OCCCCCCCCC/10O*8/3=O022222213 | 8-hydroxy-nonanoic acid |
| ?-8HONno | 1 | 1 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O addddddod 000000040 | |||
| 9,10,17HOSte | nsu | lip | 1 | 1 | *1OCCCCCCCC^XC^XCCCCCCC^XCC/11O*9/12O*10/19O*17/3=O022222221122222213 | 9,10,17-trihydroxy-stearic acid |
| ?-9,10,17HOSte | 1 | 1 | [CH3][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddooddddddod 00000000xx00000040 | |||
| 9b1SphdC19 | nsu* | sph | 32 | 31 | *1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233 | (4E,8E)-9-methyl-4,8-sphingadienine-C18 |
| 9b1SphdC19 | 32 | 31 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O onoDDddDDdddddddddd 0xxxx00xx0000000000 | |||
| 9HObDco | nsu | lip | 11 | 11 | *1OCCCCCCCC^XC/11O*9/?C0????????2 | branched 9-hydroxy-decanoic acid |
| ?-9HObDco | 11 | 11 | adddddddod 0xxxxxxx40 | |||
| 9HONno | nsu* | lip | 1 | 1 | *1OCCCCCCCCC/11O*9/3=O022222222 | 9-hydroxy-nonanoic acid |
| 9HONno | 1 | 1 | [CH2](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddo 000000000 | |||
| Abu | nsu | pep | 1 | 1 | A2dm_2*N0123 | aminobutyric acid |
| L-Abu | 1 | 1 | [CH3][CH2][C@H](N)[C](=O)O andd 0100 | |||
| Aep | nsu* | 38 | 32 | *1OPCCN*3/3O/3=O022 | 2-amino-ethylphosphonic acid | |
| Aep | 38 | 32 | [CH2](N)[CH2][1P](=O)(O)O adn 000 | |||
| Aib | nsu* | pep | 5 | 2 | Admm_2*N0033 | aminoisobutyric acid |
| Aib | 5 | 2 | [CH3][C]([CH3])(N)[C](=O)O andd 0000 | |||
| Ala | nsu | pep | 786 | 559 | A2m_2*N013 | alanine |
| L-Ala D-Ala ?-Ala | 349 287 150 | 320 201 98 | [CH3][C@H](N)[C](=O)O and 010 [CH3][C@@H](N)[C](=O)O and 020[CH3][CH](N)[C](=O)O and 040 | |||
| alloIno | nsu* | ino | 0 | 0 | 112222111111 | allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Apigenin | nsu* | 117 | 117 | @apigenin~0010010100011011 | 5,7,4'-trihydroxyflavone (atom 1 is O) | |
| Apigenin | 117 | 117 | O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=CC=[C](O)C=C3 .DDxODODDDDDDODD 0000000000000000 | |||
| Arg | nsu | pep | 2 | 1 | A2dddh_2*N_5*1NCN*2/3=N0122201 | arginine |
| ?-Arg | 2 | 1 | [CH2](N[C](N)=[7NH])[CH2][CH2][CH](N)[C](=O)O andddNN 0400000 | |||
| Asn | nsu | pep | 206 | 200 | A2dA_2*N_4*N0120 | asparagine |
| ?-Asn L-Asn | 117 89 | 116 84 | [C](=O)(N)[CH2][CH](N)[C](=O)O andN 0400 [C](=O)(N)[CH2][C@H](N)[C](=O)O andN 0100 | |||
| Asp | nsu | pep | 26 | 26 | A2dA_2*N0120 | aspartic acid |
| D-Asp ?-Asp L-Asp | 15 6 5 | 15 6 5 | [C](=O)(O)[CH2][C@@H](N)[C](=O)O anda 0200 [C](=O)(O)[CH2][CH](N)[C](=O)O anda 0400[C](=O)(O)[CH2][C@H](N)[C](=O)O anda 0100 | |||
| aThr | nsu | pep | 70 | 68 | A22m_2*N0113 | allothreonine (2S,3S) |
| D-aThr L-aThr ?-aThr | 65 3 2 | 64 3 2 | [CH3][C@@H](O)[C@@H](N)[C](=O)O anod 0220 [CH3][C@H](O)[C@H](N)[C](=O)O anod 01102 variants possible; use an icon → anod 0440 | |||
| bRes | nsu* | 1 | 1 | *7OC(CC^ECC^ECC^Z$4)/7O*4/5O*2/3=O0010110 | 2,4-dihydroxybenzoic acid (beta-resorcyclic acid) | |
| bRes | 1 | 1 | [CH]1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O DODODDa 0000000 | |||
| C | nsu* | 39 | 5 | *OCO*/3=O | carbonic acid | |
| C | 39 | 5 | [C](O)(O)=O a 0 | |||
| Caf | nsu* | 262 | 260 | *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O010011110 | caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic) | |
| Caf | 262 | 260 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O DDOODDDDa 000000xx0 | |||
| Catalpol | nsu* | 82 | 81 | @catalpol~1011111012 | catalpol aglycon (as in Pubchem, hydroxy function at 1,6,10 | |
| Catalpol | 82 | 81 | O[C@H]1[C@H]2([C@@H]([CH]=[CH]O1)[C@@H]([C@H]3[C@@]2(O3)[CH2]O)O) o.DDdoxxdo 2000211110 | |||
| CER | nsu* | lip | 190 | 190 | @CERAMIDE | superclass: ceramide (N-acylated sphyngoid) |
| CER | 190 | 190 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| CetEtN | nsu | 6 | 6 | *1OCCNC^XCO*3/7=O/6C22130 | 2-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine] | |
| R-CetEtN | 6 | 6 | [CH3][C@@H](N[CH2][CH2]O)[C](=O)O oxnda 00020 | |||
| chiroIno | nsu | ino | 12 | 12 | 112122111111 | chyro-inositol (D-form: cis-1,2,4-trans-3,5,6-cyclohexanehexol) |
| D-chiroIno ?-chiroIno | 11 1 | 11 1 | [C@@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 oooooo 112122 2 variants possible; use an icon → oooooo 334344 | |||
| Cho | nsu* | 310 | 234 | *OCCNC/5C/5C22? | choline (2-(trimethylammonio)ethanol) | |
| Cho | 310 | 234 | C[N+](C)(C)[CH2][CH2]O odx 000 | |||
| Cin | nsu* | 92 | 89 | *OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O011111110 | cinnamic acid (E-3-phenylprop-2-enoic) | |
| Cin | 92 | 89 | [CH]1=[CH][CH]=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O DDDDDDDDa 000000xx0 | |||
| cis-Sph | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2 | any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine) |
| no configuration variants are populated | ||||||
| cis-SphC16 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*22111122222222223 | cis-hexadecasphingosine |
| no configuration variants are populated | onoDDddddddddddd (acyclic) | |||||
| cis-SphC18 | nsu* | sph | 1 | 1 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCC/5O*3/4N*2211112222222222223 | cis-sphingosine |
| cis-SphC18 | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH][C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddddd 012xx0000000000000 | |||
| cis-SphC20 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223 | cis-icosasphingosine |
| no configuration variants are populated | onoDDddddddddddddddd (acyclic) | |||||
| cis-SphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223 | cis-sphingosine C22 |
| no configuration variants are populated | onoDDddddddddddddddddd (acyclic) | |||||
| cisIno | nsu* | ino | 0 | 0 | 111111111111 | cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Cyanidin | nsu* | 86 | 86 | @cyanidin~0001010100010011 | 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O) | |
| Cyanidin | 86 | 86 | O[C]1=C(C2=CC=[C](O)[C](O)=C2)[O+]=C3[CH]=[C](O)[CH]=[C](O)C3=C1 .DODODODDDDDOODD 0000000000000000 | |||
| Cys | nsu | pep | 14 | 14 | A2h_2*N_3*S012 | cysteine |
| L-Cys ?-Cys | 10 4 | 10 4 | [CH2](S)[C@H](N)[C](=O)O anh 010 [CH2](S)[CH](N)[C](=O)O anh 040 | |||
| Diosgenin | nsu* | 71 | 71 | @diosgenin~221201211022012113313022123 | diosgenin (25R-spirost-5-en-3b-ol), atom numbering: https://www.mdpi.com/molecules/molecules-25-03546/article_deploy/html/images/molecules-25-03546-g001.png | |
| Diosgenin | 71 | 71 | C[C@@H]1CC[C@]2(O[CH2]1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[CH](O)C6)O2 ddodDDddddddddddddddddddddd 001000011200110120010200200 | |||
| Echinocystic | nsu* | 99 | 99 | @echinocystic~221012201021002101202233333033 | echinocystic acid (olean-12-en-3b,16a-diol-28-oic acid) | |
| Echinocystic | 99 | 99 | CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@]([C](O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] ddoddddddddDDddodddddddddddadd 001020022200010221000000000000 | |||
| epiIno | nsu* | ino | 0 | 0 | 122222111111 | epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| EtN | nsu* | 1991 | 1504 | *1OCCN*222 | 2-aminoethanol (ethanolamine) | |
| EtN | 1991 | 1504 | [CH2](N)[CH2](O) on 00 | |||
| Fer | nsu* | 298 | 244 | *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8OC/3=O0100111103 | ferulic acid (E-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic) | |
| Fer | 298 | 244 | [CH]1=[CH][C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O DDxODDDDad 000000xx00 | |||
| Gallic | nsu* | 224 | 135 | *7OC(CC^ECC^ZCC^E$4)/8O*5/7O*4/6O*3/3=O0100010 | 3,4,5-trihydroxybenzoic acid (gallic acid) | |
| Gallic | 224 | 135 | [CH]1=[C](O)[C](O)=[C](O)[CH]=[C]1[C](=O)O DDOOODa 0000000 | |||
| Gc | nsu* | lip | 77 | 55 | *1OCCO*2/3=O02 | glycolic acid (2-hydroxyacetic acid) |
| Gc | 77 | 55 | [CH2](O)[C](=O)O ao 00 | |||
| Gent | nsu* | 6 | 6 | *7OC(CC^ECC^ECC^Z$4)/8O*5/5O*2/3=O0011010 | 2,5-dihydroxybenzoic acid (gentisic acid) | |
| Gent | 6 | 6 | [CH]1=[C](O)[CH]=[CH][C](O)=[C]1[C](=O)O DODDODa 0000000 | |||
| Gln | nsu | pep | 9 | 8 | A2ddA_2*N_5*N01220 | glutamine |
| D-Gln ?-Gln | 6 3 | 6 2 | [C](=O)(N)[CH2][CH2][C@@H](N)[C](=O)O anddN 02000 [C](=O)(N)[CH2][CH2][CH](N)[C](=O)O anddN 04000 | |||
| Glt | nsu* | 0 | 0 | *OCCCCCO*/7=O/3=O02220 | glutaric acid (HOOC-CH2-CH2-CH2-COOH) | |
| no configuration variants are populated | addda (acyclic) | |||||
| Glu | nsu | pep | 121 | 101 | A2ddA_2*N01220 | glutamic acid |
| D-Glu ?-Glu L-Glu | 55 39 27 | 46 28 27 | [C](=O)(O)[CH2][CH2][C@@H](N)[C](=O)O andda 02000 [C](=O)(O)[CH2][CH2][CH](N)[C](=O)O andda 04000[C](=O)(O)[CH2][CH2][C@H](N)[C](=O)O andda 01000 | |||
| Gly | nsu* | pep | 140 | 133 | Ah_2*N02 | glycine |
| Gly | 140 | 133 | [CH2](N)[C](=O)O an 00 | |||
| Glycyrrhetic | nsu* | 36 | 36 | @glycerrhetic~221012201001002201202223333330 | enoxolone | |
| Glycyrrhetic | 36 | 36 | [CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([CH3])5[CH2][CH2][C@]([CH3])([C](=O)O)[CH2][C@H]5/[C]4=[CH]/[C](=O)[C@@H]3[C@]([CH3])21 ddodddddddxDDdddddddddddddddda 001020022100010012010000000000 | |||
| GroA | nsu | lip | 86 | 86 | A2h012 | glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac |
| ?-GroA D-GroA L-GroA | 37 28 21 | 37 28 21 | [CH2](O)[CH](O)[C](=O)O aoo 040 [CH2](O)[C@@H](O)[C](=O)O aoo 020[CH2](O)[C@H](O)[C](=O)O aoo 010 | |||
| Hederagenin | nsu* | 138 | 138 | @hederagenin~221012201021002201202223333033 | hederagenin (olean-12-en-3b,23-diol-28-oic acid), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0278691509001951-gr1.jpg | |
| Hederagenin | 138 | 138 | CC1(C)CC[C@]2([C](O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)([CH2]O)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 ddoddddddddDDdddddddddoddddadd 001220022200010011000000000000 | |||
| Hm | nsu* | 18 | 2 | *OCO*2 | hydroxymethyl substituent (formic acetal | |
| Hm | 18 | 2 | O[CH2]O A 0 | |||
| HSer | nsu | pep | 4 | 4 | A2dh_2*N0122 | homoserine |
| D-HSer | 4 | 4 | [CH2](O)[CH2][C@@H](N)[C](=O)O ando 0200 | |||
| Hyp | nsu | pep | 17 | 7 | A2dxh_2-5*N*01212 | hydroxyproline (two isomers) |
| L-Hyp ?-Hyp | 13 4 | 3 4 | [CH2]1[CH](O)[CH2][C@H](N1)[C](=O)(O) andox 01x00 [CH2]1[CH](O)[CH2][CH](N1)[C](=O)(O) andox 04x00 | |||
| iGln | nsu | pep | 13 | 10 | Add2A_4*N_5*N02210 | isoglutamine |
| D-iGln ?-iGln | 11 2 | 8 2 | [C](=O)(N)[C@@H](N)[CH2][CH2][C](=O)O addnn 00020 [C](=O)(N)[CH](N)[CH2][CH2][C](=O)O addnn 00040 | |||
| Ile | nsu | pep | 8 | 8 | A2ddm_2*N_3*C011233 | isoleucine |
| L-Ile D-Ile ?-Ile | 5 2 1 | 5 2 1 | [CH3][CH2][C@H]([CH3])[C@H](N)[C](=O)O andddd 010000 [CH3][CH2][C@@H]([CH3])[C@@H](N)[C](=O)O andddd 0200002 variants possible; use an icon → andddd 040000 | |||
| INO | nsu* | 139 | 137 | QQQQQQ | superclass: any inositol | |
| INO | 139 | 137 | <ANY> xxxxxx | |||
| Iva | nsu | pep | 9 | 2 | A2dm_2*N_2*C00233 | isovaline (a-methyl-aminobutyric acid) |
| D-Iva L-Iva | 5 4 | 2 2 | [CH3][CH2][C]([CH3])(N)[C](=O)O anddd 02000 [CH3][CH2][C]([CH3])(N)[C](=O)O anddd 01000 | |||
| Jal | nsu* | lip | 68 | 65 | *1OCCCCCCCCCCC^SCCCCC/13O*11/3=O0222222222122223 | jalapinolic acid (11S-hydroxy-hexadecanoic acid) |
| Jal | 68 | 65 | [CH3][CH2][CH2][CH2][CH2][C@H](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C](=O)O adddddddddoddddd 0000000000100000 | |||
| Kaempferol | nsu* | 246 | 246 | @kaempferol~0000010100011011 | 3,5,7,4'-tetrahydroxyflavone (atom 1 is O) | |
| Kaempferol | 246 | 246 | O[C]1=C(C2=CC=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDDODD 0000000000000000 | |||
| Lac | nsu | lip | 248 | 241 | *1OCC^XO*2/4C/3=O013 | lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac |
| R-Lac S-Lac ?-Lac | 97 88 63 | 96 87 61 | [CH3][C@@H](O)[C](=O)O aod 020 [CH3][C@H](O)[C](=O)O aod 010[CH3][CH](O)[C](=O)O aod 040 | |||
| Leu | nsu | pep | 10 | 6 | A2ddm_2*N_4*C012133 | leucine |
| L-Leu D-Leu | 6 4 | 4 2 | [CH3][CH]([CH3])[CH2][C@H](N)[C](=O)O andddd 010000 [CH3][CH]([CH3])[CH2][C@@H](N)[C](=O)O andddd 020000 | |||
| LIP | nsu* | lip | 1248 | 670 | A | superclass: lipid residue |
| LIP | 1248 | 670 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| Luteolin | nsu* | 66 | 66 | @luteolin~0010010100010011 | 5,7,3',4'-tetrahydroxyflavone (atom 1 is O) | |
| Luteolin | 66 | 66 | O=C(C1=[C](O)[CH]=[C](O)[CH]=C1O2)[CH]=C2C3=C[C](O)=[C](O)C=C3 .DDxODODDDDDOODD 0000000000000000 | |||
| Lys | nsu | pep | 78 | 72 | A2dddh_2*N_6*N012222 | lysine |
| L-Lys ?-Lys | 61 17 | 55 17 | [CH2](N)[CH2][CH2][CH2][C@H](N)[C](=O)O andddn 010000 [CH2](N)[CH2][CH2][CH2][CH](N)[C](=O)O andddn 040000 | |||
| Mal | nsu* | 113 | 112 | *OCCCO*/5=O/3=O020 | malonic acid (HOOC-CH2-COOH) | |
| Mal | 113 | 112 | [C](=O)(O)[CH2][C](=O)(O) ada 000 | |||
| mCoum | nsu* | 1 | 1 | *9OCC=^EC(CC^ECC^ZCC^Z$4)/8O*3/3=O010111110 | m-coumaric acid (E-3-(3-hydroxyphenyl)-2-propenoic) | |
| mCoum | 1 | 1 | [CH]1=[CH][CH]=[C](O)[CH]=[C]1/[CH]=[CH]/[C](=O)O DDODDDDDa 000000xx0 | |||
| Menthiafolic | nsu | 81 | 56 | @menthiafolic~0012201233 | menthiafolic acid (6-hydroxy-2,6-dimethyl-octa-2E,7-dienoic acid), can be R/S at C6 | |
| S-Menthiafolic R-Menthiafolic ?-Menthiafolic | 58 16 7 | 37 14 6 | [CH2]=[CH][C@@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O aDDddoDDdd 0000010000 [CH2]=[CH][C@]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O aDDddoDDdd 0000020000[CH2]=[CH][C]([CH3])(O)[CH2][CH2]/[CH]=[C]([CH3])/[C](O)=O aDDddoDDdd 0000040000 | |||
| Met | nsu | pep | 1 | 1 | A2dh_2*N_4*SC01223 | methionine |
| ?-Met | 1 | 1 | [CH2](S[CH3])[CH2][CH](N)[C](=O)O andxx 04000 | |||
| mPmN2 | nsu* | pep | 57 | 47 | A2ddd1A_2*N_6*N0122210 | meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) |
| mPmN2 | 57 | 47 | [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@H](N)[C](=O)O andddna 0200010 | |||
| mucoIno | nsu* | ino | 0 | 0 | 112112111111 | muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Mycolic | nsu* | lip | 62 | 18 | *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O01122222222222222322222222222223 | corynomycolic acid (C32) |
| Mycolic | 62 | 18 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH](O)[CH]([CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3])[C](=O)O adoddddddddddddddddddddddddddddd 0xx00000000000000000000000000000 | |||
| myoIno | nsu | ino | 506 | 503 | 111212111111 | myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]. In free form, it is achiral, as Gro. When substituted, DmyoIno = 1D-myoIno (default after 1990), and LmyoIno = 1L-myoIno (default before 1990). |
| L-myoIno | 506 | 503 | [C@@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 oooooo 111212 | |||
| myoIno1N3N | nsu | ino | 5 | 5 | 111212_1*N_3*N111111 | 1,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine) (1D or 1L) |
| L-myoIno1N3N | 5 | 5 | [C@@H](O)1[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)[C@@H](N)1 nonooo 111212 | |||
| myoIno2N | nsu | ino | 2 | 2 | 111212_2*N111111 | 2-deoxy-2-amino-myo-inositol (1D or 1L) |
| L-myoIno2N | 2 | 2 | [C@@H](O)1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 onoooo 111212 | |||
| Myricetin | nsu* | 39 | 39 | @myricetin~0000010100010001 | 3,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O) | |
| Myricetin | 39 | 39 | O[C]1=C(C2=C[C](O)=[C](O)[C](O)=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDOOOD 0000000000000000 | |||
| neoIno | nsu* | ino | 0 | 0 | 111222111111 | neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol) |
| no configuration variants are populated | oooooo (acyclic) | |||||
| Nle | nsu | pep | 0 | 0 | A2dddm_2*N012223 | norleucine |
| no configuration variants are populated | andddd (acyclic) | |||||
| nucA | nsu* | 24 | 24 | a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1111210001 | adenosine (A, bDRibf + 6-aminopurine) | |
| nucA | 24 | 24 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 xoodoDDDND 1222000000 | |||
| nucC | nsu* | 29 | 29 | a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O111120011 | cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one) | |
| nucC | 29 | 29 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N=[C](N)[CH]=[CH]2)1 xoodoxNDD 122200000 | |||
| nucdA | nsu* | 3 | 3 | ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1211210001 | deoxyadenosine (dA, bD2dRibf + 6-aminopurine) | |
| nucdA | 3 | 3 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[CH]N=[C](N)3)1 xdodoDDDND 1022000000 | |||
| nucdG | nsu* | 3 | 3 | ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1211200001 | deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine) | |
| nucdG | 3 | 3 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 xdodoNDDND 1022000000 | |||
| nucdT | nsu* | 24 | 24 | ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1211200013 | thymidine = deoxythymidine (dT, bD2dRibf + 5-methyluracil) | |
| nucdT | 24 | 24 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 xdodoNNDDd 1022000000 | |||
| nucdU | nsu* | 2 | 2 | ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O121120011 | deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine) | |
| nucdU | 2 | 2 | [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 xdodoxNDD 102200000 | |||
| nucG | nsu* | 37 | 37 | a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1111200001 | guanosine (G, bDRibf + 2-amino-6-hydroxypurine) | |
| nucG | 37 | 37 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[CH]=N[C]3=[C]2N=[C](N)N[C](=O)3)1 xoodoNDDND 1222000000 | |||
| nucT | nsu* | 13 | 13 | a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1111200013 | hydroxythymidine (T, bDRibf + 5-methyluracil) | |
| nucT | 13 | 13 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)[53NH][C](=O)[C]([CH3])=[CH]2)1 xoodoNNDDd 1222000000 | |||
| nucU | nsu* | 76 | 76 | a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O111120011 | uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine) | |
| nucU | 76 | 76 | [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](N2[C](=O)N[C](=O)[CH]=[CH]2)1 xoodoxNDD 122200000 | |||
| Nva | nsu | pep | 0 | 0 | A2ddm_2*N01223 | norvaline |
| no configuration variants are populated | anddd (acyclic) | |||||
| oCoum | nsu* | 3 | 3 | *9OCC=^EC(CC^ECC^ZCC^Z$4)/7O*2/3=O001111110 | o-coumaric acid (E-3-(2-hydroxyphenyl)-2-propenoic) | |
| oCoum | 3 | 3 | [CH]1=[CH][CH]=[CH][C](O)=[C]1/[CH]=[CH]/[C](=O)O DODDDDDDa 000000xx0 | |||
| Oleanolic | nsu* | 419 | 419 | @oleanolic~221012201021002201202233333033 | oleanolic/oleanic acid (olean-12-en-3b-ol-28-oic acid) (http://en.wikipedia.org/wiki/Oleanolic_acid) | |
| Oleanolic | 419 | 419 | [CH2]1[CH2][C@H](O)[C]([CH3])([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][CH2][C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21 ddoddddddddDDddddddddddddddadd 001020022200010011000000000000 | |||
| Orn | nsu | pep | 5 | 4 | A2ddh_2*N_5*N01222 | ornithine |
| L-Orn D-Orn | 3 2 | 3 1 | [CH2](N)[CH2][CH2][C@H](N)[C](=O)O anddn 01000 [CH2](N)[CH2][CH2][C@@H](N)[C](=O)O anddn 02000 | |||
| Ors | nsu* | 49 | 38 | @orsellinic~00101003 | 2,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7 | |
| Ors | 49 | 38 | [C]([CH3])1=[CH][C](O)=[CH][C](O)=[C]1[C](=O)O DODODDad 00000000 | |||
| P | nsu* | 10159 | 5491 | *OPO*/3O/3=O | phosphoric acid | |
| P | 10159 | 5491 | [1P](O)(O)(O)=O a 0 | |||
| pCoum | nsu* | 287 | 241 | *9OCC=^EC(CC^ZCC^ECC^Z$4)/9O*4/3=O011011110 | p-coumaric acid (E-3-(4-hydroxyphenyl)-2-propenoic) | |
| pCoum | 287 | 241 | [CH]1=[CH][C](O)=[CH][CH]=[C]1/[CH]=[CH]/[C](=O)O DDDODDDDa 000000xx0 | |||
| PEP | nsu* | pep | 4 | 4 | AC_2*N | superclass: aminoacid |
| PEP | 4 | 4 | <ANY> 0xxxxxxxxxxx | |||
| phCer-ol | nsu* | 1 | 1 | @phthioceranol222222222222222221212222112333 | phthioceranol | |
| phCer-ol | 1 | 1 | [CH3][CH2][CH]([CH3])[CH](O[CH3])[CH2][CH2][CH2][CH2][CH](O)[CH2][CH](O)[CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]O oddddddddddddddddododddddodddo 00000000000000000x0x0000xx0000 | |||
| Phe | nsu | pep | 55 | 55 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)012011111 | phenylalanine |
| D-Phe ?-Phe L-Phe | 35 12 8 | 35 12 8 | [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O andDDDDDD 020000000 [CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O andDDDDDD 040000000[CH]1=[CH][CH]=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDDDD 010000000 | |||
| phSph | nsu* | sph | 22 | 22 | *1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2 | any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol) |
| phSph | 22 | 22 | <ANY> 011200000000000000000000000000 | |||
| phSphC18 | nsu* | sph | 128 | 128 | *1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2211122222222222223 | phytosphingosine |
| phSphC18 | 128 | 128 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O onoodddddddddddddd 011200000000000000 | |||
| phSphC20 | nsu* | sph | 14 | 14 | *1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*221112222222222222223 | icosaphytosphingosine |
| phSphC20 | 14 | 14 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@H](O)[C@@H](N)[CH2]O onoodddddddddddddddd 01120000000000000000 | |||
| phSphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*22111222222222222222223 | phytosphingosine C22 |
| no configuration variants are populated | onoodddddddddddddddddd (acyclic) | |||||
| Ply | nsu | pep | 0 | 0 | A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O012222011213 | pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine) |
| no configuration variants are populated | andddnNnddNd (acyclic) | |||||
| PmN2 | nsu* | pep | 32 | 22 | A2ddd2A_2*N_6*N0122210 | diaminopimelic acid (HOOC-(R)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) |
| PmN2 | 32 | 22 | [C](=O)(O)[C@H](N)[CH2][CH2][CH2][C@@H](N)[C](=O)O andddna 0200020 | |||
| Polygalacic | nsu* | 68 | 68 | @polygalacic~211012201021002101202223333033 | polygalacic acid (olean-12-en-2b,3b,16a,23-tetrol-28-oic acid), atom numbering: http://patentimages.storage.googleapis.com/EP2011517A1/imgf0003.png | |
| Polygalacic | 68 | 68 | [CH2]1[C@H](O)[C@H](O)[C@]([CH2](O))([CH3])[C@@H]2[CH2][CH2][C@]([CH3])3[C@@]([CH3])4[CH2][C@@H](O)[C@]([C](=O)O)5[CH2][CH2][C]([CH3])([CH3])[CH2][C@H]5/[C]4=[CH]/[CH2][C@@H]3[C@]([CH3])21 dooddddddddDDddoddddddoddddadd 01222002220001022100000000000 | |||
| Prcat | nsu* | 11 | 9 | *7OC(CC^ECC^ECC^Z$4)/7O*4/6O*3/3=O0100110 | 3,4-dihydroxybenzoic acid (protocatechuic acid) | |
| Prcat | 11 | 9 | [CH]1=[CH][C](O)=[C](O)[CH]=[C]1[C](=O)O DDOODDa 0000000 | |||
| Pro | nsu | pep | 9 | 4 | A2ddh_2-5*N*01222 | proline |
| L-Pro ?-Pro | 8 1 | 3 1 | [CH2]1[CH2][CH2][C@H](N1)[C](=O)(O) anddx 01000 [CH2]1[CH2][CH2][CH](N1)[C](=O)(O) anddx 04000 | |||
| Pro-5-oxo | nsu | 0 | 0 | AxddA_2-5*N*01220 | 5-oxoprolin (pyroglutamic acid, pidolic acid) | |
| no configuration variants are populated | anddN (acyclic) | |||||
| Protopanaxadiol20s | nsu* | 74 | 74 | @20S-protopanaxadiol~221012201021102213303221033333 | 20S-protopanaxadiol (dammar-24-en-3b,12b,20S-triol), atom numbering: https://www.researchgate.net/publication/236080758/figure/fig1/AS:601683658829855@1520463971501/The-structure-and-atom-numbering-of-M1.png | |
| Protopanaxadiol20s | 74 | 74 | O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C ddoddddddddodddddddodddDDddddd 001020022202220010010000000 | |||
| Protopanaxatriol20s | nsu* | 38 | 38 | @20S-protopanaxatriol~221011201021102213303221033333 | 20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol) | |
| Protopanaxatriol20s | 38 | 38 | O[C@H]1[C@@]([C@]([C@@](CC/C=C(C)C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O ddoddodddddodddddddodddDDddddd 001021022202220010010000000 | |||
| Pyr | nsu | 596 | 530 | *OC^XO*/3CO/6=O/3C003 | pyruvic acetal (2-oxopropanoic acid acetal) | |
| ?-Pyr S-Pyr R-Pyr | 266 170 160 | 232 162 147 | [CH3][C](O)(O)[C](=O)O aAd 040 [CH3][C](O)(O)[C](=O)O aAd 010[CH3][C](O)(O)[C](=O)O aAd 020 | |||
| Quercetin | nsu* | 249 | 248 | @quercetin~0000010100010011 | 3,5,7,3',4'-pentahydroxyflavone | |
| Quercetin | 249 | 248 | O[C]1=C(C2=C[C](O)=[C](O)C=C2)OC3=C([C](O)=[CH][C](O)=[CH]3)C1=O .DOxODODDDDDOODD 0000000000000000 | |||
| Ricn | nsu* | lip | 0 | 0 | *1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O022222221121222223 | ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid) |
| no configuration variants are populated | adddddddDDdodddddd (acyclic) | |||||
| RR3HO3MePro-5-oxo | nsu* | 3 | 3 | A26dA_2-5*N*_3*C010203 | (2R,3R)-3-hydroxy-3-methyl-5-oxoproline | |
| RR3HO3MePro-5-oxo | 3 | 3 | [C](=O)1[CH2][C@@]([CH3])(O)[C@@H](N1)[C](=O)(O) anodNd 022000 | |||
| RRCetLys | nsu* | pep | 0 | 0 | A2dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) |
| no configuration variants are populated | andddnaxd (acyclic) | |||||
| RRDhpa | nsu* | lip | 2 | 2 | *1OC^RCC^RCC/4O*2/6O*4/3=O01213 | 2R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid) |
| RRDhpa | 2 | 2 | [CH3][C@@H](O)[CH2][C@@H](O)[C](=O)O aodod 02020 | |||
| RRSphnC16 | nsu* | sph | 0 | 0 | *1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223 | RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol) |
| no configuration variants are populated | onoddddddddddddd (acyclic) | |||||
| RRSphnC22 | nsu* | sph | 0 | 0 | *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223 | RR-sphinganine C22 |
| no configuration variants are populated | onoddddddddddddddddddd (acyclic) | |||||
| RSCetLys | nsu* | pep | 5 | 5 | A2dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2R,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) |
| RSCetLys | 5 | 5 | [CH2](N)[CH2][CH2][CH2][C@@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O andddnaxd 020000010 | |||
| S | nsu* | 568 | 317 | *OSO*/3=O/3=O | sulfuric acid | |
| S | 568 | 317 | [1S](O)(O)(=O)=O a 0 | |||
| Sal | nsu* | 20 | 20 | *7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O0011110 | 2-hydroxybenzoic acid (salicylic acid) | |
| Sal | 20 | 20 | [CH]1=[CH][CH]=[CH][C](O)=[C]1[C](=O)O DODDDDa 0000000 | |||
| scylloIno | nsu* | ino | 1 | 1 | 121212111111 | scyllo-inositol (cis-1,3,5-trans-2,4,6-cyclohexanehexol) [all OH eq] |
| scylloIno | 1 | 1 | [C@H](O)1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 oooooo 121212 | |||
| Sec | nsu | pep | 0 | 0 | A2h_2*N_3*Se012 | selenocysteine |
| no configuration variants are populated | anh (acyclic) | |||||
| Ser | nsu | pep | 157 | 129 | A2h_2*N012 | serine |
| L-Ser ?-Ser D-Ser | 78 71 8 | 60 63 6 | [CH2](O)[C@H](N)[C](=O)O ano 010 [CH2](O)[CH](N)[C](=O)O ano 040[CH2](O)[C@@H](N)[C](=O)O ano 020 | |||
| Sin | nsu* | 68 | 57 | *9OCC=^EC(CC^ECC^ZCC^E$4)/10OC/9O*4/8OC/3=O01000111033 | sinapic/sinapinic acid (E-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic) | |
| Sin | 68 | 57 | [CH]1=[C](O[CH3])[C](O)=[C](O[CH3])[CH]=[C]1/[CH]=[CH]/[C](=O)O DDxOxDDDadd 000000xx000 | |||
| Solanidine | nsu* | 20 | 20 | @solanidine~221201211022012113313122123 | solanidine (solanid-5-en-3b-ol), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0735821098800046-fx1.gif | |
| Solanidine | 20 | 20 | O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])CC[C@H](C)CN6[C@]([H])5C[C@]([H])4[C@@]([H])3CC=C2C1 ddodDDddddddddddddddddddddd 001000011200110120010200100 | |||
| SoyasapogenolA | nsu* | 53 | 53 | @soyasapogenol_A~221012201021002201201132333333 | soyasapogenol A (olean-12-en-3b,21b,22b,24-tetrol) | |
| SoyasapogenolA | 53 | 53 | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)[CH2]O)O ddoddddddddDDdddddddoododddddd 001120022200010021002100000000 | |||
| SoyasapogenolB | nsu* | 80 | 80 | @soyasapogenol_B~221012201021002201202132333333 | soyasapogenol B (olean-12-en-3b,22b,24-triol) | |
| SoyasapogenolB | 80 | 80 | C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)[CH2]O)O ddoddddddddDDddddddddododddddd 001120022200010021000200000000 | |||
| SPH | nsu* | lip | 5 | 5 | @SPHINGOID | superclass: sphyngoid |
| SPH | 5 | 5 | <ANY> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxx | |||
| Sph | nsu* | sph | 36 | 36 | *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 | any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine) |
| Sph | 36 | 36 | <ANY> 012xx0000000000000000000000000 | |||
| SphC16 | nsu* | sph | 3 | 3 | *1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*22111122222222223 | hexadecasphingosine |
| SphC16 | 3 | 3 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddd 012xx00000000000 | |||
| SphC18 | nsu* | sph | 10 | 10 | *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2211112222222222223 | sphingosine |
| SphC18 | 10 | 10 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddddd 012xx0000000000000 | |||
| SphC20 | nsu* | sph | 1 | 1 | *1OCC^SC^RC=^ECCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223 | icosasphingosine |
| SphC20 | 1 | 1 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddddddddddddddd 012xx000000000000000 | |||
| SphC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223 | sphingosine C22 |
| no configuration variants are populated | onoDDddddddddddddddddd (acyclic) | |||||
| Sphd | nsu* | sph | 35 | 35 | *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 | any 4E,8E-sphingadienine |
| Sphd | 35 | 35 | <ANY> 012xx00xxxx0000000000000000000 | |||
| SphdC18 | nsu* | sph | 5 | 5 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*2211112211222222223 | 4E,8E-sphingadienine |
| SphdC18 | 5 | 5 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[CH]=[CH]/[CH2][CH2]/[CH]=[CH]/[CH](O)[CH](N)[CH2]O onoDDddDDddddddddd 0xxxx00xx000000000 | |||
| Sphn | nsu* | sph | 6 | 6 | *1OCC^SC^RCCCCCCCCCCC/5O*3/4N*2 | any sphinganine (D-erythro- or D-threo-2-amino-1,3-diol C14-24) |
| Sphn | 6 | 6 | <ANY> 0x2000000000000000000000000000 | |||
| Spht | nsu* | sph | 5 | 5 | *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 | any 4E,8E,10E-sphingatrienine |
| Spht | 5 | 5 | <ANY> 012xx00xxxx0000000000000000000 | |||
| SR9b1SphdC18 | nsu* | sph | 6 | 6 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2211112210222222233 | (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17 |
| SR9b1SphdC18 | 6 | 6 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddDDddddddddd 012xx00xx000000000 | |||
| SR9b1SphdC19 | nsu* | sph | 112 | 112 | *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233 | (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18 |
| SR9b1SphdC19 | 112 | 112 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2]/[C]([CH3])=[CH]/[CH2][CH2]/[CH]=[CH]/[C@@H](O)[C@@H](N)[CH2]O onoDDddDDdddddddddd 012xx00xx0000000000 | |||
| SRCetLys | nsu* | pep | 9 | 9 | A1dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) |
| SRCetLys | 9 | 9 | [CH2](N)[CH2][CH2][CH2][C@H](N[C@H]([CH3])[C](=O)O)[C](=O)O andddnaxd 010000020 | |||
| SRDhpa | nsu* | lip | 5 | 5 | *1OC^SCC^RCC/4O*2/6O*4/3=O01213 | 2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid) |
| SRDhpa | 5 | 5 | [CH3][C@@H](O)[CH2][C@H](O)[C](=O)O aodod 01020 | |||
| SRSphnC16 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223 | SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol) |
| no configuration variants are populated | onoddddddddddddd (acyclic) | |||||
| SRSphnC18 | nsu* | sph | 11 | 11 | *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2211222222222222223 | SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol) |
| SRSphnC18 | 11 | 11 | [CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][C@@H](O)[C@@H](N)[CH2]O onoddddddddddddddd 012000000000000000 | |||
| SRSphnC22 | nsu* | sph | 0 | 0 | *1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223 | SR-sphinganine C22 |
| no configuration variants are populated | onoddddddddddddddddddd (acyclic) | |||||
| SS3,5HOHex | nsu* | lip | 7 | 7 | *1OCCC^SCC^SC/7O*5/5O*3/3=O021213 | 3S,5S-dihydroxyhexanoic acid |
| SS3,5HOHex | 7 | 7 | [CH3][C@H](O)[CH2][C@H](O)[CH2][C](=O)O adodod 001010 | |||
| SSCetLys | nsu* | pep | 7 | 7 | A1dddh_2*N_6*NC^RCO/4=O/3C012222013 | (2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) |
| SSCetLys | 7 | 7 | [CH2](N)[CH2][CH2][CH2][C@H](N[C@@H]([CH3])[C](=O)O)[C](=O)O andddnaxd 010000010 | |||
| Steviol | nsu* | 63 | 63 | @steviol~22201220102202202303 | steviol ((5b,8a,9b,10a,13a)-13-hydroxykaur-16-en-18-oic acid) | |
| Steviol | 63 | 63 | C[C@@]1([C](O)=O)CCC[C@]2(C)[C@H]1CC[C@]3(C4)[C@@]2([H])CC[C@@](O)(C4=C)C3 ddddddddddddoddDDdad 00022002210010000000 | |||
| Suc | nsu* | 96 | 79 | *OCCCCO*/6=O/3=O0220 | succinic acid (HOOC-CH2-CH2-COOH) | |
| Suc | 96 | 79 | [C](=O)(O)[CH2][CH2][C](=O)(O) adda 0000 | |||
| Tau | nsu* | pep | 1 | 1 | *1OSCCN*3/3=O/3=O022 | taurine (2-aminoethanesulfonic acid) |
| Tau | 1 | 1 | [CH2](N)[CH2][1S](=O)(=O)O adn 000 | |||
| Thr | nsu | pep | 138 | 125 | A21m_2*N0113 | threonine (2S,3R) |
| L-Thr ?-Thr | 70 68 | 63 62 | [CH3][C@@H](O)[C@H](N)[C](=O)O anod 0120 2 variants possible; use an icon → anod 0430 | |||
| Trp | nsu | pep | 3 | 3 | A2_2*N_2*C(CC^ZCC^ZCC^ZC$4/5NC$3)01201001111 | tryptophan |
| L-Trp | 3 | 3 | [C]12=[CH][CH]=[CH][CH]=[C]2N[CH]=[C]1[CH2][C@H](N)[C](=O)O andDNDDDDDD 01000000000 | |||
| Tyr | nsu | pep | 24 | 24 | A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O012011011 | tyrosine |
| ?-Tyr D-Tyr L-Tyr | 12 8 4 | 12 8 4 | [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][CH](N)[C](=O)O andDDDODD 040000000 [CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@@H](N)[C](=O)O andDDDODD 020000000[CH]1=[CH][C](O)=[CH][CH]=[C]1[CH2][C@H](N)[C](=O)O andDDDODD 010000000 | |||
| Val | nsu | pep | 22 | 8 | A2dm_2*N_3*C01133 | valine |
| L-Val ?-Val | 19 3 | 5 3 | [CH3][CH]([CH3])[C@H](N)[C](=O)O anddd 01000 [CH3][CH]([CH3])[CH](N)[C](=O)O anddd 04000 | |||
Residue is a name of the residue. When expanded, all anomeric, absolute and ringsize configurations are shown. Superclasses and aliases are in green.
Size is a type or carbon skeleton size of the residue:
- di, tri, tet, pen, hex, hep, oct, non, dec = sugars and derivatives; indicates the total number of carbons
- nsu = polyvalent non-sugar residues,
- mva = monovalent non-sugar residues (Ac, Me etc.)
- star (*) after Size means that residue can have NO different absolute configurations (e.g. Ac) or it's already specified in the residue name (e.g. LDmanHep, Kdo)
Type is a structural class of the residue:
- ald = cyclic aldose
- ket = cyclic ketose
- opn = open chain sugar
- sug = aldose, ketose or open-chain sugar (for superclasses)
- ol = alditol
- alk = alkyl
- lip = acyl
- sph = sphingoid
- ino = inositol derivative
- pep = amino acid
- not specified = none of the above
Abundance is how many times the residue and its forms appear in the database. Multiple instances within a single compound are counted as many times, as residue appear in the structure. If a residue and its configuration are considered widespread during structure iteration (see GRASS), its abundance is italized.
Structures is in how many distinct compounds the residue and its forms appear (multiple instances within a single compound are counted only once).
Proton count is a character code, each character specifying how many protons are attached to a corresponding atom, as numbered in the structural formula. Default positions that can form an outgoing bond are highlighted in red. When expanded, atomic patterns aligned to this code are displayed in this column.
WURCS is residue or modification code in WURCS 2.0 notation. If a residue can have absolute configurations (i.e. it is optically active and configuration is not a part of its name), its code is given for D-configuration. Star indices reflect substitution positions (carbon numbers); upon usage they should be reordered sequentially, and unused stars should be removed together with indices.
Description are the residue IUPAC name and other notes.
Atom types is <ANY> (unknown carbon skeleton size) or a character code for each ring form, each character corresponding to a carbon position, as numbered in the structural formula. Atomic patterns are aligned with proton count. Possible characters are:
- o = >CH-OH (hydroxy)
- n = >CH-NH- (amino)
- a = -COOH or -XOnOH, e.g. phosphate (acid)
- h = >CH-XH (carbon a hydrogenated heteroatom, e.g. -SH)
- A = -CHO or -C(OH)2 (carbon able to form a hemiacetal)
- d = -CH2- or >CH- or >CH< (deoxy)
- D = -CH= or >CH= (deoxy sp2) or sp-C
- O = -C(OH)= (hydroxy sp2)
- N = -C(NHR)= (amino sp2) or -CONH2 (amide)
- H = -CH(XH)= (sp2 carbon a hydrogenated heteroatom, e.g. -SH)
- x = other carbon (>C=O, etc.), including >C-OMe
- . = non-carbon atom included in atom numbering (except phosphate and sulfate functions)
- ? = any OR yet unclear
Stereocode is a per-atom stereo configuration of each residue form, each character corresponding to a carbon position, as numbered in the structural formula. Possible characters are:
- 0 = achiral sp3 carbon or aromatic sp2 carbon
- 1 = l-carbon (pointing left in Fisher projection; in non-sugars, most often S-atom is l)
- 2 = d-carbon (pointing right in Fisher projection; in non-sugars, most often R-atom is d)
- 3 = replaces 1 when absolute configuration is unknown and a stereocode is given for a D-form
- 4 = replaces 2 when absolute configuration is unknown and a stereocode is given for a D-form
- x = any configuration is possible (including 0,1,2) or aliphatic sp2 carbon
An icon 
is a link to structural formula, list of isomers (if ambiguous), SMILES string(s), list of stereomers (if ambiguous, per isomer), 3D model(s), and atom coordinates.
An icon is a link to corresponding MonosaccharideDB entry.
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Residue Size (* = enanthiomericity) Type Abundance Compounds Protonation Default linkage WURCS Description -> Configuration Abundance Compounds Atom pattern SMILES count SMILES strings ANY * 200 111 1superclass: any residue -> ANY 200 111 <ANY> 1 Subst1 * 780 693 1 @Subst1 alias: another substituent -> putrescine (atypical) 28 1 NCCCCN -> nicotinic acid (atypical) 24 1 O=C(O)C1=CN=CC=C1 -> acacic acid (atypical) 23 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@H]4CC(C)(C)[C@@H](O)C5 -> < untitled 0 > (atypical) 20 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O -> (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amine (atypical) 18 2 NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO ; NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO -> 6-hydroxyhexanoic acid (atypical) 17 2 O=C(O)CCCCCO ; C(O)CCCCC(=O)O -> cis-p-coumaric acid (atypical) 17 1 O=C(O)/C=C\c1ccc(O)cc1 -> hexahydroxydiphenic acid (atypical) 15 1 OC1=C(O)C(O)=C(C2=C(O)C(O)=C(O)C=C2C(O)=O)C(C(O)=O)=C1 -> oleuropein aglycon core (atypical) 15 1 C/C=C1[C@H](CC(O)=O)C(C(OC)=O)=CO[C@H]\1O -> (3S,5S,6R)-3,5-dihydroxy-6-methyloctanoic acid (atypical) 12 1 CC[C@@H](C)[C@@H](O)C[C@H](O)CC(O)=O -> sordaricin (atypical) 12 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@@H]4C[C@@]2(C=O)[C@@]3(C(O)=O)C(C(C)C)=C4 -> 2β,23-dihydroxy-acacic acid (atypical) 11 1 C[C@]12C[C@H](O)[C@H](O)[C@](CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@H]4CC(C)(C)[C@@H](O)C5 -> tyrosol (atypical) 11 1 OCCC1=CC=C(O)C=C1 -> (2R,3S)-3-phenylisoserine (atypical) 10 1 N[C@@H](c1ccccc1)[C@@H](O)C(=O)O -> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 10 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O -> cis-cinnamic acid (atypical) 9 1 O=C(O)/C=C\C1=CC=CC=C1 -> 10-hydroxy-oleuropein aglycon core (atypical) 7 1 COC(=O)/C1=C/O[C@@H](O)/C(=C/CO)C1CC(=O)O -> 3-(3,4-dihydroxyphenyl)-propionic acid (atypical) 7 1 O=C(O)CCC1=CC=C(O)C(O)=C1 -> echinocystic acid (atypical) 7 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> hydroxypyridylhomothreonine (atypical) 7 1 C[C@@H]([C@H](N)C(N)=O)[C@H](O)c1ccc(O)cn1 -> presenegenin (atypical) 7 1 C[C@@]12CC[C@@H]3[C@@](C[C@H](O)[C@H](O)[C@]3(C(O)=O)C)(C)[C@H]1CC=C4[C@@]2(CO)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5 -> uracil (atypical) 7 3 O=c1cc[nH]c(=O)[nH]1 ; ; O=c1cc[nH]c(=O)[nH]1 -> vanillic acid (atypical) 7 1 COC1=CC(C(O)=O)=CC=C1O -> 2-methylhexa-2Z,4E-dienoic acid (atypical) 6 1 C/C=C/C=C(/C)\C(=O)O -> 3-(4-hydroxyphenyl)-propionic acid (atypical) 6 1 O=C(O)CCC1=CC=C(O)C=C1 -> 6E,10E,14Z-20-hydroxy-3S-geranyllinalool (atypical) 6 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C(CO)/C -> fusicoccin Q aglycon (atypical) 6 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> O-antigen (atypical) 6 0 -> 2-methylhexa-2Z,4Z-dienoic acid (atypical) 5 2 C/C=C\C=C(/C)\C(=O)O ; C\C=C/C=C(/C)\C(=O)O -> 2R,31-dihydroxy dotriacontanoic acid (atypical) 5 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O -> 3-hydroxyasparagine, BHN (atypical) 5 1 NC(=O)C(O)[C@H](N)C(=O)O -> 3-phenylpropanoic acid (atypical) 5 1 O=C(CCC1=CC=CC=C1)O -> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 5 1 OC1=CC(O)=CC(CO)=C1 -> 6R-linalool (atypical) 5 1 C/C(C)=C\CC[C@@](C)(O)C=C -> acacic acid 21,28-lactone (atypical) 5 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> fusicoccin A aglycon (atypical) 5 1 COC[C@]1(CC[C@]2([H])/C1=C\[C@]3([C@@H](O)CC([C@](COC(C)=O)([H])C)=C3[C@H]([C@@H]([C@@H]2C)O)O)C)[H] -> pregn-6-ene-3,5,8,12,14,17,20-heptol (atypical) 5 1 CC(O)[C@]3(O)CC[C@]4(O)[C@]2(O)/C=C\[C@@]1(O)C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C -> (Z)-2-hexenoic acid (atypical) 4 1 CCC/C=C\C(=O)O -> 2,4-dinitrophenol (atypical) 4 2 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O ; O=N(=O)c1ccc(O)c(N(=O)=O)c1 -> 2,6-dimethyl-6-hydroxy-octa-2E,7-dienoic acid (atypical) 4 1 C=CC(O)(C)CC/C=C(C)/C(O)=O -> 2R,16S,17R,21S-tetrahydroxyhexacosanoic acid (atypical) 4 1 CCCCC[C@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCC[C@@H](O)C(=O)O -> 3,3-dimethylacrylic acid (atypical) 4 1 O=C(O)/C=C(C)/C -> 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid (atypical) 4 1 CCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O -> crotonic acid (atypical) 4 2 C/C=C/C(O)=O ; C/C=C/C(=O)O -> foliamenthic acid (atypical) 4 1 O=C(O)/C(C)=C/CC/C(C)=C/CO -> oleoside aglycon (atypical) 4 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC(=O)O -> p-hydroxyphenylacetic acid (atypical) 4 1 O=C(O)CC1=CC=C(O)C=C1 -> sordaricin B (atypical) 4 1 CC(C)/C3=C/[C@@H]2C[C@]4(C(=O)O)[C@@H]1CC[C@@H](C)[C@H]1C[C@@]2(CO)[C@]34C(=O)O -> syringic acid (atypical) 4 1 OC(C(OC)=CC(C(O)=O)=C1)=C1OC -> threo-syringoylglycerol (atypical) 4 1 O[C@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO -> (+)-simulanol (atypical) 3 1 COc3cc([C@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@@H]2CO)cc(OC)c3O -> (1S,2S,3R,4S)-3-(hydroxymethyl)-2-((R)-1-hydroxypropan-2-yl)-4-methylcyclopentan-1-ol (atypical) 3 1 C[C@@H]1[C@@H](CO)[C@H]([C@@H](C)CO)[C@@H](O)C1 -> (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (atypical) 3 1 OC(/C(CO)=C/CCC(C)(O)C=C)=O -> (R)-1-(4-hydroxyphenyl)ethane-1,2-diol (atypical) 3 1 OC[C@H](O)c1ccc(O)cc1 -> (Z)-3-methylpent-2-enedioic acid (atypical) 3 2 C/C(=C/C(=O)O)/CC(=O)O ; C/C(=C/C(=O)O)/CC(=O)O -> 2,4-dihydroxyhexanedioic acid (atypical) 3 1 O=C(O)CC(O)CC(O)C(=O)O -> 2-methylhexa-2E,4E-dienoic acid (atypical) 3 2 C/C=C/C=C(C)/C(=O)O ; C\C=C/C=C(/C)/C(=O)O -> 3,4,5-trihydroxysalicylic acid (atypical) 3 1 OC1=C(O)C(O)=C(O)C(C(O)=O)=C1 -> 3-methylcrotonic acid (atypical) 3 1 O=C(O)/C=C(C)/C -> 3S-amino-nonadec-1,2(E)-ene-4S,5R-diol (atypical) 3 1 C=C[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC -> 4-formyl-4-imidazolin-2-one (atypical) 3 1 O=Cc1c[nH]c(=O)[nH]1 -> 4-hydroxy-2-Methylenebutanoic acid (atypical) 3 1 C=C(CCO)C(=O)O -> 6,7-dihydrofoliamenthic acid (atypical) 3 1 O=C(O)/C(C)=C/CCC(C)CCO -> 6S-menthiafolic acid (atypical) 3 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O -> dicrotalic acid (atypical) 3 1 O=C(O)CC(O)(C)CC(O)=O -> inosine (atypical) 3 2 O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O ; O=c1[nH]cnc2c1ncn2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O -> machaerinic acid (atypical) 3 1 O[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC([C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C)C(O)=O)(C)C)[H])[H])C -> O-polysaccharide (atypical) 3 0 -> oleanolic acid (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C -> peptidoglycan (atypical) 3 0 -> quillaic acid (atypical) 3 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CCC12 -> trimethylsilanol (atypical) 3 2 C[Si](C)(C)O ; C[Si](C)(C)O -> (-)-quinic acid (atypical) 2 1 O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1 -> (1S,2R,3S,4S)-3-(hydroxymethyl)-4-((R)-1-hydroxypropan-2-yl)-2-methylcyclopentan-1-ol (atypical) 2 1 C[C@@H]1[C@@H](CO)[C@H]([C@@H](C)CO)C[C@@H]1O -> (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 2 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]3O -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C14 (atypical) 2 1 C/C(CCCCC)=C\CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4R)-4-hydroxysphinganine-C18 (atypical) 2 1 CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO -> (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (atypical) 2 1 OCC(/C(C)=C/CC/C(C)=C/CO)=O -> (S)-1-(4-hydroxyphenyl)ethane-1,2-diol (atypical) 2 1 OC[C@@H](O)c1ccc(O)cc1 -> (S)-3,4-dihydroxy-2-methylenebutanoic acid (atypical) 2 1 C=C(C(=O)O)[C@H](O)CO -> (Z)-2-methyl-3-((2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (atypical) 2 1 C/C(=C/[C@@H]1OC1[C@H]2O[C@H]2C)C(=O)O -> 1,6-diaminohexane (atypical) 2 1 NCCCCCCN -> 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylic acid (atypical) 2 1 O=C1CCC=CC1(O)C(O)=O -> 1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (atypical) 2 1 O=C(O)/C1=C/OC(O)C2/C(CO)=C\CC12 -> 2-((S)-oxiran-2-yl)propane-1,2-diol (atypical) 2 1 CC(O)([C@H]1OC1)CO -> 2-ethylacrylic acid (atypical) 2 1 CCC(=C)C(=O)O -> 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid (atypical) 2 1 C=CC(O)(C)CC/C=C(CO)/C(O)=O -> 2-methyl-2-hydroxybutanoic acid (atypical) 2 1 CCC(O)(C)C(O)=O -> 2-methylaminobenzoic acid (atypical) 2 1 O=C(O)C1=CC=CC=C1NC -> 2-methylbutanoic acid (atypical) 2 1 CCC(C)C(=O)O -> 2-methylhexa-2E,4Z-dienoic acid (atypical) 2 2 C/C=C\C=C(/C)\C(=O)O ; C/C=C/C=C(\C)\C(=O)O -> 2α,3α,19α,23-tetrahydroxyurs-12-ene-24,28-dioic acid (atypical) 2 1 C[C@@H]5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C[C@@H](O)[C@@H](O)[C@@](C(=O)O)(C(=O)O)C1CC[C@]23C)[C@@H]4[C@]5(C)O -> 3,4-dihydroxy-cis-cinnamic acid (atypical) 2 1 O=C(O)/C=C\C1=CC=C(O)C(O)=C1 -> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 2 1 O=C(O)C1=CC(O)=C(O)C=C1 -> 3-amino-5,6,7-trihydroxy-octadecanoic acid (atypical) 2 1 CCCCCCCCCCCC(O)C(O)C(O)CC(N)CC(=O)O -> 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid (atypical) 2 1 C[C@]1(C(=O)O)CC[C@@]2(CO)C(=C3C=CC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1 -> 4-hydroxyphenylacetic acid (atypical) 2 1 C1=CC(=CC=C1CC(=O)O)O -> 5-hydroxymethyluracil (atypical) 2 1 O=c1[nH]cc(CO)c(=O)[nH]1 -> 5-methoxy-trans-dihydrodehydrodiconiferyl alcohol (atypical) 2 1 COc3cc([C@H]2Oc1c(OC)cc(CCCO)cc1[C@@H]2CO)cc(OC)c3O -> 5-methyluracil (atypical) 2 1 Cc1c[nH]c(=O)[nH]c1=O -> 5-pentylbenzene-1,3-diol (atypical) 2 1 OC1=CC(CCCCC)=CC(O)=C1 -> 6-((biotynoyl)amino)hexanoic acid (amide) (atypical) 2 0 -> 6-amino-hexanol (atypical) 2 1 OCCCCCCN -> 6Z-foliamenthic acid (atypical) 2 1 O=C(O)/C(C)=C/CC/C(C)=C\CO -> alaninol (atypical) 2 1 NC(C)CO -> cyclopentane derivative (atypical) 2 0 -> cytosine (atypical) 2 1 Nc1cc[nH]c(=O)n1 -> DDMP (atypical) 2 1 CC1=C(O)C(CC(O)O1)=O -> dithiohexanol (atypical) 2 1 OCCCCCCSSCCCCCCO -> entagenic acid (atypical) 2 1 OC([C@]12CCC(C)(C[C@H]1C3=CC[C@H]4[C@@](CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)([C@@]3([C@H]([C@H]2O)O)C)C)C)=O -> euphorbin A aglycon 1 (atypical) 2 1 O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3C(O)=O)O)C(O)=O -> furan-2-carboxylic acid (atypical) 2 2 O=C(O)c1ccco1 ; O=C(O)C1=CC=CO1 -> gonocaryoside E core aglycon (atypical) 2 2 C[C@@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O ; C[C@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O -> hexa-2Z,4E-dienoic acid (atypical) 2 1 C/C=C/C=C\C(=O)O -> icariside B1 aglycone (atypical) 2 1 CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O -> ISIR-050 aglycon (atypical) 2 1 COC[C@]/1(O)CCC3C1=C/[C@]2(C)CC/C(C(C)C)=C2/[C@H](O)[C@@H](O)[C@H]3C -> isorhamnetin (atypical) 2 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O -> latifolicinin C acid (atypical) 2 1 c1cc(ccc1CC(C(=O)O)O)O -> loganic acid aglycon (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@@H]2C)O -> medicagenic acid (atypical) 2 1 CC1(C)CC[C@]2(C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@](C(O)=O)(C)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 -> O7 antigen (atypical) 2 0 -> pinoresinol (atypical) 2 1 OC1=C(OC)C=C(C2C3COC(C4=CC(OC)=C(O)C=C4)C3CO2)C=C1 -> salicortin (atypical) 2 0 -> scyllo-quercitol (atypical) 2 1 C1[C@H]([C@@H](C([C@@H]([C@H]1O)O)O)O)O -> secologanin aglycon diacetal (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@H](C=C)[C@@H]1CC(O)O)OC -> < untitled 1 > (atypical) 2 1 CC(C(N)C(N)=O)C(O)C1=CN=CC=C1 -> < untitled 2 > (atypical) 2 1 CC(C(N)C(N)=O)C(O)C1=NC=C(O)C=C1 -> tetraphyllin B aglycon (atypical) 2 1 N#C[C@@]1(O)/C=C\[C@@H](O)C1 -> tyramine (atypical) 2 1 NCCc1ccc(O)cc1 -> zanhic acid (atypical) 2 1 CC5(C)CC[C@]4(C(=O)O)[C@H](O)C[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)C4C5 -> β-sitosterol (atypical) 2 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H] -> ((4S,4'S,5R)-2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolan)]-5-yl)methanol (atypical) 1 1 CC2(C)OC[C@@H]([C@H]1OC(C)(C)O[C@@H]1CO)O2 -> (+)-pinoresinol (atypical) 1 1 OC1=C(OC)C=C([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1 -> (1R,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol (atypical) 1 1 OC1=C(OC)C=C([C@@H](O)[C@@H](O)C)C=C1OC -> (1R,2S,5S)-2-((S)-1-carboxy-2-hydroxyethyl)-5-methylcyclopentane-1-carboxylic acid (atypical) 1 1 OC[C@@H](C(O)=O)[C@H]1CC[C@H](C)[C@H]1C(O)=O -> (1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetraol (atypical) 1 1 O[C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O -> (23R,25R)-spirost-5-ene-1,3,23-triol (atypical) 1 1 C[C@H]6CCC5(OC4CC3C2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C)[C@@H](O)C6 -> (2E)-3,4-dimethyl-2-pentenoic acid (atypical) 1 1 C/C(=C\C(=O)O)C(C)C -> (2E,4E)-7-hydroxydeca-2,4-dienoic acid (atypical) 1 1 CCCC(O)C/C=C/C=C/C(=O)O -> (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (atypical) 1 1 CCC(C)/C=C/CCCC(C)C(O)C/C=C/C=C/C(=O)O -> (2E,4E,8E,10E)-7-hydroxy-8-methyltetradeca-2,4,8,10-tetraenoic acid (atypical) 1 1 CCC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O -> (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C/C=O)=O -> (2R,3R)-2-methylbutane-1,2,3-triol (atypical) 1 1 C[C@H]([C@@](O)(C)CO)O -> (2R,3S)-sphinganine-C23 (atypical) 1 1 OC[C@@H](N)[C@H](O)CCCCCCCCCCCCCCCCCCCC -> (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]3O -> (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)[C@@H]3O -> (2R,4S,6R)-6-methyldihydro-2H-pyran-2,3,3,4(4H)-tetraol (atypical) 1 1 O[C@@H]1O[C@H](C)C[C@H](O)C1(O)O -> (2R,6S)-2-hydroxy-6-methyl-2H-pyran-5-one (atypical) 1 1 C[C@@H]1O[C@@H](O)/C=C\C1=O -> (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (atypical) 1 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O -> (2S)-4-amino-2-hydroxybutanoic acid (atypical) 1 1 O=C(O)[C@@H](O)CCN -> (2S)-sphinganine-C23 (atypical) 1 1 OC[C@H](N)C(O)CCCCCCCCCCCCCCCCCCCC -> (2S,3R)-8-methyl-4E,7E-sphingadienine-C17 (atypical) 1 1 CCCCCCCCC/C(C)=C/C/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C13 (atypical) 1 1 CCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C16 (atypical) 1 1 C/C(CCCCCCC)=C\CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,7E)-7-methyl-7-sphingenine-C11 (atypical) 1 1 CCC/C=C(C)/CCC[C@H]([C@H](CO)N)O -> (2S,3S,4R)-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (atypical) 1 1 O=C([C@H]([C@](C)(O)[C@H]1OC)N(C)C1=O)N -> (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](N)CO -> (2S,4E,17E,19E)-18-methyl-4,17,19-sphingatrienine-C32 (atypical) 1 1 OC([C@H](CO)N)/C=C/CC/C=C/CCCCCCC/C=C(C)/C=C/CCCCCCCCCCCC -> (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO -> (2Z,5E)-7-hydroxy-2-methyl-4-oxoocta-2,5-dienoic acid (atypical) 1 1 C/C(=C/C(=O)/C=C/C(C)O)C(=O)O -> (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C\C=O)=O -> (E)-1-carboxy-4-(N,5-dihydroxy-3-methylpent-2-enamido)-N,N-dimethylbutan-1-amine oxide (atypical) 1 1 C/C(=C\C(=O)N(O)CCCC(C(=O)O)N(C)(C)=O)CCO -> (E)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (atypical) 1 1 C/C(=C\C(=O)N(O)CCCC(C(=O)O)N(C)C)CCO -> (E)-hex-2-enoic acid (atypical) 1 1 CCC/C=C/C(=O)O -> (Z)-hex-2-enoic acid (atypical) 1 1 CCC/C=C\C(=O)O -> 1,2-diaminocyclobutene-3,4-dione (atypical) 1 1 O=C1C(N)=C(N)C1=O -> 10-hydroxy-(5αh)-6-epidihydrocornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](CO)C[C@H](O)C12 -> 10-hydroxy-phthioceranol (atypical) 1 0 -> 13-cis-crocetin (atypical) 1 1 C/C(=C\C=C\C=C(C)/C=C/C=C(C)/C(=O)O)/C=C/C=C(C)/C(=O)O -> 16-O-demethyl 3-epifusicoccin J aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one (atypical) 1 1 CC(C)(O)CCC(=O)[C@](C)(O)C3C(O)C[C@@]4(C)C2C/C=C/1C(CC(O)C(O)C1(C)C)[C@@]2(C)CC[C@]34C -> 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione (atypical) 1 1 OC1=CC(C(OC2=C(O)C(O)=C3)=O)=C(C2=C3C(O4)=O)C4=C1O -> 2,3-butanediol (atypical) 1 1 CC(O)C(O)C -> 2,3-dihydroxy-3-methylbutanoic acid (atypical) 1 1 OC(C(C(C)(C)O)O)=O -> 2,3-dihydroxy-undec-4-enoic acid (atypical) 1 1 CCCCCC/C=C/C(O)C(O)C(=O)O -> 2,4-decadienoic acid (atypical) 1 1 CCCCC/C=C/C=C/C(=O)O -> 2,5,7-trihydroxy-2-methylchroman-4-one (atypical) 1 1 O=C(CC(O)(C)O1)C2=C1C=C(O)C=C2O -> 2,5-dihydroxyterephthalic acid (atypical) 1 1 O=C(O)c1cc(O)c(C(=O)O)cc1O -> 2,6-dihydroxybenzoic acid (atypical) 1 1 C1=CC(=C(C(=C1)O)C(=O)O)O -> 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid (atypical) 1 1 O=C(C(C=C(C(O)=C1O2)O)=C1C(C(C(O)=O)C(O)=O)[C@H](O)C2=O)O -> 2-amino-6-methyldec-6-en-1-ol (atypical) 1 1 CCC/C=C(C)/CCC[C@@H](N)CO -> 2-aminoheptanedioic acid, 2-aminopimelic acid (atypical) 1 1 OC(CCCC[C@H](N)C(O)=O)=O -> 2-deoxy-streptamine (atypical) 1 1 N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)C1 -> 2-hydroxy-2-ethylmalonic acid (atypical) 1 1 O=C(O)C(CC)(O)C(O)=O -> 2-hydroxyheptadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCC/C=C/C(O)C(=O)O -> 2-hydroxyhexadec-3-enamidic acid (atypical) 1 1 CCCCCCCCCCCC/C=C/[C@@H](O)C(=O)O -> 2-hydroxyhexadec-3-enoic acid (atypical) 1 1 CCCCCCCCCCCC/C=C/[C@@H](O)C(=O)O -> 2-methylbut-3-en-2-ol (atypical) 1 1 CC(C=C)(C)O -> 2-tetradecyl-hexadecanol (atypical) 1 1 OCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC -> 23,24-dihydroxyneoruscogenin (atypical) 1 1 C=C6CO[C@@]5(O[C@H]4C[C@H]3[C@@H]2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)[C@H]2CCC3(C)C4[C@@H]5C)C(O)C6O -> 2R-hydroxy-pentadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> 2R-hydroxynonadecanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O -> 3,3',5-trihydroxy-2-biphenylcarboxylic acid (atypical) 1 1 O=C(O)c1c(O)cc(O)cc1-c1cccc(O)c1 -> 3,4,5-trihydroxytoluene (atypical) 1 1 CC1=CC(O)=C(O)C(O)=C1 -> 3,4-dihydroxybenzoic acid (atypical) 1 1 O=C(O)c1ccc(O)c(O)c1 -> 3,5-dihydroxy-6-amino-hexanoic acid (atypical) 1 1 NCC(O)CC(O)CC(=O)O -> 3-(carboxymethoxy)-2,3-dihydroxypropanoic acid (atypical) 1 1 O=C(O)COC(O)C(O)C(=O)O -> 3-amino-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one (atypical) 1 1 N/C1=C(O)/C(=O)C(O)C(CO)C1 -> 3-aminobutyric acid (atypical) 1 1 CC(N)CC(O)=O -> 3-aminopropanoic acid (atypical) 1 1 OC(=O)CCN -> 3-formyl-rifamycin SV (atypical) 1 1 C[C@@]([C@@](O)([H])[C@@]([C@](O)([H])[C@@]([C@@](OC(C)=O)([H])[C@]([C@](OC)([H])/C=C/O[C@@]1(C(C2=C(O1)C(C)=C(O)C3=C(O)C4=C(C=O)C(O)=C32)=O)C)([H])C)([H])C)([H])C)([H])/C=C/C=C(\C(O)=N\4)C -> 3-hydroxy-6-oxo-1,4-dioxane-2-carboxylic acid (atypical) 1 1 O=C(C(C(O)OC1)OC1=O)O -> 3-hydroxyheneicosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(O)CC(O)=O -> 3-methylbut-2-en-1-ol (atypical) 1 1 OC/C=C(C)/C -> 3-[(2-aminoethyl)sulfanyl]propan-1-ol (atypical) 1 1 NCCSCCCO -> 3-α-hydroxyfusicoccin J aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> 30-norolean-12,20(29)-dien-3β-ol-28-oic acid (atypical) 1 1 CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2C(O)=O)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C -> 34-carboxyl-2β-methyl-bacteriohopane-32,33-diol (atypical) 1 1 CC(CCC(O)C(O)C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)C[C@@H](C)C[C@]5(C)C4CCC3[C@@]2(C)CC1 -> 4,14-dihydroxyhypocretenoic acid (atypical) 1 1 CC1=CC(=O)C2=C(CO)CC[C@@H](CC(=O)O)C[C@]12O -> 4,6-dimethyl-2-hydroxypyrimidine (atypical) 1 1 Cc1cc(C)nc(O)n1 -> 4-(2,4,22-trihydroxy-21-methyl)tetracosylphenol (atypical) 1 1 CCC(O)C(C)CCCCCCCCCCCCCCCCC(O)CC(O)Cc1ccc(O)cc1 -> 4-(2-hydroxypropyl)-2,6-dimethoxyphenol (atypical) 1 1 OC1=C(OC)C=C(CC(O)C)C=C1OC -> 4-bromobenzoic acid (atypical) 1 1 O=C(O)c1ccc(Br)cc1 -> 4-decenoic acid (atypical) 1 1 CCCCC/C=C/CCC(=O)O -> 4-methyl-5-hydroxyvaleric acid (atypical) 1 1 CC(CO)CCC(=O)O -> 5,7-dihydroxy-2-methyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C=C(O)C=C2O -> 5-(hydroxymethyl)benzene-1,2,3-triol (atypical) 1 1 OCC1=CC(O)=C(O)C(O)=C1 -> 5-aminopentanol (atypical) 1 1 NCCCCCO -> 5-hydroxypentanoic acid (atypical) 1 1 O=C(O)CCCCO -> 5-hydroxypyrogallol (atypical) 1 1 OC1=C(O)C(O)=CC(O)=C1 -> 6-hydroxyluteolin (atypical) 1 1 O=C(C1=C(O)C(O)=C(O)C=C1O2)C=C2C3=CC(O)=C(O)C=C3 -> 6-phenyl-1-aminohexane (atypical) 1 1 NCCCCCCc1ccccc1 -> 6R,9R-dihydroxy-3-keto-ionol-4-ene (atypical) 1 1 CC1=CC(CC(C)(C)[C@]1(O)/C=C/[C@H](O)C)=O -> 7-hydroxydodeca-2E,4E,8E,10E-tetraenoic acid (atypical) 1 1 C/C=C/C=C/C(O)C/C=C/C=C/C(=O)O -> 8-epikingisidic acid aglycon (atypical) 1 1 C[C@@H]1[C@@H]2[C@@H](C(C(O)=O)=CO[C@H]2O)CC(O1)=O -> 8-hydroxy-2-deoxyguanosine (atypical) 1 1 Nc3nc1c(nc(O)n1[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]3 -> A (atypical) 1 0 -> amycolamicin aglycon 1 (atypical) 1 1 Cc1[nH]c(C(=O)O)c(Cl)c1Cl -> Ara, Rha, Gal, Glc, Ara-Ara, Ara-Ara-Ara, Ara-Hex, Hex-Hex, Hex-Hex-Hex (atypical) 1 0 -> ascosteroside C aglycon (atypical) 1 1 C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(=C)[C@@H]3CC4)C(C)C -> B (atypical) 1 0 -> barrigenol R1 (atypical) 1 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O -> bis(3,4-dihydroxyphenyl)methandiol (atypical) 1 1 OC1=C(O)C=CC(C(O)(O)C2=CC(O)=C(O)C=C2)=C1 -> C31-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O -> C31PA (atypical) 1 1 CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O -> C34-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O -> carnemycin H aglycon (atypical) 1 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1 -> coniferol (atypical) 1 1 COC1=CC(/C=C/CO)=CC=C1O -> deacetylfusicoccin A aglycon (atypical) 1 1 COC[C@]1(CC[C@]2([H])/C1=C\[C@]3([C@@H](O)CC([C@](CO)([H])C)=C3[C@H]([C@@H]([C@@H]2C)O)O)C)[H] -> deoxyloganic acid aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O -> dithioethanol (atypical) 1 1 OCCSSCCO -> eriodictyol (atypical) 1 1 O=C1C[C@H](OC2=C1C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3 -> erythro-guaiacylglycerol (atypical) 1 1 O[C@@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO -> eustomoside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H]([C@H](O)CO)[C@]2(O)CCO1 -> FC-THF aglycon (atypical) 1 1 COC[C@@H]3CCC\4C[C@H](O)[C@@H](O)/C2=C(C(C)C)/[C@H]1CCO[C@H]1[C@@]2(C)/C=C34 -> fusicoccin aglycon (atypical) 1 1 OC[C@@H]1CCC2/C1=C\[C@@]3(C)C([C@H](O)[C@@H](O)[C@H]2C)=C([C@@H](C)CO)C[C@H]3O -> fusicoccin H aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)CC3 -> fusicoccin R aglycon (atypical) 1 1 C[C@@H](CO)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> gabosine E (atypical) 1 1 O=C1C(CO)=C[C@@H](O)[C@@H](O)[C@@H]1O -> galactan (ID 31427) (atypical) 1 0 -> galactan or arabinogalactan (atypical) 1 0 -> gaudichaudioside A aglycone (atypical) 1 1 C/C(=C\CO)CC/C1=C(C=O)/C[C@H](O)C2[C@@](C)(CO)CCC[C@]12C -> gaudichaudioside D aglycone (atypical) 1 1 C/C(=C\CO)CCC1[C@](C)(O)C[C@H](O)C2[C@@](C)(CO)CCC[C@]12C -> glutaminol (atypical) 1 1 NC(=O)CCC(N)CO -> guaiacylglycerol (atypical) 1 1 OC(C1=CC=C(O)C(OC)=C1)C(O)CO -> hastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)[C@]12O -> hexa-2E,4Z-dienoic acid (atypical) 1 1 C/C=C\C=C\C(=O)O -> hydroxytyrosol (atypical) 1 1 OCCC1=CC(O)=C(O)C=C1 -> ID116250/ID116251/ID116252 (atypical) 1 0 -> indole-3-carboxylic acid (atypical) 1 1 O=C(O)C1=CNC2=CC=CC=C21 -> ISIR-005 aglycon (atypical) 1 1 COC[C@@H]2CCC\3C[C@H](O)[C@@H](O)/C1=C(C(C)C)/CC[C@@]1(C)/C=C23 -> iso-(R)-3-hydroxyundecanoic acid (iso-11:0 (3-OH)) (atypical) 1 1 CC(C)CCCCC[C@@H](O)CC(O)=O -> lisianthioside aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2CCOC(C3=CO[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO[C@H]1O)=O)=O -> maltol (atypical) 1 1 O=C1C=COC(C)=C1O -> menthiafolic acid (atypical) 1 1 C=CC(C)(O)CC/C=C(\C)C(=O)O -> methyl 2-acetoxy-3-hydroxy-3-(2-methoxy-2-oxoethoxy)propanoate (atypical) 1 1 O=C(OC)C(OC(C)=O)C(O)OCC(OC)=O -> methyl 2S-hydroxy-2-methylmalonate (atypical) 1 1 O=C(OC)[C@@](C)(O)C(O)=O -> mussaendoside A aglycon (atypical) 1 1 C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)([C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C -> mussaenosidic acid aglycon (atypical) 1 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O -> N-cyclohexylglycine (atypical) 1 1 O=C(O)CNC1CCCCC1 -> neuraminic acid 1,5-lactam (atypical) 1 1 O[C@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1 -> O-antigen (ID11207) (atypical) 1 0 -> O-linked carbamic acid (atypical) 1 1 C(O)(N)=O -> olean-12-en-28-al-3β,22β,24-triol (atypical) 1 1 C[C@]5(C)CC(O)C4(C=O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@]23C)C4C5 -> oleuropein aglycon core =SMILES O{1}[C@@H]1/C([C@@H](C{7}C(O)=O)C(C(OC)=O)=CO1)=C/C (atypical) 1 0 -> oleuropein aglycon core isomer (atypical) 1 1 C=CC1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)O -> phosphamide (atypical) 1 1 O=P(O)(O)N -> prenol (atypical) 1 1 C/C(C)=C/CO -> propane-1,2-diol (atypical) 1 1 CC(O)CO -> salicyl alcohol (atypical) 1 1 OC1=CC=CC=C1CO -> sebacic acid (atypical) 1 1 O=C(O)CCCCCCCCC(=O)O -> shanzhiside aglycon (atypical) 1 1 C[C@]2(O)C[C@@H](O)C1/C(C(=O)O)=C\O[C@@H](O)C12 -> SILES O{1}C{2}CO (atypical) 1 0 -> < untitled 3 > (atypical) 1 1 C/C(=C\CO)CC[C@]1(C)[C@@H](C)C/C=C/2[C@H]1CCCC2(C)C -> < untitled 4 > (atypical) 1 1 CCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O -> < untitled 5 > (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)C(=O)O -> < untitled 6 > (atypical) 1 1 CCCCCCCCCCCCO -> < untitled 7 > (atypical) 1 1 OCC(O)OC(CO)CO -> < untitled 8 > (atypical) 1 1 C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O -> spermidine (atypical) 1 1 NCCCNCCCCN -> stillingic acid (atypical) 1 1 CCCCC/C=C\C=C\C(=O)O -> streptamine (atypical) 1 1 N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C@@H]1O -> TBDPS (atypical) 1 1 CC(C)([Si](C1=CC=CC=C1)(C2=CC=CC=C2)O)C -> tetraphyllin A aglycon (atypical) 1 1 N#C[C@@]1(O)/C=C\CC1 -> threo-guaiacylglycerol (atypical) 1 1 COc1cc([C@@H](O)[C@H](O)CO)ccc1O -> trans-crotonic acid (atypical) 1 1 C/C=C/C(O)=O -> trifluoroacetic acid (atypical) 1 1 O=C(O)C(F)(F)F -> β-D-1-deoxy-amicetose (atypical) 1 1 C[C@@H](O1)[C@@H](O)CCC1 -> β-hydroxyhastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(O)[C@]12O Subst2 * 347 325 1 @Subst2 alias: another substituent -> spermidine (atypical) 28 1 NCCCNCCCCN -> biotine (atypical) 18 1 O=C(O)CCCC[C@@H]2SC[C@@H]1NC(=O)N[C@@H]12 -> ethyldiamine (atypical) 15 1 NCCN -> 2,4,10-trideacetyltaxol A (atypical) 10 1 CC1=C2[C@@H](O)C(=O)[C@@]3(C)C([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O -> carbamic acid methyl ester (atypical) 8 1 COC(N)=O -> 10-hydroxyoleoside aglycon (atypical) 7 1 O=C(O)C[C@@H]1C(C(=O)O)=CO[C@@H](O)/C1=C/CO -> 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid (atypical) 6 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C[CH](O)/C=C(C)/C(O)=O -> tyrosol (atypical) 6 1 OCCC1=CC=C(O)C=C1 -> 3,4,5-trihydroxysalicylic acid (atypical) 5 1 OC1=C(O)C(O)=C(O)C(C(O)=O)=C1 -> 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 5 1 C=C[C@@](C)(O)CC/C=C(CO)/C(O)=O -> < untitled 0 > (atypical) 5 1 C[C@@H](c1ccccc1)[C@H](N)C(=O)O -> uracil (atypical) 5 1 O=c1cc[nH]c(=O)[nH]1 -> (1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2R)-1-hydroxy-2-propanyl]-2-methylcyclopentanol (atypical) 4 1 [H][C@](C)(CO)[C@@H]1C[C@H](O)[C@H](C)[C@H]1CO -> 2-methyl-3-hydroxybutyric acid (atypical) 4 1 CC(O)C(C)C(=O)O -> 2R,17S,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 4 1 CCCC[C@@H](O)CCC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O -> 3-amino-5,6,7-trihydroxy-octadecanoic acid (atypical) 4 1 CCCCCCCCCCCC(O)C(O)C(O)CC(N)CC(=O)O -> alaninol (atypical) 4 1 NC(C)CO -> isolauric acid (atypical) 4 1 CC(C)CCCCCCCCC(=O)O -> jasuroside aglycon (atypical) 4 1 O[C@@H]1[C@@H](C)[C@@H](CO)[C@H]([C@@H](CC)CO)C1 -> proschiwalligenin PA3 (atypical) 4 1 CC1(C[C@@H]([C@@]2([C@@H]([C@@H]([C@@]3(C([C@H]2C1)=CC[C@@H]4[C@]5(CC[C@@H](C(C)([C@]5([H])CC[C@@]34C)C)O)C)C)O)O)CO)O)C -> (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile (atypical) 3 1 O[C@H]1C[C@@H](O)/C([C@H](O)[C@H]1O)=C\C#N -> 1-methylinosine (atypical) 3 1 Cn3cnc1c(ncn1C2O[C@H](CO)[C@@H](O)[C@H]2O)c3=O -> 2-hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione (atypical) 3 2 OC1=C(C)C(C(C)(C)CC1=O)=O ; OC1=C(C)C(C(C)(C)CC1=O)=O -> 2-hydroxymethyl-6-methyl-6-hydroxy-octa-2E,7-dienoic acid (atypical) 3 1 C=CC(O)(C)CC/C=C(CO)/C(O)=O -> 3,5-dihydroxy-6-methyloctanoic acid (atypical) 3 2 CCC(C)C(O)CC(O)CC(=O)O ; CCC(C)C(O)CC(O)CC(=O)O -> 4-formyl-4-imidazolin-2-one (atypical) 3 1 O=Cc1c[nH]c(=O)[nH]1 -> 5-hydroxymethyluracil (atypical) 3 1 O=c1[nH]cc(CO)c(=O)[nH]1 -> 6S-menthiafolic acid (atypical) 3 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O -> 8-epidesacylcynaropicrin (atypical) 3 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C -> erythro-guaiacylglycerol (atypical) 3 1 O[C@@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO -> hydroquinone (atypical) 3 1 OC1=CC=C(O)C=C1 -> lipid A (atypical) 3 0 -> sambacoside core structure (atypical) 3 1 C[C@H]1[C@H](O)C[C@@H](C(CO)CO)[C@@H]1CO -> syringaresinol (atypical) 3 1 COC1=CC(C2C3COC(C4=CC(OC)=C(O)C(OC)=C4)C3CO2)=CC(OC)=C1O -> wedeloside core structure (atypical) 3 1 C=C3[C@H](O)[C@@]24CCC1[C@@](C)(C[C@H](O)C[C@@]1(C(=O)O)C(=O)O)C2CC[C@]3(O)C4 -> (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 2 1 Oc1cc(O)c3c(c1)O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3O -> (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (atypical) 2 1 C=CC(C)(O)CC/C=C(CO)/C(O)=O -> (R)-3,7-dimethyloct-6-en-1-ol (atypical) 2 0 -> 1,4-butandiol (atypical) 2 1 C(O)CCCO -> 125I Bolton-Hunter reagent (atypical) 2 1 NC(=O)CCC2=CC=C(C(I)=C2)O -> 2,3-dihydroxy-2-methylbutanoic acid (atypical) 2 1 CC(O)C(C)(O)C(=O)O -> 2,4-dihydroxyphenol (atypical) 2 1 OC1=CC=C(O)C(O)=C1 -> 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (atypical) 2 1 NC(C(=O)O)C(O)c1ccc(O)cc1 -> 2-methyl-2-butenoic acid (atypical) 2 1 C/C=C(C)/C(=O)O -> 25-hydroxy-hexacosanoic acid (atypical) 2 1 CC(O)CCCCCCCCCCCCCCCCCCCCCCCC(O)=O -> 3,4-dihydroxy-cis-cinnamic acid (atypical) 2 1 O=C(O)/C=C\C1=CC=C(O)C(O)=C1 -> 4-hydroxy-2-methylenebutanoic acid (atypical) 2 1 C=C(CCO)C(=O)O -> 4-hydroxy-7-nitro-2,1,3-benzoxadiazol (atypical) 2 1 O=N(=O)c1ccc(O)c2nonc12 -> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 2 1 OC1=CC(O)=CC(CO)=C1 -> 5-hydroxypyrogallol (atypical) 2 1 OC1=C(O)C(O)=CC(O)=C1 -> 6β-hydroxy-boschnaloside aglycon (atypical) 2 1 C[C@]1([H])C[C@](O)([H])[C@]2([H])C(C=O)=CO[C@](O)([H])C12[H] -> 7,8-dihydroxycoumarin (atypical) 2 1 O=C1OC2=C(C=CC(O)=C2O)C=C1 -> 9-hydroxy-jasuroside aglycon (atypical) 2 1 O[C@@H]1[C@@H](C)[C@@H](CO)[C@H]([C@@H](CCO)CO)C1 -> ajugol aglycon (atypical) 2 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)[C@H](C[C@@]2(O)C)O)[H] -> anagalligenin A (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6([C@H](O)O5)[C@H]4CC(C)(C)C[C@@H]6O -> barrigenol R1 (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O -> barringtogenol C (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O -> camelliagenin A (atypical) 2 1 CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O -> cis-p-coumaric acid (atypical) 2 1 O=C(O)/C=C\c1ccc(O)cc1 -> coniferyl alcohol (atypical) 2 1 COC1=CC(/C=C/CO)=CC(O)=C1O -> D-mandelonitrile (atypical) 2 1 O[C@H](C1=CC=CC=C1)C#N -> euphorbin A aglycon 1 (atypical) 2 1 O=C1C=C([C@@](C(O)([C@@]1(O)O2)O)([H])C3=C2C(O)=C(C=C3C(O)=O)O)C(O)=O -> inner core (atypical) 2 0 -> isomyristic acid (atypical) 2 1 CC(C)CCCCCCCCCCC(=O)O -> linker (atypical) 2 0 -> loganic acid aglycon (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@@H]2C)O -> maesasaponin core aglycon (atypical) 2 1 C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4([C@@H](O)O5)[C@@H](O)[C@@H]6O -> oleuropein aglycon core isomer (atypical) 2 1 C=CC1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)O -> pentitol (atypical) 2 1 OCC(O)C(O)C(O)CO -> plantarenaloside aglycon (atypical) 2 1 O=CC1=CO[C@@H](O)[C@@]2([H])[C@]1(O)CC[C@H]2C -> presenegenin (atypical) 2 1 C[C@@]12CC[C@@H]3[C@@](C[C@H](O)[C@H](O)[C@]3(C(O)=O)C)(C)[C@H]1CC=C4[C@@]2(CO)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5 -> protoaescigenin (atypical) 2 1 C[C@]12CC[C@H](O)[C@](C)(CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O -> putranjivain A aglycon (atypical) 2 1 O=C(O)C1=CC(O)=C(O)C2=C1[C@@]([C@@](C[C@@]3(O)O4)(C(O)=O)[C@H](O5)[C@@]64[C@H](O)[C@@H](O)CO6)([H])[C@@]5(O)[C@@]3(O)O2 -> < untitled 1 > (atypical) 2 1 NCC/C1=C/CN([C+](N)N)C1 -> < untitled 2 > (atypical) 2 1 O=C(NC1=O)C=CN1 -> < untitled 3 > (atypical) 2 1 N(C=C(C=O)N1)C1=O -> sweroside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])CCO1 -> threo-guaiacylglycerol (atypical) 2 1 COc1cc([C@@H](O)[C@H](O)CO)ccc1O -> thymine (atypical) 2 1 Cc1c[nH]c(=O)[nH]c1=O -> uracil-5-carboxylic acid (atypical) 2 1 O=C(O)c1c[nH]c(=O)[nH]c1=O -> volkenin aglycon (atypical) 2 1 N#C[C@]1(O)/C=C\[C@H](O)C1 -> β-D-thevetose (atypical) 2 1 CO[C@H]1[C@H](O)[C@@H](O)O[C@@H](O)[C@@H]1O -> (+)-1-hydroxy-pinoresinol (atypical) 1 1 OC1=C(OC)C=C([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1 -> (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]3O -> (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)[C@@H]3O -> (2S)-liquiritigenin (atypical) 1 1 O=C1C(C=CC(O)=C2)=C2O[C@H](C3=CC=C(O)C=C3)C1 -> (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (atypical) 1 1 O=C([C@]([C@](C)(O)[C@H]1OC)(C(N)=O)N(C)C1=O)O -> (2S,3S,4R,Z)-2-aminoicos-10-ene-1,3,4-triol (atypical) 1 1 CCCCCCCCC/C=C\CCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO -> (3S,4R)-1-aminohexane-3,4-diol (atypical) 1 1 NCC[C@H](O)[C@H](O)CC -> (6S,9S)-vomifoliol (atypical) 1 1 O=C1CC(C)([C@@](C(C)=C1)(O)/C=C/[C@H](C)O)C -> 1,2S,3,4-tetrahydroisoquinoline-3-carboxylic acid (atypical) 1 1 O=C(O)C2Cc1ccccc1C[C@H]2C(=O)O -> 1,3-propandiol (atypical) 1 1 C(O)CCO -> 1,4-diaminobutane (atypical) 1 1 NCCCCN -> 1,5-pentandiol (atypical) 1 1 C(O)CCCC(O) -> 11-hydroxy-phthioceranol (atypical) 1 0 -> 14-hydroxycretenolide (atypical) 1 1 C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C -> 15-hydroxypentadecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCO -> 2,3,16,20,25-pentahydroxy-9-methyl-19-norlanost-5-ene-22-one (atypical) 1 1 CC(C)(O)CCC(=O)[C@](C)(O)C3C(O)C[C@@]4(C)C2C/C=C/1C(CC(O)C(O)C1(C)C)[C@@]2(C)CC[C@]34C -> 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one (atypical) 1 1 O=C1CC(O)C/C=C1/O -> 2,3-dihydroxymyristic acid (atypical) 1 1 CCCCCCCCCCCC(O)C(O)C(=O)O -> 2,4,6,8-tetramethylhexacosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)O -> 2,4,6-trimethylcerotic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)C(=O)O -> 2-(3S-5-carboxy-3,7,8-trihydroxy-2-oxochroman-4-yl)malonic acid (atypical) 1 1 O=C(C(C=C(C(O)=C1O2)O)=C1C(C(C(O)=O)C(O)=O)[C@H](O)C2=O)O -> 2-(hydroxymethyl)acrylonitrile (atypical) 1 1 C=C(C#N)CO -> 2-(p-tolyl)ethylamine (atypical) 1 1 Cc1ccc(CCN)cc1 -> 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid (atypical) 1 1 NC(C(=O)O)C(O)c1ccc(O)c(Cl)c1 -> 2-hydroxy-tetrahydrofuran (atypical) 1 1 OC1OCCC1 -> 2-methyl-butanoic acid (atypical) 1 1 CCC(C)C(=O)O -> 2-methylserine (atypical) 1 1 C[C@@](N)(CO)C(=O)O -> 2Z-foliamentic acid (atypical) 1 1 O=C(O)/C(C)=C\CC/C(C)=C/CO -> 3,4-dioxocyclobut-1-ene-1,2-amine (atypical) 1 1 Nc1c(N)c(=O)c1=O -> 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid (atypical) 1 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O -> 3,5-dihydroxy-6-amino-hexanoic acid (atypical) 1 1 NCC(O)CC(O)CC(=O)O -> 3,5-dihydroxybenzyl alcohol (atypical) 1 1 OCc1cc(O)cc(O)c1 -> 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone (atypical) 1 1 O=C1C(O)=C(C)OCC1 -> 3-hydroxy-9-methylicosa-4,8-dien-2-ol (atypical) 1 1 CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)C(=O)O -> 3S-hydroxy-L-asparagine (atypical) 1 1 N[C@H](C(=O)O)[C@H](O)C(=O)O -> 4-acetamido-3-hydroxy-3-methyl-5-oxoproline (atypical) 1 1 O=C(O)[C@H](C(C)(O)C1NC(C)=O)NC1=O -> 4-[2-(4-cyanophenyl)vinyl]aniline (atypical) 1 1 CNc2ccc(/C=C/c1ccc(C#N)cc1)cc2 -> 5,25-stigmastadienol (atypical) 1 1 C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C -> 5-(hydroxymethyl)benzene-1,2,3-triol (atypical) 1 1 OCC1=CC(O)=C(O)C(O)=C1 -> 6-deoxy-D-glycero-L-threo-4-hexosulose (atypical) 1 1 C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)C1=O -> 6-deoxy-HexN (atypical) 1 0 -> 6-methylptaquilosin (atypical) 1 1 C/C2=C/[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1[C@](C)(O)C23CC3 -> 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 1 1 C=C[C@](C)(O)CC/C=C(CO)/C(O)=O -> 7-hydroxytetradeca-2E,4E,8E,10E-tetraenoic acid (atypical) 1 1 CCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O -> 8-epihastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(=O)[C@]12O -> 8-phenyloctan-1-amine (atypical) 1 1 NCCCCCCCCC1=CC=CC=C1 -> 8-phenyloctan-1-ol (atypical) 1 1 OCCCCCCCCC1=CC=CC=C1 -> acetylaminofluorene (atypical) 1 1 CC(=O)Nc1ccc3c(c1)Cc2ccccc23 -> akebonoic acid (atypical) 1 1 C=C5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> all-trans-crocetin (atypical) 1 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C(=O)O)/C=C/C=C(C)/C(=O)O -> amycolamicin aglycon 2 (atypical) 1 1 C=C2CC[C@@H](O)[C@@H]3/C=C\[C@H](C)[C@H](C(=O)/C1=C(O)/C(C(C)C)NC1=O)[C@@H]23 -> Ara, Gal, Glc, Ara-Ara-Ara, Ara-Ara-Ara-Ara, Hex-Hex, Hex-Hex-Hex (atypical) 1 0 -> arabinan (ID 31426) (atypical) 1 0 -> bellidifolin (atypical) 1 1 OC1=CC=C(C2=C1OC3=C(C2=O)C(O)=CC(OC)=C3)O -> biotin (atypical) 1 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O -> C31-HPA (atypical) 1 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O -> coniferol (atypical) 1 1 COC1=CC(/C=C/CO)=CC=C1O -> crepiside C aglycone (atypical) 1 1 C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C(O)C[C@@H]12 -> deacetylmetaplexigenin (atypical) 1 1 CC([C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O -> deidaclin aglycon (atypical) 1 1 N#C[C@]1(O)/C=C\CC1 -> diethylamine (atypical) 1 1 NCCN -> gardoside aglycon (atypical) 1 1 O=C(O)C1=CO[C@H](O)[C@@H]2[C@H]1C[C@H](O)C2=C -> gaudichaudioside B aglycone (atypical) 1 1 C/C(=C\CO)CC/C1=C(CO)/C[C@H](O)C2[C@@](C)(CO)CCC[C@]12C -> gaudichaudioside E aglycone (atypical) 1 1 C/C(=C\CO)CCC1[C@](C)(O)C[C@H](O)C2[C@@](C)(C)C[C@H](O)C[C@]12C -> guaiacylglycerol (atypical) 1 1 OC(C1=CC=C(O)C(OC)=C1)C(O)CO -> hastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)[C@]12O -> heptylamine, 1-aminoheptane (atypical) 1 1 CCCCCCCN -> hydroconiferyl alcohol (atypical) 1 1 COc1cc(ccc1O)CCCO -> icariside B1 aglycone (atypical) 1 1 CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O -> icariside B2 aglycon (atypical) 1 1 O[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1 -> isononanoic acid (iso-9:0) (atypical) 1 1 CC(C)CCCCCC(O)=O -> isorhamnetin (atypical) 1 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O -> jaspofoliamoside C aglycon core (atypical) 1 1 O[C@H]1/C([C@H](CC(O)=O)C(C(O)=O)=CO1)=C/C -> jasuroside G aglycon (atypical) 1 1 O[C@@H]1[C@H](C)[C@@H](CO)[C@H]([C@@H](CC)CO)C1 -> L-lysinamide (atypical) 1 1 C(CCN)C[C@@H](C(=O)N)N -> L-norvaline (atypical) 1 1 CCCC(N)C(=O)O -> luteolin (atypical) 1 1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O -> mussaendoside P aglycon (atypical) 1 1 C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@]3(C)[C@]2(C)CC[C@]45[C@H]3CC[C@@H]6[C@@]4(C[C@@H](O)[C@H](O)C6(C)C)C5)C)=O)=O -> mussaenosidic acid aglycon (atypical) 1 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O -> N(tele)-2,4-nitrophenyl-L-histidine (atypical) 1 1 N[C@@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2)C(=O)O -> N(tele)-nitro-L-histidine (atypical) 1 1 N[C@H](Cc2cn(c1ccc(N(=O)=O)cc1N(=O)=O)cn2)C(=O)O -> neuraminic acid 1,5-lactam (atypical) 1 1 O[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1 -> nicotinic acid (atypical) 1 1 O=C(O)C1=CN=CC=C1 -> penstemoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(O)[C@]12O -> pentahydroxydiphenic acid (atypical) 1 1 O=C(C1=CC(C2=C(C(O)=C(C=C2C(O)=O)O)O)=C(O)C(O)=C1)O -> pregn-5-en-3β,16β-diol-20-one (atypical) 1 1 CC([C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> repandusinic acid A aglycon (atypical) 1 1 O=C(O)/C=C(\C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O -> side peptide chain (atypical) 1 0 -> sinapic alcohol (atypical) 1 1 COC1=C(O)C(OC)=CC(/C=C/CO)=C1 -> < untitled 4 > (atypical) 1 1 C/C2=C/C(=O)C1(O)c4c(/C=C\C1(O)C2)c(=O)c3c(O)cccc3c4=O -> < untitled 5 > (atypical) 1 1 C=C(C/C=C(C)/CC/C=C(C)\C)CCC(C)(C)/C=C/CC/C(C)=C\CO -> < untitled 6 > (atypical) 1 1 CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O -> < untitled 7 > (atypical) 1 1 CCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O -> < untitled 8 > (atypical) 1 1 CCCCCCCCCCCCO -> < untitled 9 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1(C(N)=O)C(=O)O -> < untitled 10 > (atypical) 1 1 O=C(O)CSCCCC(O)=O -> < untitled 11 > (atypical) 1 1 OCC(O)OC(CO)C(O)CO -> < untitled 12 > (atypical) 1 1 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O -> < untitled 13 > (atypical) 1 1 c1[nH]c(C[C@H]([N+](C)(C)C)C(O)=O)cn1 -> stigmasterol (atypical) 1 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C -> tetraphyllin B aglycon (atypical) 1 1 N#C[C@@]1(O)/C=C\[C@@H](O)C1 -> undecaprenol (atypical) 1 0 -> urospermal A (atypical) 1 1 O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\CO -> valoneic acid (atypical) 1 1 OC1=C(O)C=C(C(O)=O)C(C2=CC(O)=C(OC3=C(O)C(O)=C(O)C=C3C(O)=O)C=C2C(O)=O)=C1 Subst3 * 39 35 1 @Subst3 alias: another substituent -> 2-amino-3,4-dioxocyclobutanol (atypical) 10 1 NC1C(=O)C(=O)C1O -> dioxocyclobutylaminomethanol (atypical) 6 2 ; NC1C(=O)C(=O)C1O -> 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid (atypical) 3 1 NC(C(=O)O)C(O)c1ccc(O)c(Cl)c1 -> 2-Amino-3-hydroxy-3-(4-hydroxyphenyl)-propanoic acid, BHY, 3-hydroxytyrosine (atypical) 3 1 NC(C(=O)O)C(O)c1ccc(O)cc1 -> (-)-epicatechin (atypical) 2 1 OC1=CC(O)=C2C[C@H]([C@H](OC2=C1)C3=CC(O)=C(O)C=C3)O -> 2,4-diaminobutanoic acid, DABA (atypical) 2 1 NCCC(N)C(=O)O -> 4-azaheptane-1,7-diamine (atypical) 2 1 NCCCNCCCN -> lipid A-core (atypical) 2 0 -> oleuropein aglycon core isomer (atypical) 2 1 C=CC1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)O -> POIA aglycon (atypical) 2 1 C/C=C\1CN[C@@H]1C(=O)O -> (+)-catechin (atypical) 1 1 O[C@@H]1[C@@H](C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1 -> (2R,3R,4S)-2-(3,4,5-trihydroxyphenyl)-3,4,5,7-chromanetetrol (atypical) 1 1 Oc1cc(O)c3c(c1)O[C@H](c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]3O -> 10-hydroxyhastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](CO)CC(=O)[C@]12O -> 2-(4-fluorophenyl)ethanamine (atypical) 1 1 NCCc1ccc(F)cc1 -> 2-(hydroxymethyl)acrylonitrile (atypical) 1 1 C=C(C#N)CO -> 2-hydroxy-methyl-propiononitrile (atypical) 1 1 CC(O)(C#N)C -> 2-methyl-2-butenoic acid (atypical) 1 1 C/C=C(C)/C(=O)O -> 2-[(carbamoylmethyl)amino]acetamide (atypical) 1 1 NC(=O)CNCC(N)=O -> 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCC[C@@H](O)CCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O -> 3-hydroxy-3-phenylpropanoic acid (atypical) 1 1 O=C(CC(O)C1=CC=CC=C1)O -> 4-hydroxyphenyl-glycine (atypical) 1 1 NC(C(=O)O)c1ccc(O)cc1 -> 6R-menthiafolic acid (atypical) 1 1 C=C[C@](C)(O)CC/C=C(C)/C(O)=O -> 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(CO)/C(O)=O -> 6S-menthiafolic acid (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O -> gaudichaudioside C aglycone (atypical) 1 1 C/C(=C\CO)CC/C1=C(CO)/C[C@H](O)C2[C@@](C)(CO)C[C@H](O)C[C@]12C -> hexaarabinosyl motif (ID 31422) (atypical) 1 0 -> mussaenosidic acid aglycon (atypical) 1 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O -> oligoglucan (atypical) 1 0 -> secologanic acid derivative B (atypical) 1 1 O[C@H]1C(C=C)[C@H](CC(O)=O)C(C(OC)=O)=CO1 -> < untitled 0 > (atypical) 1 1 CN1C(=O)[C@H](O)[C@@](C)(O)C1(C(N)=O)C(=O)O Subst4 * 9 9 1 @Subst4 alias: another substituent -> BSA (atypical) 10 0 -> 2,4-diaminobutanoic acid, DABA (atypical) 4 1 NCCC(N)C(=O)O -> (-)-epicatechin (atypical) 1 1 OC1=CC(O)=C2C[C@H]([C@H](OC2=C1)C3=CC(O)=C(O)C=C3)O -> 2-Amino-3-hydroxy-3-(3-chloro-4-hydroxyphenyl)-propanoic acid (atypical) 1 1 NC(C(=O)O)C(O)c1ccc(O)c(Cl)c1 -> 3-chloro-4-hydroxyphenyl-L-glycine (atypical) 1 1 N[C@H](C(=O)O)c1ccc(O)c(Cl)c1 -> 3-[2-(2-ethoxyethoxy)ethoxy]prop-1-yne (atypical) 1 1 C#CCOCCOCCOCC -> linker-peptidoglycan (ID 31425) (atypical) 1 0 -> < untitled 0 > (atypical) 1 1 CN1C(=O)[C@H](O)[C@@](C)(O)C1C(N)=O Subst5 * 0 0 1 @Subst5 alias: another substituent Subst * 8832 8547 1 @Subst alias: another substituent -> undecaprenol (atypical) 202 0 -> 2-aminopyridine (atypical) 129 1 Nc1ccccn1 -> O-antigen (atypical) 78 0 -> quillaic acid (atypical) 69 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CCC12 -> lineolon (atypical) 57 1 CC([C@@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O -> dolichol (atypical) 55 0 -> 3-aminopropanol (atypical) 50 3 NCCCO ; C(CN)CO ; OCCCN -> delphinidin (atypical) 47 1 OC1=C(C2=CC(O)=C(O)C(O)=C2)[O+]=C3C=C(O)C=C(O)C3=C1 -> O-methyl phosphamide (OHPO(NH2)OMe) (atypical) 45 1 OP(OC)(N)=O -> digitoxigenin (atypical) 44 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC[C@]4(O)[C@]3([H])CC[C@@]([H])2C1 -> bayogenin (atypical) 42 1 O[C@@H]1[C@H](O)[C@@](C)(CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 -> isorhamnetin (atypical) 41 1 OC1=C(C2=CC=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O -> β-sitosterol (atypical) 41 2 O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])[C@@]2([H])CC[C@@]4(C)[C@]3([H])CC[C@]4([C@@H](C)CC[C@@H](CC)C(C)C)[H] ; O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CC[C@@H](CC)C(C)C)C)[C@@]3(C)CC4 -> genistein (atypical) 40 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C(O)=CC(O)=C3 -> quinovic acid (atypical) 40 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C(O)=O)4[C@@](C)3CCC2C1(C)C -> protein (atypical) 39 0 -> astramembrangenin (atypical) 35 1 CC1(C)[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6C(C)(O)C)[C@@H](O)C[C@](C)5[C@]4([H])C[C@H](O)[C@@]12[H] -> jujubogenin (atypical) 34 1 C/C(C)=C/[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]36C[C@]2(OC6)O1 -> presenegenin (atypical) 34 1 C[C@@]12CC[C@@H]3[C@@](C[C@H](O)[C@H](O)[C@]3(C(O)=O)C)(C)[C@H]1CC=C4[C@@]2(CO)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5 -> des-O-methylanhydroicaritin (atypical) 33 1 OC1=C(C2=CC=C(O)C=C2)OC3=C(C(O)=CC(O)=C3C/C=C(C)\C)C1=O -> core oligosaccharide (atypical) 31 0 -> gypsogenin (atypical) 31 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC12 -> medicagenic acid (atypical) 31 1 CC1(C)CC[C@]2(C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@](C(O)=O)(C)[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 -> pelargonidin (atypical) 31 1 OC1=C(C2=CC=C(O)C=C2)[O+]=C3C=C(O)C=C(O)C3=C1 -> sordaricin (atypical) 31 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@@H]4C[C@@]2(C=O)[C@@]3(C(O)=O)C(C(C)C)=C4 -> 3,5-dihydroxydecanoic acid (atypical) 30 3 CCCCCC(O)CC(O)CC(O)=O ; CCCCCC(O)CC(O)CC(O)=O ; CCCCC[C@@H](O)C[C@@H](O)CC(=O)O -> tigogenin (atypical) 30 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> protoaescigenin (atypical) 29 1 C[C@]12CC[C@H](O)[C@](C)(CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O -> deacetylmetaplexigenin (atypical) 28 1 CC([C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O -> naringenin (atypical) 28 1 O=C1CC(C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C13 -> 25R-furost-5-en-3β,22α,26-triol (atypical) 27 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@@H](C)[CH2]O)O -> pomolic acid (atypical) 27 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> cholesterol (atypical) 26 1 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C -> 5-aminopentanol (atypical) 25 3 NCCCCCO ; NCCCCCO ; OCCCCCN -> 2,4,6,8,10,12,14,16,18-nonamethyl-5,9,13-trihydroxy-2E,6E,10E-icosatrienoic acid (atypical) 24 1 CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O -> oleandrigenin (atypical) 24 1 O[C@H]1CC[C@@]2(C)[C@@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1 -> phenylethanol (atypical) 24 1 OCCC1=CC=CC=C1 -> solasodine (atypical) 24 1 [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25R-furost-5-en-3β,22,26-triol (atypical) 23 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@@H](C)[CH2]O)O -> sarcostin (atypical) 23 1 C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]3[C@@]2(O)CC=C4[C@]3(C)CC[C@H](O)C4 -> aminopyridine (atypical) 22 1 n1ccccc1N -> daidzein (atypical) 22 1 O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(O)=C3 -> isolineolon (atypical) 22 1 CC([C@H]1CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O -> undecan-1,11-diol (atypical) 22 0 -> oleuropein aglycon core (atypical) 21 1 C/C=C1[C@H](CC(O)=O)C(C(OC)=O)=CO[C@H]\1O -> resveratrol (atypical) 21 1 OC1=CC=C(/C=C/C2=CC(O)=CC(O)=C2)C=C1 -> ursolic acid (atypical) 21 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C -> barringtogenol C (atypical) 20 1 C[C@]12CC[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O -> luteolin (atypical) 20 1 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O -> ruscogenin (atypical) 20 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 3,7,11,15,19,23,27,31,35,39,43-undecamethyl-tetratetraconta-2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42-undecaen-1-ol (atypical) 19 0 -> 4-nitrophenol (atypical) 19 1 C1=CC(=CC=C1[N+](=O)[O-])O -> alaninol (atypical) 19 1 NC(C)CO -> gypsogenic acid (atypical) 19 1 C[C@]12CC[C@H](O)[C@@](C)(C(O)=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5 -> pergularin (atypical) 19 1 O=C(C)[C@]3(O)CC[C@]4(O)C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C -> primulagenin A (atypical) 19 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)CC5 -> adenine (atypical) 18 4 Nc1ncnc2[nH]cnc12 ; Nc1ncnc2[nH]cnc12 ; Nc1ncnc2[nH]cnc12 ; C1=NC2=NC=NC(=C2N1)N -> calogenin (atypical) 18 1 O[C@@]12[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]1(C)[C@@H]([C@@](C)O)CC2 -> saikogenin F (atypical) 18 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> anhydroicaritin (atypical) 17 1 C/C(C)=C\CC1=C2C(C(C(O)=C(C3=CC=C(OC)C=C3)O2)=O)=C(O)C=C1O -> harpagide aglycon (atypical) 17 1 O[C@H]1[C@@]2([H])[C@@]([C@H](O)C[C@]2(C)O)(O)C=CO1 -> rogerson aglycon (atypical) 17 1 CC[C@H](C)C[C@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(=O)O -> salicyl alcohol (atypical) 17 1 OC1=CC=CC=C1CO -> 2-methylbut-3-en-2-ol (atypical) 16 1 C=CC(C)(C)O -> 30-norolean-12,20(29)-dien-3β-ol-28-oic acid (atypical) 16 1 CC(C)([C@](CC[C@@]([C@](CC[C@@](CC1)2C(O)=O)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC1=C -> 5-aminopentanol= SMILES NCCCCC{1}O (atypical) 16 0 -> aucubin aglycon (atypical) 16 1 OCC1=C[C@@H](O)[C@H]2[C@@H]1[C@H](O)OC=C2 -> diphytanol (atypical) 16 1 OCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCO -> platycodigenin (atypical) 16 1 [H][C@]12[C@@](CO)(CO)[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC2 -> theasapogenol E (atypical) 16 1 O=C[C@]1(C)[C@@H](O)CC[C@]2(C)C3CC=C4[C@@]5([H])CC(C)(C)[C@@H](O)[C@H](O)[C@]5(CO)[C@H](O)C[C@@]4(C)[C@]3(C)CCC12 -> (E)-2-(2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile (atypical) 15 2 OC(C(O)CC/1O)C(O)C1=C\C#N ; N#C/C=C1C(O)CC(O)C(O)C\1O -> 15β-hydroxylineolon (atypical) 15 1 CC([C@@H]1C[C@@H](O)[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O -> caudatin (atypical) 15 1 CC(/C(C)=C/C(O[C@@H]1C[C@]2(C)[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@]4(O)[C@@]1(C)[C@@](C(C)=O)(O)CC4)=O)C -> cholest-5-ene-1β,3β,16β,22S-tetrol (atypical) 15 1 CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C -> D-mandelonitrile (atypical) 15 3 ; O[C@H](C1=CC=CC=C1)C#N ; O[C@H](C1=CC=CC=C1)C#N -> emodin (atypical) 15 1 OC(C=C(C=C1C(C2=C3C(O)=CC(O)=C2)=O)C)=C1C3=O -> hydroquinone (atypical) 15 1 OC1=CC=C(O)C=C1 -> L-alaninol (atypical) 15 1 N[C@@H](C)CO -> narthogenin (atypical) 15 1 [H][C@]1(O[C@@]2(OC[C@@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> propanolamine (atypical) 15 1 OCCCN -> sarsasapogenin (atypical) 15 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 2-aminobenzamide (atypical) 14 1 C1=CC=C(C(=C1)C(=O)N)N -> 6-mercaptohexan-1-ol (atypical) 14 1 OCCCCCCS -> biotin (atypical) 14 3 OC(CCCC[C@H]1[C@]([H])([C@]([H])(CS1)N2)NC2=O)=O ; C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 ; C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 -> eriodictyol (atypical) 14 1 O=C1C[C@H](OC2=C1C(O)=CC(O)=C2)C3=CC(O)=C(O)C=C3 -> eugenol (atypical) 14 1 COC1=CC(CC=C)=CC=C1O -> gitogenin (atypical) 14 1 C[C@@H]1[C@]2(OC[C@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H] -> gitoxigenin (atypical) 14 1 O=C1OCC([C@H]2[C@@H](O)C[C@]3(O)[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]23C)=C1 -> oleanolic acid (atypical) 14 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@]([H])2C1(C)C -> oxytrogenin (atypical) 14 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> quercetagetin (atypical) 14 1 OC1=CC2=C(C(C(O)=C(C3=CC=C(O)C(O)=C3)O2)=O)C(O)=C1O -> strophanthidin (atypical) 14 1 C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)[C@]3(C=O)CC[C@H](O)C4)[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O -> 7,3',4'-trihydroxy-isoflavone (atypical) 13 1 O=C1C(C2=CC(O)=C(O)C=C2)=COC3=C1C=CC(O)=C3 -> caloporoside aglycon (atypical) 13 1 C[C@H](CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC=C1)O -> cis-p-coumaric acid (atypical) 13 1 O=C(O)/C=C\c1ccc(O)cc1 -> cynanchogenin (atypical) 13 1 CC(/C(C)=C/C(O[C@@H]1C[C@]2(C)[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@]4(O)[C@@]1(C)[C@@](C(C)=O)([H])CC4)=O)C -> diosmetin (atypical) 13 1 COC1=C(O)C=C(C2=CC(C3=C(O)C=C(O)C=C3O2)=O)C=C1 -> ergosterol (atypical) 13 1 O[C@@H]4C/C3=C/C=C1\[C@H](CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@H](C)C(C)C)C)C)[C@@]3(C)CC4 -> geraniol (atypical) 13 3 C/C(C)=C\CC/C(C)=C/CO ; C/C(CC/C=C(C)\C)=C\CO ; CC(=CCC/C(=C/CO)/C)C -> malvidin (atypical) 13 1 OC1=C(C2=CC(OC)=C(O)C(OC)=C2)[O+]=C3C=C(O)C=C(O)C3=C1 -> neoruscogenin (atypical) 13 1 [H][C@]1(O[C@](OCC2=C)(CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> proschiwalligenin PA3 (atypical) 13 1 CC1(C[C@@H]([C@@]2([C@@H]([C@@H]([C@@]3(C([C@H]2C1)=CC[C@@H]4[C@]5(CC[C@@H](C(C)([C@]5([H])CC[C@@]34C)C)O)C)C)O)O)CO)O)C -> pyrocincholic acid (atypical) 13 1 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C3CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C)C)O -> scutellarein (atypical) 13 1 O=C(C1=C(C=C(O)C(O)=C1O)O2)C=C2C3=CC=C(O)C=C3 -> sophoradiol (atypical) 13 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4CC(C)(C)C[C@H]5O -> yamogenin (atypical) 13 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@H](C)[CH2]O)O -> (E)-3-(4-hydroxyphenyl)acrylic acid, trans-p-coumaric acid (atypical) 12 1 O=C(O)/C=C/c1ccc(O)cc1 -> 20S,24S-epoxy-dammaran-3β,6α,12β,25-tetrol (atypical) 12 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@H]5C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12 -> 3,7,11,15,19,23,27-heptamethyl-octacosa-2Z,6Z,10Z,14Z,18E,22E,26-heptaen-1-ol (atypical) 12 0 -> 3β,6α,16β,24(S),25-pentahydroxycycloartane (atypical) 12 1 C[C@H](CC[C@@H](O)C(C)(C)O)C4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C -> abrisapogenol E (atypical) 12 1 C[C@@]12[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@](C)(CO)C[C@H]5O)([H])[C@@](C)(CO)[C@@H](O)CC1 -> biotin-PEG6-amine (atypical) 12 1 [H][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)NCCCO)[C@@]1([H])NC(=O)N2 -> cyclamiretin A (atypical) 12 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@@](C)(C=O)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> duranterectoside aglycon (atypical) 12 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1(O)C[C@H](O)[C@@]2(O)C)O -> furosta-5,25(27)-dien-1β,3β,22,26-tetrol (atypical) 12 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](O)C[C@@H](C5)O)C)C)OC1(CCC(=C)[CH2]O)O -> paulic acid (atypical) 12 1 C/C=C(N=C=S)/C(=O)O -> pennogenin (atypical) 12 1 C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1 -> piceol (atypical) 12 1 CC(C1=CC=C(O)C=C1)=O -> spergulagenic acid (atypical) 12 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> trans-zeatin (atypical) 12 1 C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO -> tyrosol (atypical) 12 1 OCCC1=CC=C(O)C=C1 -> 5,6,8-trihydroxy-7-amino-hexanoic amide (atypical) 11 1 NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H](N)CO -> chichipegenin (atypical) 11 1 C[C@]5(C)C[C@H](O)[C@]4(CO)[C@@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> cichorigenin (atypical) 11 1 OC(C=C(OC1=O)C(C=C1)=C2)=C2O -> cotylenol (atypical) 11 1 COC[C@@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)[C@H](O)[C@@H]2C -> hesperetin (atypical) 11 1 O=C(C1=C(O/2)C=C(O)C=C1O)CC2=C3C=C(C(OC)=CC/3)O -> isonarthogenin (atypical) 11 1 [H][C@]1(O[C@@]2(OC[C@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> isopimara-7,15-diene-3β,19-diol (atypical) 11 1 C[C@](C1)(C=C)CCC2C1=CCC3[C@]2(C)CCC(O)[C@]3(C)CO -> kudzusapogenol A (atypical) 11 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(CO)[C@@H](O)[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> nuatigenin (atypical) 11 1 C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@](C)(CO)O3)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6 -> uzarigenin (atypical) 11 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)CC[C@@H]4C(CO5)=CC5=O)([H])C1 -> 25R-5α-furostan-2α,3β,22,26-tetrol (atypical) 10 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5 -> 25R-5α-furostan-3β,22,26-triol (atypical) 10 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)CC[C@H](O)C5 -> 25R-spirost-5-en-3β,26R-diol (atypical) 10 1 [H][C@]1(O[C@@]2(O[C@@H](O)[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> abrisapogenol B (atypical) 10 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](CO)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> hexahydroxydiphenic acid (atypical) 10 1 OC1=C(O)C(O)=C(C2=C(O)C(O)=C(O)C=C2C(O)=O)C(C(O)=O)=C1 -> hydroxyhebevinogenin (atypical) 10 1 C/C(C)=C/CCC(C)C3C(O)CC4(C)C2C(O)/C=C/1C(CCC(O)C1(C)C)C2(C)CCC34C -> isoliquiritigenin (atypical) 10 1 O=C(C(C=CC(O)=C1)=C1O)/C=C/C2=CC=C(O)C=C2 -> loganic acid aglycon (atypical) 10 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@@H]2C)O -> petunidin (atypical) 10 1 COC1=CC(C2=[O+]C3=CC(O)=CC(O)=C3C=C2O)=CC(O)=C1O -> phloretin (atypical) 10 1 O=C(C1=C(C=C(C=C1O)O)O)CCC2=CC=C(O)C=C2 -> phytolaccagenic acid (atypical) 10 1 C[C@]1(C(OC)=O)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(CO)C -> piceatannol (atypical) 10 1 OC1=C(O)C=C(C=C1)/C=C/C2=CC(O)=CC(O)=C2 -> polygalacic acid (atypical) 10 1 O[C@H]1[C@@H](O)C[C@@]2(C)C(CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@]4([H])CC(C)(C)CC5)[C@]1(C)CO -> protoprimulagenin A (atypical) 10 1 C[C@@]12C(CC[C@]3(C)[C@]2([H])CC[C@@]4(OC5)[C@@]3(C)C[C@@H](O)[C@]65C4CC(C)(C)CC6)C(C)(C)[C@@H](O)CC1 -> stigmasterol (atypical) 10 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C -> sweroside aglycon (atypical) 10 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])CCO1 -> theveside aglycon (atypical) 10 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1(O)CC=C2CO)O -> tomatidine (atypical) 10 1 C[C@H]1CC[C@@]2(O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)C3[C@@H]2C)NC1 -> Δ16-digitoxigenin (atypical) 10 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(CO5)=CC5=O)=CC[C@]4(O)[C@]3([H])CC[C@@]([H])2C1 -> (+)-1-hydroxy-pinoresinol (atypical) 9 1 OC1=C(OC)C=C([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1 -> (E)-2-((2S,3S,4S,6R)-2,3,4,6-tetrahydroxycyclohexylidene)acetonitrile (atypical) 9 1 O[C@H]1C[C@@H](O)/C([C@H](O)[C@H]1O)=C\C#N -> 25R-furost-5-en-1β,3β,22,26-tetrol (atypical) 9 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](O)C[C@@H](C5)O)C)C)OC1(CC[C@@H](C)[CH2]O)O -> 25R-spirost-5-en-3β,17α,26R-triol (atypical) 9 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(O[C@@H](O)[C@H](C)CC6)O2 -> 3,4-dihydroxyphenylglycol (atypical) 9 2 OCC(O)c1ccc(O)c(O)c1 ; OCC(O)c1ccc(O)c(O)c1 -> 6-hydroxyluteolin (atypical) 9 1 O=C(C1=C(O)C(O)=C(O)C=C1O2)C=C2C3=CC(O)=C(O)C=C3 -> acacetin (atypical) 9 1 O=C1C=C(C2=CC=C(OC)C=C2)OC3=C1C(O)=CC(O)=C3 -> baicalein (atypical) 9 1 O=C1C=C(C2=CC=CC=C2)OC3=C1C(O)=C(O)C(O)=C3 -> dihydrozeatin (atypical) 9 1 C/C(CCNC1=NC=NC2=C1NC=N2)/CO -> hecogenin (atypical) 9 1 C[C@@H]1CC[C@]2(O[C@@]3([H])C[C@@]([C@@]4(C)[C@@]3([H])[C@@H]2C)([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O)OC1 -> inner core (atypical) 9 0 -> naphthalene-1,4,5-triol (atypical) 9 1 Oc1ccc(O)c2c1cccc2O -> neofusapyrone aglycon (atypical) 9 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(O)=CC(O1)=O)C)C)CO)C -> olean-12-en-3β,11α,16β,23,28-pentol (atypical) 9 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> saikogenin G (atypical) 9 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> tartronaldehydic acid acetal (atypical) 9 1 O[C@H]([CH](O)O)C(O)=O -> (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid (atypical) 8 1 CCC(C)/C=C/CCCC(C)C(O)C/C=C/C=C/C(=O)O -> 10-hydroxy-oleoside aglycon (atypical) 8 1 O[C@H]1/C(C(C(C(O)=O)=CO1)CC(O)=O)=C/CO -> 2,4-dihydroxy-6-pentadecanoylbenzoic acid (atypical) 8 1 CCCCCCCCCCCCCCCC1=C(C(O)=O)C(O)=CC(O)=C1 -> 2-deoxystreptamine (atypical) 8 2 N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1O ; N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)C1 -> 23S,24S,25R-spirost-5-en-1β,3β,12β,23,24-pentol (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@@H](C)[C@H](O)[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H] -> 25S-5β-furostan-3β,22α,26-triol (atypical) 8 1 C[C@H]1[C@H]2[C@@H](O[C@]1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5 -> 25S-ruscogenin (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 5-aminopentanol= SMILES NCCCC{1}CO (atypical) 8 0 -> 6-hydroxy-genistein (atypical) 8 1 O=C1C(C2=CC=C(C=C2)O)=COC3=C1C(O)=C(O)C(O)=C3 -> 6E,10E,14Z-20-hydroxy-geranyllinalool (atypical) 8 1 C=CC(C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C(CO)/C -> acacic acid (atypical) 8 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(C(O)=O)[C@H]4CC(C)(C)[C@@H](O)C5 -> acacic acid 21,28-lactone (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> agigenin (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> akebonoic acid (atypical) 8 1 C=C5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> anagalligenin A (atypical) 8 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6([C@H](O)O5)[C@H]4CC(C)(C)C[C@@H]6O -> ascosteroside C aglycon (atypical) 8 1 C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@@]2(C(=O)O)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@H](O)C(=C)[C@@H]3CC4)C(C)C -> cannogenin (atypical) 8 1 C[C@]12CC[C@H]3[C@@H](CC[C@@]4([H])[C@]3(C=O)CC[C@H](O)C4)[C@@]1(O)CC[C@@H]2C5=CC(OC5)=O -> chlorogenin (atypical) 8 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@H](O)[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> cinnamic alcohol (atypical) 8 1 C1=CC=C(C=C1)C=CCO -> cleroda-3,14-dien-6S,13S-diol (atypical) 8 1 CC1=CCC[C@@]2([H])[C@](C)(CC[C@@](C=C)(O)C)[C@@H](C)C[C@H](O)[C@]12C -> cyclocanthogenin (atypical) 8 1 C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3C[C@H](O)[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C -> DDMP (atypical) 8 1 CC1=C(O)C(CC(O)O1)=O -> demissidine (atypical) 8 1 C[C@@]12[C@@]([H])(C[C@@]3([H])[C@]2([H])[C@H](C)[C@]4([H])N3C[C@@H](C)CC4)[C@@](CC[C@]5([H])[C@@]6(CC[C@H](O)C5)C)([H])[C@]6([H])CC1 -> formononetin (atypical) 8 1 O=C1C(C2=CC=C(OC)C=C2)=COC3=C1C=CC(O)=C3 -> isopimara-7,15-diene-2α,3β,19-triol (atypical) 8 1 C[C@@]1(CCC2[C@@](C)(C[C@@H](O)[C@@H]([C@@]3(CO)C)O)C3CC=C2C1)C=C -> lipid A (atypical) 8 0 -> matairesinol (atypical) 8 1 COC1=C(O)C=CC(C[C@H]2COC([C@@H]2CC3=CC(OC)=C(O)C=C3)=O)=C1 -> mesembryanthemoidigenic acid (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(CO)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,16α,28-triol-30-oic acid (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,28-diol (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> oleoside aglycon (atypical) 8 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\[C@H]1CC(=O)O -> phialotide A, B, C, D aglycon (atypical) 8 1 OC(C(CC)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O -> protobassic acid (atypical) 8 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@H](O)[C@H](O)[C@]5(CO)C -> protoconstipatic acid (atypical) 8 1 C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@H](C)O)[C@@H]1C(=O)O -> purine (atypical) 8 4 c2ncc1nc[nH]c1n2 ; NC1=C2C(N=CN2)=NC=N1 ; NC1=C2C(NC=N2)=NC=N1 ; NC1=C2C(NC=N1)=NC=N2 -> saikogenin E (atypical) 8 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> sinapic alcohol (atypical) 8 1 COC1=C(O)C(OC)=CC(/C=C/CO)=C1 -> soyasapogenol E (atypical) 8 1 C[C@@](CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC(C)(C)CC1=O -> tricetin (atypical) 8 1 O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 -> (+)-pinoresinol (atypical) 7 1 OC1=C(OC)C=C([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)C=C1 -> (-)-lyoniresinol (atypical) 7 1 OC1=C(OC)C=C2C[C@H](CO)[C@@H](CO)[C@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1OC -> 16-hydroxyisopimar-7-en-19-oic acid (atypical) 7 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(CCO)C3 -> 16α-hydroxymedicagenic acid (atypical) 7 1 C[C@@]1(C(O)=O)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 2,4-dihydroxyphenol (atypical) 7 1 OC1=CC=C(O)C(O)=C1 -> 2,4-dinitrophenol (atypical) 7 1 C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O -> 25S-furost-5-en-3β,22,26-triol (atypical) 7 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@H](C)[CH2]O)O -> 2S-hydroxysebasic acid, 2S-hydroxydecanedioic acid (atypical) 7 2 O=C(O)CCCCCCC[C@H](O)C(=O)O ; O=C(O)CCCCCCC[C@H](O)C(=O)O -> 3,4-dihydroxy-cis-cinnamic acid (atypical) 7 1 O=C(O)/C=C\C1=CC=C(O)C(O)=C1 -> 4-aminobutanol (atypical) 7 2 NCCCCO ; NCCCCO -> 6-hydroxyhexanoic acid (atypical) 7 4 C(CCC(=O)O)CCO ; C(O)CCCCC(=O)O ; O=C(O)CCCCCO ; O=C(O)CCCCCO -> 6R-linalool (atypical) 7 1 C/C(C)=C\CC[C@@](C)(O)C=C -> all-trans-crocetin (atypical) 7 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C(=O)O)/C=C/C=C(C)/C(=O)O -> chrysin (atypical) 7 1 O=C1C=C(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3 -> chrysoeriol (atypical) 7 1 O=C1C=C(C2=CC=C(O)C(OC)=C2)OC3=CC(O)=CC(O)=C13 -> cis-resveratrol (atypical) 7 1 Oc2ccc(/C=C\c1cc(O)cc(O)c1)cc2 -> complogenin (atypical) 7 1 C[C@@](CO)([C@](CC[C@@]([C@@]1(CC[C@]2([C@H](O)CC(C)(C[C@]2(C1=C3)[H])C)C)C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O -> coniferyl alcohol (atypical) 7 1 COC1=CC(/C=C/CO)=CC(O)=C1O -> ginsenoside Rh2(R) aglycon (atypical) 7 1 C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@@](C)(C)C2CC[C@]34C -> glaucogenin A (atypical) 7 1 C[C@]12C[C@@H](O)[C@H](O)CC1=CC[C@H]1C(=O)O[C@@H]3CO[C@]4(C)OC=C(CC[C@@H]12)[C@H]34 -> gymnemagenin (atypical) 7 1 O[C@@H]1[C@@]([C@@H](O)C2)(CO)[C@](CC(C)(C)[C@H]1O)([H])C3=CC[C@@]([C@](CC[C@@H]4O)(C)[C@]5([H])[C@]4(C)CO)([H])[C@](CC5)(C)[C@@]32C -> HT2 toxin (atypical) 7 1 CC1=C[C@@H]2[C@]([C@@]3(C)[C@H](O)[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1OC(CC(C)C)=O -> mussaenosidic acid aglycon (atypical) 7 1 C[C@]1(O)CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O -> N-(2-hydroxyethyl)-2-aminoethylphosphonic acid (atypical) 7 1 OP(CCNCCO)(O)=O -> okanin (atypical) 7 1 O=C(C1=CC=C(O)C(O)=C1O)/C=C/C2=CC=C(O)C(O)=C2 -> phenolphthiocerol dimycocerosate (atypical) 7 1 CCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OC(CCCCC(C)C(C)OC)CC(CCCCCCCCCCCCCCCCc1ccc(O)cc1)OC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CCCCCCCCCCCCCCCCCCC -> pinoresinol (atypical) 7 1 OC1=C(OC)C=C(C2C3COC(C4=CC(OC)=C(O)C=C4)C3CO2)C=C1 -> priverogenin B (atypical) 7 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])CC(C)(C)C[C@H](O)[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> putrescine (atypical) 7 1 NCCCCN -> pyridoxine (atypical) 7 1 CC1=NC=C(C(CO)=C1O)CO -> rubranol (atypical) 7 1 Oc2ccc(CCCC[C@@H](O)CCc1ccc(O)c(O)c1)cc2O -> saikogenin D (atypical) 7 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> < untitled 0 > (atypical) 7 1 CN[C@H]6C(=O)N[C@@H]4Cc1ccc(cc1)Oc%11cc3cc(Oc2ccc(cc2Cl)C(O)C%10NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@@H](NC4=O)c5cc(cc(O)c5Cl)Oc7cc6ccc7O)c8cccc(c8)c9c(O)cc(O)cc9[C@@H](C(=O)O)NC%10=O)c%11O -> Δ16-adynerigenin (atypical) 7 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@]34[C@@H]2CC[C@@]5(C)[C@@]3(CC=C5C6=CC(OC6)=O)O4 -> (+)-taxifolin (atypical) 6 1 O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O -> (2S,3R,E)-2-amino-9-methyloctadec-4-ene-1,3,8-triol (atypical) 6 1 CCCCCCCCCC(C)C(O)CC/C=C/[C@@H](O)[C@@H](N)CO -> (S)-convolvulinolic acid (atypical) 6 1 CCCC[C@@H](O)CCCCCCCCCC(=O)O -> (S,E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 6 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2 -> 12-hydroxy-all-trans-farnesol (atypical) 6 1 C/C(CC/C=C(CC/C=C(CO)\C)\C)=C\CO -> 12-hydroxysaphenic acid (atypical) 6 1 CC(O)c2cccc3nc1c(C(=O)O)cccc1nc23 -> 1H-indole-2,3-diol (atypical) 6 1 OC1=C(O)C2=CC=CC=C2N1 -> 2,3-dihydro-2,5-dihydroxy-6-methyl-4H-pyran-4-one (atypical) 6 1 O=C1CC(O)C/C=C1/O -> 2,4,7-trihydroxy-1,4-benzoxazine-3(4H)-one (atypical) 6 2 OC1=CC2=C(C=C1)N(C(=O)C(O2)O)O ; OC1=C(O)C2=C(C=C1)N(C(=O)C(O2)O)O -> 20R,24S-epoxy-9,19-cyclolanostane-3β,6α,16β,25-tetrol, astramembrangenin, cycloastragenol SMILES CC1(C){3}[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6{25}C(C)(O)C){16}[C@@H](O)C[C@](C)5[C@]4([H])C{6}[C@H](O)[C@@]12[H] (atypical) 6 0 -> 25R-5α-furostan-3β,22α,26-triol (atypical) 6 1 [H][C@]1(O[C@@](CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25S-5α-furostan-2α,3β,22,26-tetrol (atypical) 6 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5 -> 3β,16α,22β-trihydroxy-23-oxooleana-12-ene-28-oic acid (atypical) 6 1 CC1(C)C[C@@H](O)[C@]2(C(O)=O)[C@H](O)C[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(C=O)C -> 4-epihederagenin (atypical) 6 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2C1)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C -> 4-hydroxy-2-methylenebutanoic acid (atypical) 6 2 O=C(O)C(CCO)=C ; C=C(CCO)C(=O)O -> 4-methylumbelliferone, hymecromone (atypical) 6 1 CC1=CC(OC2=C1C=CC(O)=C2)=O -> 5-hydroxypyrogallol (atypical) 6 1 OC1=C(O)C(O)=CC(O)=C1 -> 6,7-trans-nerolidol (atypical) 6 1 CC(CC/C=C(CC/C=C(C)/C)\C)(O)C=C -> 6-hydroxydaidzein (atypical) 6 1 O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12 -> 6-hydroxykaempferol (atypical) 6 1 O=C(C1=C(C=C(O)C(O)=C1O)O2)C(O)=C2C3=CC=C(O)C=C3 -> 6-sulfanylhexanol (atypical) 6 1 OCCCCCCS -> 6R,9R-3-oxo-α-ionol (atypical) 6 1 O=C1CC(C)([C@H](C(C)=C1)/C=C/[C@@H](C)O)C -> 7-oxoisopimara-8(9),15-diene-3β,19β-diol (atypical) 6 1 C[C@](C1)(C=C)CCC([C@@](C2C3)(C)CCC(O)[C@]2(C)CO)=C1C3=O -> alliogenin (atypical) 6 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6(O)C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> anagalligenin B (atypical) 6 1 C[C@]12C([C@@](C)([C@H](CC2)O)CO)CC[C@@]3([C@@]1(CC[C@@]45OC[C@]6([C@H]5CC(C)(CC6)C)[C@H](O)C[C@]43C)[H])C -> aoba alcohol (atypical) 6 1 CC/C=C\CCO -> auramycinone (atypical) 6 1 O[C@H]1C[C@@](C)(O)[C@H](C(OC)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12 -> betulafolienetetrol B (atypical) 6 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> blumenol C (atypical) 6 1 O=C1CC(C)([C@H](C(C)=C1)CC[C@@H](C)O)C -> C13 lipid analog (atypical) 6 0 -> carbonic acid (atypical) 6 1 OC(=O)O -> cerebronic acid (atypical) 6 1 CCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> chrysopanol (atypical) 6 1 O=C1C2=C(C=C(C)C=C2O)C(C3=C1C(O)=CC=C3)=O -> cimigenol (atypical) 6 1 C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 -> cis-zeatin (atypical) 6 1 C/C(=C/CNC1=NC=NC2=C1NC=N2)/CO -> cynafogenin (atypical) 6 1 C[C@]12C[C@@H](O)CC[C@]1(C)[C@]3(C)[C@@]([C@](CC[C@@H]4C(C)=O)(O)[C@]4(C)[C@H](OC(C5=CC=CC=C5)=O)[C@H]3OC(C)=O)(C)CC2 -> dimerumic acid (atypical) 6 1 C/C(CCO)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)O)=O -> egonol (atypical) 6 1 COC1=C2C(=CC(=C1)CCCO)C=C(O2)C3=CC4=C(C=C3)OCO4 -> enterobactin (atypical) 6 0 -> flavaprenin (atypical) 6 1 C/C(C)=C\CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3 -> flavonol (atypical) 6 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=CC=C3 -> fusapyrone aglycon (atypical) 6 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(C=C(O)O1)=O)C)C)CO)C -> geniposidic acid aglycon (atypical) 6 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC=C2CO)O -> gentiopicroside aglycon (atypical) 6 1 C=C[C@H]1[C@H](O)OC=C2C1=CCOC2=O -> gentisein (atypical) 6 1 O=c2c1cc(O)ccc1oc3cc(O)cc(O)c23 -> glycitein (atypical) 6 1 O=C1C2=CC(OC)=C(O)C=C2OC=C1C3=CC=C(O)C=C3 -> hypolaetin (atypical) 6 1 O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12 -> indole-3-acetic acid (atypical) 6 3 O=C(O)Cc1c[nH]c2ccccc12 ; O=C(O)Cc1c[nH]c2ccccc12 ; O=C(O)CC1=CNC2=C1C=CC=C2 -> isoscutellarein (atypical) 6 1 O=C(C1=C(C(O)=C(O)C=C1O)O2)C=C2C3=CC=C(O)C=C3 -> longispinogenin (atypical) 6 1 C[C@]1(C2=CC[C@]3([C@@]1(C)CC[C@@]4([C@]3(C)CC[C@@H](C4(C)C)O)[H])[H])C[C@@H]([C@@]5([C@]2(CC(C)(CC5)C)[H])CO)O -> machaerinic acid (atypical) 6 1 O[C@H]1CC[C@@]2([C@]3(CC=C4[C@@]5(CC([C@@H](O)C[C@@]5(CC[C@]4([C@@]3(CC[C@@]2([H])C1(C)C)C)C)C(O)=O)(C)C)[H])[H])C -> murolic acid (atypical) 6 1 C=C1C(=O)O[C@H](CCCCCCCCCCCCC[C@@H](C)O)[C@H]1C(=O)O -> nicotinic acid (N-linked) (atypical) 6 1 O=C(O)C1=C[N+]([H])=CC=C1 -> olean-12-en-2β,3β,28-triol (atypical) 6 1 CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> outer core (atypical) 6 0 -> oxalic acid (atypical) 6 1 O=C(O)C(=O)O -> phenylacetothiohydroximate (atypical) 6 1 O/N=C(S)/CC1=CC=CC=C1 -> phialotide F, G, H aglycon (atypical) 6 1 OC(/C(C)=C/C(C(O)C(CC)C)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)=O -> pinocembrin (atypical) 6 1 O=C1CC(OC2=C1C(O)=CC(O)=C2)C3=CC=CC=C3 -> pseudojujubogenin (atypical) 6 1 C[C@]1(O)[C@H](/C=C(C)/C)CO[C@]2(C3)OC[C@]43[C@]5(C)CC[C@H]6C(C)(C)[C@@H](O)CC[C@@](C)6[C@H]5CC[C@@H]4[C@@H]12 -> quercitin (atypical) 6 0 -> scandoside aglycon (atypical) 6 1 O[C@H]1[C@H](C(C(O)=O)=CO[C@H]2O)[C@H]2C(CO)=C1 -> < untitled 1 > (atypical) 6 1 CC(C(N)C(=O)O)C(O)c1ccc(O)cn1 -> spirosta-5,25(27)-diene-1β,3β,23S,24S-tetrol (atypical) 6 1 [H][C@]1(O[C@](OCC2=C)([C@@H](O)[C@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> spirosta-5,25(27)-diene-1β,3β,23S-triol (atypical) 6 1 [H][C@]1(O[C@](OCC2=C)([C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> sulfurmycinone (atypical) 6 1 O[C@H]1C[C@@](CC(C)=O)(O)[C@H](C(OC)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12 -> unspecified moiety (atypical) 6 0 -> urdamycinone E aglycon (atypical) 6 1 O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O)[C@]2(O)C3=O)C(C4=C(O)C=CC=C41)=O -> yunganogenin C (atypical) 6 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> (+)-epipinoresinol (atypical) 5 1 COc1cc([C@H]2OC[C@@H]3[C@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O -> (+)-syringaresinol (atypical) 5 1 COC1=CC([C@@H]2[C@@]3([H])CO[C@H](C4=CC(OC)=C(O)C(OC)=C4)[C@@]3([H])CO2)=CC(OC)=C1O -> (22E,24R)-5α,8α-epidioxyergosta-6,22-diene-3β-ol (atypical) 5 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25/C=C\[C@]34OO5 -> (2S)-liquiritigenin (atypical) 5 1 O=C1C(C=CC(O)=C2)=C2O[C@H](C3=CC=C(O)C=C3)C1 -> (2S,3R)-3-hydroxy-2-methylbutanoic acid (atypical) 5 1 C[C@@H]([C@@H](C)O)C(=O)O -> (2S,3R,4E,7E)-2-amino-9-methyloctadeca-4,7-diene-1,3,9-triol (atypical) 5 1 CCCCCCCCCC(O)(C)/C=C/C/C=C/[C@@H](O)[C@@H](N)CO -> (2S,4S)-N-(1-carboxyethyl)alanine (atypical) 5 1 C[C@H](N[C@H](C(O)=O)C)C(O)=O -> (E)-3-[4-oxyphenyl]prop-2-eneisonitrile (atypical) 5 1 [C-]#[N+]/C=C/c1ccc(O)cc1 -> (R)-3-aminobutyric acid (atypical) 5 2 C[C@H](CC(=O)O)N ; C[C@@H](N)CC(O)=O -> (S)-peucedanol (atypical) 5 1 CC([C@@H](O)CC1=C(O)C=C2C(C=CC(O2)=O)=C1)(O)C -> 11-(anthracen-9-ylmethoxy)undecan-1-diol (atypical) 5 0 -> 16-oxodammar-23-en-3β,20S,25,30-tetrol (atypical) 5 1 CC(C)(C1CC[C@@]([C@](C2)3CO)4C)[C@@H](O)CC[C@]1(C)[C@@]4([H])CC[C@]3([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(O)C)C2=O -> 2,16-dihydroxyhexadecanoic acid (atypical) 5 1 OCCCCCCCCCCCCCCC(O)C(O)=O -> 2,4,5-trichlorophenol (atypical) 5 1 OC1=CC(Cl)=C(Cl)C=C1Cl -> 2,4,7-triamino-5-hydroxyoctandioic acid (atypical) 5 3 C(C(C(CC(C(=O)O)N)O)N)C(C(=O)O)N ; C(C(C(CC(C(=O)O)N)O)N)C(C(=O)O)N ; NC(CC(N)C(O)CC(N)C(=O)O)C(=O)O -> 2,4-dichlorophenol (atypical) 5 1 ClC1=CC=C(O)C(Cl)=C1 -> 23-oxo-olean-12-en-3β,16α,22α,28-tetrol (atypical) 5 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 23S,24S-dihydroxy-25S-ruscogenin (atypical) 5 1 [H][C@]1(O[C@@]2(OC[C@H](C)[C@H](O)[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25S-5α-furostan-3β,22,26-triol (atypical) 5 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)CC[C@H](O)C5 -> 25S-5β-furostan-3β,22,26-triol (atypical) 5 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5 -> 2S-aminododecanol (atypical) 5 1 OC[C@@H](N)CCCCCCCCCC -> 2β,23-dihydroxy-acacic acid 21,28-lactone (atypical) 5 1 C[C@@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@](O6)([H])C[C@@](C6=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 3,4,7,8-tetrahydroxy-ethylbenzene (atypical) 5 1 OC1=CC=C([CH](O)CO)C=C1O -> 3,4-dichloroaniline (atypical) 5 1 NC1=CC=C(Cl)C(Cl)=C1 -> 3-oxo-isopimara-7(8),15-diene-19-ol (atypical) 5 1 C[C@@]1(CCC2[C@@](C)(CCC([C@@]3(CO)C)=O)C3CC=C2C1)C=C -> 34-carboxyl-bacteriohopane-32,33-diol (atypical) 5 1 CC(CCC(O)C(O)C(O)=O)C1C2CC[C@@]3(C)[C@]4(C)CCC5C(C)(C)CCC[C@]5(C)C4CCC3[C@@]2(C)CC1 -> 4-azaoctane-1,8-diamine (atypical) 5 1 NCCCNCCCCN -> 4-hydroxy-benzyl-carbamate (atypical) 5 1 O=C(O)NCC1=CC=C(O)C=C1 -> 5,5-trans-fused cyclic lactone euphane triterpene (atypical) 5 1 C/C(C)=C\C(=O)C[C@H]5C(=O)OC4C[C@]3(CO)/C2=C/CC1[C@](C)(CC[C@@H](O)[C@@]1(C)C(=O)O)C2C[C@H](O)[C@@]3(C)C45 -> 5-hydroxy-2-(3-hydroxybutyl)-1,3,3-trimethylcyclohexene (atypical) 5 1 C/C1=C(CCC(C)O)/C(C)(C)CC(O)C1 -> 5α-spirostan-2α,3β,6β-triol (atypical) 5 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 6-allyl-1,3-benzodioxol-5-ol (atypical) 5 1 C=CCc1cc2c(cc1O)OCO2 -> 6-deoxy-heptitol (atypical) 5 1 OCC(C(C(C(CCO)O)O)O)O -> 6S-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 5 1 C=C[C@@](C)(O)CC/C=C(CO)/C(O)=O -> 7-hydroxycoumarin (atypical) 5 1 C1=CC(=CC2=C1C=CC(=O)O2)O -> 7-methyllumazine (atypical) 5 1 O=C1C2=NC=C(C)NC2=NC(N1)=O -> 8-epikingisidic acid aglycon (atypical) 5 1 C[C@@H]1[C@@H]2[C@@H](C(C(O)=O)=CO[C@H]2O)CC(O1)=O -> 8E-decaene-4,6-diyn (atypical) 5 1 C/C=C/C#CC#CCCCO -> acrylic acid (atypical) 5 1 C=CC(=O)O -> allo-murolic acid (atypical) 5 1 C=C1C(=O)O[C@@H](CCCCCCCCCCCCC[C@@H](C)O)[C@H]1C(=O)O -> betanin (atypical) 5 1 OC(C=C1/2)=C(O)C=C1CC(C([O-])=O)[N+]2=C/C=C3C=C(C(O)=O)NC(C(O)=O)C/3 -> carnemycin A, B, C aglycon (atypical) 5 1 CC/C=C/C=C/CCC1=C(C(O)=O)C(O)=CC(O)=C1 -> cerevisterol (atypical) 5 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]4CCC3/C2=C/[C@@H](O)[C@@]1(O)C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C -> cincholic acid (atypical) 5 1 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C(=O)O)C)(C)C)O -> CoA (substituted at S) (atypical) 5 0 -> collinsogenin (atypical) 5 1 CC1(C)CC[C@]2(C(O)=O)[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 -> coroglaucigenin (atypical) 5 1 C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H](CC[C@]35CO)O -> damarenediol II (atypical) 5 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C -> debenzoylpaeoniflorigenin (atypical) 5 1 C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O)O -> digoxigenin (atypical) 5 1 O=C1OCC([C@H]2CC[C@]3(O)[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])C[C@@H](O)[C@]23C)=C1 -> gossypetin (atypical) 5 1 O=C1C(O)=C(C2=CC=C(O)C(O)=C2)OC3=C(O)C(O)=CC(O)=C31 -> hexadecanol (atypical) 5 1 CCCCCCCCCCCCCCCCO -> hispidulin (atypical) 5 1 COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O -> hosenkol A (atypical) 5 1 C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H])[C@@H](O)[C@](CC[C@]43C)(CO5)CC[C@@]5([H])[C@@H](C)CO)CC[C@H](O)[C@]1(CO)C -> kijanolide (atypical) 5 1 C/C3=C/C[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)C[C@]12OC(=O)/C(=C2/O)C(=O)[C@]5(C)[C@H]3/C=C\[C@@H]4[C@@H](O)[C@@H](C)C[C@H](C)[C@H]45 -> lariciresinol (atypical) 5 1 OC1=C(OC)C=C(C2C(C(CO2)([H])CC3=CC(OC)=C(O)C=C3)([H])CO)C=C1 -> laricytrin (atypical) 5 1 OC1=C(C2=CC(OC)=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1=O -> limocitrin (atypical) 5 1 COC1=C(O)C=CC(C2=C(O)C(C3=C(C(OC)=C(O)C=C3O)O2)=O)=C1 -> liquiritic acid (atypical) 5 1 O[C@H](C(C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@@](C(O)=O)(C[C@@]3(C2=C4)[H])C)C)C)5C)C)CC[C@]1(C)[C@@]5([H])C4=O -> mogrol (atypical) 5 1 C[C@@H](CC[C@H](O)C(C)(C)O)[C@H]3CC[C@@]4(C)[C@@H]2C/C=C/1[C@@H](CC[C@H](O)C1(C)C)[C@]2(C)[C@H](O)C[C@]34C -> naphthalene-1,8-diol (atypical) 5 3 OC1=C2C(O)=CC=CC2=CC=C1 ; Oc1cccc2cccc(O)c12 ; Oc1cccc2cccc(O)c12 -> neogitogenin (atypical) 5 1 C[C@@H]1[C@]2(OC[C@@H](C)CC2)O[C@@]3([H])C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]31[H] -> neuraminic acid 1,5-lactam (atypical) 5 2 O[C@@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1 ; O[C@]12O[C@]([C@H](O)[C@H](O)CO)([H])[C@H](NC2=O)[C@@H](O)C1 -> olean-12-en-2β,3β,16α,24-tetrol-28-oic acid (atypical) 5 1 C[C@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,16β,22β,24-tetrol (atypical) 5 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@@H](O)[C@@](C)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> periplogenin (atypical) 5 1 O=C1OCC([C@@H](CC2)[C@]3(C)[C@@]2(O)[C@@H]4CC[C@](C[C@H](CC5)O)(O)[C@@]5(C)[C@H]4CC3)=C1 -> protobassic acid28 (atypical) 5 0 -> rotundic acid (atypical) 5 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(CO)C -> saikogenin B (atypical) 5 1 C[C@]1(C2=CC=C3[C@@]1(C)CC[C@@]4([C@]3(C)CC[C@@H](C4(C)C)O)[H])C[C@@H]([C@]5(CO)[C@@]2([H])CC(C)(CC5)C)O -> saikogenin C (atypical) 5 1 C[C@@]12C[C@@H]([C@]3(CO)C(CC(C)(CC3)C)=C1C=C[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC[C@@H]([C@@]5(C)C)O)[H])[H])O -> schidigeragenin C (atypical) 5 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)C[C@H](O)[C@H](O)C6 -> < untitled 2 > (atypical) 5 1 CCC4(O)C[C@H](O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3[C@H]4O -> < untitled 3 > (atypical) 5 1 CCCCCC[C@@H](O)C/C=C\CCCC(=O)O -> < untitled 4 > (atypical) 5 1 N=C1NCC([C@H](O)[C@@H](N)C(=O)O)N1 -> stemphol (atypical) 5 1 CCCCCC1=CC(O)=C(C(O)=C1)CCCC -> stillingic acid (atypical) 5 1 CCCCC/C=C\C=C\C(=O)O -> swertiamarine aglycon (atypical) 5 1 C=C[C@H]1[C@H](O)OC=C2[C@@]1(O)CCOC2=O -> tenacigenin B (atypical) 5 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(O4)[C@]2([H])[C@H](O)[C@@H](O)[C@@]5(C)[C@]34CC[C@@]5([H])C(C)=O)([H])C1 -> viburtinoside II aglycon (atypical) 5 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C[C@H](O)[C@]2(O)CO)([H])C(CO)=CO1)=O -> (+)-isolariciresinol (atypical) 4 1 COc3cc([C@H]2c1cc(O)c(OC)cc1C[C@@H](CO)[C@H]2CO)ccc3O -> (-)-rhododendrol (atypical) 4 2 C[C@@H](O)CCc1ccc(O)cc1 ; C[C@@H](O)CCc1ccc(O)cc1 -> (2S,3R,4E,8Z)-2-aminooctadeca-4,8-diene-1,3-diol (atypical) 4 1 CCCCCCCCC/C=C\CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3S,4E,9E)-2-amino-10-methyloctadeca-4,9-diene-1,3-diol (atypical) 4 1 CCCCCCCC/C(C)=C/CCC/C=C/[C@H](O)[C@@H](N)CO -> (3R)-3-hydroxy-5-phenylpentanoic acid (atypical) 4 1 O=C(O)C[C@H](O)CCC1=CC=CC=C1 -> (3S,11E,13E)-5-acetyl-6,8-dihydroxy-3-(oxopentadienyl)isochroman-1-one (atypical) 4 1 CC(=O)c1c(O)cc(O)c2C(=O)O[C@H](/C=C/C=C/C=O)Cc12 -> (5R,6S,7S)-7-amino-5,6,8-trihydroxyoctanoic acid (atypical) 4 1 OC[C@H](N)[C@H](O)[C@H](O)CCCC(O)=O -> (6S,9S)-vomifoliol (atypical) 4 1 O=C1CC(C)([C@@](C(C)=C1)(O)/C=C/[C@H](C)O)C -> (E,E)-farnesol (atypical) 4 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CO -> (R)-3-hydroxy-undecanoic acid (atypical) 4 1 CCCCCCCC[C@@H](O)CC(O)=O -> (S)-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3,4-dihydro-6,8-dihydroxy-5-methyl-1H-2-benzopyran-1-one (atypical) 4 1 C/C=C/C=C/C=C/[C@@H]1CC2=C(C(O)=CC(O)=C2C(O1)=O)C -> (S)-4-hydroxymandelonitrile (atypical) 4 2 c1cc(ccc1[C@@H](C#N)O)O ; c1cc(ccc1[C@@H](C#N)O)O -> 1,4-dihydroxy-2-cyclopentene-1-carbonitrile (atypical) 4 1 N#CC1(O)/C=C\C(O)C1 -> 1-methyl -D-prolinamide (atypical) 4 1 C1C[C@@H](NC1)C -> 11-chloroarcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4c(Cl)cccc4c56 -> 125I Bolton-Hunter reagent (atypical) 4 1 NC(=O)CCC2=CC=C(C(I)=C2)O -> 13-hydroxy-4,15,11,13-tetrahydro-8-epidesacylcynaropicrin (atypical) 4 1 C=C1C[C@H]([C@H]2[C@H](CO)C(O[C@@H]2[C@H]3C([C@H](C[C@@H]13)O)=C)=O)O -> 13-hydroxymethyl-betolide (atypical) 4 1 C[C@@]12C3=C4C(C(O[C@@H]4O)=O)=C(CO)C(O)=C3CC[C@@]1([H])C(C)(C)CCC2 -> 15-hydroxysarsasapogenin (atypical) 4 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)[C@H](O)[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 16-epi-acacic acid 21,28-lactone (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@@](O6)([H])C[C@@](C6=O)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 16-hydroxynorisopimar-7-en-4-ol (atypical) 4 1 C[C@@]12[C@](CC=C3[C@]2([H])CC[C@](C)(CCO)C3)([H])[C@](C)(O)CCC1 -> 16α-hydroxygypsogenic acid (atypical) 4 1 CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O -> 16α-hydroxyisolineolon (atypical) 4 0 -> 17-hydroxy-ricinoleic acid (atypical) 4 1 CC(O)CCCCC(O)C/C=C/CCCCCCCC(=O)O -> 18R-hydroxydihydroalloprotolichesterinic acid (atypical) 4 1 C[C@@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@@H]1C(=O)O -> 18S-hydroxyneodihydroprotolichesterinic acid (atypical) 4 1 C[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O -> 19-hydroxyisopimara-7,15-dien-3-one (atypical) 4 1 C=C[C@@]3(C)CC[C@H]1/C(=C\CC2[C@@](C)(CO)C(=O)CC[C@]12C)C3 -> 19-oxo-dammar-24-en-3β,20S-diol (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C=O)[C@@]3([H])CC[C@]4([H])[C@@H]([C@@](C)(O)CC/C=C(C)\C)CC[C@](C)4[C@@](C)3CCC12 -> 1α,3β,16α,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid (atypical) 4 1 CC(C)C(O)(CO)CC[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C -> 1α,3β,16β,24ξ,31-pentahydroxy-24ξ-methylcycloartan-28-oic acid (atypical) 4 1 CC(C)C(O)(CO)CC[C@@H](C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C -> 1α,3β,24ξ,31-tetrahydroxy-24ξ-methyl-cycloartan-28-oic acid (atypical) 4 1 CC(C)C(O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C -> 2,2-dihydroxypropane (atypical) 4 1 CC(O)(O)C -> 2,3,4-trihydroxybutanoic acid (atypical) 4 1 OCC(O)C(O)C(O)=O -> 2,3-dihydroxybenzoic acid (atypical) 4 1 O=C(O)C1=C(O)C(O)=CC=C1 -> 2,4,7-triamino-5-hydroxy-octane-1,8-dioic acid (atypical) 4 1 N[C@H](C(O)=O)C[C@@H](N)[C@H](O)C[C@H](N)C(O)=O -> 2,6-dihydroxybenzoic acid 2'-hydroxybenzyl ester (atypical) 4 1 O=C(OCC1=CC=CC=C1O)C2=C(O)C=CC=C2O -> 2-azidoethanol (atypical) 4 2 N=[N+]=NCCO ; [N-]=[N+]=NCCO -> 2-heptyl-4,6-dihydroxybenzoic acid (atypical) 4 1 OC1=CC(O)=CC(CCCCCCC)=C1C(O)=O -> 20R-protopanaxatriol (atypical) 4 1 O[C@H]1[C@@]([C@]([C@](CC/C=C(C)\C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O -> 20S,25-epoxy-dammaran-3β,6α,12β,24α-tetrol (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@H](O)C5(C)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12 -> 21-deoxytrillenogenin (atypical) 4 1 C[C@H]1CO[C@@]2([C@@H](O)[C@@H]1O)[C@@H](C)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)=O)O2 -> 23-hydroxylongispinogenin (atypical) 4 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 25R-furost-5-en-3β,17α,22,26-tetrol (atypical) 4 1 C[C@H]1[C@@]2(O)[C@@H](OC1(O)CC[C@H](CO)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)CC[C@H](O)C5 -> 25S-furost-5-en-3β,22α,26-triol (atypical) 4 1 C[C@H]1[C@@H]2[C@H](C[C@]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CC[C@H](C)[CH2]O)O -> 2S-hydroxyadipic acid, 2S-hydroxyhexanedioic acid (atypical) 4 2 O=C(O)CCC[C@H](O)C(=O)O ; O=C(O)CCC[C@H](O)C(=O)O -> 2α,3α-dihydroxy-19-oxo-olean-12-en-28-oic acid (atypical) 4 1 O[C@@H]1C[C@@]2(C)[C@H](C(C)(C)[C@@H]1O)CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4C(C(C)(C)CC5)=O -> 2α,3β,19α-trihydroxy-urs-12-en-23,28-dioic acid (atypical) 4 1 C[C@@H]5CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)C1CC[C@]23C)[C@@H]4[C@]5(C)O -> 3',4',5'-tridemethylpodophyllotoxin (atypical) 4 1 O=C1OC[C@@H]2[C@H](C3=C([C@H]([C@@H]12)C4=CC(O)=C(O)C(O)=C4)C=C5OCOC5=C3)O -> 3,7,11-trimethyl-dodeca-2E,6E,11S-dien-1,12-diol (atypical) 4 1 OC/C=C(C)/CC/C=C(C)/CCC[C@H](C)CO -> 3-O,23-methylenolean-12-en-3β,16α,23α-triol-28-oic acid (atypical) 4 1 CC1(C)CC[C@]2(C(O)=O)[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@@]6(C)[C@@H](OC[C@H]6O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 -> 3β-tomatid-5-enol (atypical) 4 1 [H][C@]1(O[C@]2(NC[C@@H](C)CC2)[C@@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 4'-hydroxyflavanone (atypical) 4 1 O=C1CC(OC2=C1C=CC=C2)C3=CC=C(C=C3)O -> 4,4'-diapolycopenedioic acid (atypical) 4 1 C/C(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(C)/C(=O)O)/C=C/C=C(C)\C=C\C=C(C)/C(=O)O -> 4-(1,2-dihydroxyethyl)benzene-1,2-diol (atypical) 4 1 OC(CO)C1=CC(O)=C(O)C=C1 -> 4-(2-hydroxyethyl)-resorcinol (atypical) 4 1 OC1=CC(O)=C(CCO)C=C1 -> 4-(3-hydroxy-5-methylphenoxy)-5-methylbenzene-1,3-diol (atypical) 4 1 OC1=CC(C)=C(OC2=CC(O)=CC(C)=C2)C(O)=C1 -> 4E,8E-sphingadienine-C18 (atypical) 4 1 CCCCCCCCC/C=C/CC/C=C/C(O)C(N)CO -> 5,6,7,8-tetrahydroxycoumarin (atypical) 4 1 O=C1OC2=C(C(O)=C(O)C(O)=C2O)C=C1 -> 5,6-dihydrolineolon (atypical) 4 1 CC([C@@H]1CC[C@]2(O)[C@]3(O)CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O -> 5,7,8-trihydroxycoumarin (atypical) 4 1 O=C1OC2=C(C(O)=CC(O)=C2O)C=C1 -> 5,7-dihydroxy-2-isopropylchromone (atypical) 4 1 CC(C)c1cc(=O)c2c(O)cc(O)cc2o1 -> 5α-spirost-25(27)-en-1β,3α-diol (atypical) 4 1 C=C1CCC6(OC1)OC5CC4C3CCC2C[C@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> 6,8-dihydroxy-3-hydroxymethylisocoumarin (atypical) 4 2 O=c1oc(CO)cc2cc(O)cc(O)c12 ; O=c1oc(CO)cc2cc(O)cc(O)c12 -> 6,8-dimethyl-5,7,2',5'-tetrahydroxyflavanone (atypical) 4 1 Cc3c(O)c(C)c2OC(c1cc(O)ccc1O)CC(=O)c2c3O -> 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oic acid (atypical) 4 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C[CH](O)/C=C(C)/C(O)=O -> 6S-linalool (atypical) 4 1 C/C(C)=C\CC[C@](C)(O)C=C -> 6α-hydroxygeniposidic acid aglycon (atypical) 4 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])[C@@H](O)C=C2CO)O -> 6β-hydroxy-boschnaloside aglycon (atypical) 4 1 C[C@]1([H])C[C@](O)([H])[C@]2([H])C(C=O)=CO[C@](O)([H])C12[H] -> 7-hydroxy-5-methoxy-4,6-dimethylphthalide (atypical) 4 1 COc2c(C)c(O)c1C(=O)OCc1c2C -> 7-hydroxyflavone (atypical) 4 1 O=C1C=C(OC2=C1C=CC(O)=C2)C3=CC=CC=C3 -> 8-aminooctyl-BODIPY conjugate (atypical) 4 1 CC1=C2C=C3C=CC(CCC(NCCCCCCCCO)=O)=[N+]3[B-](F)(F)N2C(C)=C1 -> 8-epidesacylcynaropicrin (atypical) 4 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C -> adynerigenin (atypical) 4 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@]34[C@@H]2CC[C@@]5(C)[C@@]3(CC[C@@H]5C6=CC(OC6)=O)O4 -> arabinogalactan (atypical) 4 0 -> arcyriaflavin A (atypical) 4 1 O=c1[nH]c(=O)c6c1c3c2ccccc2[nH]c3c5[nH]c4ccccc4c56 -> asperuloside aglycon (atypical) 4 1 OCC1=C[C@H]2[C@H]3[C@@H]1[C@H](O)OC=C3C(O2)=O -> azide (atypical) 4 0 -> brassicasterol (atypical) 4 1 C[C@]12C(C[C@@H](O)CC2)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@@H]4[C@@H](/C=C/[C@H](C)C(C)C)C -> brassinolide (atypical) 4 1 O[C@@H](C[C@]12[H])[C@@H](C[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)[C@H]([C@@H]([C@H](C(C)C)C)O)O)CC[C@@]4([H])[C@]3([H])COC1=O)O -> C28-HPA (atypical) 4 1 CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(O)=O -> camelliagenin A (atypical) 4 1 CC1(C)C[C@H](O)[C@@]2(CO)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O -> campesterol (atypical) 4 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)CC[C@@H](C(C)C)C)CC[C@@]4([H])[C@]3([H])CC=C2C1 -> castasterone (atypical) 4 1 C[C@H]([C@@H](O)[C@H](O)[C@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC([C@@H]4[C@]3(C)C[C@@H](O)[C@@H](O)C4)=O -> catechol (atypical) 4 1 OC1=CC=CC=C1O -> cis-miyabenol C (atypical) 4 1 OC(C=C1)=CC=C1[C@@H](O2)[C@@H](C3=CC(O)=CC4=C3[C@@H](C5=CC(O)=CC(O)=C5)[C@H](C6=CC=C(O)C=C6)O4)C7=C2C=C(O)C=C7/C=C\C8=CC=C(O)C=C8 -> clerosterol (atypical) 4 1 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C -> colletobredin aglycon (atypical) 4 1 CCCCC[C@H]1CC2=C(C(O)=C(C(O)=C2CO1)C)C -> conduritol F (atypical) 4 1 O[C@H]1/C=C\[C@@H](O)[C@H](O)[C@H]1O -> coniferol (atypical) 4 1 COC1=CC(/C=C/CO)=CC=C1O -> core oligosaccahride (atypical) 4 0 -> curcumin (atypical) 4 1 COC1=CC(/C=C/C(CC(/C=C/C2=CC=C(C(OC)=C2)O)=O)=O)=CC=C1O -> deacetylnomilinic acid (atypical) 4 1 O[C@H](CC(=O)O)[C@@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@@](C)([C@@H](O)c1ccoc1)C21O[C@@H]1C(=O)O -> deoxyneofusapyrone aglycon (atypical) 4 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(O)=CC(O1)=O)C)C)C)C -> digitalis-like aglycon (atypical) 4 0 -> dithiohexanol (atypical) 4 2 OCCCCCCSSCCCCCCO ; OCCCCCCSSCCCCCCO -> epicoccamide aglycon (atypical) 4 1 O=C1C(N(C(O)=C1C(C(CCCCCCCCCCCCCCO)C)=O)C)C -> epipyrone aglycon (atypical) 4 1 CCC(CC(/C=C(C(O)=O)/C=C(/C=C/C=C/C=C/C=C/C=C/C1=CC(O)=C(C(O1)=O))C)C)C -> F-16438 A aglycon (atypical) 4 1 C[C@H](CCCCCCCCCCCCCC(=O)CC1=C(C(O)=O)C(O)=CC=C1)O -> halorosellin B aglycon (atypical) 4 1 O=C3O/C(=C)C(c2c3c(O)cc(O)c2C)C -> hirsutanonol (atypical) 4 1 O=C(CCc1ccc(O)c(O)c1)C[C@@H](O)CCc2ccc(O)c(O)c2 -> hosenkol B (atypical) 4 1 C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H])[C@@H](O)[C@](CC[C@]43C)(CO5)CC[C@]5([H])[C@H](C)CO)CC[C@H](O)[C@]1(CO)C -> hovenolactone (atypical) 4 1 C/C(C)=C\[C@H](O)C[C@@]1(C)[C@H]([C@H]2CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]25CC(OC5)=O)O1 -> hypoxanthine (atypical) 4 3 O=c1[nH]cnc2[nH]cnc12 ; O=c1nc[nH]c2[nH]cnc12 ; O=c1[nH]cnc2[nH]cnc12 -> ilexgenin B (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> ilexosapogenin A (atypical) 4 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@H]1O)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(CO)C -> indigotide B aglycon (atypical) 4 1 C[C@@H]1OC2=CC3=C(C(O)=C2C([C@H]1C)=O)C(O)=CC(O)=C3 -> indigotide G, H aglycon (atypical) 4 1 C[C@H]1OC2=CC3=C(C(O)=C2C([C@@H]1C)=O)C(O)=CC(O)=C3 -> lucidin (atypical) 4 1 O=C(C1=CC(O)=C(CO)C(O)=C12)C3=CC=CC=C3C2=O -> lumichrome (atypical) 4 1 CC1=CC(N=C2C(N3)=O)=C(C=C1C)NC2=NC3=O -> lunalide aglycon (atypical) 4 1 CCC(C)/C=C(C)/C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(O)C(C)C(=O)OC -> macrophyllosaponins aglycon (atypical) 4 1 O[C@H]1C[C@H](O)[C@]23C[C@]24CC[C@]5(C)C([C@@H](CC[C@H](O)C(C)(O)C)C)CC[C@@]5(C)C4[C@@H](O)CC3C1(C)C -> maesasaponin core aglycon (atypical) 4 1 C[C@@]6(C)CC4[C@@]35CCC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4([C@@H](O)O5)[C@@H](O)[C@@H]6O -> malbrancheogenin (atypical) 4 1 CC(O)([C@@H]1CC[C@@]2(C)[C@]3([H])CC[C@@](C4=C[C@@]5(C)[C@](O[C@H](C(C)(O)C)CC5)([H])CC4)([H])[C@@]3(C)C[C@@H](O)[C@]2([H])O1)C -> N-methyl-4-propyl-L-proline (atypical) 4 1 CCC[C@@H]1C[C@@H](C(=O)O)N(C)C1 -> N6-isopent-2-enyladenine (atypical) 4 1 C/C(C)=C/CNC1=C2C(N=CN2)=NC=N1 -> neotigogenin (atypical) 4 1 C[C@H]1CCC2(OC1)OC3CC4C5CCC6C[C@@H](O)CC[C@]6(C)C5CC[C@]4(C)C3[C@@H]2C -> neriumogenin A (atypical) 4 1 O[C@H]1CC[C@@]2(C)[C@@](CCC3=C2CC[C@@]4(C)C3=CC=C4C([CH](O)O5)=CC5=O)([H])C1 -> nortangeretin (atypical) 4 1 O=C(C1=C(O)C(O)=C(O)C(O)=C1O2)C=C2C3=CC=C(O)C=C3 -> olean-12-en-3β,11α,16α,23,28-pentol (atypical) 4 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,22β-diol-29-oic acid (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> p-coumaric alcohol (atypical) 4 0 -> p-coumaryl alcohol (atypical) 4 0 -> pelargonin (atypical) 4 0 -> phenylethane-3,4,7,8-tetrol (atypical) 4 1 OCC(O)C1=CC(O)=C(O)C=C1 -> phloroglucinol (atypical) 4 2 Oc1cc(O)cc(O)c1 ; c1c(cc(cc1O)O)O -> polycavernoside A aglycon (atypical) 4 1 C[C@@H]1C[C@@H]2C(C)(C)[C@@H](/C=C/C=C/C=C/C(C)C)OC(C[C@H]3[C@H](C)[C@@H](O)C[C@@H](CC([C@]1(O)O2)=O)O3)=O -> pregn-5-en-3β,20α-diol (atypical) 4 1 C[C@H](O)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> pregna-5,16-dien-1β,3β-diol-20-one (atypical) 4 1 C[C@@]12C(CC=C2C(C)=O)C3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)C3CC1 -> serratagenic acid (atypical) 4 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> siaresinol (atypical) 4 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5 -> < untitled 5 > (atypical) 4 1 C[C@@H]1CC[C@H]2[C@@H]1[C@H](C3(C)C)[C@H]3CC[C@]2(O)C -> < untitled 6 > (atypical) 4 1 CC(O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO -> < untitled 7 > (atypical) 4 1 N/C1=C(C(=O)O)/C(=O)C(O)CC1=O -> < untitled 8 > (atypical) 4 1 NC(CC(O)c1ccc(O)cn1)C(=O)O -> soladulcidine (atypical) 4 1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 -> spinasta-7,22-diene (atypical) 4 1 CC(C)[C@H](C)/C=C/C(C)C4CCC3/C2=C/CC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C -> strictosidinic acid aglycon (atypical) 4 1 C=C[C@@H]1[C@H](C[C@H]2C3=C(C4=CC=CC=C4N3)CCN2)C(C(O)=O)=CO[C@H]1O -> syringaresinol (atypical) 4 1 COC1=CC(C2C3COC(C4=CC(OC)=C(O)C(OC)=C4)C3CO2)=CC(OC)=C1O -> syringetin (atypical) 4 1 OC1=C(C2=CC(OC)=C(O)C(OC)=C2)OC3=C(C(O)=CC(O)=C3)C1=O -> thiophenol (atypical) 4 0 -> trans-zeatin (9-protonated) (atypical) 4 1 OC/C(C)=C/CNC1=C2NC=[N+]([H])C2=NC=N1 -> tricin (atypical) 4 1 COC1=C(O)C(OC)=CC(C2=CC(C3=C(O)C=C(O)C=C3O2)=O)=C1 -> uracil (atypical) 4 3 O=c1cc[nH]c(=O)[nH]1 ; O=c1cc[nH]c(=O)[nH]1 ; Nc1[nH]c(=O)[nH]c(=O)c1N -> urospermal A (atypical) 4 1 O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C(C=O)=C\CC2)O)/C=C2\CO -> vanillic acid (atypical) 4 1 COC1=CC(C(O)=O)=CC=C1O -> virescenoside V, Z14 aglycon (atypical) 4 1 C=C[C@]3(C)/C=C\2C(=O)C[C@H]1[C@@](C)(CO)[C@@H](O)[C@H](O)C[C@]1(C)[C@H]2CC3 -> vomifoliol (atypical) 4 1 O=C1CC(C)([C@@](C(C)=C1)(O)/C=C/[C@@H](C)O)C -> woorenoside I-IV aglycon (atypical) 4 1 COC1=CC(/C=C/CO)=CC2=C1O[C@@H](C3=CC(OC)=C(OC)C(OC)=C3)[C@@H]2CO -> zearalenone (atypical) 4 1 C[C@H]1CCCC(CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=O)=O -> γ-rhodomycinone (atypical) 4 1 CCC4(O)CCc3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3C4O -> (+)-abscisic acid (atypical) 3 1 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C -> (+)-corynomycolic acid (atypical) 3 1 CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)O -> (+)-fraxiresinol (atypical) 3 1 COC1=CC([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C=C4)[C@@]3([H])CO2)=CC(OC)=C1O -> (+)-lariciresinol (atypical) 3 1 OC1=C(OC)C=C([C@@H]2C(C(CO2)CC3=CC(OC)=C(O)C=C3)CO)C=C1 -> (+)-lyoniresinol (atypical) 3 1 OC1=C(OC)C=C2C[C@@H](CO)[C@H](CO)[C@@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1OC -> (+)-medioresinol (atypical) 3 1 COc4cc([C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c3cc(OC)c(O)c(OC)c3)ccc4O -> (+)-oleuropeic acid (atypical) 3 1 O=C(O)C1=CC[C@H](C(C)(O)C)CC1 -> (+)-rhododendrol (atypical) 3 1 C[C@H](O)CCc1ccc(O)cc1 -> (+/-)-abscisic acid (atypical) 3 1 CC1=CC(=O)CC([C]1(/C=C/C(=C\C(=O)O)/C)O)(C)C -> (-)-dehydrodiconiferyl alcohol (atypical) 3 1 COc3cc([C@@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@H]2CO)ccc3O -> (-)-olivil (atypical) 3 1 OC1=C(OC)C=C([C@@H]2[C@@]([C@@](CO2)(O)CC3=CC(OC)=C(O)C=C3)([H])CO)C=C1 -> (20L,25R)-spirost-5-ene-3β-ol (atypical) 3 1 C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> (20R,25R)-spirost-5-ene-3β-ol (atypical) 3 1 C[C@@H]1CC[C@@]6(OC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@H]6C -> (22E)-ergosta-7,22-diene-3β,5α,6β-triol (atypical) 3 1 [H][C@@]12CC[C@]([C@@]1(C)CC[C@@]3([H])C2=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]34C)([H])[C@H](C)/C=C/[C@H](C)C(C)C -> (22E,24R)-5α,8α-epidioxyergosta-6,9,22-triene-3β-ol (atypical) 3 1 O[C@H](C1)CC[C@@]2(C)[C@@]1(OO3)C=C[C@@]43C2=CC[C@@]5(C)[C@@]4([H])CC[C@]5([H])[C@@H](/C=C/[C@H](C)C(C)C)C -> (25R)-5β-spirostan-3β-ol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> (25S)-furost-5-en-1β,3β,22,26-tetrol (atypical) 3 1 O[C@]1([C@@H](C)[C@H]2[C@H](C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)[C@H](O)C[C@H](O)C5)O1)CC[C@H](C)CO -> (2E,6E)-2,6-dimethyl-1-hydroxyocta-2,6-dien-8-ol (atypical) 3 1 OC/C=C(C)/CC/C=C(C)/CO -> (2R)-2-(1H-indol-3-yl)propanoic acid (atypical) 3 1 C[C@H](C1=CNC2=CC=CC=C12)C(O)=O -> (2R,E)-4-(carboxymethyl)-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylic acid (atypical) 3 1 C/C=C\1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O -> (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C21 (atypical) 3 1 C/C(CCCCCCCCCCCC)=C\CC/C=C/[C@H]([C@H](CO)N)O -> (3R)-oct-1-en-3-ol (atypical) 3 1 C=C[C@@H](CCCCC)O -> (3R,5R)-3,5-dihydroxydecanoic acid (atypical) 3 2 CCCCC[C@H](C[C@H](CC(O)=O)O)O ; CCCCC[C@H](C[C@H](CC(O)=O)O)O -> (3S,5R,6S,7E,9R)-5,6-epoxy-3,9-dihydroxy-7-megastigmene (atypical) 3 1 C[C@@H](O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)C[C@@]2(C)C -> (3β,5β,25S)-furost-20(22)-en-3,26-diol (atypical) 3 1 [H][C@]1(OC(CC[C@H](C)CO)=C2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> (4S)-4,5,8-trihydroxytetralone (atypical) 3 1 OC1=C2C([C@@H](O)CCC2=O)=C(O)C=C1 -> (R)-peucedanol (atypical) 3 1 CC([C@H](O)CC1=C(O)C=C2C(C=CC(O2)=O)=C1)(O)C -> (S)-3,4-dihydroxy-2-methylenebutanoic acid (atypical) 3 1 C=C(C(=O)O)[C@H](O)CO -> (Z)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (atypical) 3 2 OC1=CC=C(C/C(S)=N/OS(=O)(O)=O)C=C1 ; O=S(O/N=C(S)/CC1=CC=C(O)C=C1)(O)=O -> (αR)-α,3,4,2',4'-pentahydroxydihydrochalcone (atypical) 3 1 O=C(c1ccc(O)cc1O)[C@H](O)Cc2ccc(O)c(O)c2 -> 1-hydroxy-6R-linalool (atypical) 3 1 C=C[C@](C)(O)CC/C=C(C)/CO -> 1-hydroxymatairesinol (atypical) 3 0 -> 10-hydroxyoleoside aglycon (atypical) 3 1 O=C(O)C[C@@H]1C(C(=O)O)=CO[C@@H](O)/C1=C/CO -> 11(S)-convolvulinolic acid (atypical) 3 1 CCC[C@@H](CCCCCCCCCC(=O)O)O -> 11,14-icosadienoic acid (atypical) 3 1 CCCCC/C=C\C\C=C/CCCCCCCCCC(=O)O -> 14R,17S,20ζ,22R-14,20-epoxy-1-oxo-witha-5,24-dien-3β,15α,17-triol-olide (atypical) 3 1 CC1=C(C)C(O[C@@H]([C@]([C@]2(O)C[C@H](O)[C@]34[C@]2(C)CC[C@H]5[C@@]3([H])CC=C6[C@]5(C)C(C[C@H](O)C6)=O)(O4)C)C1)=O -> 15-deoxoeucosterol (atypical) 3 1 CCC([C@H](C[C@H]1C)O[C@]21CC[C@@]([C@]2(C)CC3)(C)C4=C3[C@]5(C)[C@](CC4)([H])[C@](CO)(C)[C@@H](O)CC5)=O -> 16α-hydroxy-olean-12-en-30,28β-lactone (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]6(C)C2C/C=C\5C3C[C@]4(C)CC[C@]3(COC4=O)[C@H](O)C[C@]56C -> 16α-hydroxy-protobassic acid (atypical) 3 1 C[C@@]1(CO)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H] -> 18S-hydroxydihydroprotolichesterinic acid (atypical) 3 1 C[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@H]1C(=O)O -> 19-hydroxyicosa-5Z,8Z,11Z,14Z,17Z-pentaenoic acid (atypical) 3 1 CC(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O -> 1H-indole-3-acetonitrile (atypical) 3 1 N#CCc1c[nH]c2cccc(O)c12 -> 2',3,4,4'-tetrahydroxychalcone (atypical) 3 1 O=C(C1=CC=C(C=C1O)O)/C=C/C2=CC(O)=C(O)C=C2 -> 2',4',7-trihydroxy-8-[2-hydroxyethyl]-(2S)-flavan (atypical) 3 1 OCCC1=C(C=CC2=C1O[C@H](C3=C(O)C=C(O)C=C3)CC2)O -> 2'-hydroxy-genistein (atypical) 3 1 O=C1C(C2=CC=C(O)C=C2O)=COC3=C1C(O)=CC(O)=C3 -> 2,3,4,6,7-pentahydroxy-9,10-dihydro-phenanthrene (atypical) 3 1 Oc3cc2CCc1cc(O)c(O)c(O)c1c2cc3O -> 2,3-butanediol (atypical) 3 1 CC(O)C(O)C -> 2,3-dihydro-S-menthiafolic acid (atypical) 3 1 C=C[C@@](C)(O)CCCC(C)C(=O)O -> 2,4,6-trihydroxyacetophenone (atypical) 3 2 OC1=CC(O)=CC(O)=C1C(C)=O ; CC(=O)c1c(O)cc(O)cc1O -> 2,4-dihydroxybenzophenone (atypical) 3 1 O=C(C1=C(O)C=C(O)C=C1)C2=CC=CC=C2 -> 2,4S,6S,8S-tetramethyl-tetracos-2E-enoic acid (atypical) 3 1 CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\C(=O)O -> 2,7-dihydroxy-1,4-benzoxazine-3(2H)-one (atypical) 3 2 OC1=CC2=C(C=C1)NC(=O)C(O2)O ; OC1=C(O)C2=C(C=C1)NC(=O)C(O2)O -> 2-(1,2-dihydroxyethoxy)propane-1,3-diol (atypical) 3 1 OCC(O)OC(CO)CO -> 2-(2-hydroxyphenyl)-ethanol (atypical) 3 1 OC1=CC=CC=C1CCO -> 2-(4-trifluoroacetamido-phenyl)ethanol (atypical) 3 1 O=C(Nc1ccc(CCO)cc1)C(F)(F)F -> 2-amino-2-deoxy-2-C-methyl-pentonic acid (atypical) 3 1 OC(C(CO)O)C(C)(N)C(O)=O -> 2-hydroxylaminodinitrotoluene (atypical) 3 0 -> 2-methylbenzene-1,4-diol (atypical) 3 1 Cc1cc(O)ccc1O -> 20,25-epoxy-3β,6α-dihydroxycycloartane-16β,24α-diol (atypical) 3 1 C[C@@]6(C)O[C@@](C)([C@H]4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C)CC[C@@H]6O -> 20-hydroxyecdysone (atypical) 3 1 CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]3CC[C@@]4(O)/C2=C/C(=O)C1C[C@@H](O)[C@@H](O)C[C@]1(C)C2CC[C@]34C -> 20R,24R-24,25-epoxy-3β,11β-dihydroxy-9,19-cyclolanost-7-en-16,23-dione (atypical) 3 1 C[C@@H]([C@H]1C(C[C@]2(C)[C@]1(C)C[C@H](O)[C@]34C2=CC[C@@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)=O)CC([C@H]6C(C)(C)O6)=O -> 21β-hydroxyursolic acid (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)[C@@H](O)C[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2C1(C)C -> 22-oxo-olean-12-en-3β,24-diol-29-oic acid (atypical) 3 1 C[C@@](CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C[C@](C)(C(O)=O)CC1=O -> 24-hydroxy-glycyrrhetic acid (atypical) 3 1 O[C@H]([C@@](C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@](C(O)=O)(C[C@@]3(C2=C4)[H])C)C)C)5C)CO)CC[C@]1(C)[C@@]5([H])C4=O -> 25-hydroperoxydammar-23-en-3β,12β,20S-triol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(OO)C)CC[C@](C)4[C@@](C)3CCC12 -> 25R-5α-furostan-2α,3β,6β,22,26-pentol (atypical) 3 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-5α-furostan-3β,6β,22,26-tetrol (atypical) 3 1 [H][C@]1(OC(CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-5α-spirostan-1β,3β-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25R-5α-spirostan-3β,6β-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25R-furost-5,20(22)-dien-3β,26-diol (atypical) 3 1 [H][C@]1(OC(CC[C@@H](C)[CH2]O)=C2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-spirost-5-en-3β,14α-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25R-spirost-5-en-3β,23S-diol (atypical) 3 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC[C@H](C)C[C@@H]2O -> 25S-5α-furost-20(22)-ene-2α,3β,26-triol (atypical) 3 1 [H][C@]1(OC(CC[C@H](C)CO)=C2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 27-hydroxyoleanolic acid (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](CO)4[C@@](C)3CC[C@]([H])2C1(C)C -> 28-norolean-12-en-3β,18β-diol-16-one (atypical) 3 1 CC(C)([C@](CC[C@@]([C@](C1)2C)3C)4[H])[C@@H](O)CC[C@]4(C)[C@@]3([H])CC=C2[C@]5(O)CC(C)(C)CC[C@@H]5C1=O -> 2R,17R,18R,22R-tetrahydroxyhexacosanoic acid (atypical) 3 1 CCCC[C@@H](O)CCC[C@@H](O)[C@H](O)CCCCCCCCCCCCCC[C@@H](O)C(=O)O -> 2R-hydroxynonadecanoic acid (atypical) 3 1 CCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O -> 2β,3β,16α,23-tetrahydroxyolean-12-ene-28-oic acid (atypical) 3 1 CC1(C)CC[C@@]2(C(=O)O)[C@@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O -> 3,15,16-trihydroxyhexadecanoic acid (atypical) 3 1 O=C(O)CC(O)CCCCCCCCCCCC(O)CO -> 3,4,5-trihydroxybenzoic acid (atypical) 3 2 OC(C1=CC(O)=C(O)C(O)=C1)=O ; O=C(O)C1=CC(O)=C(O)C(O)=C1 -> 3,4-dichlorophenol (atypical) 3 1 Oc1ccc(Cl)c(Cl)c1 -> 3,5,7-trihydroxychromone (atypical) 3 2 OC1=CC(O)=C2C(OC=C(O)C2=O)=C1 ; OC1=COC2=CC(O)=CC(O)=C2C1=O -> 3,7β-dihydroxy-18β-glycyrrhetinic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@H](O)[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C -> 3-(6-hydroxybenzofuran-5-yl)-propionic acid (atypical) 3 1 OC1=C(CCC(O)=O)C=C(C=CO2)C2=C1 -> 3-heptyl-5-hydroxyphenyl 6-heptyl-2,6-dihydroxybenzoate (atypical) 3 1 OC1=CC(OC(C2=C(CCCCCCC)C=C(O)C=C2O)=O)=CC(CCCCCCC)=C1 -> 3-hydroxy-13E-eicosenoic acid (atypical) 3 1 CCCCCC/C=C/CCCCCCCCCC(O)CC(O)=O -> 3-hydroxy-26-oxo-kijanolide (atypical) 3 1 C/C2=C/C[C@H](O)/C(C)=C\[C@H]1\C=C(CO)/[C@H](C)CC15OC(=O)/C(=C(O)\[C@]4(C)[C@H]2/C=C\[C@@H]3[C@@H](O)[C@@H](C)C[C@H](C)[C@H]34)C5=O -> 3-hydroxy-5-methyl phenol (atypical) 3 1 OC1=CC(C)=CC(O)=C1 -> 30-oxo-3β,13β,28-epoxy-16α,22β-oleananetriol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@]23OC[C@]4([C@H](O)C[C@]21C)[C@H](O)C[C@](C)(C=O)C[C@@H]34 -> 3R-hydrangenol (atypical) 3 1 OC1=C(C2=O)C(C[C@@](C3=CC=C(O)C=C3)([H])O2)=CC=C1 -> 3S-hydrangenol (atypical) 3 1 OC1=C(C2=O)C(C[C@](C3=CC=C(O)C=C3)([H])O2)=CC=C1 -> 3β,13β,28-epoxy-16α,30-oleananetriol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@]23OC[C@@]4(CC[C@](C)(CO)C[C@H]42)[C@H](O)C[C@]31C -> 3β,16α-dihydroxy-26-amino-5α,25ξ-cholestan-22-one (atypical) 3 1 CC(CN)CCC([C@@H](C)[C@H]1[C@H](O)C[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> 3β,20S,23S,30-tetrahydroxydammar-24-en-16-one (atypical) 3 1 CC(C)=C[C@@H](O)C[C@](C)(O)[C@H]1C(=O)C[C@]2(CO)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C -> 3β,24β-trihydroxy-21,23:22,28:26,28-triepoxy-5α-stigmasta-8(9),14(15)-dien (atypical) 3 1 C[C@H]6CO[C@]7(C)OC1C(OC(O)C1[C@H]3C/C=C\2/C5=C(CC[C@@]23C)/[C@@]4(C)CC[C@H](O)CC4CC5)C67O -> 3β,6α,16β,25-tetrahydroxycycloartane (atypical) 3 1 C[C@](C)(C)C6CC[C@](C)([C@H]1[C@@H](O)C[C@]4(C)C1CC[C@@]25C[C@@]23CC[C@H](O)[C@](C)(C)C3[C@@H](O)CC45)O6 -> 3β-hydroxyurs-20-en-28-oic acid (atypical) 3 1 C/C5=C/C[C@]4(C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4[C@H]5C -> 4,15'-dihydroxyfarnesyltoluquinol (atypical) 3 1 C/C(CC/C=C(C)/CC/C=C(C)\CO)=C\CC1=CC(O)=C(C)C=C1O -> 4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-enol (atypical) 3 1 CC1(C)C(C#CC(O)C)=C(C)CC(O)C1 -> 4-(hydroxymethyl)phenol (atypical) 3 2 OC1=CC=C(CO)C=C1 ; OCC1=CC=C(O)C=C1 -> 4-formyl-4-imidazolin-2-one (atypical) 3 1 O=Cc1c[nH]c(=O)[nH]1 -> 4-hydroxy-benzyl-thiocarbamate (Z) (atypical) 3 1 S=C(O)NCC1=CC=C(O)C=C1 -> 4-hydroxylaminodinitrotoluene (atypical) 3 0 -> 4S,8S,12S,16S,20S-pentamethylheptacosanol (atypical) 3 1 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO -> 5,25-stigmastadienol (atypical) 3 1 C=C(C)[C@@H](CC[C@H](C)C3CCC4C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C -> 5,6,7,2'-tetrahydroxyflavone (atypical) 3 1 O=c1cc(-c2ccccc2O)oc2cc(O)c(O)c(O)c12 -> 5α-oleandrigenin (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@]3(O)C[C@H](OC(C)=O)[C@@H]4C(CO5)=CC5=O)([H])C1 -> 5β-spirostan-3β-ol (atypical) 3 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 6,3',4'-trihydroxyflavanone (atypical) 3 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O -> 6,4'-dihydroxyflavanone (atypical) 3 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O -> 6,7,8-trihydroxycoumarin (atypical) 3 1 OC1=C(O)C(O)=C2C(C=CC(O2)=O)=C1 -> 6-hydroxyflavone (atypical) 3 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC=C3 -> 6-hydroxypurine (atypical) 3 2 OC1=NC=NC2=C1N=CN2 ; OC1=NC=NC2=C1N=CN2 -> 6E,10E,14Z-20-hydroxy-3S-geranyllinalool (atypical) 3 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CC/C=C(CO)/C -> 6R,9S-3-oxo-α-ionol (atypical) 3 1 O=C1CC(C)([C@H](C(C)=C1)/C=C/[C@H](C)O)C -> 7,4'-dihydroxyflavone (atypical) 3 1 O=C1C=C(C2=CC=C(O)C=C2)OC3=C1C=CC(O)=C3 -> 7,9,10-trixydroxy-3R-methyl-1H-3,4-dihydronaphtho-[2,3c]-pyran-1-one (atypical) 3 1 C[C@@H]1Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)O1 -> 7-hydroxy-4-methylcoumarin (atypical) 3 1 Cc1cc(=O)oc2cc(O)ccc12 -> 7-hydroxycoumarin (umbelliferone) (atypical) 3 0 -> 7-hydroxyflavanone (atypical) 3 1 O=C1CC(OC2=C1C=CC(O)=C2)C3=CC=CC=C3 -> 8-hydroxydeca-2E,4Z-dienoic acid (atypical) 3 1 CCC(O)CC/C=C\C=C\C(=O)O -> 8-hydroxygeraniol (atypical) 3 3 C/C(=C\CO)/CC/C=C(\C)/CO ; C/C(CC/C=C(CO)\C)=C\CO ; C/C(CC/C=C(CO)\C)=C\CO -> 9,11-dehydromanogenin (atypical) 3 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)C(C=C5[C@H]4CC[C@@H]6[C@]5(C)C[C@@H](O)[C@H](O)C6)=O)O2 -> 9-decen-1-ol (atypical) 3 1 C=CCCCCCCCCO -> abrusogenin (atypical) 3 1 C/C6=C/C[C@@H]([C@@H](C)C4CC[C@@]5(C)C2CCC1[C@](C)(C(=O)O)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C)OC6=O -> acovenosigenin (atypical) 3 1 O[C@H]1C[C@H](O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC[C@]4(O)[C@]3([H])CC[C@@]([H])2C1 -> adinaic acid (atypical) 3 1 O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(C=O)CC[C@]5(C(O)=O)C4[C@@H](C)[C@H](C)CC5)C1(C)C -> adipic acid (atypical) 3 1 O=C(O)CCCCC(=O)O -> ajugol aglycon (atypical) 3 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)[C@H](C[C@@]2(O)C)O)[H] -> aloesin aglycon (atypical) 3 1 CC(CC1=CC(C2=C(C)C=C(O)C=C2O1)=O)=O -> alternariol (atypical) 3 1 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O -> anemarrhenasaponin I aglycon (atypical) 3 1 C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C[C@H](CC4)O)[H])[C@H]([C@]5([C@@]1([C@H](C)C(O)(O5)CCC(C)C)[H])[H])O -> antirrhinoside aglycon (atypical) 3 1 C[C@@]12[C@H]3[C@H](O)OC=C[C@@]3(O)[C@H](O)[C@@H]1O2 -> asiatic acid (atypical) 3 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> azukisapogenol (atypical) 3 1 O=C([C@@]1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1)O -> beta-alanine (atypical) 3 1 NCCC(O)=O -> blumenol (atypical) 3 1 C/C1=C/C(=O)CC(C)(C)C1CCC(C)O -> bupleurogenin A (atypical) 3 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C)(C(O)=O)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> burnettramic acid A aglycon (atypical) 3 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCC/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O -> camelliagenin E (atypical) 3 1 C[C@@]1(C=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)[C@@H](O)[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CCC12 -> cinnamyl alcohol (atypical) 3 0 -> citronellal (atypical) 3 1 C/C(CO)=C/CCC(CC(O)=O)C -> conduritol A (atypical) 3 1 O[C@H]1/C=C\[C@@H](O)[C@H](O)[C@@H]1O -> cosmosporaside C, D, E aglycon (atypical) 3 1 C/C(C)=C\CCC(C)(O)C(O)CC(O)/C(C)=C/CO -> crotonic acid (atypical) 3 1 C/C=C/C(O)=O -> cynajapogenin A (atypical) 3 1 CC1=C([C@H]2CC[C@H]3[C@@H](CC=C4[C@]3(C)C[C@@H](O)[C@H](O)C4)C2=O)C=CO1 -> cytogenin (atypical) 3 2 COc2cc(O)c1c(=O)oc(CO)cc1c2 ; O=c1oc(CO)cc2cc(O)cc(O)c12 -> cytosine (atypical) 3 3 Nc1cc[nH]c(=O)n1 ; C1=CNC(=O)N=C1N ; Nc1cc[nH]c(=O)n1 -> damarenediol I (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC[C@@]4([H])[C@@]3(C)CC[C@@]4([C@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C -> dammar-23-en-3β,6α,12β,20S,25-pentol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)C/C=C/C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12 -> dammaran-3β,6α,12β,20S,24,25-hexol (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CCC(O)C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12 -> deoxyfusapyrone aglycon (atypical) 3 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C)(C1=CC(C=C(O)O1)=O)C)C)C)C -> dihydrozeatin (9-protonated) (atypical) 3 1 OCC(C)CCNC1=C2NC=[N+]([H])C2=NC=N1 -> diorcinol (atypical) 3 1 CC1=CC(OC2=CC(O)=CC(C)=C2)=CC(O)=C1 -> diphyllin (atypical) 3 1 COC1=C(C=C2C(=C1)C(=C3C(=C2O)COC3=O)C4=CC5=C(C=C4)OCO5)OC -> dodecan-2S-ol (atypical) 3 1 CCCCCCCCCC[C@H](C)O -> ECA (ID 32158) (atypical) 3 0 -> eicosanol (atypical) 3 0 -> epicoccamide A, B, C aglycon (atypical) 3 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCO)C)=O -> epitrillenogenin (atypical) 3 1 C[C@H]1CO[C@@]2([C@@H](O)[C@H]1O)[C@@H](CO)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)=O)O2 -> eschweilenol C aglycon (atypical) 3 1 O=C1Cc4c(O)c(O)cc3C(=O)Cc2c(O)c(O)cc1c2c34 -> esculetin (atypical) 3 0 -> euphane-type triterpene (atypical) 3 1 C[C@@]12C3=CCC4C(C)([C@@H](CC[C@@]4([C@]3([C@@H](C[C@]1([C@@H](CC2)[C@]([H])(C)C[C@@H](/C=C(C)\C)O)C)O)[H])C)O)C -> euxanthone (atypical) 3 1 O=c1c2cc(O)ccc2oc2cccc(O)c12 -> fisetin (atypical) 3 1 O=C1C(O)=C(OC2=C1C=CC(O)=C2)C3=CC=C(C(O)=C3)O -> fomitoside H, I aglycon (atypical) 3 1 C/C(C)=C\CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC4 -> fomitoside K aglycon (atypical) 3 1 C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](CCC(C(C)C)=C)C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@H](O)CC4 -> fridamycin E (atypical) 3 1 O=C1C2=C(C=CC(C[C@@](C)(O)CC(O)=O)=C2O)C(C3=C1C=CC=C3O)=O -> gibberellin A34 (atypical) 3 1 O[C@@H]1[C@H](O)[C@]2(C)[C@@H]([C@H](C(O)=O)[C@@]3(CC4=C)C[C@H]4CC[C@H]35)[C@@]5(OC2=O)C1 -> glaucogenin C (atypical) 3 1 C[C@]35O/C=C\4CC[C@H]2[C@@H](C/C=C\1C[C@@H](O)CC[C@@]12C)C(=O)O[C@H](CO3)[C@@H]45 -> glucobrassicin aglycon (atypical) 3 0 -> helminthosporoside aglycon (atypical) 3 1 C[C@@]12[C@@H](C[C@@H](C(CO)=C)CC2)C(C)=C[C@H](O)C1 -> hexadecan-1,16-diol (atypical) 3 0 -> hexan-1,6-diol (atypical) 3 0 -> hormodin (atypical) 3 1 O=C(O)CCCC1=CNC2=C1C=CC=C2 -> hosenkol C (atypical) 3 1 C[C@]([C@@]1([H])CC[C@]23C)([C@@]2([H])CC[C@]4([H])[C@@H](O)[C@](CC[C@]43C)(CO)CC/C=C(C)\CO)CC[C@H](O)[C@]1(CO)C -> hyenic acid (atypical) 3 1 CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O -> iezoside aglycon (atypical) 3 1 CC(C)C[C@H](NC([C@@H](C)N(C)C(/C(C)=C/C=C(C)/[C@@H](C)[C@H](O)/C=C/C(C)=C/CC)=O)=O)C1=NC=CS1 -> isorhamnetinPosition (atypical) 3 0 -> isosakuranetin (atypical) 3 0 -> L-mandelonitrile (atypical) 3 2 O[C@@H](C1=CC=CC=C1)C#N ; O[C@H](C#N)C1=CC=CC=C1 -> L-threonic acid 1,4-lactone (atypical) 3 1 O=C1OC[C@@H]([C@H]1O)O -> lotogenin (atypical) 3 1 C/C(C)=C/C[C@H]1O[C@@]2(O)[C@H](O)[C@@]3(C)[C@]4(C)CCC5C(C)(C)[C@@H](O)CC[C@@](C)5C4CC[C@]3([H])C2[C@@](O)1C -> lup-20(29)-en-3α-ol-23,28-dioic acid (atypical) 3 1 C[C@@]1(C(O)=O)[C@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> magnolol (atypical) 3 1 C=CCC1=CC=C(C(C2=C(O)C=CC(CC=C)=C2)=C1)O -> malfilamentoside A aglycon (atypical) 3 1 O=C1OC(C(CC2=CC=CC=C2)=C1C3=CC=CC=C3)O -> manogenin (atypical) 3 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)C(C[C@H]5[C@H]4CC[C@@H]6[C@]5(C)C[C@@H](O)[C@H](O)C6)=O)O2 -> marmesin (atypical) 3 1 CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O -> medicarpin (atypical) 3 1 COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O -> metacrylic acid (atypical) 3 1 C=C(C)C(=O)O -> morin (atypical) 3 1 O=C1C(O)=C(OC2=C1C(O)=CC(O)=C2)C3=C(O)C=C(O)C=C3 -> morolic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]4([H])C5=CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> mussaendoside A aglycon (atypical) 3 1 C/C(C(N[C@@H]1C(O[C@H](C)[C@@H]1C)=O)=O)=C\C=C\[C@@H](C)C2CC[C@@]3(C)C4CCC5C(C)([C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)C -> N6-benzyladenine (atypical) 3 1 C1(CNC2=C3C(N=CN3)=NC=N2)=CC=CC=C1 -> neoglucobrassicin aglycon (atypical) 3 0 -> neohecogenin (atypical) 3 1 C[C@]12CC[C@H](O)C[C@]1([H])CC[C@]3([H])[C@@]2(CC([C@@]4(C)[C@@]3([H])C[C@@]5(C)[C@]4([H])[C@H](C)[C@@]6(O5)OC[C@@H](C)CC6)=O)[H] -> neriumogenin B (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@@](CCC3=C2CC[C@@]4(C)C3=CC=C4C(CO5)=CC5=O)([H])C1 -> neurosporaxanthin (atypical) 3 1 C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/CCCC1(C)C)/C=C/C=C(C)\C=C\C=C(C)/C(=O)O -> nicotinic acid (atypical) 3 1 O=C(O)C1=CN=CC=C1 -> nitrous acid (atypical) 3 1 N(O)=O -> nonacosanoic acid (atypical) 3 2 CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O ; O=C(O)CCCCCCCCСCCCCCCCCСCCCCCCCCCС -> norathyriol (atypical) 3 1 C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O -> O-(4-nitrobenzyl)hydroxylamine (atypical) 3 1 O=[N+](C1=CC=C(CON)C=C1)[O-] -> O-antigen (ID 29298) (atypical) 3 0 -> octadecane-1,2-diol (atypical) 3 1 CCCCCCCCCCCCCCCCC(O)CO -> olean-11,13(18)-dien-3β,24-diol-30-oic acid (atypical) 3 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,16α,22α,23,28-pentol (atypical) 3 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> OPS linker (atypical) 3 0 -> orellanine (atypical) 3 3 O=n1ccc(O)c(O)c1c2c(O)c(O)ccn2=O ; O=n1ccc(O)c(O)c1c2c(O)c(O)ccn2=O ; O=n1ccc(O)c(O)c1c2c(O)c(O)ccn2=O -> orobol (atypical) 3 1 O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)cc(O)c12 -> ouabagenin (atypical) 3 1 O[C@H]1C[C@@H](O)[C@]2(CO)[C@@H]3[C@H]([C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C[C@H]3O)CC[C@]2(O)C1 -> p-hydroxystyrene (atypical) 3 1 C=CC1=CC=C(O)C=C1 -> parietin (atypical) 3 1 COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O -> patriscabrol (atypical) 3 1 C[C@@H]1[C@H]2C[C@H](O)[C@@](C)(O)[C@H]2COC1=O -> peonidin (atypical) 3 0 -> peptide (atypical) 3 0 -> pestaloside aglycon (atypical) 3 1 CCCCC/C=C/C1=C(C=CC(O)=C1CO)O -> phenylacetic acid (atypical) 3 2 C1=CC=C(C=C1)CC(=O)O ; O=C(O)CC1=CC=CC=C1 -> phosphamide (atypical) 3 1 O=P(O)(O)N -> phyllaemblic acid (atypical) 3 1 C[C@@H]1CO[C@@]2(C([C@@]3(O)[C@@H](O)C[C@H](C(O)=O)C[C@H]3O2)=O)C[C@@H]1OC(C4=CC=CC=C4)=O -> plantarenaloside aglycon (atypical) 3 1 O=CC1=CO[C@@H](O)[C@@]2([H])[C@]1(O)CC[C@H]2C -> platyphyllone (atypical) 3 1 O[C@H](CC(CCC1=CC=C(O)C=C1)=O)CCC2=CC=C(O)C=C2 -> pleurogenin (atypical) 3 1 CC([C@H]1[C@H](O)[C@@H](O)[C@@]2(O)[C@]1(C)CC[C@H]3[C@@]2(O)CC[C@@H]4[C@]3(C)CC[C@H](O)C4)=O -> polysaccharide (atypical) 3 0 -> pregn-5-en-3-ol-20-one (atypical) 3 1 O[CH]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]4([H])[C@]3([H])CC=C2C1 -> pregn-5-en-3β,16α,20S-triol (atypical) 3 1 C[C@H](O)[C@H]1[C@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> pregna-5,16-dien-3β-ol-20-one (atypical) 3 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(C)=O)=CC[C@@]4([H])[C@]3([H])CC=C2C1 -> protein (VSG) (atypical) 3 0 -> protopanaxadiol (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4(C(CC/C=C(C)/C)(C)O)[H])([H])C1(C)C -> R-(-)-5-hydroxymellein (atypical) 3 1 C[C@@H]1CC2=C(O)C=CC(O)=C2C(O1)=O -> R1-barrigenol-23-oic acid (atypical) 3 1 C[C@]12CC[C@H](O)[C@](C(O)=O)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)[C@@H]5O -> ramamone (atypical) 3 1 CC(=O)[C@]3(C)CC[C@]4(O)[C@]2(C)C/C=C\1C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C -> rel-5-deoxy-(2R,3R,11S)-clitoriacetal (atypical) 3 1 COc4ccc3C(=O)[C@@]2(O)c1cc(OC)c(OC)cc1O[C@@H](O)C2Oc3c4 -> rubrofusarin (atypical) 3 1 COc3cc(O)c2c(O)c1c(=O)cc(C)oc1cc2c3 -> schidigeragenin A (atypical) 3 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6 -> scopoletin (atypical) 3 0 -> shanzhiside aglycon (atypical) 3 1 C[C@]2(O)C[C@@H](O)C1/C(C(=O)O)=C\O[C@@H](O)C12 -> silybin A (atypical) 3 1 COC1=CC([C@H]2OC3=CC([C@@H]4OC5=CC(O)=CC(O)=C5C([C@H]4O)=O)=CC=C3O[C@@H]2CO)=CC=C1O -> silybin B (atypical) 3 1 COC1=CC([C@@H]2OC3=CC([C@@H]4OC5=CC(O)=CC(O)=C5C([C@H]4O)=O)=CC=C3O[C@H]2CO)=CC=C1O -> skullcapflavone I (atypical) 3 1 COc1cc(O)c2c(=O)cc(-c3ccccc3O)oc2c1OC -> skyrin (atypical) 3 1 CC1=CC2=C(C(C3=C(C(C4=C5C(C(C6=C(C=C(C)C=C6O)C5=O)=O)=C(O)C=C4O)=C(O)C=C3O)C2=O)=O)C(O)=C1 -> < untitled 9 > (atypical) 3 1 C/C(=C\C[n+]2cnc1[nH]cnc1c2N)CC[C@]3(C)[C@@H](C)C/C=C/4[C@H]3CCCC4(C)C -> < untitled 10 > (atypical) 3 1 CC(=O)NC(CSC(=S)NC(C(=O)O)C(C)SCC(NC(C)=O)C(=O)O)C(=O)O -> < untitled 11 > (atypical) 3 1 CC1SC(=S)NC1C(=O)O -> < untitled 12 > (atypical) 3 1 CC2/C=C/C(=O)CC(C)C(CO)C1OC1/C=C/C(=O)C(C)(O)CC(C)C2O -> < untitled 13 > (atypical) 3 1 COC(OC)[C@]56O[C@H]4c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@](O)([C@@H]4O5)[C@@]67CO7 -> < untitled 14 > (atypical) 3 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C -> < untitled 15 > (atypical) 3 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> < untitled 16 > (atypical) 3 1 CC(O)(CC(=O)O)Cc3ccc2c(=O)c1c(O)cccc1c(=O)c2c3O -> < untitled 17 > (atypical) 3 1 O=C(O)C(O)(CO)C(O)O -> < untitled 18 > (atypical) 3 1 O=C(O)C(O)O -> < untitled 19 > (atypical) 3 1 O[C@@H]1C(C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1 -> < untitled 20 > (atypical) 3 1 N=C2NC1C(=O)NCC(O)C1N2 -> soyasapogenol B (atypical) 3 1 C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O -> spirolaxine (atypical) 3 1 COC1=C(C(O[C@@H]2CCCCC[C@@H]3CCC[C@@]4(O3)CC[C@@H](O4)C)=O)C2=CC(O)=C1 -> spirost-5-en-3β,14α-diol (atypical) 3 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> surculoside aglycon (atypical) 3 1 C[C@@H]1CO[C@]2([C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)O2)C[C@@H]1O -> syringic acid (atypical) 3 1 OC(C(OC)=CC(C(O)=O)=C1)=C1OC -> tamarixetin (atypical) 3 1 O=C1C(O)=C(C2=CC=C(OC)C(O)=C2)OC3=C1C(O)=CC(O)=C3 -> taxifolin (atypical) 3 0 -> timosaponin E1 aglycon (atypical) 3 1 O[C@H]1CC[C@@]2(C)[C@H](CCC3C2CC[C@@]4(C)C3[C@@H](O)C5C4[C@H](C)C(O)(CCC(CO)C)O5)C1 -> toralactone (atypical) 3 1 COc3cc(O)c2c(O)c1c(=O)oc(C)cc1cc2c3 -> tracheloside aglycon (atypical) 3 0 -> trans-resveratrol (atypical) 3 0 -> virgineone aglycon (atypical) 3 1 CC(C(C1=C([C@@H](NC1=O)CC2=CC=C(C=C2)O)O)=O)CCCCCCCCC(CCCCCCCCC[C@H](CO)O)=O -> wistariasapogenol A (atypical) 3 1 C[C@@]12[C@](CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C)[C@@]4([H])C[C@@](C)(CO)CC5=O)([H])[C@@](C)(CO)[C@@H](O)CC1 -> α-ilexanolic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C[C@](C(O)=O)(CC[C@H](C(C)=O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> β-ilexanolic acid (atypical) 3 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)C4=C[C@](C(O)=O)(CC[C@H](C(C)=O)C)CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> (+)-10'-deoxyisolariciresinol (atypical) 2 1 COc3cc([C@H]2c1cc(O)c(OC)cc1C[C@@H](C)[C@@H]2CO)ccc3O -> (+)-5'-methoxyisolariciresinol (atypical) 2 1 OC1=C(OC)C=C2C[C@@H](CO)[C@H](CO)[C@@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1 -> (+)-catechin (atypical) 2 1 O[C@@H]1[C@@H](C2=CC=C(O)C(O)=C2)OC3=C(C(O)=CC(O)=C3)C1 -> (+)-dehydrodiconiferyl alcohol (atypical) 2 1 COc3cc([C@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@@H]2CO)ccc3O -> (+)-epi-lupinine (atypical) 2 1 [H][C@]12CCCCN1CCC[C@@H]2CO -> (+)-erysopine (atypical) 2 1 CO[C@@H]1C[C@@]23C(C=C1)=CCN2CCC4=CC(O)=C(O)C=C34 -> (+)-simulanol (atypical) 2 1 COc3cc([C@H]2Oc1c(OC)cc(/C=C/CO)cc1[C@@H]2CO)cc(OC)c3O -> (+)-viridiflorol (atypical) 2 1 C[C@@H]1CC[C@H]2[C@@H]1[C@H](C3(C)C)[C@H]3CC[C@@]2(O)C -> (-)-5'-methoxyisolariciresinol (atypical) 2 1 OC1=C(OC)C=C2C[C@H](CO)[C@@H](CO)[C@H](C3=CC(OC)=C(O)C(OC)=C3)C2=C1 -> (-)-cis-chrysanthenol (atypical) 2 1 O[C@@H]1[C@H]2C(C)=CC[C@@H]1C2(C)C -> (-)-pinoresinol (atypical) 2 1 COc1cc(ccc1O)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)c4ccc(c(c4)OC)O -> (1R)-3,5,5-trimethylcyclohex-3-enol (atypical) 2 1 CC1(C)C=C(C)C[C@@H](O)C1 -> (1R,2R,4R)-2,4-dihydroxy-1,8-cineole (atypical) 2 2 CC1(C)OC2(C)CCC1(O)C[C@H]2O ; CC1(C)OC2(C)CCC1(O)C[C@H]2O -> (1R,2R,4S,6R)-2,6-dihydroxyfenchane (atypical) 2 2 C[C@@]2(C)C1C[C@@H](O)C(C)(C1)[C@@H]2O ; C[C@]1(C)[C@H](O)C2(C)C[C@H](O)C1C2 -> (1R,5S,6R)-5-(hydroxymethyl)-4,4,6-trimethyl-7-oxabicyclo-[4.1.0]heptan-2-one (atypical) 2 1 O=C1[C@]2([H])O[C@]2(C)[C@H](CO)C(C)(C)C1 -> (1S,3R)-austrocortilutein (atypical) 2 1 C[C@]1(O)C[C@H](O)C2=C(C(C3=C(C(O)=CC(OC)=C3)C2=O)=O)C1 -> (1S,3S)-austrocortirubin (atypical) 2 1 C[C@@]1(O)C[C@H](O)C2=C(C(C3=C(C(O)=CC(OC)=C3O)C2=O)=O)C1 -> (1→2)-α-linked mannosyl chains (atypical) 2 0 -> (2-hydroxyethyl)trimethylammonium (atypical) 2 1 C[N+](C)(C)CCO -> (2-methyl-5-nitrophenyl)methanol (atypical) 2 1 Cc1ccc(N(=O)=O)cc1CO -> (22E,24R)-stigmast-7,22-dien-3α-ol (atypical) 2 1 CC[C@H](C(C)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> (25R)-3β-hydroxy-5β-spirostan-12-one (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@@H](C)[C@@]1([C@]34C)[H])C[C@@]3([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O -> (2E)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (atypical) 2 1 C=CC(O)(C)CC/C=C(C)/CO -> (2E)-2-hydroxylmethyl-6-hydroxy-6-methyl-2,7-octadienoic acid (atypical) 2 1 C=CC(C)(O)CC/C=C(CO)/C(O)=O -> (2E)-3-(6-hydroxy-1-benzofuran-5-yl)acrylic acid (atypical) 2 1 O=C(O)/C=C/c2cc1ccoc1cc2O -> (2E,4E)-5-methyl-6-oxohepta-2,4-dienoic acid (atypical) 2 1 C/C(=C\C=C\C(=O)O)/C(=O)C -> (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoic acid (atypical) 2 1 CCC(O)/C=C/C=C/C=C/C(=O)O -> (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoic acid (atypical) 2 1 CCC(O)/C=C/C=C\C=C\C(=O)O -> (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol (farnesol) (atypical) 2 0 -> (2R,3S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 2 1 CCCCCCCCC/C(C)=C/CC/C=C/[C@@H]([C@@H](CO)N)O -> (2R,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 2 2 C[C@@H](OC1=O)C[C@H]1O ; C[C@H](C[C@H]1O)OC1=O -> (2R:3R)-dihydroquercetin (atypical) 2 1 O=C3c1c(O)cc(O)cc1OC(c2ccc(O)c(O)c2)C3O -> (2S)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid (atypical) 2 1 O=C(O)[C@@H](O)Cc1ccc(O)c(O)c1 -> (2S,3R)-dihydrodehydroconiferyl alcohol9' (atypical) 2 0 -> (2S,3R,4E)-8-hydroxy-9-methylene-4-sphingenine-C18 (atypical) 2 1 CCCCCCCCCC(C(O)CC/C=C/[C@H]([C@H](CO)N)O)=C -> (2S,3R,4E,8E)-2-amino-9-methyldocosa-4,8-diene-1,3-diol (atypical) 2 1 CCCCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-2-amino-9-methylpentadeca-4,8-diene-1,3-diol (atypical) 2 1 CCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,5E,9Z)-5,9-sphingadienine-C19 (atypical) 2 1 O[C@@H]([C@H](CO)N)C/C=C/CC/C=C\CCCCCCCCC -> (2S,3S,4R,8E)-2-amino-8-octadecene-1,3,4-triol (atypical) 2 1 CCCCCCCCC/C=C/CCC[C@@H](O)[C@@H](O)[C@@H](N)CO -> (2S,4R)-dihydroxypentanoic acid 1,4-lactone (atypical) 2 1 O=C1O[C@H](C)C[C@@H]1O -> (2Z)-2,6-dimethyl-6-hydroxyocta-2,7-dienol (atypical) 2 1 C=CC(O)(C)CC/C=C(C)\CO -> (2Z,5Z,8Z)-3,6,9,13-tetramethyltetradeca-2,5,8,12-tetraen-1-ol (atypical) 2 0 -> (3',4'-dihydroxyphenyl)butan-2-one (atypical) 2 1 OC1=C(O)C=CC(CCC(C)=O)=C1 -> (3R,6R)-trans-linalool-3,6-oxide (atypical) 2 0 -> (3R,6S)-cis-linalool-3,6-oxide (atypical) 2 0 -> (3S)-3,7-dimethyl-7-hydroxyoct-5-enol (atypical) 2 1 CC(O)(C)/C=C/C[C@H](C)CCO -> (3S,5R,6S,9R)-megastigmane-3,9-diol (atypical) 2 1 C[C@@H]1C[C@H](O)CC(C)(C)[C@H]1CC[C@H](O)C -> (3S,6R)-cis-linalool-3,6-oxide (atypical) 2 0 -> (3S,6S)-trans-linalool-3,6-oxide (atypical) 2 0 -> (3β,12β,20E)-3,12-dihydroxydammara-20(22),24-dien (atypical) 2 1 CC(C)=CC/C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)C3CC[C@]12C -> (3β,5α,25S)-3-hydroxyspirostan-12-one (atypical) 2 1 C[C@H]1CC[C@@]6(OC1)O[C@H]5C[C@H]4[C@@H]3CC[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5[C@@H]6C -> (3β,7S,12β,20S)-3,7,12,20-tetrahydroxydammar-5,24-dien (atypical) 2 1 CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3=C[C@H](O)[C@]12C -> (4-hydroxybenzyl)carbamothioic O-acid (atypical) 2 1 OC1=CC=C(CNC(O)=S)C=C1 -> (4aS,5R,6R)-6-hydroxy-5-vinyl-4,4a,5,6-tetrahydropyrano[3,4-c]pyran-1(3H)-one (atypical) 2 1 C=C[C@@H]1C(CCOC2=O)C2=CO[C@H]1O -> (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarbaldehyde (atypical) 2 1 CC1(C)C[C@H](O)CC(C)=C1C=O -> (4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-enecarboxylic acid (atypical) 2 1 CC1(C)C[C@H](O)CC(C)=C1C(O)=O -> (4R)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (atypical) 2 1 CC1=CC(=O)CC([C@H]1O)(C)C -> (4S)-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-enone (atypical) 2 1 CC(C1)(C)[C@H](CO)C(C)=CC1=O -> (4S)-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (atypical) 2 1 CC1=CC(=O)CC([C@@H]1O)(C)C -> (5E,3R)-3,7-dimethyl-1,5-octadiene-3-ol (atypical) 2 1 C=C[C@](C)(O)C/C=C/C(C)C -> (5S)-5-hydroxy-7,7-dimethyl-4,5,6,7-tetrahydro-3H-isobenzofuran-1-one (atypical) 2 1 O=C1OCC2=C1C(C)(C)C[C@H](O)C2 -> (E)-3-(4-hydroxy-1-benzofuran-5-yl)prop-2-enoic acid (atypical) 2 1 O=C(O)/C=C/c2ccc1occc1c2O -> (E)-4-hydroxy-2-(hydroxymethyl)but-2-enenitrile (atypical) 2 1 OC/C=C(C#N)/CO -> (E)-5-(3,5-dihydroxystyryl)benzene-1,2,3-triol (atypical) 2 1 OC1=CC(/C=C/C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1 -> (E)-6,7,8-trihydroxy-3-(pent-3-en-1-yl)-1H-isochromen-1-one (atypical) 2 1 C/C=C/CCC1=CC2=C(C(O1)=O)C(O)=C(O)C(O)=C2 -> (E)-caffeyl alcohol (atypical) 2 1 C(O)/C=C/C1=CC=C(O)C(O)=C1 -> (HOCH2)2CHOCH(OH)CH(NHAc)CH2OH N-(1-((1,3-dihydroxypropan-2-yl)oxy)-1,3-dihydroxypropan-2-yl)acetamide (atypical) 2 1 OCC(OC(O)C(NC(C)=O)CO)CO -> (R)-2,7-dimethyloct-6-en-1-ol (atypical) 2 0 -> (R)-3,7-dimethyloct-6-en-1-ol (atypical) 2 0 -> (R)-4-hydroxymandelonitrile (atypical) 2 1 c1cc(ccc1[C@H](C#N)O)O -> (R)-4-hydroxyphenyl-2-butanol (atypical) 2 1 C[C@@H](O)CCC1=CC=C(O)C=C1 -> (S)-1,1-dimethyl-2,3-dihydro-1H-indene-2,4,7-triol (atypical) 2 1 CC2(C)c1c(O)ccc(O)c1C[C@@H]2O -> (S)-3,7-dimethyloct-6-en-1-ol (atypical) 2 0 -> (S)-4-hydroxy-6-((S)-1-hydroxypentyl)-5,6-dihydro-2H-pyran-2-one (atypical) 2 1 CCCC[C@H](O)[C@@H]1C/C(O)=C\C(=O)O1 -> (S)-4-hydroxyphenyl-2-butanol (atypical) 2 1 C[C@H](O)CCC1=CC=C(O)C=C1 -> (S)-torosachrysone (atypical) 2 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC3=O -> (S,E)-5,6,8-trihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 2 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=CC(O)=C2O -> (S,E)-6,8-dihydroxy-3-(pent-3-en-1-yl)isochroman-1-one (atypical) 2 1 C/C=C/CC[C@H]1CC2=C(C(O1)=O)C(O)=CC(O)=C2 -> (Z)-2-((4R,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 2 1 N#C/C=C1[C@H](O)[C@@H](O)[C@H](O)C=C\1 -> (Z)-2-((4S,6R)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 2 2 O[C@@H](C[C@H]/1O)C=CC1=C\C#N ; N#C/C=C1[C@H](O)C[C@H](O)C=C\1 -> (Z)-2-((4S,6S)-4,6-dihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 2 2 O[C@@H](C[C@@H]/1O)C=CC1=C\C#N ; N#C/C=C1[C@@H](O)C[C@H](O)C=C\1 -> (Z)-2-(2-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (atypical) 2 1 O=S(O/N=C(S)/CC1=C(O)C=CC=C1)(O)=O -> (Z)-3-hexenol (atypical) 2 0 -> (Z)-3-hydroxy-3-phenyl-N-(sulfooxy)propanimidothioic acid (atypical) 2 1 O=S(O/N=C(CC(O)C1=CC=CC=C1)\S)(O)=O -> (Z)-6-hydroxyaurone (atypical) 2 1 O=C1/C(CC2=C1C(O)=CC(O)=C2O)=C/C3=CC=C(C=C3)O -> 1',2-binaphthalen-4-one-2',3-dimethyl-1,8'-epoxy-1,4',5,5',8,8'-hexaol (atypical) 2 1 C/C3=C/1c4c(C)cc(O)c5c(O)ccc(OC1(O)c2c(O)ccc(O)c2C3=O)c45 -> 1,2,12-trihydroxycalamenene (atypical) 2 1 CC1=C(O)C(O)=C(C(CCC2C(CO)C)C)C2=C1 -> 1,2,14,19-tetrahydroxyabietatriene (atypical) 2 1 CC(C1=C(O)C(O)=C2[C@@]3(C)CCC[C@](C)(O)C3CCC2=C1)CO -> 1,2,3,4,5,7-hexahydroxyxanthone (atypical) 2 1 O=c2c1cc(O)cc(O)c1oc3c(O)c(O)c(O)c(O)c23 -> 1,2-dehydrovirgineone aglycon (atypical) 2 1 CC(C(C1=C(C(CC2=CC=C(C=C2)O)=NC1=O)O)=O)CCCCCCCCC(CCCCCCCCC[C@H](CO)O)=O -> 1,27-septacosandioic acid (atypical) 2 1 O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O -> 1,3,5,6-tetrahydroxyxanthen-9-one (atypical) 2 1 O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c12 -> 1,3,5,8-tetrahydroxyxanthone (atypical) 2 1 O=c2c1c(O)cc(O)cc1oc3c(O)ccc(O)c23 -> 1,3-dihydroxy-4-(1,1-dimethyl-2-propenyl)benzene (atypical) 2 1 C=CC(C1=CC=C(O)C=C1O)(C)C -> 1,5,9-epideoxologanic acid (atypical) 2 1 C[C@H]1CCC2/C(C(=O)O)=C\O[C@H](O)C12 -> 1,8-dihydroxy-11-methylanthron (atypical) 2 1 Cc3cc(O)c2C(=O)c1c(O)cccc1Cc2c3 -> 1-(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one (atypical) 2 1 CC(C1=NC=CC2=C1NC3=C2C=C(C=C3)O)=O -> 1-(7-hydroxy-9H-pyrido[3,4-b]indol-1-yl)ethan-1-one (atypical) 2 1 CC(C1=NC=CC2=C1NC3=C2C=CC(O)=C3)=O -> 1-cyano-1-hydroxy-2-cyclopentene (atypical) 2 1 N#CC1(O)/C=C\CC1 -> 1-deoxy-1-methyl-phSphC18 (atypical) 2 2 CC[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCC ; CC[C@H](N)[C@H](O)[C@H](O)CCCCCCCCCCCCCC -> 1-methylindolyl-3-acetothiohydroximate (atypical) 2 0 -> 1-naphthylcarbamic acid (atypical) 2 2 O=C(CO)Nc1cccc2ccccc12 ; OC(=O)Nc1cccc2ccccc12 -> 1-naphtol (atypical) 2 0 -> 1-oleoyl-2-{12-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]dodecanoyl}-sn-glycero-3-[phospho-rac-(1-glycerol)] (atypical) 2 0 -> 1-tetradecanol (atypical) 2 1 CCCCCCCCCCCCCCO -> 10-amino-1-carboxy-3,4,6-trihydroxyphenanthrene lactam (atypical) 2 1 O=c2[nH]c3cc1ccc(O)cc1c4c(O)c(O)cc2c34 -> 10-amino-1-carboxy-3,4-dihydroxyphenanthrene lactam (atypical) 2 1 O=c2[nH]c3cc1ccccc1c4c(O)c(O)cc2c34 -> 10-hydroxymajoroside aglycon (atypical) 2 0 -> 11-(4-methylphenyl)-undecanoic acid (atypical) 2 2 O=C(O)CCCCCCCCCCC1=CC=C(C)C=C1 ; O=C(O)CCCCCCCCCCC1=CC=C(OC)C=C1 -> 11-cyclohexylundecanoic acid (atypical) 2 1 O=C(O)CCCCCCCCCCC1CCCCC1 -> 11-deoxoglabrolide (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4C[C@]6(C)C[C@H]5OC6=O -> 11-deoxyglycyrrhetic acid (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C -> 11-hydroxy-7,9,13-hexadecatrienoic acid (atypical) 2 0 -> 11βH,13-dihydro-zaluzanin C (atypical) 2 1 C=C1CC[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C -> 12-hydroxyjasmonic acid (atypical) 2 0 -> 12β-hydroxycimigenol (atypical) 2 1 C[C@@H]1C[C@@H]2O[C@]3(O[C@@H]2C(C)(C)O)[C@@H]1[C@@]1(C)[C@H](O)C[C@@]24C[C@@]25CC[C@H](O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O -> 13-cis-crocetin (atypical) 2 1 C/C(=C\C=C\C=C(C)/C=C/C=C(C)/C(=O)O)/C=C/C=C(C)/C(=O)O -> 13-hydroxy-9,11,15-octadecatrienoic acid (atypical) 2 0 -> 14-hydroxy-isomargaric acid (atypical) 2 1 CC(C)[C@@H](O)CCCCCCCCCCCCC(=O)O -> 15,16-dihydroxyisopimar-7-en-19-oic acid (atypical) 2 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)(C(O)CO)C3 -> 15-acetyl-4-deoxynivalenol (atypical) 2 0 -> 15-hydroxygermacra-1(10),4,11(13)-trien-(l2,6):(14,8)-diolide (atypical) 2 1 O=C(C1=C)O[C@@H]([C@H]1[C@H](C/C2=C\CC3)OC2=O)/C=C3\CO -> 15-methylhexadecasphinganine (atypical) 2 1 CC(C)CCCCCCCCCCC[C@@H](O)[C@@H](N)CO -> 16-hydroxyisopimar-6,8(14)-dien-19-oic acid (atypical) 2 1 C[C@@]12[C@](C=CC3=C[C@@](C)(CCO)CC[C@@]32[H])([H])[C@](C(O)=O)(C)CCC1 -> 16-methylnonadecanoic acid (atypical) 2 1 CCC(C)CCCCCCCCCCCCCCC(=O)O -> 16α-hydroxy-23-deoxyprotobassic acid (atypical) 2 1 CC1(C)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H] -> 17(20)-dehydrocryptogenin (atypical) 2 1 C[C@H](CCC(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C)CO -> 17-hydroxyoctadec-9E-enoic acid (atypical) 2 1 CC(O)CCCCCC/C=C/CCCCCCCC(O)=O -> 17β-pregn-5-en-3β,8β,12β,14β,15β-pentol-20-one (atypical) 2 1 CC([C@H]1C[C@@H](O)[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)=O -> 18-hydroxylinoleic acid (atypical) 2 1 O=C(O)CCCCCCC/C=C\C/C=C\CCCCCO -> 1α-hydroxy-ent-13-epi-manoyl oxide (atypical) 2 1 C=C[C@@]3(C)CC[C@@H]2[C@](C)(CC[C@@H]1C(C)(C)CC[C@H](O)[C@]12C)O3 -> 2'-methoxy-4,4',6'-trihydroxychalcone (atypical) 2 1 O=C(C1=C(O)C=C(O)C=C1OC)/C=C/C2=CC=C(O)C=C2 -> 2,2',3-trihydroxy-hexane-1,6-dioic acid (atypical) 2 1 O=C(O)C(O)(O)[CH](O)CCC(O)=O -> 2,2,2-trifluoroacetic acid (atypical) 2 2 O=C(O)C(F)(F)F ; O=C(O)C(F)(F)F -> 2,2-dimethyl-2H-chromen-7-ol (atypical) 2 1 CC2(C)/C=C\c1ccc(O)cc1O2 -> 2,2-dimethyl-3-oxoicosa-4E,11E,13E,18E-tetraenoic acid (atypical) 2 1 C/C=C/CCC/C=C/C=C/CCCCC/C=C/C(=O)C(C)(C)C(=O)O -> 2,2-dimethylchromen-6-ol (atypical) 2 1 CC1(C=CC2=C(O1)C=CC(O)=C2)C -> 2,3,4-trichlorophenol (atypical) 2 0 -> 2,3,6-trichlorophenol (atypical) 2 0 -> 2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione (atypical) 2 1 OC1=CC(C(OC2=C(O)C(O)=C3)=O)=C(C2=C3C(O4)=O)C4=C1O -> 2,3-dichlorophenol (atypical) 2 0 -> 2,3-dioxopropanoic acid acetal (atypical) 2 1 [H][C@@](O)(O)[C@@](O)(O)C(=O)O -> 2,4,5-dichloroaniline (atypical) 2 0 -> 2,4,5-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C -> 2,4,6-trichlorophenol (atypical) 2 0 -> 2,4,7-triamino-5-hydroxyoctandoic acid (atypical) 2 2 NC(CC(N)C(O)CC(N)C(=O)O)C(=O)O ; NC(CC(N)C(O)CC(N)C(=O)O)C(=O)O -> 2,4-dichloroaniline (atypical) 2 0 -> 2,4-dihydroxy-1,4-benzoxazine-3(4H)-one (atypical) 2 1 O=C1N(O)C2=CC=CC=C2OC1O -> 2,4-dihydroxy-5-chloro-6-propyl-phenol (atypical) 2 1 CCCc1c(O)c(O)cc(O)c1Cl -> 2,4-dihydroxy-5-chloro-6-propylphenol (atypical) 2 1 CCCc1c(O)c(O)cc(O)c1Cl -> 2,4S-dimethyl-docos-2E-enoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCC[C@H](C)/C=C(C)/C(=O)O -> 2,5,6-trimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1C -> 2,5-dichlorophenol (atypical) 2 0 -> 2,5-dideoxy-2,5-imino-DL-glycero-D-manno-heptitol (atypical) 2 1 C([C@@H]1[C@H]([C@@H]([C@H](N1)C(CO)O)O)O)O -> 2,5-dimethylresorcinol (atypical) 2 1 Cc1cc(O)c(C)c(O)c1 -> 2,6,10,14-tetramethylhexadeca-6,10,15-triene-2,3,14-triol (atypical) 2 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/CCC(O)C(C)(C)O -> 2,6-naphthalenediol (atypical) 2 1 C1=CC2=C(C=CC(=C2)O)C=C1O -> 2-(2,3-dihydroxypropylsulfanyl)acetic acid (atypical) 2 1 OCC(O)CSCC(O)=O -> 2-(hydroxymethyl)-3-propylphenol (atypical) 2 2 CCCc1cccc(O)c1CO ; CCCc1cccc(O)c1CO -> 2-(hydroxymethyl)-4-nitrotoluol (atypical) 2 1 Cc1ccc(N(=O)=O)cc1CO -> 2-(hydroxymethyl)-6-(3-methylbut-2-en-1-yl)-3-propylphenol (atypical) 2 1 CCCC1=C(CO)C(O)=C(C/C=C(C)\C)C=C1 -> 2-(tetradecyl)hexadecanol (atypical) 2 1 CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCC -> 2-azidoacetic acid (atypical) 2 1 C(C(=O)O)N=[N+]=[N-] -> 2-chloroacetic acid (atypical) 2 1 ClCC(O)=O -> 2-deoxyschidigeragenin C (atypical) 2 0 -> 2-ethyl-3-methylmaleimide (atypical) 2 1 CCC1=C(C(=O)NC1=O)C -> 2-hydroxy-3-methylpentanoic (isoleucic) acid (atypical) 2 0 -> 2-hydroxyoctadeca-6,10-dienoic acid (atypical) 2 1 CCCCCCC/C=C/CC/C=C/CCCC(O)C(=O)O -> 2-methoxy-4-[(1R,2S)-1,3-dihydroxy-2-[2-methoxy-4-(3-hydroxypropyl)phenoxy]propyl]phenol (atypical) 2 1 OC[C@H](OC1=C(C=C(C=C1)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O -> 2-octyl-4,6-dihydroxybenzoic acid (atypical) 2 1 OC1=CC(O)=CC(CCCCCCCC)=C1C(O)=O -> 2-oxindole-3-acetic acid (atypical) 2 1 O=C(O)CC1C(NC2=C1C=CC=C2)=O -> 2-oxo-uncargenin A (atypical) 2 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)CC([C@H](O)[C@]5(CO)C)=O -> 2-oxoethylideneamino uracil (atypical) 2 1 Nc1[nH]c(=O)[nH]c(=O)c1/N=C/C=O -> 2-oxopropylideneamino uracil (atypical) 2 1 CC(=O)/C=N/c1c(N)[nH]c(=O)[nH]c1=O -> 2-[4-(hydroxymethyl)triazol-1-yl]ethanol (atypical) 2 1 OCCn1cc(CO)nn1 -> 20-hydroxyicosa-5Z,8Z,11Z,14Z-tetraenoic acid (atypical) 2 1 O=C(O)CCC/C=C\C\C=C/C/C=C\C\C=C/CCCCCO -> 20S,24S-epoxy-dammaran-3β,6α,12β,25,26-pentol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@H]5C(C)(O)CO)CC[C@](C)4[C@@](C)3C[C@H](O)C12 -> 20S-isocholesterol (atypical) 2 1 CC(CCC[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)C)C -> 20β-carboxy-30-norolean-11,13(18)-dien-3β-ol (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C -> 20β-olean-12-en-3β,23-diol-28,29-dioic acid (atypical) 2 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 21-hydroxycimigenol (atypical) 2 1 C(O)[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 -> 22-dihydroergosterol (atypical) 2 1 CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C -> 22R,25-epoxy-9,19-cyclolanosta-3β,16β,24S-triol (atypical) 2 1 C[C@@H](C1C[C@H](O)[C@](C)(C)O1)[C@H]5[C@@H](O)C[C@@]6(C)C3CCC2[C@@](C)(C)[C@@H](O)CC[C@@]24C[C@@]34CC[C@]56C -> 22R-21R,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C3)[C@]43CC[C@]5(C)[C@@H]([C@H]([C@H](O)O6)[C@@H](O)[C@H]6/C=C(C)\C)CC[C@](C)5[C@]4([H])CC[C@@]12[H] -> 22R-21S,23R-epoxy-cycloart-24-en-3β,21,22,30-tetrol (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C3)[C@]43CC[C@]5(C)[C@@H]([C@H]([C@@H](O)O6)[C@@H](O)[C@H]6/C=C(C)\C)CC[C@](C)5[C@]4([H])CC[C@@]12[H] -> 22R-witha-5,24-dien-1α,3β,20R-triol-olide (atypical) 2 1 O[C@H]1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@]([H])(O)[C@@]5([H])CC(C)=C(C)C(O5)=O)([H])[C@@]4(C)CC[C@]3([H])[C@]21C -> 22S,25R-spirost-5-en-26-one-3β,15α,23R-triol (atypical) 2 1 [H][C@]1(O[C@@](OC2=O)([C@H](O)C[C@H]2C)[C@H]3C)[C@H](O)[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 22S-3β,16α,29-trihydroxy-cycloart-24-en-26,22-olide (atypical) 2 1 CC1=CC[C@@H]([C@@H](C)C2[C@H](O)C[C@@]3(C)C4CCC5[C@](C)(CO)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)OC1=O -> 22α,25R-spirosol-5-en-3β,23S-diol (atypical) 2 1 [H][C@]1(O[C@@]2(NC[C@H](C)C[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 22α-hydroxyoleanolic acid (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 22β-solasodine (atypical) 2 1 [H][C@]1(O[C@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 23-acetylsolanidine (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]5([H])[C@H](C)[C@@]6([H])C(OC(C)=O)C[C@H](C)CN6[C@]([H])5C[C@]([H])4[C@@]([H])3CC=C2C1 -> 23-hydroxyursolic acid (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC2[C@]1(C)CO -> 23-oxo-olean-12-en-2β,3β-diol-28-oic acid (atypical) 2 1 CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2C1(C)C[C@H](O)[C@H](O)[C@@](C)(C=O)[C@H]1CC[C@]23C)[C@@H]4C5 -> 24-hydroxy-11-deoxoglycyrrhetic acid (atypical) 2 1 O[C@@H]1[C@@](C2CC[C@@]3(C)[C@]4(C)CC[C@@]5(C)CC[C@](C[C@]5([H])C4=CC[C@]3([H])[C@@]2(C)CC1)(C)C(O)=O)(CO)C -> 24S,25S-spirostane-2α,3β,5α,6β,24-pentol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6(O)C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25R-17,23-epoxy-3β,23S,31-trihydroxy-lanost-8-en-26-oate 23,36-lactone (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@H]5C)OC[C@@]5(O6)C[C@@H](C)C6=O)C)CC[C@@]12[H] -> 25R-5α-furostan-2α,3β,22α,26-tetrol (atypical) 2 1 C[C@H]1[C@H]2[C@@H](O[C@]1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5 -> 25R-5α-furostan-3β,6α,22,26-tetrol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-5β-furostan-2β,3β,22,26-tetrol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-5β-furostan-3β,22,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5 -> 25R-5β-furostan-3β,22α,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]1(O)CC[C@@H](C)CO -> 25R-cholest-5-en-3β,16β,22,22',26-pentol (atypical) 2 1 C[C@@H](CO)CCC(O)(O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> 25R-furost-5-en-2α,3β,22α,26-tetrol (atypical) 2 1 [H][C@]1(O[C@@](CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-furostan-1β,2β,3β,4β,5β,22,26-heptol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-furostane-2α,3β,5α,6β,22,26-hexol (atypical) 2 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-spirost-5-en-2α,3β-diol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25S-5α-furostan-3β,22α,26-triol (atypical) 2 1 [H][C@]1(O[C@@](CC[C@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25S-5α-spirostan-2α,3β,6β-triol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@@H](O)[C@@]6([H])C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25S-spirost-5-en-2α,3β,24S-triol (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)[C@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25S-spirost-5-en-3β,17,24R-triol (atypical) 2 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(OC[C@H](C)[C@H](O)C6)O2 -> 27-deoxyacetylacteol (atypical) 2 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@@H]8[C@@](CO2)(C)O8 -> 27-hydroxyursolic acid (atypical) 2 1 O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4[C@@]3(CO)CC[C@]5(C(O)=O)C4[C@@H](C)[C@H](C)CC5)C1(C)C -> 28-norolean-12-en-2β,3β,17,23-tetraol-16-one (atypical) 2 1 C[C@]5(C)CC[C@]4(O)C(=O)C[C@]3(C)C(CCC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(CO)C1CC[C@]23C)C4C5 -> 2E,4E-decadienoic acid (atypical) 2 1 CCCCC/C=C/C=C/C(=O)O -> 2E-decaene-4,6-diyn (atypical) 2 1 CCCC#CC#C/C=C/CO -> 2R-hydroxy-tetracos-17Z-enoic acid (atypical) 2 1 O=C(O)[C@H](O)CCCCCCCCCCCCCC/C=C\CCCCCC -> 2R-hydroxytricosanoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)O -> 2R-hydroxytrideca-3E,5E,7E,9E-tetraenoic acid (atypical) 2 1 CCC/C=C/C=C/C=C/C=C/[C@@H](O)C(O)=O -> 2R-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O -> 2S,17,18S,22R-tetrahydroxyhexacosanoic acid (atypical) 2 1 CCCC[C@@H](O)CCC[C@H](O)C(O)CCCCCCCCCCCCCC[C@H](O)C(O)=O -> 2S-aminooctadecanol (atypical) 2 1 OC[C@@H](N)CCCCCCCCCCCCCC -> 2S-hydroxysebacic acid, 2S-hydroxydecanedioic acid (atypical) 2 1 O=C(O)CCCCCCC[C@H](O)C(=O)O -> 2S-hydroxysuberic acid, 2S-hydroxyoctanedioic acid (atypical) 2 1 O=C(O)CCCCC[C@H](O)C(=O)O -> 2α,3β,19α-trihydroxy-urs-12-en-24,28-dioic acid (atypical) 2 1 C[C@]1(C(O)=O)[C@@H](O)[C@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 2β,3β-dihydroxy-30-norolean-12,20(29)-diene-23,28-dioic acid (atypical) 2 1 C=C5CCC4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)C1CC[C@]23C)C4C5 -> 3'-prenylapigenine (atypical) 2 1 C/C(C)=C\Cc3cc(c2cc(=O)c1c(O)cc(O)cc1o2)ccc3O -> 3,15α-dihydroxy-18β-glycyrrhetinic acid (atypical) 2 1 CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2C(=O)/C=C\4[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)C[C@H](O)[C@]45C -> 3,16-dihydroxyhopane (atypical) 2 1 CC(C)(O)[C@@H]1CC[C@@]2(C)C1C(O)C[C@]5(C)C2CCC4[C@@]3(C)CC[C@H](O)[C@](C)(C)C3CC[C@]45C -> 3,4,5-trichloroaniline (atypical) 2 0 -> 3,5,6,7,8,4'-hexahydroxyflavone (atypical) 2 1 O=c(c(O)c(c1ccc(O)cc1)o2)c3c2c(O)c(O)c(O)c3O -> 3,5-dihydroxy-2-methyldecanoic acid (desmamide C) (atypical) 2 1 CCCCCC(O)CC(O)C(C)C(O)=O -> 3,5-dihydroxycinnamic acid (atypical) 2 2 O=C(O)/C=C/C1=CC(O)=CC(O)=C1 ; OC1=CC(O)=CC(/C=C/C(O)=O)=C1 -> 3,6-diisopropylpyrazine-2,5-diol (atypical) 2 1 CC(C)c1nc(O)c(C(C)C)nc1O -> 3,7,11,15,19,23,27-heptamethyl-octacosa-2E,6E,10E,14E,18E,22E,26-heptaen-1-ol (atypical) 2 0 -> 3,7,11,15-tetrahydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4E,8E,12E-trienoic acid (atypical) 2 1 CCC(C)CC(C)CC(C)C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(O)C(C)/C=C(C)/C(C(C)C(O)=O)O -> 3,7,11,15-tetramethylhexadeca-2Z,6E,10E,14-tetraen-1-ol (atypical) 2 0 -> 3,7,11,15-tetramethylhexadeca-2Z,6Z,10Z,14-tetraen-1-ol (atypical) 2 0 -> 3,7,11-trimethyldodeca-2Z,6E,10-trien-1-ol (atypical) 2 0 -> 3,7-dimethylocta-2Z,6-dien-1-ol (atypical) 2 0 -> 3,7-dioxo-isopimara-8(14),15-diene-19-ol (atypical) 2 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3CC[C@](C)(C=C)C=C3C2=O)=O -> 3,7-dioxo-isopimara-8(9),15-diene-19-ol (atypical) 2 1 C[C@@](CO)(C1C2)C(CC[C@]1(C)C3=C(C[C@@](C=C)(CC3)C)C2=O)=O -> 3-(4-hydroxy-1-benzofuran-5-yl)propanoic acid (atypical) 2 1 O=C(O)CCc2ccc1occc1c2O -> 3-beta-hydroxy 16,17-alpha-epoxypregnenolene (atypical) 2 0 -> 3-deoxyhexitol (atypical) 2 2 OCC(CC(C(CO)O)O)O ; C(C(CO)O)C(C(CO)O)O -> 3-hydroxy-2-Methyl-[S-(R,R)]-butanoic acid (atypical) 2 1 OC([C@@H]([C@H](O)C)C)=O -> 3-hydroxy-35-[(icosan-2-yl)oxy]-35-oxo-2-pentacosylpentatriacont-21E-enoic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O -> 3-hydroxy-dihydro-β-ionone (atypical) 2 1 O[C@H]1CC(C)(C)C(CCC(C)=O)=C(C)C1 -> 3-hydroxymethyl-2(5H)-furanone (atypical) 2 1 O=C1OCC=C1CO -> 3-methoxy-1,4-hydroquinone (atypical) 2 2 OC1=CC=C(O)C(OC)=C1 ; OC1=CC=C(O)C(OC)=C1 -> 3-methoxy-8-methylnaphthalene-1,2-diol (atypical) 2 1 CC1=CC=CC2=C1C(O)=C(O)C(OC)=C2 -> 3-methoxyindole (atypical) 2 1 OCc1c[nH]c2ccccc12 -> 3-methyluracil (atypical) 2 1 Cn1c(=O)cc[nH]c1=O -> 3-oxo-20(S)-protopanaxatriol (atypical) 2 1 C/C(C)=C\CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@@H](O)C[C@]34C -> 3-oxo-isopimara-8(14),15-diene-7α,19-diol (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](CCC([C@]3(C)CO)=O)(C3C[C@@H](O)C2=C1)C -> 3-phenylpropan-1-ol (atypical) 2 1 OCCCC1=CC=CC=C1 -> 3R,5R-dihydroxydecanoic acid (atypical) 2 1 CCCCC[C@@H](O)C[C@@H](O)CC(=O)O -> 3R-thunberginol I (atypical) 2 1 OC1=C(C2=O)C(C[C@@](C3=CC=C(O)C(OC)=C3)([H])O2)=CC=C1 -> 3S,11S-ipurolic acid (atypical) 2 1 O[C@@H](CCCCCCC[C@H](CCC)O)CC(O)=O -> 3S-phyllodulcin (atypical) 2 1 O=C1C2=C(O)C=CC=C2C[C@](C3=CC(O)=C(OC)C=C3)([H])O1 -> 3S-thunberginol I (atypical) 2 1 OC1=C(C2=O)C(C[C@](C3=CC=C(O)C(OC)=C3)([H])O2)=CC=C1 -> 3Z,6Z,9Z,12Z,15Z,18Z-docosahexaenoic acid (atypical) 2 2 CCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CC(=O)O ; CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)O -> 3α,11α-dihydroxylup-20(29)-en-28-oic acid (atypical) 2 3 ; C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ; C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 -> 3α-hydroxy-5α-lanosta-8,24-dien-21-oic acid (atypical) 2 1 C/C(C)=C\CC[C@@H](C(=O)O)C1CC[C@@]2(C)/C4=C(CCC12C)/C3(C)CC[C@@H](O)[C@](C)(C)[C@@H]3CC4 -> 3β,20-dihydroxylupan-28-oic acid (atypical) 2 1 CC(C)(O)[C@@H]4CCC5(C(=O)O)CCC3(C)C(CCC2C1(C)CC[C@H](O)[C@](C)(C)C1CCC23C)C45 -> 3β,21β,24-trihydroxy-22-oxoolean-12-ene (atypical) 2 1 CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)[C@@H]1O -> 3β,23-dihydroxy-urs-12-en-28-oic acid (atypical) 2 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 3β,24β,26,28α-tetrahydroxy-22,28-epoxy-5α-stigmasta-8(9),14(15)-dien-21,23-lactone (atypical) 2 1 CC(CO)[C@@]6(C)C5OC(=O)C([C@H]2C/C=C\1/C4=C(CC[C@@]12C)/[C@@]3(C)CC[C@H](O)CC3CC4)C5O[C@@]6(C)O -> 3β,4α,16α-trihydroxy-23-norolean-12-en-28-oic acid (atypical) 2 1 C[C@]5(C)CC[C@]4(C(=O)O)[C@H](O)C[C@]3(C)C(CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(O)C1CC[C@]23C)C4C5 -> 3β,7β,16β-trihydroxycholest-5-en-23-one (atypical) 2 1 CC(C)CC(C[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> 3β-hydroxymanool (atypical) 2 1 C=C1CC[C@]2([H])[C@@](CC[C@H](O)C2(C)C)(C)[C@H]1CC[C@](C)(C=C)O -> 4',5'-dihydro-4'-hydroxyascochlorin (atypical) 2 1 C[C@@H]1CCC([C@H](C)[C@]1(C[C@@H](O)/C(C)=C/CC2=C(O)C(C=O)=C(C)C(Cl)=C2O)C)=O -> 4,4'-dihydroxybenzophenone (atypical) 2 0 -> 4,8,12,16,20-pentamethylheptanol (atypical) 2 2 CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCO ; CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO -> 4,8-dihydroxy-3-methyl-dihydroisocumarin (atypical) 2 1 OC1=C(C(O[C@@H](C)C2O)=O)C2=CC=C1 -> 4-(2-methylbut-3-en-2-yl)benzene-1,3-diol (atypical) 2 1 CC(C=C)(C)C1=CC=C(O)C=C1O -> 4-(3-hydroxybutyl)-3-(hydroxymethyl)-5,5-dimethylcyclohex-2-en-1-one (atypical) 2 1 CC(C(CCC(O)C)C(CO)=C1)(C)CC1=O -> 4-(aminosulfonyl)-7-thio-2,1,3-benzoxadiazol (atypical) 2 1 O=S(C1=CC=C(S)C2=NON=C21)(N)=O -> 4-(dimethylamino)phenyl]diazenyl}phenol (atypical) 2 2 CN(C)c2ccc(/N=N/c1ccc(O)cc1)cc2 ; CN(C)c2ccc(N=Nc1ccc(O)cc1)cc2 -> 4-amino-2-hydroxybutanol (atypical) 2 2 NCCC[C@H](O)O ; NCC[C@@H](O)CO -> 4-aminophenol (atypical) 2 1 NC1=CC=C(O)C=C1 -> 4-chlorophenyl carbamic acid (atypical) 2 2 O=C(CO)Nc1ccc(Cl)cc1 ; OC(=O)Nc1ccc(Cl)cc1 -> 4-chlorothiophenol (atypical) 2 0 -> 4-deoxynivalenol (atypical) 2 0 -> 4-hydroxy-1,8-cineole (atypical) 2 2 CC(C1(O)CC[C@]2(CC1)C)(O2)C ; CC1(C)OC2(C)CCC1(O)CC2 -> 4-hydroxy-2,5-dimethylfuran-3(2H)-one (atypical) 2 1 C/C1=C(O)/C(=O)C(C)O1 -> 4-hydroxy-3-(hydroxymethyl)but-2-enenitrile (atypical) 2 1 N#C/C=C(CO)\CO -> 4-hydroxybenzoic acid (atypical) 2 1 OC1=CC=C(C(O)=O)C=C1 -> 4-hydroxybenzyl cyanide (atypical) 2 1 C1=CC(=CC=C1CC#N)O -> 4-hydroxyphenylpyruvic acid (atypical) 2 0 -> 4-imino-1,4-dihydro-3-pyridinecarboxylic acid (atypical) 2 1 N=c1cc[nH]cc1C(=O)O -> 4-methyl-7-hydroxycoumarin (4-methylumbelliferone) (atypical) 2 0 -> 4-methylthiobutylthiohydroximate (atypical) 2 0 -> 4-methylumbelliferone (atypical) 2 1 O=C1C=C(C)C2=C(O1)C=C(O)C=C2 -> 4-OH-glucobrassicin (atypical) 2 0 -> 4-oxo-β-ionol (atypical) 2 1 CC1=C(C(CCC1=O)(C)C)/C=C/C(C)O -> 4-oxonicotinamide (atypical) 2 1 NC(=O)c1c[nH]ccc1=O -> 4-pyridylcarbamic acid (atypical) 2 2 O=C(CO)Nc1ccncc1 ; OC(=O)Nc1ccncc1 -> 4S-methylheptacosanol (atypical) 2 2 CCCCCCCCCCCCCCCCCCCCCCCC(C)CCC(O) ; CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCC(O) -> 4β,23S-17,23-epoxy-3β,22β,28-trihydroxy-27-norlanost-8-en-24-one (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)[C@H](O)[C@H]5C(CC)=O)C)CC[C@@]12[H] -> 5,4'-dihydroxyflavone (atypical) 2 1 O=C1C=C(OC2=C1C(O)=CC=C2)C3=CC=C(C=C3)O -> 5,4'-dimethoxy-3'-prenylbiochanin (atypical) 2 1 COc2cc(O)cc3occ(c1cc(O)c(OC)c(C/C=C(C)/C)c1)c(=O)c23 -> 5,6,8-trihydroxy-3-methylisocoumarin (atypical) 2 1 CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2O -> 5,6-epoxy-9-hydroxyionol (atypical) 2 1 C[C@H](O)/C=C/[C@]12[C@](C[C@@H](O)CC2(C)C)(C)O1 -> 5,7,2',6'-tetrahydroxyflavone (atypical) 2 1 O=C1C=C(C2=C(O)C=CC=C2O)OC3=C1C(O)=CC(O)=C3 -> 5-allylbenzene-1,2,3-triol (atypical) 2 1 C=CCc1cc(O)c(O)c(O)c1 -> 5-alpha-cholestan-3-beta-ol (atypical) 2 0 -> 5-heptylresorcinol (atypical) 2 1 OC1=CC(CCCCCCC)=CC(O)=C1 -> 5-nitropyridone (atypical) 2 1 O=C1NC=C([N+]([O-])=O)C=C1 -> 5-oxovaleric acid (atypical) 2 1 O=CCCCC(=O)O -> 5Z,8Z,11Z,14Z,17Z-docosapentaenoic acid (atypical) 2 1 CCCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCCC(=O)O -> 5α,22R,25S-6-oxo-22,26-epoxycholestan-7-en-3β,26R-diol (atypical) 2 1 C[C@H]5CC[C@H]([C@@H](C)[C@H]4CC[C@H]3/C2=C/C(=O)[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CCC34C)O[C@H]5O -> 5α-furost-25(27)-en-1β,3α,22,26-tetrol (atypical) 2 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1C[C@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C -> 5α-furosta-25(27)-en-1β,3β,22,26-tetrol (atypical) 2 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1C[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C -> 5α-lanosta-8,24-diene-3α,21-diol (atypical) 2 1 O[C@@H]1CC[C@]2(C)C3=C([C@@]4(CC[C@H]([C@H]([CH2]O)CC/C=C(C)\C)[C@]4(CC3)C)C)CC[C@H]2C1(C)C -> 5α-pregnan-3β,14β,20-triol (atypical) 2 1 CC(O)[C@H]1CC[C@]2(O)[C@]3([H])CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> 5β-furostan-3β,22α,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@@H](O[C@]1(O)CCC([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@H]5[C@]4(C)CC[C@H](O)C5 -> 6'-hydroxynorkurarinone (atypical) 2 1 C=C(C)C(C/C=C(C)\O)CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=C(C=C(C=C3)O)O -> 6,10-dihydroxy-3,9-diketo-ionol-4-en (atypical) 2 1 CC1=CC(CC(C)(C)[C@@]1(O)/C=C/C(CO)=O)=O -> 6,7-dihydroxy-dihydrolinalool (atypical) 2 0 -> 6,8-dihydroxy-3-methylisocoumarin (atypical) 2 1 Cc2cc1cc(O)cc(O)c1c(=O)o2 -> 6-(3-hydroxybutyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid (atypical) 2 1 CC(C(CCC(O)C)C(C(O)=O)=C1)(C)CC1=O -> 6-gingerdiol (atypical) 2 1 CCCCC[C@H](O)C[C@H](O)CCC1=CC(OC)=C(O)C=C1 -> 6-hydroxy-3-(hydroxymethyl)-2,4,4-trimethyl-2,5-cyclohexadien-1-one (atypical) 2 2 O=C1C(C)=C(CO)C(C)(C)C=C1O ; O=C1C(C)=C(CO)C(C)(C)C=C1O -> 6-hydroxyflavanone (atypical) 2 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC=C3 -> 6-methyllumazine (atypical) 2 1 O=C1C2=NC(C)=CNC2=NC(N1)=O -> 6S-menthiafolic acid (atypical) 2 1 C=C[C@@](C)(O)CC/C=C(C)/C(O)=O -> 6β,23-dihydroxytormentic acid (atypical) 2 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> 6β-hydroxyhovenic acid (atypical) 2 1 CC([C@@H]1CC[C@@]2(C(O)=O)[C@H]1[C@H]3CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC2)=C -> 6β-hydroxyipolamide aglycon (atypical) 2 1 O[C@@]1(C)C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O)OC=C2C(O)=O -> 7,8-dihydroxy-5-(hydroxymethyl)-2-phenylchroman-4-one (atypical) 2 1 O=C1CC(C2=CC=CC=C2)OC3=C1C(CO)=CC(O)=C3O -> 7,8-dihydroxyflavone (atypical) 2 0 -> 7-desmethyldeoxyneofusapyrone aglycon (atypical) 2 1 CCCCCCC(C/C(C)=C\C(/C=C(/C=C/C(O)C(C1=CC(O)=CC(O1)=O)C)C)C)C -> 7-hydroxy-2-(2-phenylethyl)chromen-4-one (atypical) 2 0 -> 7-hydroxyugandoside aglycon (atypical) 2 1 O[C@H]1C2[C@](O)(C[C@H](O)C2=C)C(C=O)=CO1 -> 7-oxo-phenylethane-3,4,8-triol (atypical) 2 1 OCC(C1=CC(O)=C(O)C=C1)=O -> 8,14-seco-pregn-6-en-3β,5β,12β,17α,20S-pentol-8,14-dione (atypical) 2 1 C[C@H](O)[C@@]([C@]1([C@H](O)C[C@H]2C(C=C[C@@]3(O)C[C@H](O)CC[C@]23C)=O)C)(O)CCC1=O -> 8-azido-octanol (atypical) 2 1 [N-]=[N+]=NCCCCCCCCO -> 8-chloranyl-6-hydroxy-2-(2-phenylethyl)chromen-4-one (atypical) 2 0 -> 8-epi-torilolone (atypical) 2 1 C/C2=C/1CC(C(C)(C)O)[C@@H](O)C[C@H](C)C1CC2=O -> 8-epiloganic acid aglycon (atypical) 2 1 C[C@@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O -> 8-epitecomoside aglycon (atypical) 2 1 O=CC1=CO[C@@H](O)[C@@]2([H])[C@]1(O)C[C@H](O)[C@H]2C -> 8-hydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid (atypical) 2 1 OC(C1=CC=CC(OC2=C3C(O)=CC(C)=C2)=C1C3=O)=O -> 8-phenyloctanoic acid (atypical) 2 1 O=C(O)CCCCCCCC1=CC=CC=C1 -> 8Z-hexadecenoic acid (atypical) 2 1 CCCCCCC/C=C\CCCCCCC(O)=O -> 9-dehydroxyeurotinone (atypical) 2 1 O=C1C2=C(CC(C=C(C=C3O)O)=C3O1)C=C(C)C=C2O -> 9-fluorenylmethoxycarbonyl (Fmoc) (atypical) 2 1 O=C(O)OCC1C2=C(C3=C1C=CC=C3)C=CC=C2 -> 9-hydroxy-(10E,12Z,15Z)-10,12,15-octadecatrienoic acid (atypical) 2 0 -> 9Z,12Z,15Z-octadecatrienoic acid (atypical) 2 1 CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O -> abutiloside D,F aglycon (atypical) 2 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](C(CCC(CO)C)=O)C)C1 -> abutiloside E,G aglycon (atypical) 2 1 O[C@H]1CC[C@@]2(C)C(C1)=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H](C(CCC(CO)C)=O)C -> acetamide (atypical) 2 1 CC(=N)O -> acetonyl (atypical) 2 1 CC(=O)CO -> acremonin A (atypical) 2 1 C=C(C)[C@H]2Cc1c(O)ccc(O)c12 -> acteol (atypical) 2 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@@H]8[C@@]([C@@H](O)O2)(C)O8 -> akanthopyrone A aglycon (atypical) 2 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCC)o1 -> akanthopyrone B aglycon (atypical) 2 1 O=c1c(CO)c(OC)cc([C@@H](O)CCCCCCCCCO)o1 -> akanthopyrone C aglycon (atypical) 2 1 O=c1c(C)c(OC)cc([C@@H](O)CCCCCCCCCO)o1 -> akanthopyrone D aglycon (atypical) 2 1 CCCCCCC[C@H](O)c(o1)cc(OC)c(CO)c1=O -> aleurodiscal aglycon (atypical) 2 1 C/C3=C/1CC(O)[C@@H](C)[C@@H]1C/C=C(C=O)\[C@H]4C[C@@]2(C)CC[C@@H](C(C)C)[C@@H]2C[C@H]34 -> alpha-zearalenol (atypical) 2 0 -> Am,1-cyclo-D-ManaN3NAmA (atypical) 2 1 O[C@@H]1C(NC(C)=O)[C@H]([C@H](O)[C@@H](C(O)=O)O)N[C@H](N1)C -> amycolamicin aglycon 1 (atypical) 2 1 Cc1[nH]c(C(=O)O)c(Cl)c1Cl -> anagalligenone (atypical) 2 1 C[C@]12CC[C@@H]([C@@](CO)([C@@H]1CC[C@@]3([C@@H]2CC[C@]45[C@]3(C[C@H]([C@@]6([C@H]5CC(C)(CC6=O)C)[C@@H](O4)O)O)C)C)C)O -> anagalloside B aglycon (atypical) 2 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)CC6 -> apigenin (atypical) 2 1 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O -> apocynol A (atypical) 2 1 C[C@@H](O)/C=C/[C@H]1/C(CO)=C\C(=O)CC1(C)C -> aquayamycin-type angucycline (atypical) 2 1 O=C1C2(O)C(CCC(CC(O)(C)C3)(O)C2(O)C3=O)(O)C(C4=C1C=CC=C4O)=O -> arbortristoside A, C aglycon (atypical) 2 1 C[C@@H]1[C@@H]2[C@@H](C(C(OC)=O)=CO[C@H]2O)[C@H](O)[C@@H]1O -> arjunolic acid (atypical) 2 1 O[C@H]1[C@H](O)[C@@](C)(CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 -> asperflavin (atypical) 2 1 COC1=CC(O)=CC(C=C2C[C@@](C)(C3)O)=C1C(O)=C2C3=O -> aspergillusene A (atypical) 2 1 C/C(C1=C(O)C=C(CO)C=C1)=C\CCC(C)C -> astraisoflavan (atypical) 2 1 OC(C(OC)=C(OC)C=C1)=C1[C@H]2CC3=CC=C(O)C=C3OC2 -> astrapterocarpan (atypical) 2 1 COC1=C(OC)C2=C([C@@H]3COC4=C(C=CC(O)=C4)[C@@H]3O2)C=C1 -> atractyligenin (atypical) 2 1 C=C4[C@@H]3CC[C@H]2[C@]1(C)C[C@H](O)C[C@@H](C(=O)O)[C@H]1CC[C@]2(C3)[C@H]4O -> avenacin A aglycon core (atypical) 2 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H]4[C@@]5(O4)[C@@]3(C)C[C@H](O)[C@]6(C)[C@H]5C[C@@](C)(C=O)[C@@H](O)C6 -> avenacin B aglycon core (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H]4[C@@]5(O4)[C@@]3(C)C[C@H](O)[C@]6(C)[C@H]5C[C@@](C)(C=O)[C@@H](O)C6 -> b-alanyl-DNCP (atypical) 2 1 C(=O)(O)CCNc1c(C(=O)O)cc(N(=O)=O)cc1N(=O)=O -> bacopasaponin aglycon = SMILES C/C(C)=C\[C@H]6C{18}[C@](C)(O)C4C3CCC2[C@@]1(C)CC{3}[C@H](O)CC1CC[C@@]2(C)[C@]35CCC4(OC5)O6 (atypical) 2 0 -> barbatoside aglycon (atypical) 2 1 C[C@H]1[C@@H]2[C@@H](C(C(O)=O)=CO[C@H]2O)[C@H](O)[C@@H]1O -> benzylacetothiohydroximate (atypical) 2 1 O/N=C(S)/CCC1=CC=CC=C1 -> beta-sitosterol (atypical) 2 0 -> beta-zearalenol (atypical) 2 0 -> betulaheptaprenol (atypical) 2 0 -> biochanin A (atypical) 2 0 -> bonaspectin aglycon core (atypical) 2 1 C[C@@H]1[C@@H](C)[C@H](C2=CC(OC)=C(O)C(OC)=C2)O[C@@H]1C3=CC(OC)=C(OC)C(OC)=C3 -> caflanone (atypical) 2 1 COc3cc(c2cc(=O)c1c(O)cc(O)c(C/C=C(C)/C)c1o2)ccc3O -> calotropagenin (atypical) 2 1 C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H]([C@@H](C[C@]35C=O)O)O -> caralasigenin (atypical) 2 1 C[C@@H](O)[C@H]4C/C=C\3C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C -> cardamonin (atypical) 2 1 COC1=C(C(/C=C/C2=CC=CC=C2)=O)C(O)=CC(O)=C1 -> carnemycin H aglycon (atypical) 2 1 OC1=CC(O)=C(C(O)=O)C(CC/C=C/C=C/CCC)=C1 -> catalpol aglycon (atypical) 2 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)[C@@H]([C@H]3[C@@]2(O3)CO)O)[H] -> cholest-5,24-diene-1β,3β,16β,22S-tetrol (atypical) 2 1 CC(C)=CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C -> cholest-5-ene-3β,16β,22S-triol (atypical) 2 1 CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> chondrillasterol (atypical) 2 1 CC[C@@H](/C=C/[C@@H](C)[C@H]4CC[C@H]3/C2=C/C[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C)C(C)C -> chromane moiety (atypical) 2 1 OC1=C([C@H](O)C[C@@H](C)O2)C2=CC=C1 -> cimiracemoside F,G aglycon (atypical) 2 0 -> cirsimaritin (atypical) 2 1 O=C1C=C(C2=CC=C(O)C=C2)OC3=C1C(O)=C(OC)C(OC)=C3 -> cis-pentaprenol (4cis, 0trans) (atypical) 2 0 -> citral (atypical) 2 1 C/C(CO)=C/CC/C(C)=C/C(O)=O -> colleflaccinoside aglycon (atypical) 2 1 COC1=CC(C(C2=C3C(O)=C(CO)C(O)=C2C/C=C(C)\C)=O)=C(C(O)=C1C4=C(C=C5C(C6=C(C(C5=C4OC)=O)C(O)=C(CO)C(O)=C6C/C=C(C)\C)=O)O)C3=O -> colletotrichamide A aglycon (atypical) 2 1 CC[C@@H](C1C(O[C@@H](C[C@H]([C@H](C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)[C@H](CCCC[C@H](O)C)C)=O)C -> colletotrichamide B aglycon (atypical) 2 1 CCC(C1C(OC(CC(C(C(NC(C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(C/C=C/C[C@H](O)C)C)=O)C -> colletotrichamide C aglycon (atypical) 2 1 CCC(C1C(OC(CC(CC(NC(C(N1C)=O)CC2=CC=CC=C2)=O)O)C(CCCC[C@H](O)C)C)=O)C -> colletotrichamide D aglycon (atypical) 2 1 CC(C[C@H]1C(O[C@@H](C[C@H](C(C(N[C@@H](C(N1C)=O)CC2=CC=CC=C2)=O)C)O)C(CCCC[C@H](O)C)C)=O)C -> colletotrichamide E aglycon (atypical) 2 1 C[C@@H](O)CCCCC(C)[C@@H]1CC(O)C(C)C(NC(CC2=CC=CC=C2)C(N(C)[C@@H](C(C)C)C(O1)=O)=O)=O -> coniferyl aldehyde (atypical) 2 0 -> corotoxigenin (atypical) 2 1 C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H](CC[C@]35C=O)O -> corynomycolic acid (atypical) 2 1 CCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)O -> coumestrol (atypical) 2 1 O=C1C2=C(C(C=CC(O)=C3)=C3O1)OC4=C2C=CC(O)=C4 -> cucurbit-5-en-3β,22S,23R,24R,25-pentol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@@]2([H])[C@]3(C)CC[C@]4(C)[C@@H]([C@H](C)[C@H](O)[C@@H](O)[C@@H](O)C(C)(O)C)CC[C@](C)4[C@@]([H])3CC=C12 -> cucurbitacin I (atypical) 2 1 C[C@@]12C[C@@H](O)[C@H]([C@](C(/C=C/C(C)(O)C)=O)(O)C)[C@@]1(C)CC([C@]3(C)[C@H]2CC=C4[C@H]3C=C(O)C(C4(C)C)=O)=O -> cyclogalagenin (atypical) 2 1 C[C@](C)(O)C6CC[C@@](C)(C4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C)O6 -> C[C@]3(C{16}CO)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C)C3 (atypical) 2 0 -> dammar-25-en-3β,12β,20S,24S-tetrol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CC[C@H](O)C(C)=C)CC[C@](C)4[C@@](C)3CCC12 -> dammaran-3β,12β,20S,24,25-pentol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CCC(O)C(C)(O)C)CC[C@](C)4[C@@](C)3CCC12 -> deacetyl 16-dehydropregnenolone (atypical) 2 0 -> deacetylasperulosidic acid aglycone (atypical) 2 1 O=C(O)/C1=C/O[C@@H](O)C2/C(CO)=C\[C@H](O)C12 -> deacetylipecoside aglycon (atypical) 2 1 O=C(OC)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]2C3=CC(O)=C(O)C=C3CCN2 -> deacetylnomilin (atypical) 2 1 CC4(C)OC(=O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@](C)([C@@H](O)c1ccoc1)[C@@]2(O[C@@H]2C(=O)O)[C@]3(C)C(=O)C[C@@H]45 -> decaprenol (atypical) 2 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO -> decarboxyhydroxycitrinone (atypical) 2 1 CC1=C(O)C=C(O)C2=C1C(C)=C(CO)OC2=O -> dehydrodiconiferyl alcohol (atypical) 2 1 COC1=CC(/C=C/CO)=CC2=C1OC(C3=CC(OC)=C(O)C=C3)C2CO -> dehydroepiandrosterone (atypical) 2 0 -> demethylalangiside aglycon (atypical) 2 1 OC1=C(O)C=C2[C@H]3C[C@H]4[C@@H](C=C)[C@H](O)OC=C4C(N3CCC2=C1)=O -> dendranthemoside B aglycon (atypical) 2 1 C[C@@H]1C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=O -> dermocybin (atypical) 2 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C(O)=C3O)C2=O)=O)C(O)=C1 -> di(2-hydroxyethyl)amine (atypical) 2 1 OCCNCCO -> dictamnoside A aglycone (atypical) 2 1 C[C@@]12CC[C@H](O)[C@]3(CO2)[C@@H]1[C@H](O)[C@H](C(C)(O)C)CC3 -> dictamnoside B aglycone (atypical) 2 1 CC([C@@H]1CC[C@]2(CO)[C@@H](O)CCC([C@H]2[C@@H]1O)=C)(O)C -> dihydroconiferyl alcohol (atypical) 2 0 -> dihydroferulic acid (atypical) 2 1 COc1cc(CCC(=O)O)ccc1O -> dihydrosarcostin (atypical) 2 1 C[C@H](O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](O)C[C@H]3[C@@]2(O)CCC4[C@]3(C)CC[C@H](O)C4 -> dioxolane derivative (atypical) 2 2 OC(CO)C1OC(CO)CO1 ; OCC(O)C1OC(CO)CO1 -> diplazioside VII aglycon (atypical) 2 1 C[C@]12CC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]46CC[C@@H]5[C@](C)(CO)OC6=O -> diplopimarane (atypical) 2 1 CC1(C)CCCC2=C1C(O)=C(O)C3=C2CC[C@](C)(C=C)[C@@H]3O -> djalonensone (atypical) 2 1 COC1=CC(OC(C2=C3C=C(O)C=C2O)=O)=C3C(C)=C1 -> dongtingnoid A aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@](O)(CO)C1=C\[C@@]2(C)CC3 -> dongtingnoid B aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@](O)(CO)C1=C\[C@@]2(C)CC3 -> dongtingnoid C aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)/C1=C(C(=O)CC1)\[C@H](O)[C@@]2(C)CC3 -> dongtingnoid D aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]1CC/C(CO)=C1/[C@H](O)[C@@]2(C)CC3 -> dongtingnoid E aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1C/C=C(CO)\C1=C\[C@@]2(C)CC3 -> dT(6-4)T (atypical) 2 1 Cc1cn3c(=O)nc1[C@@H]2N(C(=O)NC(=O)[C@]2(C)O)[C@H]5C[C@H](OP(=O)(O)OC[C@H]4O[C@@H]3C[C@@H]4O)[C@@H](CO)O5 -> dumortierigenin (atypical) 2 1 C[C@]12CC[C@H](O)C(C)(C)C1CC[C@]3(C)C2CC=C4[C@@]3(C)[C@H]5C[C@]6(C(O5)=O)[C@H]4CC(C)(C)C[C@@H]6O -> echioidinin (atypical) 2 1 COC1=CC(O)=C2C(OC(C3=CC=CC=C3O)=CC2=O)=C1 -> elaeicolaside A aglycon (atypical) 2 1 C[C@@]12[C@](C[C@H](O)C3=C[C@@](C)(CCO)CC[C@@]32[H])([H])[C@](C)(OO)CCC1 -> elenolic acid derivative (atypical) 2 1 O[C@H]1/C([C@H](CC(OC)=O)C(C(O)=O)=CO1)=C/CO -> emodinanthrone (atypical) 2 1 Cc3cc(O)c2C(=O)c1c(O)cc(O)cc1Cc2c3 -> enoxolone (atypical) 2 2 O[C@H]1CC[C@@]2(C)C(CC[C@]([C@@](CC[C@]3(C)[C@@]4([H])C[C@](C(O)=O)(C)CC3)(C)C4=C5)(C)C2C5=O)C1(C)C ; CC1([C@]2([H])CC[C@@]3([C@]([C@]2(CC[C@@H]1O)C)([H])C(C=C4[C@@H]5C[C@@](C(O)=O)(CC[C@@]5(CC[C@]43C)C)C)=O)C)C -> epi-holacurtine aglycon (atypical) 2 1 CC(=O)[C@@H]3CC[C@]4(O)[C@@H]2CC[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C -> epi-vogeloside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@H](OC)O1 -> epicoccamide D aglycon (atypical) 2 1 CC1C(/C(C(N1C)=O)=C(O)\C(CCCCCCCCCCCCCCCCO)C)=O -> ergostane dimer (atypical) 2 1 O=C1CCC[C@@]2([C@]34CCCC([C@]3(C)[C@@H](CC[C@@]5(C)[C@H]6CC[C@@H]5[C@@H](C7CC(C)(O)C(O)(C)C(O)O7)C)[C@H]6[C@H]8[C@@H]4O)=O)[C@@]1(C)[C@@H](CC[C@@]9(C)[C@H]%10CC[C@@H]9[C@H](C)C%11OC(O)C(O)(C)C(C)(O)C%11)[C@H]%10[C@H]8[C@@H]2O -> erinacine Q aglycon (atypical) 2 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> etoposide (atypical) 2 0 -> eupteleogenin (atypical) 2 1 C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2[C@H]4[C@H](O4)[C@@]56[C@]3(CC[C@@]7([C@H]5CC(=C)CC7)C(=O)O6)C)C)(C)C)O -> eustomorusside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H]([C@@H]3OC3)[C@]2(O)CCO1 -> exophilin A1 (atypical) 2 1 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O -> fagomine (atypical) 2 1 OC[C@@H]1[C@@H](O)[C@H](O)CCN1 -> fraxinol (atypical) 2 1 O=C1OC2=C(C(OC)=C(O)C(OC)=C2)C=C1 -> furost-5-en-3β,14α,22R,26-tetrol (atypical) 2 1 C[C@H]1[C@@H]2[C@H](C[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@@]1(CCC(C)[CH2]O)O -> furost-5-en-3β,14α,22S,26-tetrol (atypical) 2 1 C[C@H]1[C@@H]2[C@H](C[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]1(CCC(C)[CH2]O)O -> furost-5-ene-3β,22,26-triol (atypical) 2 1 C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CCC(C)[CH2]O)O -> fusicoccin H aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)CC3 -> fusicoccin Q aglycon (atypical) 2 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> gagaminin (atypical) 2 1 O=C(O[C@@H]1C[C@]2(C)[C@@]3(C)CC[C@H](O)CC3=CC[C@@]2(O)[C@]4(O)[C@@]1(C)[C@@]([C@H](C)OC(C5=CN=CC=C5)C)(O)CC4)/C=C/C6=CC=CC=C6 -> galactomannan (atypical) 2 0 -> galiridoside aglycon (atypical) 2 2 C[C@]12O[C@H]1C[C@]1(O)C=CO[C@@H](O)[C@@H]12 ; C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O)[C@@H]21 -> ganoderic acid C2 (atypical) 2 1 O=C(C[C@H](C)C(O)=O)[C@@H](C)[C@@]1([H])C[C@H](O)[C@@]([C@]1(C)CC2=O)(C)C3=C2[C@]4(C)[C@](C[C@@H]3O)([H])C(C)(C)[C@@H](O)CC4 -> ganosinoside A aglycon (atypical) 2 1 C/C(C)=C\CCC(C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)[C@](C)(C)C3CC4 -> gardoside aglycon (atypical) 2 1 O=C(O)C1=CO[C@H](O)[C@@H]2[C@H]1C[C@H](O)C2=C -> geranylnerol (atypical) 2 0 -> gingkotoxin (atypical) 2 1 CC1=NC=C(CO)C(COC)=C1O -> ginsenoside Rh2(S) aglycon (atypical) 2 1 C/C(C)=C/CC[C@](C)(O)C1CC[C@@]4(C)C1[C@@H](O)CC3[C@]2(C)CC[C@@H](O)[C@](C)(C)C2CC[C@@]34C -> glabrolide (atypical) 2 1 CC(C)([C@](CC[C@@]([C@@]1(CC[C@]2([C@H](O3)C[C@](C3=O)(C[C@]2(C1=C4)[H])C)C)C)5C)6[H])[C@@H](O)CC[C@]6(C)[C@@]5([H])C4=O -> gliocladinin C aglycon (atypical) 2 1 OC1=CC=C(C2=CC(O)=C(C(O)=C2O)C3=CC=C(O)C=C3)C=C1 -> glochidionolactone C,D aglycon (atypical) 2 1 O=C1C=C2CC[C@H](O)C[C@@H]2O1 -> glochidionolactone E,F aglycon (atypical) 2 1 O=C1C[C@H]2CC[C@H](O)C[C@H]2O1 -> glycan chain (ID 22503) (atypical) 2 0 -> glyscavin A aglycon (atypical) 2 1 OC1=CC=C(O)C(/C=C/C=C/C)=C1CO -> glyscavin B aglycon (atypical) 2 1 OC1=CC=C(O)C(/C=C/CCC)=C1CO -> glyscavin C (atypical) 2 1 OC1=CC=C(O)C(CCCCC)=C1CO -> gonocaryoside E core aglycon (atypical) 2 1 C[C@@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O -> gotjawaside aglycon (atypical) 2 1 O=C1O[C@H](C([C@@H](C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O -> guaiacylglycerol (atypical) 2 1 OC(C1=CC=C(O)C(OC)=C1)C(O)CO -> H, sugar residue or OS unit (atypical) 2 0 -> hederagenin (atypical) 2 1 CC1(C)CC[C@]2(C(O)=O)CC[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)(CO)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])C1 -> hederatriol (atypical) 2 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> hellebrigenin (atypical) 2 1 O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC[C@]4(O)[C@@H]3CC[C@]2(O)C1 -> heptaprenol (4cis, 2trans) (atypical) 2 0 -> herbacetin (atypical) 2 1 O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12 -> hesperetin dihydrochalcone (atypical) 2 1 COc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1O -> hexadec-7E-enoic acid (atypical) 2 1 CCCCCCCC/C=C/CCCCCC(=O)O -> hexadecenol (atypical) 2 1 CCCCCCCCCCCCCC/C=C/O -> holacurtine aglycon (atypical) 2 1 CC(=O)[C@H]3CC[C@]4(O)[C@@H]2CC[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@]34C -> holocalin (atypical) 2 0 -> hongguanggenin (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)C[C@@H]2O)[C@H]3C)C[C@@]4([H])[C@]5([H])C[C@H](O)[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> honokiol (atypical) 2 1 C=CCC1=CC(C2=CC=C(C(CC=C)=C2)O)=C(O)C=C1 -> hydroquinone TIIA (atypical) 2 1 CC1=COC2=C1C(O)=C(O)C3=C2C=CC4=C3CCCC4(C)C -> hydroxyphthioceranic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCC([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O)O -> hydroxyphthioceranoic acid (atypical) 2 1 CCCCCCCCCCCCCCCC(O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O -> hypoxyloside G aglycon (atypical) 2 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)([C@H](O)CO)C3 -> hyrcanoside aglycon (atypical) 2 1 C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CCC2C5=CC(OC5)=O -> icariside B1 aglycone (atypical) 2 1 CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O -> icariside B2 aglycon (atypical) 2 1 O[C@@H]1C[C@@]2(C)O[C@@]2(/C=C/C(C)=O)C(C)(C)C1 -> indigotide A aglycon (atypical) 2 1 C/C=C/C=C/C1=CC2=C(CO1)C(O)=C(O)C(O)=C2 -> indole-3-acetate (atypical) 2 0 -> indole-3-carbaldehyde (atypical) 2 1 O=Cc1c[nH]c2ccccc12 -> indole-3-carboxylic acid (atypical) 2 1 O=C(O)C1=CNC2=CC=CC=C21 -> indole-3-propionate (atypical) 2 0 -> indole-3-pyruvic acid (atypical) 2 1 C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O -> iridoid glycoside (atypical) 2 2 OC(C1=CO[C@@H](O)C2[C@@H]1[C@H](O)C[C@]2(C)O)=O ; OC(C1=CO[C@@H](O)C2[C@@H]1[C@H](O)[C@H](O)[C@]2(C)O)=O -> iriflophenone (atypical) 2 1 OC1=CC=C(C(C2=C(O)C=C(O)C=C2O)=O)C=C1 -> irilone (atypical) 2 0 -> isobutanol (atypical) 2 1 CC(C)CO -> isocoumarin moiety (atypical) 2 1 OC1=C2C(C=C(C)OC2=O)=CC(O)=C1 -> isoferulic acid (atypical) 2 0 -> isomacedonic acid (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O)=O)[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> isonuatigenin (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@@](C)(O)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> isopatriscabrol (atypical) 2 1 C[C@H]1[C@H]2C[C@H](O)[C@@](C)(O)[C@H]2COC1=O -> isopentenyladenine (atypical) 2 0 -> isoxanthohumol (atypical) 2 1 C/C(C)=C\CC1=C2C(C(CC(C3=CC=C(O)C=C3)O2)=O)=C(OC)C=C1O -> jatropham (atypical) 2 1 O=C1N[C@H](O)C=C1C -> joazeiroside A,B aglycon (atypical) 2 1 CC(C(C[C@@H]1[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)[C@@H](O)[C@]2(O)O1)=C)C -> judaicin (atypical) 2 1 OC1=CC2=C(C=C1)C=C(C3=CC4=C(OCO4)C=C3OC)CO2 -> jujubogenin20 (atypical) 2 0 -> julibrogenin C (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](C)(C(O)=O)[C@@H]6C[C@@](C(O6)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> katacine (atypical) 2 1 OC1=CC2=C([C@H](C3=C(O)C=C(O)C([C@H](C4=C(O)C=C(O)C(C[C@H]5O)=C4O[C@@H]5C6=CC(O)=C(O)C(O)=C6)[C@H]7O)=C3O[C@@H]7C8=CC(O)=C(O)C(O)=C8)[C@@H](O)[C@@H](C9=CC(O)=C(O)C(O)=C9)O2)C(O)=C1 -> kijolanitol (atypical) 2 1 O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O -> kinetin (atypical) 2 1 C1(CNC2=C3C(N=CN3)=NC=N2)=CC=CO1 -> kinoin A (atypical) 2 1 C[C@@]1(C2)[C@@H]([C@](O)(C)[C@@H](O)/C=C/C(O)(C)C)[C@H](O)C[C@@]1(C)[C@]3([H])CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]3([H])C2=O -> kolokoside A aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)CC([C@@]([C@H](C)C(C)C)(C)[C@@]4([H])C(O)=O)=O)([H])C1(C)C -> kolokoside B aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@@]([C@@H](C(C)C)CC5=O)(C)[C@]45[H])([H])C1(C)C -> kolokoside C aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@](C)([C@@H](C(C)C)CC(O5)=O)[C@]45[H])([H])C1(C)C -> kolokoside D aglycon (atypical) 2 1 O[C@H]1[C@H](O)C[C@@]2(C)[C@](CC[C@@]3([H])C2=CC[C@]4(C)[C@]3(C)C[C@@H](O)[C@](C)([C@@H](C(C)C)COC5=O)[C@]45[H])([H])C1(C)C -> l-borneol (atypical) 2 1 CC1(C2(CCC1C[C@H]2O)C)C -> L-erythro-biopterin (atypical) 2 1 C[C@H](O)[C@H](O)c2cnc1nc(N)[nH]c(=O)c1n2 -> labdane-type diterpene 1 (atypical) 2 1 C[C@]12[C@H](CC=C(C)[C@H]2CC/C(C)=C/CO)C(C)(C)[C@H](O)[C@@H](O)C1 -> laetiposide E aglycon (atypical) 2 1 CC(C(CC[C@@H](C(O)=O)[C@H]1CC[C@]2(C)[C@]1(C)CCC3=C2[C@H](O)C[C@@H]4[C@]3(C)CC[C@H](O)C4(C)C)=C)C -> lamiridoside aglycon (atypical) 2 1 O[C@H]1[C@H]2[C@@H](C(C(O)=O)=CO1)[C@H](O)[C@H](O)[C@@]2(O)C -> Lewis (x/y) antigen-O-antigen (atypical) 2 0 -> Lewis (y) antigen-O-antigen (atypical) 2 0 -> ligustaloside aglycon (atypical) 2 0 -> ligustroside aglycon (atypical) 2 1 C/C=C/1[C@H](O)O/C=C(C(=O)OC)\C1CC(=O)OCCc2ccc(O)cc2 -> linalool (atypical) 2 2 C=CC(C)(O)CC/C=C(C)/C ; C/C(C)=C\CCC(C)(O)C=C -> lipid-linked oligosaccharide (atypical) 2 0 -> lisianthioside aglycon (atypical) 2 1 C=C[C@@H]1[C@@H]2CCOC(C3=CO[C@@H](O)[C@H](C=C)[C@@H]3CCOC(C2=CO[C@H]1O)=O)=O -> litocholic acid (atypical) 2 1 C[C@H](CCC(=O)O)[C@H]3CC[C@H]4[C@@H]2CC[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]2CC[C@]34C -> lupa-12,20(29)-dien-3,28-diol (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])[C@H](C(C)=C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> maackiain (atypical) 2 1 OC(C=C1)=CC2=C1[C@H](OC3=CC4=C(OCO4)C=C53)[C@H]5CO2 -> machaerinic acid γ-lactone (atypical) 2 1 C[C@]12CC[C@@H](C(C)([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]56[C@H]4CC(C)([C@H](C6)OC5=O)C)C)C)C)O -> maclurin (atypical) 2 1 OC1=C(O)C=C(C(C2=C(O)C=C(O)C=C2O)=O)C=C1 -> macrosporin (atypical) 2 1 CC1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)OC -> maesopsin (atypical) 2 1 O=C2c1c(O)cc(O)cc1OC2(O)Cc3ccc(O)cc3 -> malsteroside A, B aglycon (atypical) 2 1 C/C([C@H]1CCC2C3=C(C(C)=C4CC(CCC4=C3)O)CC[C@]12C)=C\C(O)C(C)C(C)C -> malvidin-4-vinylcatechol (atypical) 2 1 COC1=CC(C(OC2=CC(C=C3OC(C4=CC=C(O)C(O)=C4)=CC5=C32)=O)=C5O)=CC(OC)=C1O -> mayoside aglycone (atypical) 2 1 Cc1cc(O)c2c(c1)[C@@H](O)c1cc(O)cc(O)c1C2=O -> melittoside (atypical) 2 0 -> methyl (R)-2-hydroxypropanoate (atypical) 2 1 C[C@@H](C(OC)=O)O -> methylazoxymethanol (atypical) 2 1 OC/[N+]([O-])=N/C -> methylophiopogonone A (atypical) 2 0 -> moracin M (atypical) 2 1 OC1=CC=C2C=C(OC2=C1)C3=CC(O)=CC(O)=C3 -> morphine (atypical) 2 1 CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 -> morusin (atypical) 2 1 C/C(C)=C\CC1=C(OC2=C(C1=O)C(O)=CC3=C2C=CC(C)(O3)C)C4=C(O)C=C(O)C=C4 -> mycol-11E-enic acid (atypical) 2 1 CCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)O -> mycolate derivative (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCC -> mycolate derivative B (atypical) 2 2 CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)O ; CCCCCCCCCCCCCCCCCC/C=CCCCCCCCC/C=CCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(=O)O -> mycophenolic acid (atypical) 2 1 COC1=C(C(CO2)=C(C(O)=C1C/C=C(C(CC(O)=O)O)\C)C2=O)C -> mycosporine (atypical) 2 1 CO/C1=C(O)/CC(O)(CO)CC1=O -> myrothecoside aglycon (atypical) 2 1 [H][C@]12/C=C\[C@@H](C)[C@@H](/C=C/[C@H](O)C[C@@H](O)CC(N)=O)[C@@]1([H])[C@@H](C)C[C@H](C)C2 -> myxol (atypical) 2 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)\CC(O)CC1(C)C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)O -> N-(2-bromo-4-(trifluoromethyl)phenyl)hydroxylamine (atypical) 2 1 BrC1=CC(C(F)(F)F)=CC=C1NO -> N-(4-aminobutyl)-2,3-dihydroxypropanamide (atypical) 2 1 OC(CO)C(NCCCCN)=O -> N-methyl-L-proline (atypical) 2 1 CN1CCC[C@H]1C(=O)O -> N6-isopent-2-enyladenine (9-protonated) (atypical) 2 1 C/C(C)=C/CNC1=C2C([NH+]=CN2)=NC=N1 -> naphtalene-1,6-diol (atypical) 2 1 Oc2ccc1c(O)cccc1c2 -> naphthalen-1,8-diol (atypical) 2 1 Oc1cccc2cccc(O)c12 -> naphthaleneacetate (atypical) 2 0 -> narciclasine (atypical) 2 1 O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3 -> naringenin chalcone (atypical) 2 1 O=C(/C=C/C1=CC=C(O)C=C1)C2=C(O)C=C(O)C=C2O -> NBD-ceramide (6-{[(N-7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]caproyl}sphingosine) (atypical) 2 0 -> nepetin (atypical) 2 1 COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O -> norlichexanthone (atypical) 2 1 CC1=CC(O)=CC(OC2=C3C(O)=CC(O)=C2)=C1C3=O -> noroleanolic acid (atypical) 2 1 C[C@@]5(C)CC[C@]4(C(=O)O)CCC1/C(=C\CC2[C@@]1(C)CCC3[C@@](C)(C)[C@@H](O)CC[C@]23C)C4C5 -> notoginsenic acid (atypical) 2 1 O=C(O)CC/C=C/C=C/CCCO -> novobiocin (atypical) 2 0 -> O-antigen (ID 3580) (atypical) 2 0 -> O-polysaccharide (ID 22025) (atypical) 2 0 -> O-side chain antigen (ID 332) (atypical) 2 0 -> obacunone (atypical) 2 1 CC4(C)OC(=O)/C=C\[C@]5(C)[C@H]3CC[C@@](C)([C@@H](O)c1ccoc1)[C@]2(O[C@H]2C(=O)O)[C@]3(C)C(=O)CC45 -> olean-11,13(18)-dien-3β-ol-30-oic acid (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-2β,3β-diol-28-oic acid (atypical) 2 1 CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2C1(C)C[C@H](O)[C@H](O)[C@](C)(C)[C@H]1CC[C@]23C)[C@@H]4C5 -> olean-12-en-3β,21α,24-triol-29-oic acid (atypical) 2 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,23-diol-22-one (atypical) 2 1 C[C@](CO)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])CC=C3[C@]2([H])CC(C)(C)CC1=O -> olean-9,12-dien-3β,21α,29-triol (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O))[C@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-9,12-dien-3β,21β,29-triol (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O))[C@@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-9,12-dien-3β,21β-diol-29-oic acid (atypical) 2 1 CC1(C)[C@@H](O)CCC2(C)C3=CC=C4[C@]5([H])C[C@](C)(C(O)=O)[C@@H](O)C[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> oligoporin A aglycon (atypical) 2 1 C/C(=C/CC[C@@H](C)[C@H]3CC[C@@]4(C)/C/2=C/C[C@H]1C(C)(C)C(=O)CC[C@]1(C)C2=C\[C@@H](O)[C@]34C)C(=O)O -> oligoporin B aglycon (atypical) 2 1 C/C(=C/CC[C@@H](C)[C@H]3CC[C@@]4(C)/C/2=C/C[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)C2=C\[C@@H](O)[C@]34C)C(=O)O -> oligoporin C aglycon (atypical) 2 1 C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)/C4=C(C[C@@H](O)[C@]12C)/[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC4=O)C(=O)O -> olomoucine (atypical) 2 0 -> oroxylin A (atypical) 2 1 COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O -> orthosporin (atypical) 2 1 C[C@@H](CC1=CC2=C(C(O1)=O)C(O)=CC(O)=C2)O -> p-anisyl alcohol (atypical) 2 1 COc1ccc(CO)cc1 -> p-azidobenzoic acid (atypical) 2 1 C1=CC(=CC=C1C(=O)O)N=[N+]=[N-] -> p-coumaryl aldehyde (atypical) 2 0 -> pantoyllactone (atypical) 2 0 -> penstemoside aglycon (atypical) 2 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(O)[C@]12O -> pentaprenol (2cis, 2trans) (atypical) 2 0 -> pentologenin (atypical) 2 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> phenolic (atypical) 2 2 OC1=CC=C(O)C=C1C[C@@H](O)C(O)(C)C ; OC1=CC=C(O)C=C1C[C@@H](O)C(O)(C)C -> phenylacetohydroximate (atypical) 2 0 -> phenylpropanothiohydroximate (atypical) 2 0 -> phenylpropanoxyhydroximate (atypical) 2 0 -> phialotide E aglycon (atypical) 2 1 OC(C(CC)C)C(C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/[C@@H](O)[C@@H](C)/C=C(C)/C(O)C(C(O)=O)C -> phlomoside A aglycone (atypical) 2 1 COC(=O)C1=COC(O)C2[C@H](C)[C@@H](O)CC12O -> phyllanthurinolactone aglycon (atypical) 2 2 O=C1C=C2C=C[C@@H](O)C[C@H]2O1 ; O=C1C=C2C=C[C@@H](O)C[C@H]2O1 -> phyllanthusol aglycon core (atypical) 2 1 C[C@H]1CO[C@@]2([C@H](O)[C@@]3(O)[C@@H](O)C[C@H](C(O)=O)C[C@H]3O2)C[C@H]1O -> phytolaccagenin (atypical) 2 1 C[C@@]1(CC[C@]2(C(O)=O)CC[C@]3(C([C@@H]2C1)=CC[C@@H]4[C@]5(C[C@H]([C@H]([C@]([C@@H]5CC[C@@]34C)(O)C)O)O)C)C)C(OC)=O -> picloram (atypical) 2 0 -> pierisformoside D-E aglycon (atypical) 2 1 O[C@@H](C1)C(C)(C)C([C@@](C[C@]2(C[C@]3(O)C)[C@H]4CC[C@@H]3C2)(O)[C@H]1C4=C)=O -> pierisformoside F aglycon (atypical) 2 1 O[C@@H](C1)C(C)(C)C([C@H](C[C@]2(C[C@]3(O)C)[C@H]4CC[C@@H]3C2)[C@H]1C4=C)=O -> polycavernoside B aglycon (atypical) 2 1 C[C@@H]1C[C@@H]2C(C)(C)[C@@H](/C=C/C=C/C(C)C)OC(C[C@H]3[C@H](C)[C@@H](O)C[C@@H](CC([C@]1(O)O2)=O)O3)=O -> polypeptide (atypical) 2 0 -> polyteichoate (ID 30451) (atypical) 2 0 -> pratensein (atypical) 2 0 -> pregn-5-en-3β,14β-diol-20-one (atypical) 2 1 CC([C@H]1CC[C@]2(O)[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> pregn-5-en-3β,16β,20R-triol (atypical) 2 1 C[C@@H](O)[C@H]1[C@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> pregnan-3β,14β,15β,16α-tetrol-4-one (atypical) 2 1 CC(=O)[C@H]3[C@H](O)[C@@H](O)[C@]4(O)C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C -> pregnenolene (atypical) 2 0 -> propane-1,3-diol (atypical) 2 1 OCCCO -> protobioside aglycon (atypical) 2 1 C[C@@H](CO)CC[C@@]5(O)OC4CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C -> protopanaxatriol (atypical) 2 1 O[C@H]1[C@@]([C@](C(CC/C=C(C)\C)(C)O)([H])CC2)([H])[C@]2(C)[C@@](C3)(C)[C@@](C1)([H])[C@](CC4)(C)[C@@](C(C)(C)[C@H]4O)([H])[C@H]3O -> questin (atypical) 2 1 COC1=CC(O)=CC(C(C2=C3C(O)=CC(C)=C2)=O)=C1C3=O -> R-(-)-mellein (atypical) 2 1 C[C@@H]1CC2=CC=CC(O)=C2C(O1)=O -> R-3-hydroxyundecanoic acid (atypical) 2 1 CCCCCCCC[C@H](O)CC(=O)O -> resorcinoside A aglycon (atypical) 2 1 CC[C@@H]([C@@H](CCCCCCC/C=C/C=C/CCC1=CC(O)=CC(O)=C1)O)C -> rhamnocitrin (atypical) 2 1 O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)=C1O -> rifampin (atypical) 2 1 CO[C@H]1/C=C/O[C@@]5(C)Oc4c(C)c(O)c3c(O)c(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(/C=N\N2CCN(C)CC2)c(O)c3c4C5=O -> rotundiogenin A (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> rotundioic acid (atypical) 2 1 C[C@@H]1CC[C@@]2(CC[C@@]3(C([C@@H]2[C@@]1(O)C)=CC[C@@H]4[C@]5(CC[C@@H]([C@@](C(O)=O)([C@@H]5CC[C@]43C)C)O)C)C)C(O)=O -> rubiadin (atypical) 2 1 CC1=C(O)C=C2C(C(C3=CC=CC=C3C2=O)=O)=C1O -> sandaracopimara-8(14),15-diene-3β,7α,19-triol (atypical) 2 1 C[C@@]1(CCC(C2=C1)[C@@](C)(CCC([C@@]3(CO)C)O)C3C[C@H]2O)C=C -> sandrosaponin II,VII aglycon (atypical) 2 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@H](O)[C@]6(CO5)[C@H]4C[C@](C)(CO)CC6)[C@@]1(CO)C -> sarcogenin (atypical) 2 1 CC([C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])[C@@H](O)[C@@H](O)[C@]12C)=O -> sarmentogenin (atypical) 2 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](O)C[C@@]4(C)[C@]3(O)CC[C@@H]4C5=CC(OC5)=O -> schidigerasaponin F aglycon (atypical) 2 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(C)(C)CO3)C[C@@H]4[C@]2(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)C[C@H](O)[C@H](O)C6 -> scillarenin A (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C5=COC(C=C5)=O)CC[C@]4(O)[C@@H]3CCC2=C1 -> secoisolariciresinol (atypical) 2 1 OC[C@@H]([C@H](CO)CC1=CC=C(O)C(OC)=C1)CC2=CC(OC)=C(O)C=C2 -> secologanin aglycon diacetal (atypical) 2 1 O=C(C1=CO[C@@H](O)[C@H](C=C)[C@@H]1CC(O)O)OC -> secologanoside aglycon (atypical) 2 1 C=C[C@@H]1[C@H](CC(O)=O)C(C(O)=O)=CO[C@H]1O -> securigenin (atypical) 2 1 O[C@H]1CC[C@]2(C=O)[C@@H]3[C@H]([C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C[C@H]3O)CC[C@@H]2C1 -> serotonin (atypical) 2 0 -> sesquiterpene 1 (atypical) 2 1 CC1=C(O)C=C2[C@](C)(O)[C@@H](O)C[C@@H](C(C)C)C2=C1 -> sexangularetin (atypical) 2 1 C1=C(O)C=CC(C2=C(O)C(C3=C(C(OC)=C(O)C=C3O)O2)=O)=C1 -> shanzhiside aglycon11 (atypical) 2 0 -> siaresinolic acid (atypical) 2 1 C[C@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4[C@@H]5O -> sinapyl alcohol (atypical) 2 0 -> sinapyl aldehyde (atypical) 2 0 -> < untitled 21 > (atypical) 2 1 C/C(CCO)=C/C(N(O)CCC[C@@H]1NC([C@H](CCCN(O)C(C[C@](C)(O)CCO)=O)NC1=O)=O)=O -> < untitled 22 > (atypical) 2 1 C/C=C(NC(=S)CC(NC(C)=O)C(=O)O)/C(=O)O -> < untitled 23 > (atypical) 2 1 CC(CC(C(O)=C1C([C@@H]2C[C@@H](O)CN2C1=O)=O)C)CCCCCCCCCC=CCC(O)CCCC(O)CCCCCO -> < untitled 24 > (atypical) 2 1 CC(O)(CC(=O)O)Cc3ccc2c(=O)c1c(O)cccc1c(=O)c2c3O -> < untitled 25 > (atypical) 2 1 CC2(O)CC(=O)[C@]1(O)c4c(/C=C\[C@]1(O)C2)c(=O)c3c(O)cccc3c4=O -> < untitled 26 > (atypical) 2 1 CCC(CC(/C=C([C@H]([C@H](/C=C([C@H]([C@H](/C=C([C@H]([C@H](/C=C(C(O)=O)\C)C)O)\C)C)O)\C)C)O)\C)C)C -> < untitled 27 > (atypical) 2 1 CCC4(O)CC(O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2cc3C4C(=O)O -> < untitled 28 > (atypical) 2 1 CN[C@H](CC(C)C)C(=O)N[C@H]7C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1c3cc2ccc3O)[C@H](O)c4ccc(cc4)Oc8cc5cc(Oc6ccc(cc6Cl)[C@H]7O)c8O -> < untitled 29 > (atypical) 2 1 C[C@@H]1C[C@H]([C@H](O)C(C)(C)O)OC2(O)[C@H]1[C@@]3(C)CC[C@@]45C[C@@]46CC[C@H](O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)[C@H]2O -> < untitled 30 > (atypical) 2 1 C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]1CC([C@H](C2)O)(C)C)C -> < untitled 31 > (atypical) 2 1 C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C -> < untitled 32 > (atypical) 2 1 C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> < untitled 33 > (atypical) 2 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> < untitled 34 > (atypical) 2 1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 -> < untitled 35 > (atypical) 2 1 N#CCc3ccc2/C=C\1/C=C\[C@H](O)[C@]1(O)c2c3Cl -> < untitled 36 > (atypical) 2 1 NC(CC(O)c1ccccn1)C(=O)O -> < untitled 37 > (atypical) 2 1 O=C(CCC(NCCCO)=O)NC1=CC=CC=C1C(OC)=O -> < untitled 38 > (atypical) 2 1 O=C(O)C1NC3CC(O)CC2(OC(=O)NC12)C3O -> < untitled 39 > (atypical) 2 1 O[C@@H]([C@@H](C1=CC(O)=C(O)C(O)=C1)O2)CC3=C2C=C(O)C=C3O -> < untitled 40 > (atypical) 2 1 OC1=CC=C(O)C(OC)=C1 -> < untitled 41 > (atypical) 2 1 OC1=CC=C(C2=CC(C3=CC(O)=C(O)C=C3O2)=O)C=C1 -> < untitled 42 > (atypical) 2 1 OC1=CC2=C(C3=C(O)C(C4=CC=C(O)C(O)=C4)=[O+]2)C(OC(C)=C3)=C1 -> < untitled 43 > (atypical) 2 1 OC1=CC2=C(C3=C(O)C(C4=CC(O)=C(O)C(O)=C4)=[O+]2)C(OC(C)=C3)=C1 -> solanesol (atypical) 2 0 -> solaverol A (atypical) 2 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12NC[C@H](C)C[C@@H]2O -> sominone (atypical) 2 1 C[C@]12C(C[C@@H](O)C[C@@H]2O)=CC[C@]3([H])[C@]1([H])CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@@]([H])([C@]5([H])OC(C(CO)=C(C)C5)=O)C -> sophoricoside (atypical) 2 0 -> sordarin C aglycon (atypical) 2 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3C(C(CO)C)=C4 -> sordarin E aglycon (atypical) 2 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3C5(C(C)C5)C4=O -> sphinga-4E,8E-dienine (atypical) 2 1 CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> spirosta-5,25(27)-dien-1β,2α,3β-triol (atypical) 2 1 O[C@H](C1)[C@H](O)[C@@H](O)[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@@](OCC6=C)(CC6)O5 -> spirosta-5,25(27)-diene-1β,3β,21,23S,24S-pentol (atypical) 2 1 [H][C@]1(O[C@](OCC2=C)([C@@H](O)[C@H]2O)[C@H]3CO)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> sporormielloside aglycon (atypical) 2 1 COC1=C(O)C2=C(C(C3=C(O2)C=C(C)C=C3O)=O)C(O)=C1 -> sporuloside aglycon (atypical) 2 1 CC1=C(C)C(C)=C(CCC[C@@]2(CO)C)C2=C1 -> stauntogenin (atypical) 2 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@]3([H])C2C/C=C4C([C@@](OC5)(C)OC/4=O)[C@]5([H])OC3=O -> strictosamide aglycon (atypical) 2 1 C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)C2=CO[C@H]1O -> styron (atypical) 2 1 OC/C=C/c1ccccc1 -> taraxastane-3β,16β,20β-triol (atypical) 2 1 O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(C[C@@H]([C@@]5(C4[C@@H]([C@](C)(CC5)O)C)C)O)C)C)C -> taraxastane-3β,20β,28-triol (atypical) 2 1 O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4[C@@H]([C@](C)(CC5)O)C)CO)C)C)C -> taurine (atypical) 2 1 OS(=O)(CCN)=O -> terminolic acid (atypical) 2 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> testosterol (atypical) 2 1 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(O)CC[C@]34C -> tetradecane-1,13-diol (atypical) 2 1 CC(O)CCCCCCCCCCCCO -> tetrangomycin (atypical) 2 1 C[C@]4(O)CC(=O)c2c(ccc3c(=O)c1c(O)cccc1c(=O)c23)C4 -> tetraphyllin B aglycon (atypical) 2 1 N#C[C@@]1(O)/C=C\[C@@H](O)C1 -> thalicogenin A1 (atypical) 2 1 C[C@@H]([C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)[C@]5(CO)C)C4)[C@@H]6CCC(C)(C)O6 -> thalictoside C aglycon (atypical) 2 1 O[C@H]1CC[C@]23C[C@]24CC[C@]5(C)[C@@H]([C@@H](C(O)C/C=C(CO)/C)C)CC[C@@]5(C)[C@@H]4CC[C@H]3C1(C)C -> thomandertriol (atypical) 2 1 O[C@@H]1C[C@@]2(C)[C@H](C(C)(C)[C@@H]1O)CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5 -> threo-syringoylglycerol (atypical) 2 1 O[C@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO -> thunberginol I (atypical) 2 1 OC1=C(C2=O)C(CC(C3=CC=C(O)C(OC)=C3)O2)=CC=C1 -> tibeticoside aglycone (atypical) 2 1 OC[C@H]1[C@@H](c2ccc3c(c2)OCO3)OC[C@H]1[C@@H](O)c1ccc2c(c1)OCO2 -> torosachrysone (atypical) 2 1 COc1cc(O)c2c(O)c3c(cc2c1)C[C@](C)(O)CC3=O -> trans-p-menthane-7,8-diol (atypical) 2 1 CC(C)(O)[C@@H]1CC[C@@H](CO)CC1 -> transandrosterone (atypical) 2 0 -> trichobrasilenol (atypical) 2 1 C[C@H]1CC[C@@H]2/C(CC(C)(C)C[C@@H]21)=C(CO)\C -> triclosan (atypical) 2 1 OC1=CC(Cl)=CC=C1OC2=CC=C(C=C2Cl)Cl -> trillenogenin (atypical) 2 1 C[C@H]1CO[C@@]2([C@@H](O)[C@@H]1O)[C@@H](CO)[C@H]3[C@H](C(C4=C3CC[C@H]5[C@H]4CC=C6[C@]5(C)[C@H](O)C[C@H](O)C6)=O)O2 -> triptotriterpenic acid B (atypical) 2 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> tumascone B (atypical) 2 1 CC(CO)CCC(=O)[C@@H](C)C4[C@H](O)CC3C2CC/C1=C/C(=O)CC[C@]1(C)C2CC[C@@]34C -> ugandoside aglycon7 (atypical) 2 0 -> unidentified 12-hydroxytridecenoic acid (atypical) 2 0 -> unidentified macrolide (atypical) 2 0 -> unidentified oligosaccharide (atypical) 2 0 -> unknown (atypical) 2 0 -> urdamycin A aglycon (atypical) 2 1 O=C1C2=C(C(C3=C(C=CC=C31)O)=O)C=C[C@@](O)([C@@]24O)C[C@](C)(CC4=O)O -> urdamycinone B aglycon (atypical) 2 1 O=C1C2=C(C=CC(C[C@](C3)(O)C)C2C3=O)C(C4=C(O)C=CC=C41)=O -> valoneic acid dilactone (atypical) 2 1 OC1=C(C=C(C2=C1OC(C3=C24)=O)C(OC4=C(C(O)=C3)O)=O)OC5=C(C(O)=C(C=C5C(O)=O)O)O -> vanilin (atypical) 2 0 -> vavain (atypical) 2 1 COc3cc(O)c2c(=O)c(c1cc(O)c(OC)c(OC)c1)coc2c3 -> vernoniol A2 (atypical) 2 1 C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3[C@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O -> virescenoside M aglycon (atypical) 2 1 C[C@]1(C=C)CCC([C@@](C[C@H]([C@H](O)[C@]2(C)CO)O)(C2CC3=O)C)=C3C1 -> virescenoside N aglycon (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@@H](C=C2C1)O)C -> virescenoside W aglycon (atypical) 2 1 C[C@]1(C=C)CCC2[C@@](C[C@H]([C@H](O)[C@]3(C)CO)O)(C3[C@H](C=C2C1)O)C -> virescenoside X aglycon (atypical) 2 1 C[C@@](CC1)(C=C)CC2=C1[C@]3(C)C(C[C@H]2O)[C@@](C)(CO)[C@@H](O)[C@H](O)C3 -> virescenoside Z11, Z15 aglycon (atypical) 2 1 C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@]3(C)CO -> virescenoside Z12, Z18 aglycon (atypical) 2 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]12C)C3 -> virescenoside Z13, Z17 aglycon (atypical) 2 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)[C@@H](O)[C@H](O)C[C@]12C)C3 -> virescenoside Z5 aglycon (atypical) 2 1 C[C@@]1(C(CC=C2C1CC[C@@]([C@@H](O)CCl)(C)C2)[C@@]3(C)CO)CCC3=O -> vogeloside aglycon (atypical) 2 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@@H](OC)O1 -> withaferin A (atypical) 2 1 O=C1[C@@]2(C)[C@@]([C@H]3C[C@]4([H])[C@]2([H])CC[C@@]5(C)[C@@]4([H])CC[C@]5([H])[C@@]([H])([C@]6([H])OC(C(CO)=C(C)C6)=O)C)(O3)[C@@H](O)C=C1 -> xanthohumol (atypical) 2 1 C/C(C)=C\CC1=C(O)C(C(/C=C/C2=CC=C(C=C2)O)=O)=C(OC)C=C1O -> xanthone (atypical) 2 1 O=C1C2=C(OC3=C(C(O)=CC(O)=C31)O)C=CC=C2 -> xylapapuside B aglycon (atypical) 2 1 [H][C@]/12CC[C@](C)(CCO)CC1=C\C[C@@]3(C)[C@@](C)(O)CCC[C@]23C -> zeatin (atypical) 2 0 -> α-1,6-mannan backbone (atypical) 2 0 -> α-mycolic acid (atypical) 2 1 CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)[C@@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC -> α-spinasterol (atypical) 2 1 CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C -> α-vinyl-1,2,3,4,4a,7,8,8a-octahydro-α,1,2,4a,5-pentamethyl-1-naphthalenepropanol (atypical) 2 1 C[C@]12C(C)=CCCC1[C@@](C)(CCC(C=C)(O)C)[C@H](C)C[C@@H]2O -> β-cymaronic acid δ-lactone (atypical) 2 1 O=C1C[C@H](O)[C@H](O)[C@@H](C)O1 -> Δ16-8β-hydroxydigitoxigenin (atypical) 2 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)C(C(CO5)=CC5=O)=CC[C@@]4([H])[C@]3(O)CC[C@@]([H])2C1 -> (+)-1-hydroxy-syringaresinol (atypical) 1 1 COC1=CC([C@@H]2[C@@]3(O)CO[C@H](C4=CC(OC)=C(O)C(OC)=C4)[C@@]3([H])CO2)=CC(OC)=C1O -> (+)-5,5'-dimethoxy-lariciresinol (atypical) 1 1 OC1=C(C=C(C=C1OC)[C@@H]2[C@@H](CO)[C@@H](CC3=CC(OC)=C(C(OC)=C3)O)CO2)OC -> (+)-5-methoxy-lariciresinol (atypical) 1 1 OC1=C(C=C(C=C1OC)[C@@H]2[C@@H](CO)[C@@H](CC3=CC(OC)=C(C=C3)O)CO2)OC -> (+)-8,8'-dimethoxy-secoisolariciresinol (atypical) 1 1 OC(C(OC)=C1)=C(OC)C=C1C[C@H](CO)[C@@H](CO)CC2=CC(OC)=C(O)C(OC)=C2 -> (+)-angelicoidenol (atypical) 1 1 CC1(C)[C@@]2(C)C[C@@H](O)[C@@H]1C[C@@H]2O -> (+)-cis-khellactone (atypical) 1 1 CC3(C)Oc2ccc1ccc(=O)oc1c2[C@@H](O)[C@H]3O -> (+)-α-viniferin (atypical) 1 1 OC1=CC([C@H]2[C@@H]3C4=CC=C(O)C=C4)=C5[C@H](C6=C7[C@@H](C8=C2C(O3)=CC(O)=C8)[C@H](C9=CC=C(O)C=C9)OC7=CC(O)=C6)[C@@H](C%10=CC=C(O)C=C%10)OC5=C1 -> (-)-anymol (atypical) 1 1 CC(=CCC[C@](C)(O)[C@@H]1CCC(=CC1)C)C -> (-)-dihydrocubebin (atypical) 1 1 OC[C@@H]([C@H](CO)CC1=CC2=C(OCO2)C=C1)CC(C=C3)=CC4=C3OCO4 -> (-)-epicatechin (atypical) 1 1 OC1=CC(O)=C2C[C@H]([C@H](OC2=C1)C3=CC(O)=C(O)C=C3)O -> (-)-epipinoresinol (atypical) 1 1 COC1=C(C=CC([C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(OC)=C(C=C4)O)=C1)O -> (-)-epitaxifolin (atypical) 1 1 O[C@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O -> (-)-isolariciresinol (atypical) 1 1 COC1=C(O)C=C2[C@@H](C3=CC(OC)=C(O)C=C3)[C@H](CO)[C@@H](CO)CC2=C1 -> (-)-lariciresinol (atypical) 1 1 OC1=C(OC)C=C([C@@H]2[C@@]([C@@](CO2)([H])CC3=CC(OC)=C(O)C=C3)([H])CO)C=C1 -> (-)-massoniresinol (atypical) 1 1 COC1=C(O)C=CC(C[C@@]2(O)CO[C@H](C3=CC(OC)=C(O)C=C3)[C@@]2(O)CO)=C1 -> (-)-perillic alcohol= SMILES CC([C@@H](CC1)CC=C1{7}CO)=C (atypical) 1 0 -> (-)-taxifolin (atypical) 1 1 O[C@H]1[C@@H](OC2=CC(O)=CC(O)=C2C1=O)C3=CC(O)=C(C=C3)O -> (1'R)-1'-(3-hydroxy-4-methoxyphenyl)etane-1',2'-diol (atypical) 1 1 COc1ccc([C@@H](O)CO)cc1O -> (10E,12Z)-carnemycin B aglycon (atypical) 1 1 CCC/C=C\C=C\CCC1=C(C(O)=O)C(O)=CC(O)=C1 -> (10Z,12E)-carnemycin B aglycon (atypical) 1 1 CCC/C=C/C=C\CCC1=C(C(O)=O)C(O)=CC(O)=C1 -> (13R)-tetrahydroberberrubine (atypical) 1 1 COC1=CC=C2C[C@@H]3C4=CC5=C(C=C4CCN3CC2=C1O)OCO5 -> (13S)-tetrahydroberberrubine (atypical) 1 1 COC1=CC=C2C[C@H]3C4=CC5=C(C=C4CCN3CC2=C1O)OCO5 -> (1E,4E)-5-(methylsulfinyl)-N-(sulfooxy)pent-4-enimidothioic acid (atypical) 1 1 S/C(CC/C=C/S(C)=O)=N/OS(=O)(O)=O -> (1R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-en-1-ol (atypical) 1 1 CC1=C(/C=C/[C@@H](C)O)C(C)(C)C[C@H](O)C1 -> (1R,2R,4S)-2,4-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1(O)C[C@H]2O -> (1R,2R,4S)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@H]2O -> (1R,2S,4R,5S)-2,6,7-trihydroxyfenchane (atypical) 1 1 C[C@]1(C)[C@H](O)C2(C)[C@H](O)CC1C2O -> (1R,2S,4S)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@@H]2O -> (1R,2S,4S,6R)-2,6-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)[C@@H](O)CC1(O)C[C@H]2O -> (1R,3R)-1-mercaptocyclopent-4-ene-1,3-diol (atypical) 1 1 O[C@]1(S)C=C[C@H](O)C1 -> (1R,3R)-3-hydroxy-1-carboxybutyl (atypical) 1 1 C[C@@H](O)C[C@@H](O)C(O)=O -> (1R,3S,4S,6R)-6,9-dihydroxyfenchone (atypical) 1 1 C[C@]1(CO)C(=O)C2(C)CC1C[C@H]2O -> (1R,4R,5S)-5-hydroxyfenchone (atypical) 1 1 C[C@]1(C)C(=O)C2(C)C[C@H](O)C1C2 -> (1R,4S,6R)-6-hydroxyfenchone (atypical) 1 1 C[C@]1(C)C(=O)C2(C)CC1C[C@H]2O -> (1R,6R,9R)-6,9,11-trihydroxy-4-megastigmen-3-one (atypical) 1 1 CC1=CC(C[C@](C)(CO)[C@@]1(O)/C=C/[C@H](O)C)=O -> (1R,7R,10S)-11-hydroxyguai-4-ene-3,8-dione (atypical) 1 1 C[C@H]1CC(=O)[C@@H](C(C)(C)O)CC2C(C)C(=O)CC12 -> (1R,7S)-1,7-dihydroxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (atypical) 1 1 O=C(O)/C1=C/O[C@@H](O)C2[C@@H](O)CCC12 -> (1S,2R,4R)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@H]2O -> (1S,2R,4S,5R)-2,5-dihydroxy-1,8-cieole (atypical) 1 1 CC1(C)OC2(C)C[C@@H](O)C1C[C@H]2O -> (1S,2S,4R)-2-hydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1C[C@@H]2O -> (1S,2S,4S)-2,6-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)CCC1(O)C[C@@H]2O -> (1S,2S,4S)-2,7-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(CO)CCC1C[C@@H]2O -> (1S,2S,4S,5R)-2,5-dihydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)C[C@@H](O)C1C[C@@H]2O -> (1S,3R,4R)-8,10-dihydroxyfenchone (atypical) 1 1 C[C@@]1(CO)C(=O)C2(CO)CCC1C2 -> (1S,3S)-1,3,5,8-tetrahydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (atypical) 1 1 O[C@@H]1C(C(C2=C(C(O)=C(OC)C=C2O)C3=O)=O)C3C[C@](C)(O)C1 -> (1S,3S)-1,3,8-trihydroxy-6-methoxy-3-methyl-1,2,3,4,4a,9a-hexahydroanthracene-9,10-dione (atypical) 1 1 O[C@@H]1C(C(C2=C(C=C(OC)C=C2O)C3=O)=O)C3C[C@](C)(O)C1 -> (1S,3S)-austrocortilutein (atypical) 1 1 C[C@@]1(O)C[C@H](O)C2=C(C(C3=C(C(O)=CC(OC)=C3)C2=O)=O)C1 -> (1S,3S,4R)-8,10-dihydroxyfenchone (atypical) 1 1 C[C@]1(CO)C(=O)C2(CO)CCC1C2 -> (1S,4R)-1,4-dihydroxycyclopent-2-ene-1-carbonitrile (atypical) 1 1 O[C@]1(C#N)C=C[C@H](O)C1 -> (1S,4R)-10-hydroxyfenchone (atypical) 1 1 C[C@]1(C)C(=O)C2(CO)CCC1C2 -> (1S,4R,5R)-4-[(1E,3R)-3-hydroxy-1-buten-1-yl]-3,3,5-trimethylcyclohexanol (atypical) 1 1 C[C@@H](O)/C=C/[C@H]1[C@H](C)C[C@H](O)CC1(C)C -> (1S,4S,5R,6R,7S,10S)-trihydroxyeudesmane (atypical) 1 1 CC([C@@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2[C@@H]1O)C -> (1S,4S,5S,6R,7R,10S)-dihydroxymaaliane (atypical) 1 1 C[C@]12CC[C@@H]3[C@@H](C3(C)C)[C@@H]1[C@@](C)(O)CC[C@@H]2O -> (1S,7R,8S,10S)-8-hydroxyguai-4-en-3-one (atypical) 1 1 C/C2=C/1C[C@H](C(C)(C)O)[C@@H](O)C[C@H](C)C1CC2=O -> (2-methoxy-6-vinylphenyl)methanol (atypical) 1 1 COC1=CC=CC(C=C)=C1CO -> (20S,25R)-furosta-5,22-diene-3β,21α,26-triol (atypical) 1 1 C[C@@H](CO)C/C=C/5OC4CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]3(C)C4[C@]5(C)O -> (22R,24E)-16β,22-epoxy-5α-cycloarta-24-ene-3β,26-diol (atypical) 1 1 C[C@@H]1[C@@H](C/C=C(CO)\C)O[C@@H]2[C@H]1[C@@]3(C)CC[C@@]45C[C@@]46CC[C@H](O)C(C)(C)[C@@H]6CC[C@H]5[C@]3(C)C2 -> (22R,24S)-22,25-epoxy-5α-cycloartane-3β,16β,24-triol (atypical) 1 1 C[C@@H]([C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)[C@H]6C[C@H](O)C(C)(C)O6 -> (23S,24S,25S)-spirost-5-en-1β,3β,23,24-tetrol (atypical) 1 1 C[C@H]6COC5(OC4CC3C2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C)[C@@H](O)[C@H]6O -> (24E)-stigmasta-7,24(28)-dien-3β-ol (atypical) 1 1 CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C -> (24S)-24-ethyl-5α-cholesta-7,25-dien-3β-ol (atypical) 1 1 CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C -> (24S)-3β,16β,24,25-tetrahydroxy-9,19-cyclolanost-6-one (atypical) 1 1 CC(C)([C@]12[H])[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@H](C)CC[C@H](O)C(C)(O)C)[C@@H](O)C[C@](C)5[C@]4([H])CC1=O -> (25R)-3β,6α-dihydroxy-5α-spirostan-12-one (atypical) 1 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC([C@@]32C)=O)O[C@]16CC[C@@H](C)CO6 -> (25R)-5α-spirostan-1β,2α,3β-triol (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](C)CC6)O5)C1 -> (25R)-spirost-5-en-1β,2α,3βtriol (atypical) 1 1 O[C@H](C1)[C@H](O)[C@@H](O)[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@]6(OC[C@@H](C)CC6)O5 -> (2E)-2-hydroxy-3-(4-hydroxyphenyl)acrylic acid (atypical) 1 1 O=C(O)/C(O)=C\c1ccc(O)cc1 -> (2E,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (atypical) 1 1 N#C/C(O)=C(\C=C\C(=O)O)/CC(=O)O -> (2E,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C/C=O)=O -> (2R)-2-hydroxy-2-methylbutanenitrile (atypical) 1 1 C[C@@](O)(CC)C#N -> (2R)-liquiritigenin (atypical) 1 1 O=C1C(C=CC(O)=C2)=C2O[C@@H](C3=CC=C(O)C=C3)C1 -> (2R,3E)-2-hydroxy-3-decenoic acid (atypical) 1 1 CCCCCC/C=C/[C@@H](O)C(O)=O -> (2R,3R)-3-hydroxy-2-methylbutanoic acid (atypical) 1 1 C[C@@H](O)[C@@H](C)C(=O)O -> (2R,3R,4Z,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,4-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C(O)/[C@H](O)[C@H](N)CO -> (2R,3S,4E)-4-sphingenine-C18 (atypical) 1 1 CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)N)O -> (2R,5S)-2-(1,2S-dihydroxypropan-2-yl)-5-methylcyclohexan-1-one (atypical) 1 1 O=C1[C@@H]([C@](C)(O)CO)CC[C@H](C)C1 -> (2R,6ζ)-3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene (atypical) 1 1 CC(O)(C)C(O)CCC([C@@H](O)CO)=C -> (2S) or (2R) O-methylphosphamide (atypical) 1 1 OP(OC)(N)=O -> (2S)-2,3-dihydroxy-3,3-diphenylpropanoic acid (atypical) 1 1 O=C(O)[C@@H](O)C(C1=CC=CC=C1)(O)C2=CC=CC=C2 -> (2S,3R)-2-amino-9-methyloctadec-4-ene-1,3,8,9-tetraol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R)-2-amino-9-methyloctadecane-1,3,8-triol (atypical) 1 1 CCCCCCCCCC(C)C(O)CCCC[C@@H](O)[C@@H](N)CO -> (2S,3R)-dihydrodehydroconiferyl alcohol (atypical) 1 1 OC1=CC=C([C@H]2OC3=C(C=C(CCCO)C=C3OC)[C@@H]2CO)C=C1OC -> (2S,3R,4E)-2-amino-1,3-dihydroxy-9-methylene-4-octadecen-8-one (atypical) 1 1 C=C(CCCCCCCCC)C(=O)CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-2-amino-9-methylheptadeca-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-2-amino-9-methylicosa-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3R,4E,8E)-4-hydroxy-9-methyl-4,8-sphingadienine-C18, (4E,8E)-2-amino-4-hydroxy-9-methyloctadeca-4,8-diene-1,3-diol (atypical) 1 0 -> (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C18 (atypical) 1 1 O[C@@H]([C@H](CO)N)/C=C/CC/C=C(C)/C=C/CCCCCCC -> (2S,3R,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C22 (atypical) 1 1 OC[C@@H]([C@@H](/C=C/CC/C=C(/C=C/CCCCCCCCCCC)C)O)N -> (2S,3R,4E,8Z,10E)-2-amino-9-methyloctadeca-4,8,10-triene-1,3-diol (atypical) 1 1 CCCCCCC/C=C/C(C)=C\CC/C=C/[C@@H](O)[C@@H](N)CO -> (2S,3S)-3-(hydroxymethyl)-3-methyloxirane-2-carbonitrile (atypical) 1 1 N#C[C@@H]1O[C@@]1(C)CO -> (2S,3S)-3-hydroxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxamide (atypical) 1 1 O=C([C@H]([C@@](C)(O)C1)N(C)C1=O)N -> (2S,3S,4E)-8-oxo-9-methylene-4-sphingenine C18 (atypical) 1 1 O[C@H]([C@H](CO)N)/C=C/CCC(C(CCCCCCCCC)=C)=O -> (2S,3S,4E,8E)-9-methyl-4,8-sphingadienine-C19 (atypical) 1 1 C/C(CCCCCCCCCC)=C\CC/C=C/[C@H](O)[C@@H](N)CO -> (2S,3S,4E,8E,10E)-9-methyl-4,8,10-sphingatrienine-C19 (atypical) 1 1 CC(/C=C/CCCCCCCC)=C\CC/C=C/[C@H](O)[C@@H](N)CO -> (2S,3S,4E,9E)-10-methyl-4,9-sphingadienine-C19 (atypical) 1 1 OC[C@@H]([C@H](/C=C/CCC/C=C(CCCCCCCCC)\C)O)N -> (2S,3S,4R)-2-aminononane-1,3,4-triol (atypical) 1 1 CCCCC[C@H]([C@H]([C@H](CO)N)O)O -> (2S,3S,4R)-2-carbamoyl-3-hydroxy-4-methoxy-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid (atypical) 1 1 O=C1N(C)[C@](C(O)=O)(C(N)=O)[C@](C)(O)[C@H]1OC -> (2S,3S,4R,5S)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](N)CO -> (2S,3S,4S,5R)-2-amino-9-methyloctadecane-1,3,4,5,8,9-hexaol (atypical) 1 1 CCCCCCCCCC(C)(O)C(O)CC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](N)CO -> (2S,4E,8E)-2-amino-9-methyltricosa-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO -> (2S,4E,8E)-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C=C/CC/C=C/C(O)[C@@H](N)CO -> (2S,4E,8E)-9-methyl-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C(C)=C/CC/C=C/C(O)[C@@H](N)CO -> (2S,4E,8Z)-4,8-sphingadienine-C18 (atypical) 1 1 CCCCCCCCC/C=C\CC/C=C/C(O)[C@@H](N)CO -> (2S,4R)-2,4-dihydroxypentanoic acid 1,4-lactone (atypical) 1 1 O=C1O[C@H](C)C[C@@H]1O -> (2S,5R)-2-hydroxy-2-(hydroxymethyl)-6,10,10-trimethyl-1-oxaspiro[4.5]dec-6-en-8-one (atypical) 1 1 C/C1=C/C(=O)CC(C)(C)[C@]12CC[C@@](O)(CO)O2 -> (2S,5S,10R)-2-((R)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (atypical) 1 1 O=C1C[C@@H](C)[C@@]2(CC[C@H]([C@@](C)(O)CO)C2)C(C)=C1 -> (2S,5S,10R)-2-((S)-1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-6-en-8-one (atypical) 1 1 O=C1C[C@@H](C)[C@@]2(CC[C@H]([C@](C)(O)CO)C2)C(C)=C1 -> (2S,7E)-7-sphingenine-C16 (atypical) 1 1 OC([C@H](CO)N)CCC/C=C/CCCCCCCC -> (2Z)-2-aminobut-2-enoic acid (atypical) 1 1 C/C=C(N)\C(=O)O -> (2Z,3E,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 1 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(C)/C=C/C=C/C=C/C=C/C=C/C(O1)=CC(O)=C(O)C1=O -> (2Z,3Z,5E,7E,9E,11E,13E)-14-(3,4-dihydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 1 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=CC(O)=C(O)C1=O)C -> (2Z,3Z,5E,7E,9E,11E,13E)-14-(4-hydroxy-2-oxo-2H-pyran-6-yl)-2-(4,6-dimethyloctylidene)-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid (atypical) 1 1 CCC(C)CC(C)CC/C=C(C(O)=O)/C=C(\C=C\C=C\C=C\C=C\C=C\C(O1)=CC(O)=CC1=O)C -> (2Z,4E)-4-[cyano(hydroxy)methylene]-2-hexenedioic acid (atypical) 1 1 N#C/C(O)=C(\C=C/C(=O)O)/CC(=O)O -> (2Z,6E)-9-hydroxy-3,7-dimethyl-8-oxonona-2,6-dienal (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C\C=O)=O -> (3,6-dimethyl-2-(4-methylpent-3-en-1-yl)phenyl)methanol (atypical) 1 1 C/C(C)=C\CCC1=C(CO)C(C)=CC=C1C -> (3E,6R)-2,6-dimethyl-3,7-octadiene-2,6-diol (atypical) 1 1 C=C[C@](C)(O)C/C=C/C(C)(C)O -> (3E,7E)-1,6,9-trihydroxy-3,7-dimethylnona-3,7-dien-2-one (atypical) 1 1 OCC(/C(C)=C/CC(O)/C(C)=C/CO)=O -> (3E,7E)-1,9-dihydroxy-3,7-dimethylnona-3,7-dien-2-one (atypical) 1 1 OCC(/C(C)=C/CC/C(C)=C/CO)=O -> (3R)-6,7-dihydroxy-8-methoxy-3-methylisochroman (atypical) 1 1 COc2c(O)c(O)cc1C[C@@H](C)OCc12 -> (3R)-vestitol (atypical) 1 1 COC1=CC(O)=C(C2COC3=C(C=CC(O)=C3)C2=O)C=C1 -> (3R,6R)-6-(3-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol (atypical) 1 1 Cc1ccc([C@H](C)CC[C@@H](O)C(C)(C)O)cc1O -> (3R,6R)-trans-linalool-pyranoid (atypical) 1 0 -> (3R,6S)-trans-linalool-pyranoid (atypical) 1 0 -> (3R,8E)-3-hydroxy-5,8-megastigmadien-7-one (atypical) 1 1 CC1(C)C(C(/C=C/C)=O)=C(C)CC(O)C1 -> (3S)-1-octanol (atypical) 1 1 CCCCC[C@@H](O)CC -> (3S,4aR,5aS,6S,9R,9aR,11bR)-9-((1S)-1-(3-((2R)-4-hydroxy-3-methylbutan-2-yl)oxiran-2-yl)ethyl)-9a,11b-dimethyl-1,2,3,4,5a,6,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxirene-3,6-diol (atypical) 1 1 CC(CO)[C@@H](C)C1OC1[C@@H](C)[C@H]6CC/C5=C/4[C@H](O)[C@@H]2O[C@@]23C[C@@H](O)CC[C@]3(C)C4CC[C@@]56C -> (3S,6R)-trans-linalool-pyranoid (atypical) 1 0 -> (3S,6S)-trans-linalool-pyranoid (atypical) 1 0 -> (3β,12β,20S,24Z)-3,12,20,26-tetrahydroxydammar-24-en (atypical) 1 1 C/C(=C/CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C)CO -> (3β,4α)-23-hydroxyolean-12-en-28-oic acid (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C(O)=O)CC[C@@]4(C)[C@]3(C)CCC2C1(CO)C -> (3β,5β,6α,8α,9β,16β,24S)-9,19-cyclolanostane-3,6,16,24,25-pentol (atypical) 1 1 C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3C[C@H](O)[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C -> (3β,6α,12β,20S,24R)-3,6,12,20,24,25-hexahydroxydammarane (atypical) 1 1 CC1(C)C2[C@@H](O)C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1O -> (3β,6α,12β,20S,24S)-3,6,12,20,24,25-hexahydroxydammarane (atypical) 1 1 CC(C)(O)[C@@H](O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O)C[C@]12C -> (3β,6α,12β,24R)-20,24-epoxydammaran-3,6,12,25-tetrol (atypical) 1 1 CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O)C[C@]23C)O1 -> (4-hydroxyphenyl)-(2,3,5,6-tetrahydroxyphenyl)methanone (atypical) 1 1 OC1=CC=C(C(C2=C(O)C(O)=CC(O)=C2O)=O)C=C1 -> (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,6-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/CC(O)/C=C/C(O)C(N)CO -> (4E,8E)-2-amino-9-methyloctadeca-4,8-diene-1,3,7-triol (atypical) 1 1 CCCCCCCCC/C(C)=C/C(O)C/C=C/C(O)C(N)CO -> (4E,8Z)-2-aminononadeca-4,8-diene-1,3-diol (atypical) 1 1 CCCCCCCCCC/C=C\CC/C=C/C(O)C(N)CO -> (4R)-3-(2,4-dihydroxyphenyl)-4-(4-hydroxybenzyl)but-2-en-4-olide (atypical) 1 1 OC1=CC=C(C=C1)C[C@@H]2C(C3=CC=C(O)C=C3O)=CC(O2)=O -> (4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexene-1-carbaldehyde (atypical) 1 1 CC1C[C@@H](O)CC(C)(C)C1C=O -> (4R)-4-hydroxydihydrofuran-2-one (atypical) 1 1 O=C1C[C@@H](O)CO1 -> (4R)-p-menth-1-ene-7,8-diol (atypical) 1 1 CC(C)(O)[C@H]1C/C=C(CO)\CC1 -> (4R)-α-terpineol (atypical) 1 1 CC1=CC[C@H](C(C)(O)C)CC1 -> (4R,6R)-carveol (atypical) 1 1 C=C(C)[C@@H]1C/C=C(C)\[C@H](O)C1 -> (4R,6S)-carveol (atypical) 1 1 C=C(C)[C@@H]1C/C=C(C)\[C@@H](O)C1 -> (4S)-4-hydroxydihydrofuran-2-one (atypical) 1 1 O=C1C[C@H](O)CO1 -> (4S)-α-terpineol (atypical) 1 1 CC1=CC[C@@H](C(C)(O)C)CC1 -> (4Z,8E)-2-amino-9-methylnonadeca-4,8-diene-1,3,4-triol (atypical) 1 1 CCCCCCCCCC/C(C)=C/CC/C=C(O)/C(O)C(N)CO -> (5E,9Z)-2-aminononadeca-5,9-diene-1,3-diol (atypical) 1 1 CCCCCCCCC/C=C\CC/C=C/CC(O)C(N)CO -> (5αh)-6α-8-epidihydrocornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)C[C@H](O)C12 -> (5αh)-6α-8-hydroxy-8-epiloganin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)[C@@H](O)[C@H](O)C12 -> (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan (atypical) 1 1 OC[C@@H](OC1=C(C=C(C=C1)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O -> (8R,10S)-3β,6β,9α-trihydroxy-labda-13Z-en-16,15-olide (atypical) 1 1 C[C@@H]1C[C@@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@]1(O)CCC1=CCOC1=O -> (8R,9R,10S,13R,14S,16R,17R)-17-((R,E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-4,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (atypical) 1 1 [H][C@@]4(O)C[C@@]3(C)[C@]2([H])C/C=C\1C(C)(C)C(=O)/C(O)=C\[C@@]1([H])[C@]2(C)CC[C@]3(C)[C@@]4([H])[C@@](C)(O)C(=O)/C=C/C(C)(C)O -> (8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (atypical) 1 1 O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(O)(C)C)CC[C@]34C)C1(C)C -> (9S)-9-dihydroerythronolide A (atypical) 1 1 CC[C@@H](O1)[C@](O)(C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)C[C@](O)(C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C1=O -> (E)-2,6-dimethylhepta-2,5-dienoic acid (atypical) 1 1 C/C(C)=C/C/C=C(C(O)=O)\C -> (E)-2-(4-hydroxyphenyl)-N-(sulfooxy)ethanimidothioic acid (atypical) 1 1 S/C(CC1=CC(O)=CC=C1)=N/OS(=O)(O)=O -> (E)-2-(hydroxymethyl)but-2-enenitrile (atypical) 1 1 C/C=C(C#N)/CO -> (E)-2-ethylbut-2-enoic acid (atypical) 1 1 C/C=C(CC)/C(=O)O -> (E)-2-methyl-3-((2R,2'S,3S,3'S)-3'-methyl-[2,2'-bioxiran]-3-yl)acrylic acid (atypical) 1 1 [H][C@@]1(C)O[C@]1([H])[C@]2([H])O[C@@]2([H])/C=C(C)/C(=O)O -> (E)-2-methylbut-2-ene-1,4-diol (atypical) 1 1 OC/C=C(CO)\C -> (E)-2-phenyl-N-(sulfooxy)ethanimidothioic acid (atypical) 1 1 S/C(CC1=CC=CC=C1)=N/OS(=O)(O)=O -> (E)-3-hydroxy-N-(sulfooxy)pent-4-enimidothioic acid (atypical) 1 1 C=CC(O)C/C(S)=N\OS(=O)(O)=O -> (E)-4-(methylsulfonyl)-N-(sulfooxy)butanimidothioic acid (atypical) 1 1 S/C(CCCS(C)(=O)=O)=N/OS(=O)(O)=O -> (E)-4-(methylthio)-N-(sulfooxy)butanimidothioic acid (atypical) 1 1 S/C(CCCSC)=N/OS(=O)(O)=O -> (E)-4-hydroxybut-2-enenitrile (atypical) 1 1 N#C/C=C/CO -> (E)-6-amino-5-((2-oxopropylidene)amino)pyrimidine-2,4(1H,3H)-dione (atypical) 1 1 NC1=C(/N=C/C(C)=O)C(NC(N1)=O)=O -> (E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoic acid (atypical) 1 1 OC(/C(CO)=C/CCC(C)(O)C=C)=O -> (E)-but-2-en-1-ol (atypical) 1 1 C/C=C/CO -> (E)-N-(sulfooxy)but-3-enimidothioic acid (atypical) 1 1 C=CC/C(S)=N\OS(=O)(O)=O -> (E)-N-(sulfooxy)pent-4-enimidothioic acid (atypical) 1 1 C=CCC/C(S)=N\OS(=O)(O)=O -> (R)-2-hydroxy-2-phenylacetamide (atypical) 1 1 O=C(N)[C@H](O)C1=CC=CC=C1 -> (R)-5-hydroxy-6-((1E,3E)-6-hydroxyhexa-1,3-dien-1-yl)-2-(hydroxymethyl)thieno[2,3-e]isobenzofuran-8(6H)-one (atypical) 1 1 OCC1=CC2=CC(O)=C3C(C(O[C@@H]3/C=C/C=C/CCO)=O)=C2S1 -> (R)-6,7,8-trihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (atypical) 1 1 C/C=C/C=C/[C@H]1CC2=CC(O)=C(C(O)=C2C(O1)=O)O -> (R)-6,8-dihydroxy-3-(((2R,6S)-6-methyltetrahydro-2H-pyran-2-yl)methyl)-3,4-dihydronaphthalen-1(2H)-one (atypical) 1 1 C[C@H]1CCC[C@H](C[C@@H]2CC(C3=C(O)C=C(O)C=C3C2)=O)O1 -> (R)-6,8-dihydroxy-3-((1E,3E)-penta-1,3-dien-1-yl)isochroman-1-one (atypical) 1 1 C/C=C/C=C/[C@H]1CC2=CC(O)=CC(O)=C2C(O1)=O -> (R)-eriodictyol (atypical) 1 0 -> (R)-naringenin (atypical) 1 1 O=C1C[C@H](C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C13 -> (R)-naringeninC8 (atypical) 1 0 -> (R,Z)-5-(N,5-dihydroxy-3-methylpent-2-enamido)-2-(dimethylamino)pentanoic acid (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)C)C(O)=O)O)=O -> (S)-3,3-bis(hydroxymethyl)oxirane-2-carbonitrile (atypical) 1 1 N#C[C@@H]1OC1(CO)CO -> (S)-3-hydroxymandelonitrile (atypical) 1 1 N#C[C@@H](O)c1cc(O)ccc1 -> (S)-3-hydroxyundecanoic acid (atypical) 1 1 CCCCCCCC[C@H](O)CC(O)=O -> (S)-4-hydroxydihydrofuran-2(3H)-one (atypical) 1 1 O=C1C[C@H](O)CO1 -> (S)-naringeninC8 (atypical) 1 0 -> (stereo at C5 is unknown) 5,8-dihydroxy-2,6-dimethyl-octa-2E,6E-dienoic acid (atypical) 1 1 O=C(O)/C(C)=C/C[CH](O)/C(C)=C/CO -> (Z)-1-mercapto-2-(1-methoxy-1H-indol-3-yl)ethylidene-amino sulfate (atypical) 1 1 S/C(CC1=CN(OC)C2=C1C=CC=C2)=N\OS(=O)([O-])=O -> (Z)-1-mercapto-4-(methylsulfinyl)butylidene-amino sulfate (atypical) 1 1 CS(CCC/C(S)=N/OS(=O)([O-])=O)=O -> (Z)-1-mercapto-5-(methylsulfinyl)pentylidene-amino sulfate (atypical) 1 1 CS(CCCC/C(S)=N/OS(=O)([O-])=O)=O -> (Z)-1-mercapto-5-(methylthio)pentylidene-amino sulfate (atypical) 1 1 CSCCCC/C(S)=N/OS(=O)([O-])=O -> (Z)-1-mercapto-9-(methylsulfinyl)nonylidene-amino sulfate (atypical) 1 1 CS(CCCCCCCC/C(S)=N/OS(=O)([O-])=O)=O -> (Z)-2-((4R,5R,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 1 1 N#C/C=C1[C@H](O)[C@H](O)[C@H](O)C=C\1 -> (Z)-2-((4S,5S,6S)-4,5,6-trihydroxycyclohex-2-en-1-ylidene)acetonitrile (atypical) 1 1 N#C/C=C1[C@H](O)[C@@H](O)[C@@H](O)C=C\1 -> (Z)-2-(4-hydroxyphenyl)acetaldehyde oxime (atypical) 1 1 OC1=CC=C(C/C=N\O)C=C1 -> (Z)-24-methyl-5α-lanosta-8,23,25-trien-3α-ol-21-oic acid (atypical) 1 1 O[C@@H]1CC[C@]2(C)C3=C([C@@]4(CC[C@H]([C@H]([CH2]O)C/C=C(C)/C(C)=C)[C@]4(CC3)C)C)CC[C@H]2C1(C)C -> (Z)-3-hydroxy-2-(hydroxymethyl)acrylic acid (atypical) 1 1 O=C(O)/C(CO)=C\O -> (Z)-3-methyl-dodeca-1,10-dien (atypical) 1 1 C=CC(C)(O)CCCCCC/C=C\C -> (Z)-4,6-dihydroxy-7-methoxy-2-(4-methoxybenzylidene)benzofuran-3(2H)-one (atypical) 1 1 COC1=CC=C(C=C1)/C=C(O2)/C(C3=C2C(OC)=C(O)C=C3O)=O -> (Z)-4-hydroxy-2-methylbut-2-enenitrile (atypical) 1 1 C/C(C#N)=C/CO -> (Z)-4-hydroxybut-2-enenitrile (atypical) 1 1 N#C/C=C\CO -> (Z)-7-hydroxycinnamic acid (atypical) 1 1 OC1=CC=C(/C(O)=C/C(O)=O)C=C1 -> (Z)-8-hydroxycinnamic acid (atypical) 1 1 OC1=CC=C(/C=C(O)/C(O)=O)C=C1 -> (Z)-N-hydroxybut-3-enimidothioic acid (atypical) 1 1 C=CC/C(S)=N/O -> (Z)-p-coumaryl alcohol (atypical) 1 1 OC/C=C\c1ccc(O)cc1 -> (Z,S)-jasmololone (atypical) 1 1 CC/C=C\C\C1=C(C)\[C@@H](O)CC1=O -> (αR)-α,3,4,2',3',4'-hexahydroxydihydrochalcone (atypical) 1 1 O=C(c1ccc(O)c(O)c1O)[C@H](O)Cc2ccc(O)c(O)c2 -> -3,4)aDGlcp(1- moiety (atypical) 1 0 -> 1',2'-diphenylethane-3,4,5,11,12-pentol (atypical) 1 1 OC1=C(O)C(O)=CC(CCC2=CC=C(O)C(O)=C2)=C1 -> 1',3',4'-butanetriol (atypical) 1 1 OC[C@](O)([H])CCO -> 1,11-dichloroarcyriaflavin A (atypical) 1 1 O=c1[nH]c(=O)c6c1c3c2cccc(Cl)c2[nH]c3c5[nH]c4c(Cl)cccc4c56 -> 1,2,10-trihydroxy-dihydro-trans-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@H](O1)CC[C@@]1([C@@H](O)CO)CO -> 1,2,3,4,5-pentahydroxyxanthone (atypical) 1 1 O=c2c1cccc(O)c1oc3c(O)c(O)c(O)c(O)c23 -> 1,2,3,4,7-pentahydroxyxanthone (atypical) 1 1 O=c2c1cc(O)ccc1oc3c(O)c(O)c(O)c(O)c23 -> 1,2,3,4-tetrahydroxycyclopentanecarboxylic acid (atypical) 1 1 O=C(C1C(O)C(O)C(O)C1O)O -> 1,2,3,5-tetrahydroxyxanthone (atypical) 1 1 O=c2c1cccc(O)c1oc3cc(O)c(O)c(O)c23 -> 1,2,5-trihydroxy-6-hydroxymethylanthraquinone (atypical) 1 1 O=C(C1=C2C(O)=C(O)C=C1)C3=C(O)C(CO)=CC=C3C2=O -> 1,3,25-hexacosanetriol (atypical) 1 1 CC(O)CCCCCCCCCCCC(O)CCO -> 1,3,4,5,6,7-hexahydroxyheptanol (atypical) 1 1 OCC(O)C(O)C(O)C(O)CC(O)O -> 1,3,4,7-tetrahydroxyxanthone (atypical) 1 1 O=C1C2=C(OC3=C1C=C(O)C=C3)C(O)=C(O)C=C2O -> 1,3,5,6,7,8-hexahydroxyxanthone (atypical) 1 1 O=c2c1c(O)cc(O)cc1oc3c(O)c(O)c(O)c(O)c23 -> 1,3,5-trihydroxyxanthone (atypical) 1 1 O=c2c1cccc(O)c1oc3cc(O)cc(O)c23 -> 1,3,6-trihydroxy-7-methoxyxanthone (atypical) 1 1 O=C1C2=C(OC3=C1C=C(OC)C(S)=C3)C=C(O)C=C2O -> 1,3-dihydroxy-2,7-dimethoxyxanthone (atypical) 1 1 O=C1C2=C(OC3=C1C=C(OC)C=C3)C=C(O)C(OC)=C2O -> 1,3-dihydroxy-6-methylanthracene-9,10-dione (atypical) 1 1 CC1=CC2=C(C(C3=C(C=C(O)C=C3O)C2=O)=O)C=C1 -> 1,3R,25R-hexacosanetriol (atypical) 1 1 C[C@H](O)CCCCCCCCCCC[C@@H](O)CCO -> 1,3R,27R-octacosanetriol (atypical) 1 1 C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO -> 1,3S,25R-hexacosanetriol (atypical) 1 1 C[C@H](O)CCCCCCCCCCC[C@H](O)CCO -> 1,4,5-trihydroxy-2-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C(O)=C(OC)C=C2O)C(C3=C1C(O)=CC=C3)=O -> 1,4-cis-dihydroperillyl alcohol (atypical) 1 1 CC([C@@H](CC1)CC[C@@H]1CO)=C -> 1,4-dihydroxy-2-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C(O)=C(OC)C=C2O)C(C3=C1C=CC=C3)=O -> 1,4-trans-dihydroperillyl alcohol (atypical) 1 1 CC([C@@H](CC1)CC[C@H]1CO)=C -> 1,5,6-trihydroxyxanthone (atypical) 1 1 O=c2c1ccc(O)c(O)c1oc3cccc(O)c23 -> 1,5-deutero-2-amino-4,6-dideoxy-hexitol (atypical) 1 1 [2H]C(O)[C@H](N)[C@@H](O)CC([2H])(C)O -> 1,5-deutero-2-amino-4,6-dideoxy-xylohexol (atypical) 1 1 [2H]C([C@@H]([C@H](C[C@@](C)(O)[2H])O)N)O -> 1,6-dihydroxyhexane-2,5-dione (atypical) 1 1 OCC(CCC(CO)=O)=O -> 1,6S-dihydroxy-2,6-dimethyl-octa-2E,7-dien (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CO -> 1,8-dihydroxynaphtalene, 8-hydroxy-1-naphtol (atypical) 1 1 Oc1cccc2cccc(O)c12 -> 1-((1,3-dihydroxypropan-2-yl)oxy)propane-1,2,3-triol (atypical) 1 1 OC(OC(CO)CO)C(O)CO -> 1-(2-hydroxyphenyl)-3-phenylpropane-1,2-diol (atypical) 1 1 OC1=C(C=CC=C1)C(O)C(O)CC2=CC=CC=C2 -> 1-(3,4-dihydroxyphenyl)-propan-1-one (atypical) 1 1 CCC(C1=CC=C(O)C(O)=C1)=O -> 1-(3,4-dihydroxyphenyl)ethanone (atypical) 1 1 CC(=O)c1ccc(O)c(O)c1 -> 1-(4-carboxybenzyl)-1-methylpiperidin-1-ium (atypical) 1 1 C[N+]1(Cc2ccc(C(O)=O)cc2)CCCCC1 -> 1-azido-1-deoxy-b-D-glucopyranose (atypical) 1 1 N#N=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O -> 1-deglucosylpenstemonosidic acid aglycon (atypical) 1 1 OC(C1=COCC2[C@@H](C[C@H](C12)O)C)=O -> 1-deoxychiisanoside aglycon (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H]4[C@H]5[C@](CC[C@@H](C(C)=C)[C@]5(C)CCC(O4)=O)(C)[C@]3(C)CC2)=O -> 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxamide (atypical) 1 1 CC1(C)CC(C(N)=O)CC(C)(C)N1O -> 1-hydroxy-3-methoxyanthracene-9,10-dione (atypical) 1 1 O=C1C2=C(C=C(OC)C=C2O)C(C3=C1C=CC=C3)=O -> 1-hydroxy-5(E)-tridecene-7,9,11-triyne (atypical) 1 1 CC#CC#CC#C/C=C/CCC(CO)O -> 1-hydroxy-6(E)-tetradecene-8,10,12-triyne (atypical) 1 1 CC#CC#CC#C/C=C/CCC(CCO)O -> 1-hydroxyversicolorin B (atypical) 1 1 OC1=C(C(C2=C(C=C(O)C=C2O)C3=O)=O)C3=CC(O4)=C1[C@H]5[C@@H]4OC[C@H]5O -> 1-Methoxyindolylmethyl (atypical) 1 0 -> 1-methyl-D-prolinamide (atypical) 1 1 C1C[C@@H](NC1)C -> 1-N-Methyl-2-deoxy-streptamine (atypical) 1 1 N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC)C1 -> 1-naphthol (atypical) 1 1 OC1=C2C=CC=CC2=CC=C1 -> 1-octen-3-ol (atypical) 1 1 CCCCCC(C=C)O -> 1-phenazinecarboxylic acid (atypical) 1 1 OC(C1=CC=CC2=NC3=C(C/C=C(C)\C)C=CC=C3N=C21)=O -> 10'-dehydroxy-3-oxo-memnoconol (atypical) 1 1 O=C(OC1)C2=C1C=C(O)C(C/C=C(C)/CC/C=C(C)/CCCC(C)(O)C)=C2O -> 10-acetoxymajoroside (atypical) 1 0 -> 10-acetylmonomelittoside (atypical) 1 0 -> 10-deacetoxy-4-deacetyl-2-debenzoyl-baccatin III (atypical) 1 1 CC1=C2CC(=O)[C@@]3(C)C([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O -> 10-deoxygeniposidic acid aglycon (atypical) 1 1 CC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O)[C@H]12 -> 10-hydroxy-(5αh)-6-epidihydrocornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](CO)C[C@H](O)C12 -> 10-hydroxy-cis-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@@H](O1)CC[C@@]1(C=C)CO -> 10-hydroxy-oleuropein aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)/C(=C\CO)C1CC(=O)OCCc2ccc(O)c(O)c2 -> 10-hydroxy-trans-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@H](O1)CC[C@@]1(C=C)CO -> 10-hydroxymajoroside (atypical) 1 0 -> 10-hydroxystearic acid (atypical) 1 1 CCCCCCCCC(O)CCCCCCCCC(=O)O -> 10-hydroxyundecanoic acid (atypical) 1 1 CC(O)CCCCCCCCC(O)=O -> 10R-hydroxystearic acid (atypical) 1 1 CCCCCCCC[C@@H](O)CCCCCCCCC(=O)O -> 10α,11-dihydroxycadin-4-ene (atypical) 1 1 CC1=C[C@@H]2[C@H]([C@](C)(O)CC[C@H]2C(C)(O)C)CC1 -> 11,13-dihydro-13-methoxy-8-epidesacylcynaropicrin (atypical) 1 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC([C@H]2COC)=O)[C@@H]3[C@H]1C[C@H](O)C3=C -> 11,13-dihydrotaraxinic acid (atypical) 1 1 C/C1=C\[C@@H]2[C@H]([C@H](C)C(O2)=O)CC/C(C(O)=O)=C/CC1 -> 11-(4-fluorophenyl)-undecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCC1=CC=C(F)C=C1 -> 11-(4-trifluoromethylphenyl)-undecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCC1=CC=C(C(F)(F)F)C=C1 -> 11-deoxyisochiisanoside aglycon (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3CC[C@H]4[C@](CC[C@@H]5[C@]4(C)[C@@H](CC(O)=O)OC5(C)C)(C)[C@]3(C)CC2)=O -> 11-hydroxycanthin-6-one (atypical) 1 1 O=C(N1C2=C3C(O)=CC=C2)C=CC4=C1C3=CC=N4 -> 11-hydroxyoctadeca-7E,9E-dienoic acid (atypical) 1 1 CCCCCCCC(O)/C=C/C=C/CCCCCC(O)=O -> 11-hydroxyscilliglaucoside aglycon (atypical) 1 1 C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]4(O)[C@]3(C=O)CCC=C4)[C@@]1(O)CC[C@@H]2C5=COC(C=C5)=O -> 11-hydroxystearic acid (atypical) 1 1 CCCCCCCC(O)CCCCCCCCCC(O)=O -> 11-oxo-olean-12-en-3β,16α,28-triol (atypical) 1 1 CC(C)([C@](CC[C@@]([C@@]1(C[C@@H](O)[C@]2(CCC(C)(C[C@]2(C1=C3)[H])C)CO)C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O -> 11α,13-dihydro-4H-tomentosin (atypical) 1 1 C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)O)[C@@H]3C[C@H]12 -> 11α,13-dihydro-4H-xanthalongin (atypical) 1 1 C[C@H]1C[C@H]2OC(=O)[C@@H](C)[C@H]2CC=C1CC[C@@H](C)O -> 11α-methyl-lactucin (atypical) 1 1 [H][C@@]12C(C(C=C1CO)=O)=C(C[C@@H]([C@@H]3[C@@H]2OC([C@H]3C)=O)O)C -> 11β,13-dihydro-4H-tomentosin (atypical) 1 1 C[C@@H](O)CC[C@H]1[C@@H]2C[C@H]3[C@@H](C[C@]12C)OC(=O)[C@@H]3C -> 11β,13-dihydro-4H-xanthalongin (atypical) 1 1 C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2CC=C1CC[C@@H](C)O -> 11β,13-dihydrointegrifolin (atypical) 1 1 C=C(C[C@@H](O)C1[C@@H]2OC([C@H]1C)=O)[C@@]3([H])[C@]2([H])C([C@@H](O)C3)=C -> 11β,13-dihydrourospermal A (atypical) 1 1 O=C1[C@@H](C)[C@@H]2[C@@H](O)C/C(C=O)=C\CC/C(CO)=C/[C@H]2O1 -> 12',13'-trans-14',15'-dihydrobacillaene B aglycon (atypical) 1 1 C/C(NC(CC(O)/C(C)=C\C=C/C=C(C)/C=C/C=C\CCCNC(C(O)CC(C)C)=O)=O)=C/C=C/C=C/C(C)C(O)=O -> 12-amino-dodecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCN -> 12-hydroxytrichobrasilenol (atypical) 1 1 C[C@H]1CC[C@]2([H])/C(CC(C)(C)C[C@]21[H])=C(CO)\CO -> 12-ketoporrigenin (atypical) 1 1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1 -> 12-oxo-20S-protopanaxadiol (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])CC(=O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C -> 12β,16β-dihydroxydigitoxigenin (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@@H](C(CO5)=CC5=O)[C@@H](O)C[C@]4(O)[C@]3([H])CC[C@@]([H])2C1 -> 12β,20(S)-dihydroxydammar-3-one (atypical) 1 1 C/C(C)=C\CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]34C -> 12β,21,23ξ,29-tetrahydroxytirucalla-7,24-dien-3-one (atypical) 1 1 C/C(C)=C\C(O)C[C@H]([C@@H]1CC[C@@]2(C)[C@@]1(C)[C@H](O)CC3C2=CC[C@@H]4[C@]3(C)CCC([C@@]4(CO)C)=O)CO -> 12β-hydroxy-coroglaucigenin (atypical) 1 1 C[C@]12[C@H](O)CC3C([C@]1(CC[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H](CC[C@]35CO)O -> 12β-hydroxydesacetylscillirosidin (atypical) 1 1 O[C@@H]1C[C@]2(O)[C@@H]([C@]3(C)C1=C[C@@H](O)CC3)C[C@@H](O)[C@@]4(C)[C@]2(O)CC[C@@H]4C5=COC(C=C5)=O -> 12β-hydroxyhellebrigenin (atypical) 1 1 O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H](O)C[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(C=C5)=O)C)C=O -> 12β-hydroxyisorhodeasapogenin (atypical) 1 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)[C@H](O)C[C@H]5[C@H]4CC[C@H]6[C@]5(C)[C@H](O)C[C@H](O)C6)O2 -> 13-carboxyblumenol C (atypical) 1 1 O=C(CC(C)(C)[C@H]1CC[C@H](O)C)C=C1C(O)=O -> 13-ent-labdadien-16,15-olid-19-oic acid (atypical) 1 1 C=C2CCC1[C@](C)(C(=O)O)CCC[C@@]1(C)[C@@H]2CC/C3=C/COC3=O -> 13-epitorreferol (atypical) 1 1 C=C[C@](O)(C)CC[C@H]1C(CC[C@@]2([H])[C@](C)(CO)CCC[C@]12C)=C -> 13-hydroxyblumenol C (atypical) 1 1 O=C(CC(C)(C)[C@H]1CC[C@H](O)C)C=C1CO -> 13-hydroxyindigotide A aglycon (atypical) 1 1 OC1=CC(C=C2/C=C/C=C/CO)=C(CO2)C(O)=C1O -> 13E-labda-8(17),13-dien-3β,15-diol (atypical) 1 1 C=C1CC[C@]2([H])[C@@](CC[C@H](O)C2(C)C)(C)[C@H]1CC/C(C)=C/CO -> 13β,28-epoxy-30,30-dimethoxyolean-3β,16α-diol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@](C(OC)OC)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 13β,28-epoxy-olean-11-en-3β,16α,22α,23-tetrol (atypical) 1 1 CC1(C)C[C@H](O)[C@]2(CO3)[C@H](O)C[C@@]4(C)[C@]5(C)CCC6[C@](C)(CO)[C@@H](O)CC[C@]6(C)C5C=C[C@]43C2C1 -> 13β,28-epoxy-olean-11-en-3β,23-diol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 13β,28-epoxy-oleanan-3β,16α-diol-29-oic acid (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])C[C@](C)(C(O)=O)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 13β,28-epoxy-oleanan-3β,16β-diol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@]45[C@]6([H])CC(C)(C)CC[C@@](CO5)6[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 14,16-dianhydrogitoxigenin3 (atypical) 1 0 -> 14-hydroxy-pentadecatrienoic acid (position of double bonds is unknown) (atypical) 1 0 -> 14-hydroxycretenolide (atypical) 1 1 C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C -> 14-O-methylacetalurospermal A (atypical) 1 1 O=C(O[C@@H]1/C=C(CC/C=C2C[C@@H]([C@@H]31)OC\2O)\CO)C3=C -> 14R,20ζ,22R-1-oxo-witha-5,24-dien-3β,14,20-triol-olide (atypical) 1 1 CC1=C(C)C(O[C@@H]([C@@]([C@@]2([H])CC[C@]3(O)[C@]2(C)CC[C@H]4[C@@]3([H])CC=C5[C@]4(C)C(C[C@H](O)C5)=O)(O)C)C1)=O -> 14R-hydroxypalmitic acid (atypical) 1 1 CC[C@@H](O)CCCCCCCCCCCCCCCCCCCC(=O)O -> 15-((tert-butyldiphenylsilyl)oxy)pentadecanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCO[Si](C(C)(C)C)(C1=CC=CC=C1)C2=CC=CC=C2 -> 15-hydroxy-2-oxy-19-norkaur-16-en-18-oic acid (atypical) 1 1 C=C([C@H](CC1)C2)C(O)[C@@]32CC[C@]4([H])[C@H](C(O)=O)CC(C[C@@]4(C)[C@@]31[H])=O -> 15-hydroxy-linoleic acid (atypical) 1 1 CCCC(O)C/C=C/C/C=C/CCCCCCCC(=O)O -> 15-hydroxyhexadec-9E-enoic acid (atypical) 1 1 CC(O)CCCC/C=C/CCCCCCCC(=O)O -> 15-methyloctadecanoic acid (atypical) 1 1 CCCC(C)CCCCCCCCCCCCCC(=O)O -> 15β-hydroxy-calotropin aglycon (atypical) 1 1 C[C@]34CC[C@H]2C(CC[C@H]1C[C@@H](O)[C@H](O)C[C@@]12C=O)[C@@]3(O)[C@H](O)C[C@@H]4/C5=C/C(=O)OC5 -> 16-O-demethyl 3-epifusicoccin J aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)[C@@H](O)C3 -> 16-oxo-28-norolean-12-ene (atypical) 1 1 C[C@]5(C)CCC4C(=O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> 16-oxo-olean-12-en-2β,3β,23-triol-28-oic acid (atypical) 1 2 ; C[C@](CO)([C@](CC[C@@]([C@](C1)2C)3C)4[H])[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC=C2[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5C1=O -> 16α,17-dihydroxy-16,17-dihydrogibberellin A4 (atypical) 1 1 C[C@@]12[C@@H](O)CC[C@]3(OC2=O)[C@@H]1[C@H](C(O)=O)[C@]45[C@H]3CC[C@@H]([C@@](C5)(O)CO)C4 -> 16α,17-dihydroxy-16,17-dihydrogibberellin A7 (atypical) 1 1 C[C@@]12[C@@H](O)C=C[C@]3(OC2=O)[C@@H]1[C@H](C(O)=O)[C@]45[C@H]3CC[C@@H]([C@@](C5)(O)CO)C4 -> 16α,22α-dihydroxysaikogenin E (atypical) 1 1 C[C@]12CC[C@H](O)C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)C[C@@H]6O -> 16α-hydroxy-calotropagenin (atypical) 1 1 C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H](O)[C@@H]2C4=CC(OC4)=O)O)CC[C@H]5C[C@H]([C@@H](C[C@]35C=O)O)O -> 16α-hydroxyolean-12-en-28-oic acid (atypical) 1 1 C[C@]5(C)CC[C@]4(C(=O)O)[C@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> 16α-neoquassin derivative (atypical) 1 1 C[C@@H]1C=C(OC)C([C@@]2(C)[C@H]1C[C@@H]3[C@]4(C)[C@@H]2[C@@H](C(OC)C(C)[C@@H]4C[C@H](O)O3)O)=O -> 16α-trans-feruloyloxyoleanan-12-ene (atypical) 1 1 C[C@]5(C)CC[C@]4(C)[C@H](O)C[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> 16β,17-dihydroxy-ent-kaurane-19-oic acid (atypical) 1 1 OC[C@@]1(O)[C@@H]2C[C@]3(CC[C@]4([C@](C)(CCC[C@@]4([C@]3(CC2)[H])C)C(O)=O)[H])C1 -> 16β,20S-3β-hydroxy-20-methyl-16,21-epoxypregn-5-en-21-one (atypical) 1 1 C[C@@H]1C(=O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)C21 -> 16β,22S-dihydroxycholest-4-en-3-one (atypical) 1 1 CC(C)CC[C@H](O)[C@@H](C)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CCC4=CC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> 17-hydroxyhecogenin (atypical) 1 1 C[C@H]1[C@@]2(O)[C@@H](O[C@]13CC[C@H](CO3)C)C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@@]6([C@H]5CC([C@@]42C)=O)C)O -> 18-hydroxyoctadec-9Z-enoic acid (atypical) 1 1 OCCCCCCCC/C=C\CCCCCCCC(O)=O -> 18β-glycyrrhetic acid (atypical) 1 1 O[C@H](C(C)(C1CC[C@@]([C@@]2(CC[C@]3(CC[C@](C(O)=O)(C[C@]3(C2=C4)[H])C)C)C)5C)C)CC[C@]1(C)[C@@]5([H])C4=O -> 19-hydrodeacetylnomilinic acid (atypical) 1 0 -> 19-hydroxyarachidic acid (atypical) 1 1 CC(O)CCCCCCCCCCCCCCCCCC(O)=O -> 19-hydroxysarmentogenin (atypical) 1 1 O[C@H](C[C@H]1CC[C@@H]2[C@@H]3[C@@H](C[C@@]4([C@H](CC[C@]24O)C5=CC(OC5)=O)C)O)CC[C@@]13CO -> 19-oxo-5α-carda-14,20(22)-dien-3-ol (atypical) 1 1 OC1CC[C@@]2(C)C(CCC3C2CC[C@@]4(C)C3=CCC4C(CO5)=CC5=O)C1 -> 1G17 protein (atypical) 1 0 -> 1H-indol-3-ol (atypical) 1 1 OC1=CNC2=CC=CC=C21 -> 1R,2R,4S-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@@H]1C[C@@]2([H])C(C)(C)O[C@]1(C)CC2 -> 1R,2S,4S,6R-2,6-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@@H]1C[C@H](O)[C@]2([C@H](O)C1)C)(O2)C -> 1R,2S,4S-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@H]1C[C@@]2([H])C(C)(C)O[C@]1(C)CC2 -> 1S,2R,4R-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@@H]1C[C@]2([H])C(C)(C)O[C@@]1(C)CC2 -> 1S,2S,4R-2-hydroxy-1,8-cineole (atypical) 1 1 O[C@H]1C[C@]2([H])C(C)(C)O[C@@]1(C)CC2 -> 1S,2S,4S,5R-2,5-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@@H]1[C@H](O)C[C@]2([C@@H](O)C1)C)(O2)C -> 1S,2S,4S-2,4-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@]1(O)CC[C@]2([C@@H](O)C1)C)(O2)C -> 1S,2S,4S-2,7-dihydroxy-1,8-cineole (atypical) 1 1 CC([C@@H]1C[C@H](O)[C@]2(CC1)CO)(O2)C -> 1S,4E-p-menth-4(8)-en-3-one-9-ol (atypical) 1 1 C[C@H](C1)CC/C(C1=O)=C(C)\CO -> 1α,3β,14α,20-tetrahydroxy-20R,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1 -> 1α,3β,22R-trihydroxyergosta-5,24E-dien-26-oic acid (atypical) 1 1 C/C(C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@@]3([H])CC[C@]12C)=C(C)\C(O)=O -> 1α,3β,27-trihydroxy-20S,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(CO)C(=O)O[C@@H]([C@@H](C)C2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]23C)C1 -> 1β,2α,3β,19α-tetrahydroxyurs-12-en-28-oic acid (atypical) 1 1 C[C@H]5C[C@@H](C(=O)O)C4CC[C@]1(C)/C(=C\CC3[C@@]1(C)CCC2[C@@](C)(C)[C@@H](O)[C@H](O)[C@@H](O)[C@@]23C)C4[C@]5(C)O -> 1β,3β,16β-trihydroxy-5α-cholesta-7,23-dione (atypical) 1 1 C[C@]12C(C3C(CC4C[C@H](C[C@H]([C@@]4(C3CC2)C)O)O)=O)C[C@@H](C1[C@@H](CC(CC(C)C)=O)C)O -> 1β,3β,6α-trihydroxy-4α(15)-dihydrocostic acid (atypical) 1 0 -> 2',3',4,4'-tetrahydroxychalcone (atypical) 1 1 O=C(C1=CC=C(O)C(O)=C1O)/C=C/C2=CC=C(O)C=C2 -> 2',3'-dideoxythymidine (atypical) 1 1 Cc2cn([C@H]1CC[C@@H](CO)O1)c(=O)[nH]c2=O -> 2',3-dihydroxy-5'-methylchalcone (atypical) 1 1 CC1=CC(C(/C=C/C2=CC(O)=CC=C2)=O)=C(O)C=C1 -> 2',4,4',9-tetrahydroxy-dihydrochalcone (atypical) 1 1 O=C(C1=CC=C(O)C=C1O)CC(O)C2=CC=C(O)C=C2 -> 2',5'-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=CC=C2)C3=C(O)C=CC(O)=C3 -> 2'-C-methylmyricetin (atypical) 1 1 Cc1c(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c(O)c1O -> 2'-hydroxy-3'-prenylgenistein (atypical) 1 1 C/C(C)=C\CC1=C(O)C=CC(C2=COC3=CC(O)=CC(O)=C3C2=O)=C1O -> 2'-hydroxy-6-prenylgenistein (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(OC=C(C3=C(O)C=C(O)C=C3)C2=O)C=C1O -> 2'-hydroxyflavanol (atypical) 1 1 OC1=C(C=CC=C1)C2CC(O)C3=C(C=CC=C3)O2 -> 2'-hydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=CC=C2)C3=C(O)C=CC=C3 -> 2,12-diketoporrigenin (atypical) 1 1 C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC(=O)[C@@H](C6)O)C)O)C)C)OC1 -> 2,15-dihydroxypentadecanoic acid (atypical) 1 1 OCCCCCCCCCCCCCC(O)C(O)=O -> 2,17,18-trihydroxyoctadecanoic acid (atypical) 1 1 OCC(O)CCCCCCCCCCCCCCC(O)C(O)=O -> 2,2',4,4'-tetrahydroxy-bibenzyl (atypical) 1 1 OC1=CC=C(C(O)=C1)CCC2=CC=C(O)C=C2O -> 2,2-dihydroxyacetic acid (atypical) 1 1 O=C(O)C(O)O -> 2,2-dimethyl-3-oxoicosa-4E,10E,14E,18E-tetraenoic acid (atypical) 1 1 C/C=C/CC/C=C/CC/C=C/CCCC/C=C/C(C(C)(C)C(O)=O)=O -> 2,2-dimethylallylic alcohol (atypical) 1 1 C/C(C)=C\CO -> 2,2-propanediol (atypical) 1 1 CC(C)(O)O -> 2,2′-dimethoxy-7-hydroxy-4′,5′-methylenedioxy-isoflav-3-ene (atypical) 1 1 OC1=CC2=C(C=C1)C=C(C3=CC4=C(OCO4)C=C3OC)C(OC)O2 -> 2,3,4,5,6-pentahydroxy-9,10-dihydrophenanthrene (atypical) 1 1 OC1=C(O)C(O)=C(C2=C(O)C(O)=CC=C2CC3)C3=C1 -> 2,3,6-trihydroxybenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=CC(O)=C1O -> 2,3-bis(hydroxymethyl)oxirane-2-carbonitrile (atypical) 1 1 N#CC1(CO)OC1CO -> 2,3-butandiol (atypical) 1 1 CC(O)C(O)C -> 2,3-dihydro-2-(4'-hydroxy-3'-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranpropanol (atypical) 1 1 OCCCc3cc(O)c2OC(c1ccc(O)c(O)c1)C(CO)c2c3 -> 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)benzofuran-5-propanoic acid (atypical) 1 1 CC(C)(O)C2Cc1c(ccc(CCC(=O)O)c1O)O2 -> 2,3-dihydro-R-menthiafolic acid (atypical) 1 1 C=C[C@](C)(O)CCCC(C)C(=O)O -> 2,3-dihydro-R/S-menthiafolic acid (atypical) 1 1 C=CC(C)(O)CCCC(C)C(=O)O -> 2,3-dihydroxy-3'-carboxymethoxy-propionic acid (atypical) 1 1 O=C(O)C(O)[CH](O)OCC(O)=O -> 2,3-dihydroxy-3'-carboxymethoxyl-propionic acid (atypical) 1 1 O=C(O)C(O)[CH](O)OCC(O)=O -> 2,3-dihydroxy-undec-4-enoic acid (atypical) 1 1 CCCCCC/C=C/C(O)C(O)C(=O)O -> 2,3-methylenedioxy-5-allylphenol (atypical) 1 1 OC1=CC(CC=C)=CC2=C1OCO2 -> 2,4,10-trideacetyltaxol A (atypical) 1 1 CC1=C2[C@@H](O)C(=O)[C@@]3(C)C([C@H](O)[C@](O)(C[C@@H]1O)C2(C)C)[C@]1(O)CO[C@@H]1C[C@@H]3O -> 2,4,6,8,10,12,14,16-octamethyl-17-hydroxytetratriacontanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)O -> 2,4,6-trinitrophenol (atypical) 1 1 O=N(=O)c1cc(N(=O)=O)c(O)c(N(=O)=O)c1 -> 2,4-dichlorophenoxyacetate (atypical) 1 0 -> 2,4-dichlorophenoxyacetic acid (atypical) 1 0 -> 2,4-dihydroxy-5,6-dimethylbenzoic acid (atypical) 1 1 Cc1c(C)c(C(=O)O)c(O)cc1O -> 2,4-dihydroxy-6-pentylbenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=C(O)C=C1CCCCC -> 2,4-dihydroxy-6-propylbenzoic acid (atypical) 1 1 O=C(O)C1=C(O)C=C(O)C=C1CCC -> 2,4-dihydroxy-cis-cinnamic acid (atypical) 1 1 O=C(O)/C=C\C1=CC=C(O)C=C1O -> 2,4-dihydroxyacetophenone (atypical) 1 1 OC1=CC(O)=CC=C1C(C)=O -> 2,4-dihydroxybenzyl alcohol (atypical) 1 1 OCc1ccc(O)cc1O -> 2,4R-dimethyl-docos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCC[C@@H](C)/C=C(C)/C(=O)O -> 2,4S,6S,8S,10S-pentamethyl-hexacos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\C(=O)O -> 2,4S,6S,8S,10S-pentamethyl-tetracos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)\C(=O)O -> 2,4S,6S-trimethyl-tetracos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)/C=C(C)\C(=O)O -> 2,5-dihydroxybenzoic (gentisic) acid (atypical) 1 0 -> 2,5-dihydroxycinnamic acid (atypical) 1 0 -> 2,6-diexohydroxy-1,8-cineole (atypical) 1 1 CC1(C)OC2(C)[C@@H](O)CC1C[C@H]2O -> 2,6-dihydroxy-4-(3-hydroxy-5-methylphenoxy)benzoic acid (atypical) 1 1 CC1=CC(O)=CC(OC2=CC(O)=C(C(O)=C2)C(O)=O)=C1 -> 2,6-dihydroxybenzoic acid (atypical) 1 0 -> 2,9-deacetyltaxacustone (atypical) 1 1 C=C1C2C(CC[C@@H]1O)[C@@H](O)[C@H](O)C1=C(C)C(=O)C[C@@]1(C(C)(C)O)[C@H]2O -> 2-(1,2-dihydroxy-ethoxy)-D-glycerol (atypical) 1 1 OCC(CO)OC(O)CO -> 2-(2,4-dihydroxyphenyl)acetonitrile (atypical) 1 1 N#CCC1=C(O)C=C(O)C=C1 -> 2-(2-acryloylethyl)carbamic acid (atypical) 1 1 C=CC(=O)OCCNC(=O)O -> 2-(2-hydroxyphenyl)acetic acid (atypical) 1 1 O=C(O)Cc1ccccc1O -> 2-(3-hydroxybutyl)-1,3-dimethyl-5-oxocyclohex-3-ene-1-carboxylic acid (atypical) 1 1 CC(C(CCC(O)C)C(C)=C1)(C(O)=O)CC1=O -> 2-(3-hydroxyphenyl)-ethanol (atypical) 1 1 C1=C(O)C=CC=C1CCO -> 2-(4-(hydroxymethyl)-1,3-dioxolan-2-yl)propane-1,3-diol (atypical) 1 1 OCC(C1OCC(CO)O1)CO -> 2-(4-hydroxyphenyl)acetic acid (atypical) 1 1 OC1=CC=C(CC(O)=O)C=C1 -> 2-(4-hydroxyphenyl)acetonitrile (atypical) 1 1 OC1=CC=C(CC#N)C=C1 -> 2-(4’-hydroxyphenyl)-(E)-ethen-1-ol (atypical) 1 1 O/C=C/C1=CC=C(O)C=C1 -> 2-(4’-hydroxyphenyl)-(Z)-ethen-1-ol (atypical) 1 1 O/C=C\C1=CC=C(O)C=C1 -> 2-(7H-purin-6-ylamino)ethanol (atypical) 1 1 OCCNc1ncnc2[nH]cnc12 -> 2-adamantylethanol (atypical) 1 1 OCCC2C1CC3CC(C1)CC2C3 -> 2-amino-17-methylgentriaconta-4,17-diene-1,3-diol (atypical) 1 1 CCCCCCCCCCCC/C=C(C)/CCCCCCCCCCC/C=C/C(O)C(N)CO -> 2-amino-2-deoxy-2-C-methyl-pentonic acid (2-amino-2-methyl-3,4,5-trihydroxypentanoic acid) (atypical) 1 1 OC(C(CO)O)C(C)(N)C(O)=O -> 2-amino-3-bromo-5-(trifluoromethyl)phenol (atypical) 1 1 BrC1=CC(C(F)(F)F)=CC(O)=C1N -> 2-amino-3-hydroxycyclopent-2-enon (atypical) 1 1 N/C1=C(O)/CCC1=O -> 2-amino-6-methyldec-6-en-1-ol (atypical) 1 1 CCC/C=C(C)/CCC[C@@H](N)CO -> 2-amino-glyceraldehyde diacetal (atypical) 1 1 OC(O)C(N)CO -> 2-aminopropanol (atypical) 1 1 CC(N)CO -> 2-bromo-4-(trifluoromethyl)aniline (atypical) 1 1 BrC1=CC(C(F)(F)F)=CC=C1N -> 2-butenoic acid (atypical) 1 1 C/C=C/C(=O)O -> 2-chloroadenine (atypical) 1 1 Nc1nc(Cl)nc2[nH]cnc12 -> 2-cyanoethanol (atypical) 1 1 N#CCCO -> 2-deoxypentitol (atypical) 1 1 OCCC(C(CO)O)O -> 2-desoxy-α-ecdysone (atypical) 1 1 C[C@H]([C@H](O)CCC(C)(O)C)[C@H]1CC[C@]2(O)[C@]1(C)CCC3C2=CC([C@H]4[C@]3(C)CC[C@H](O)C4)=O -> 2-dodecanoyl-3-hydroxy-docosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCC)C(=O)O -> 2-hydroxy-1,4-benzoxazine-3(2H)-one (atypical) 1 1 C1=CC=C2C(=C1)NC(=O)C(O2)O -> 2-hydroxy-1-phenylethan-1-one (atypical) 1 1 O=C(CO)c1ccccc1 -> 2-hydroxy-2-(4-hydroxyphenyl)acetonitrile (atypical) 1 1 OC1=CC=C(C(C#N)O)C=C1 -> 2-hydroxy-2-adamantylethanol (atypical) 1 1 OCCC2(O)C1CC3CC(C1)CC2C3 -> 2-hydroxy-2-methylbutanenitrile (atypical) 1 1 CC(O)(C#N)CC -> 2-hydroxy-21-methyltricosanoic acid (atypical) 1 1 CCC(C)CCCCCCCCCCCCCCCCCCC(O)C(=O)O -> 2-hydroxy-3-methylbut-2-enenitrile (atypical) 1 1 O/C(C#N)=C(C)\C -> 2-hydroxy-cis-17-hexacosenoic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCCCCCCCCCCC(O)C(=O)O -> 2-hydroxy-methyl-propiononitrile (atypical) 1 1 CC(O)(C#N)C -> 2-hydroxyacrylaldehyde (atypical) 1 1 C=C(O)C=O -> 2-hydroxygypsogenin (atypical) 1 1 C[C@@]1(C=O)[C@@H](O)[C@@H](O)C[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CCC12 -> 2-hydroxyheptadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCC/C=C/C(O)C(=O)O -> 2-hydroxynaringenin (atypical) 1 1 O=C1C[C@](C2=CC=C(O)C=C2)(O)OC3=CC(O)=CC(O)=C13 -> 2-hydroxynervonic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCCCCCCCCC(O)C(=O)O -> 2-hydroxyoctadeca-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCC/C=C/C(O)C(=O)O -> 2-hydroxyoleic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCCC(O)C(O)=O -> 2-methyl-3-hydroxy-4-methoxy-pentanoic acid (atypical) 1 1 CC(OC)C(O)C(C)C(O)=O -> 2-methyl-hypoxanthine (atypical) 1 1 Cc2nc1[nH]cnc1c(=O)[nH]2 -> 2-methyl-icos-2E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC/C=C(C)/C(=O)O -> 2-methylbutane-1,2,3,4-tetraol (atypical) 1 1 CC(CO)(C(CO)O)O -> 2-methylpent-2-en-1-ol (atypical) 1 1 CC/C=C(C)/CO -> 2-metyl-3-buten-2-ol (atypical) 1 1 C=CC(C)(C)O -> 2-metyl-oxazoline (atypical) 1 1 N=C(C)O -> 2-nonyl-4,6-dihydroxybenzoic acid (atypical) 1 1 OC1=CC(O)=CC(CCCCCCCCC)=C1C(O)=O -> 2-octenoic acid (atypical) 1 1 CCCCC/C=C/C(=O)O -> 2-oxindole-3-acetate (atypical) 1 0 -> 2-phenyl-4-hydroxy-6-methylchromane (atypical) 1 1 CC1=CC2=C(OC(C3=CC=CC=C3)CC2O)C=C1 -> 2-phenylethanamine (atypical) 1 1 NCCc1ccccc1 -> 2-sulfomalonic acid (atypical) 1 1 O=C(O)C(OS(=O)(O)=O)C(O)=O -> 2-trimethylsilyl-ethanol (atypical) 1 1 C[Si](C)(C)CCO -> 2-[(R)-1-carboxyethylamino]ethyl phosphonate (atypical) 1 1 OP(OCCN[C@@H](C(O)=O)C)=O -> 20(30)-en-quinovic acid (atypical) 1 1 O[C@H](C(C)(C1CC[C@@]([C@](CC[C@@](CC2)3C(O)=O)4C(O)=O)5C)C)CC[C@]1(C)[C@@]5([H])CC=C4[C@]3([H])[C@@H](C)C2=C -> 20,25-dihydroxy-3,4-seco-5α-dammar-4(28),23-dien-3-oic acid (atypical) 1 1 C=C(C)[C@@H]3CC[C@]2(C)C(C[C@@H](O)C1C([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]12C)[C@@]3(C)CCC(=O)O -> 20R,24R-24,25-epoxy-3β,11β,15-trihydroxy-9,19-cyclolanost-7-en-16,23-dione (atypical) 1 1 C[C@H](CC([C@H](O1)C1(C)C)=O)[C@H]2C(C(O)[C@@]3([C@@]2(C[C@@H]([C@]45C3=CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O)O)C)C)=O -> 20R,24R-3β,11β,24,25-tetrahydroxy-9,19-cyclolanost-7-en-16,23-dione (atypical) 1 1 C[C@H](CC([C@H](O)C(C)(C)O)=O)[C@H]1C(C[C@@]2([C@@]1(C[C@@H]([C@]34C2=CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O)C)C)=O -> 20R,24S-3β,16β,25-trihydroxy-20,24-epoxy-9,19-cyclolanost-6-one (atypical) 1 1 CC(C)([C@]12[H])[C@@H](O)CC[C@]2(C3)C43CC[C@]5(C)[C@@H]([C@](C)(O6)CC[C@H]6C(C)(O)C)[C@@H](O)C[C@](C)5[C@]4([H])CC1=O -> 20R-18,20-epoxystrophanthidin (atypical) 1 1 O[C@@]12[C@H](CC[C@@]3(O)[C@]4(C=O)CC[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@@]6(COC(C6)=O)[C@H]5CC2 -> 20R-protopanaxadiol (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@](CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@@]4([H])[C@@]3(C)CC[C@@]4([C@](CC/C=C(C)/C)(C)O)[H])([H])C1(C)C -> 20S,24R-epoxy-dammaran-3β,6α,12β,25-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O5)CC[C@@H]5C(C)(O)C)CC[C@](C)4[C@@](C)3C[C@H](O)C12 -> 20S-18,20-epoxycannogenin (atypical) 1 1 O[C@@]12[C@H](CC[C@@]3([H])[C@]4(C=O)CC[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@]6(COC(C6)=O)[C@H]5CC2 -> 20S-18,20-epoxystrophanthidin (atypical) 1 1 O[C@@]12[C@H](CC[C@@]3(O)[C@]4(C=O)CC[C@H](O)C3)[C@@H]4CC[C@@]15CO[C@]6(COC(C6)=O)[C@H]5CC2 -> 21-hydroxydocosa-4Z,7Z,10Z,13Z,16Z,19Z-hexaenoic acid (atypical) 1 1 CC(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(O)=O -> 21-hydroxydocosa-8E,11E,14E-trienoic acid (atypical) 1 1 O=C(O)CCCCCC/C=C/C/C=C/C/C=C/CCCCCC(O)C -> 21-hydroxysolasodine (atypical) 1 1 C[C@@H]1CC[C@]2(NC1)[C@@H](CO)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6)O2 -> 21S,22S,23R,3β,21α,22β,30-tetrahydroxy-21,23-epoxycycloart-24-ene (atypical) 1 1 CC(C)=C[C@H]1O[C@@H](O)[C@@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)[C@@H]1O -> 21β-hydroxysaikogenin G (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)[C@@H](O)C6 -> 22,23-dihydroxyergosta-4,6,8(14)-trien-3-one (atypical) 1 1 O=C1CC[C@@]2(C)C(C=CC3=C(CC[C@@H]4[C@@H](C(C(O)[C@H](C)C(C)C)O)C)[C@]4(C)CC[C@@]32[H])=C1 -> 22,25-diepisolasodine (atypical) 1 1 C[C@@H]1CN[C@]2(CC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6)O2 -> 22,25-epoxyfurost-5-en-27-ol (atypical) 1 1 C[C@H]5C4C(CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)C[C@]56CCC(C)(CO)C6 -> 22-hydroxy-16-deoxoeucosterol (atypical) 1 1 CCC(=O)[C@H]5O[C@@]4(CC[C@@]3(C)C2CCC1[C@@](C)(CO)[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)[C@H](C)[C@H]5O -> 22-oxo-olean-11,13(18)-dien-3β-ol-30-oic acid (atypical) 1 1 CC(C)([C@](CC[C@@]([C@](CC[C@@]12C)3C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C=CC3=C2C[C@](C(O)=O)(C)CC1=O -> 22E,24R-3-hydroxy-24-methylcholesta-5,22-diene (atypical) 1 1 C[C@@H]([C@@H](CC1)[C@](CC2)(C)C1C(CC3)C2[C@]4(C)C3C[C@@H](O)CC4)/C=C/[C@H](C)C(C)C -> 22α,25R-spirosol-5-en-3β,12β,27-triol (atypical) 1 1 [H][C@]1(O[C@@]2(NC[C@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H] -> 22α,25R-spirosol-5-en-3β,12β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(NC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H] -> 22α-hydroxysaikogenin G (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@@H](O)[C@]6(CO5)[C@H]4CC(C)(C)C[C@@H]6O -> 23,11(13)-guaiatreiene-12,6-olide-2-one (atypical) 1 1 C=C1C(O[C@H]2[C@H]1CCC(C)=C3C(C(O)=C([C@@]32C)C)=O)=O -> 23,24-dihydroxyneoruscogenin (atypical) 1 1 C=C6CO[C@@]5(O[C@H]4C[C@H]3[C@@H]2C/C=C\1C[C@@H](O)C[C@@H](O)[C@]1(C)[C@H]2CCC3(C)C4[C@@H]5C)C(O)C6O -> 23-amino-4-oxo-6,9,12,15,18,21-hexaoxa-3-azatricosanol (atypical) 1 1 NCCOCCOCCOCCOCCOCCOCC(=O)O -> 23-amino-tetracosane-2,3,22-triol (atypical) 1 1 CC(N)C(O)CCCCCCCCCCCCCCCCCCC(O)C(C)O -> 23-hydroxy-demissidine (atypical) 1 1 C[C@H]6C[C@H](O)C5[C@@H](C)C4C(CC3C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)N5C6 -> 23-hydroxytormentic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> 23-oxo-30-norolean-12-en-3α,20α-diol-28-oic acid (atypical) 1 1 C[C@@]1(C=O)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 23-oxo-olean-12-en-3α,30-diol-28-oic acid (atypical) 1 1 O[C@@H]1CC[C@]2(C([C@]1(C)C=O)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4C[C@@](CO)(CC5)C)C(O)=O)C)C)C -> 23-oxo-olean-12-en-3α-ol-28,29-dioic acid (atypical) 1 1 C[C@@]1(C=O)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 23-oxorotungenic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C=O -> 23S-17,23-epoxy-27-norlanost-8-en-3β,15β,24,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4([C@H](O)C[C@]([C@]4(CC3)C)(O5)[C@H](C)C[C@H]5C(O)CC)C)CC[C@@]12[H] -> 23S-17,23-epoxy-3β,27,28-trihydroxy-27-norlanost-8-en-24-one (atypical) 1 1 [H][C@]12[C@@](CO)(CO)[C@@H](O)CC[C@]1(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C[C@H]5C(CC)=O)C)CC2 -> 24,25-epoxyergosta-5-en-3β-ol (atypical) 1 1 C[C@H](CCC(C1(C)C)(O1)C)[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC=C5[C@]4(C)CC[C@H](O)C5 -> 24-hydroxychiisanogenin (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H]4[C@H]5[C@](CC[C@@H](C(CO)=C)[C@]5(C)[C@H](O)CC(O4)=O)(C)[C@]3(C)CC2)=O -> 24-hydroxyterminolic acid (atypical) 1 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5(CO)CO)(C)C -> 24-methyldesmosterol (atypical) 1 1 C[C@H](CC/C(C)=C(C)\C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC=C4[C@]3(C)CC[C@H](O)C4 -> 24-methylenecholesterol (atypical) 1 1 CC(C)C(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C -> 24-oxorotundioic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C(O)=O -> 24-oxotormentic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(C=O)C -> 24-peroxy-5α-dammar-25-en-3β,12β,20S-triol (atypical) 1 1 C=C(C)C(CC[C@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C)OO -> 24R-ethyl-5α-cholest-7-en-3β-ol (atypical) 1 1 CC(C)[C@H](CC)CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> 24β-ethylcholesta-5,22,25-trien-3β-ol (atypical) 1 1 C[C@H](C=C[C@H](CC)C(C)=C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> 25-al-olean-18-en-30-oic acid (atypical) 1 1 C[C@]1(C)[C@@H](O)CC[C@@]2(C=O)C1CC[C@]5(C)C2CCC4/C3=C/[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]45C -> 25-anhydrocimigenol (atypical) 1 1 C[C@@H]1C[C@@H]2[C@@H](C(C)=C)O[C@@]3(O2)[C@H]1[C@@]4(C)CC[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)[C@H]3O -> 25-phenylpentacosanoic acid (atypical) 1 1 O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1 -> 25epi-ruizgenin (atypical) 1 1 C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4C[C@@H](O)[C@@H]6[C@]5(C)CC[C@H](O)C6)O2 -> 25R-17,23-epoxy-3β,23S,30,31-tetrahydroxy-lanost-8-en-26-oate 23,26-lactone (atypical) 1 1 [H][C@]12[C@@](CO)(CO)[C@@H](O)CC[C@]1(C)C3=C([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@H]5C)OC[C@@]5(O6)C[C@@H](C)C6=O)C)CC2 -> 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-12-one (atypical) 1 1 C[C@@H](CO)CC[C@]5(O)OC4CC3C2CCC1C[C@@H](O)[C@H](O)C[C@]1(C)C2CC(=O)[C@]3(C)C4[C@H]5C -> 25R-2α,3β,22,26-tetrahydroxy-5α-spirostan-9-en-12-one (atypical) 1 1 C[C@@H](CO)CC[C@]5(O)OC4CC3C2CCC1C[C@@H](O)[C@H](O)C[C@]1(C)/C2=C\C(=O)[C@]3(C)C4[C@H]5C -> 25R-5α-furostan-2α,3β,26-triol (atypical) 1 1 C[C@H]1[C@H]2[C@@H](OC1CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5 -> 25R-5α-furostan-3β,6β,22α,26-tetrol (atypical) 1 1 [H][C@]1(O[C@@](CC[C@@H](C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-5α-spirostan-1α,3β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)C[C@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25R-5α-spirostan-2α,3β,12β-triol (atypical) 1 1 CC1CCC6(CC1)CC5CC4C3CCC2C[C@@H](O)[C@H](O)C[C@]2(C)C3C[C@@H](O)[C@]4(C)C5[C@H]6C -> 25R-5α-spirostan-3β,12α-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@H](O)[C@]4(C)[C@]13[H] -> 25R-5α-spirostan-3β,12β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H] -> 25R-5α-spirostane-2α,3β,5-triol (atypical) 1 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC[C@]6(O)[C@]5(C)C[C@@H](O)[C@H](O)C6)O2 -> 25R-5β-furost-20(22)-en-2β,3β,26-triol (atypical) 1 1 [H][C@]1(OC(CC[C@@H](C)CO)=C2C)C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)[C@@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-5β-spirostan-3β,24S-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)[C@@H](O)C2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25R-furost-4-en-3-one (atypical) 1 1 C[C@@H](CO)CCC5(O)O[C@H]4CC3C2CC/C1=C/C(=O)CC[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C -> 25R-furost-4-en-3β,22,26-triol (atypical) 1 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CCC5[C@]4(C)CC[C@H](O)C=5 -> 25R-furost-5-en-3β,14,22,26-tetrol (atypical) 1 1 C[C@H]1[C@@H]2[C@H](CC3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@@H](C)[CH2]O)O -> 25R-furost-5-en-3β,17α,22α,26-tetrol (atypical) 1 1 C[C@@H]1[C@@](CC[C@H](CO)C)(O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4CC[C@@]3([C@]21O)C)C)O)O -> 25R-furostan-1β,3β,4β,5β,22,26-hexol (atypical) 1 1 [H][C@]1(OC(CC[C@@H](C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-furostan-2α,3β,26-triol (atypical) 1 1 [H][C@]1(OC(CC[C@@H](C)CO)[C@H]2C)C[C@@]3([H])[C@]4([H])CCC5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25R-spirost-5-en-3β,12α-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@H](O)[C@]4(C)[C@]13[H] -> 25R-spirost-5-en-3β,17,24R-triol (atypical) 1 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(OC[C@@H](C)[C@H](O)C6)O2 -> 25S-5α-spirostan-1β,3α-diol (atypical) 1 1 C[C@@H]1CCC6(OC1)OC5CC4C3CCC2C[C@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> 25S-furost-4-en-3β,22,26-triol (atypical) 1 1 C[C@H]1[C@H]2[C@@H](OC1(O)CC[C@@H]([CH2]O)C)C[C@@H]3[C@]2(C)CC[C@H]4[C@H]3CCC5[C@]4(C)CC[C@H](O)C=5 -> 25S-furost-5-en-3β,14α,22,26-tetrol (atypical) 1 1 C[C@H]1[C@@H]2[C@H](C[C@]3(O)[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)OC1(CC[C@H](C)[CH2]O)O -> 25S-furost-5-en-3β,22α,26,27-tetrol (atypical) 1 1 [H][C@]1(O[C@@](CC[C@H](CO)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 25S-spirost-5-en-3β,17α,27-triol (atypical) 1 1 [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1(O)[C@H](C)[C@]6(OC[C@H](CO)CC6)O2 -> 25S-spirost-5-en-3β,22α,26,27-tetrol (atypical) 1 1 [H][C@]1(O[C@@]2(O[CH](O)[C@H](CO)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25S-spirostan-3β-ol (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CCC6([H])C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> 25S-spirostane-3β,5β,6α-triol (atypical) 1 1 C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4C[C@@H](O)[C@@]6(O)[C@]5(C)CC[C@H](O)C6)O2 -> 26-deoxyactein aglycon (atypical) 1 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](OC(C)=O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@H]8[C@](CO2)(C)O8 -> 27-oxo-1,3R-octacosanediol (atypical) 1 1 CC(=O)CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CCO -> 27-oxoursolic acid (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C=O)4[C@@](C)3CCC2C1(C)C -> 28,22R-carbonyloxy-hopan-17,24-diol-30-oic acid (atypical) 1 1 C[C@]1(CO)C(CC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(CC6=O)CC[C@H]([C@]6(C(O)=O)C)[C@]5(O)CC[C@](C)4[C@@](C)3CCC12)=O -> 29-(4-hydroxyphenyl)-3S-methoxy-4R-methylnonacosane-9R,11S-diol (atypical) 1 1 CC[C@@H]([C@@H](CCCC[C@H](C[C@H](CCCCCCCCCCCCCCCCCCc1ccc(O)cc1)O)O)C)OC -> 2E,4S,6S,8S-tetramethylhexadec-2-enoic acid (atypical) 1 1 CCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(C)/C(=O)O -> 2E,4S,6S,8S-tetramethyltriacont-2-enoic acid (atypical) 1 1 OC(/C(C)=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCCCCCC)=O -> 2R,3-dihydroxy-tetracos-17Z-enoic acid (atypical) 1 1 O=C(O)[C@H](O)C(O)CCCCCCCCCCCCC/C=C\CCCCCC -> 2R,3R,4S,5S-tetrahydroxypyrrolidine (atypical) 1 1 O[C@H]1N[C@@H](O)[C@@H](O)[C@H]1O -> 2R,3S-5,7,8,4'-tetrahydroxydihydroflavanol (atypical) 1 1 OC1=CC=C(C=C1)[C@@H]2[C@@H](O)CC3=C(O2)C(O)=C(O)C=C3O -> 2R,5S-2-((E)-1-hydroxyprop-1-en-2-yl)-5-methylcyclohexanone (atypical) 1 1 O=C1[C@@H](/C(C)=C/O)CC[C@H](C)C1 -> 2R-5,7,8,4'-tetrahydroxy-flavanone (atypical) 1 1 O=C1C[C@H](C2=CC=C(O)C=C2)OC3=C1C(O)=CC(O)=C3O -> 2R-hydroxy-heneicos-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> 2R-hydroxy-heptadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> 2R-hydroxy-icos-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCCCC/C=C/[C@@H](O)C(O)=O -> 2R-hydroxyheneicosanoic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC[C@@H](O)C(O)=O -> 2R-hydroxyoctadec-3E-enoic acid (atypical) 1 1 CCCCCCCCCCCCCC/C=C/[C@@H](O)C(=O)O -> 2S,16R,17S,21R-tetrahydroxyhexacosanoic acid (atypical) 1 1 CCCCC[C@@H](O)CCC[C@H](O)[C@H](O)CCCCCCCCCCCCC[C@H](O)C(O)=O -> 2S,4S,6S,8S-tetramethyl-lignoceric acid (atypical) 1 1 O=C(O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC -> 2S,4S,6S-trimethyl-lignoceric acid (atypical) 1 1 O=C(O)[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC -> 2S,4S-dimethyl-behenic acid (atypical) 1 1 O=C(O)[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCCC -> 2S-amino-10-((1R,2R)-2-decylcyclopropyl)decane-1,3R-diol (atypical) 1 1 N[C@H]([C@@H](CCCCCCC[C@@H]1C[C@H]1CCCCCCCCCC)O)CO -> 2S-amino-11-phenylundecane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCCCCCCC1=CC=CC=C1)O)O)CO -> 2S-amino-13-phenyltridecane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCCCCCCCCC1=CC=CC=C1)O)O)CO -> 2S-amino-6-phenylhexane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCC1=CC=CC=C1)O)O)CO -> 2S-amino-8-phenyloctane-1,3S,4R-triol (atypical) 1 1 N[C@H]([C@@H]([C@@H](CCCCC1=CC=CC=C1)O)O)CO -> 2S-hydroxy-4-oxopentanoic acid (atypical) 1 1 CC(C[C@H](O)C(O)=O)=O -> 2S-phenylpropanoic acid (atypical) 1 1 C[C@@H](C1=CC=CC=C1)C(O)=O -> 2α,3α,19α,23-tetrahydroxyolean-12-ene-28-oic acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O -> 2α,3β,19α-trihydroxyolean-12-ene-24,28-dioic acid (atypical) 1 0 -> 2α,3β,19α-trihydroxyurs-12-ene-24,28-dioic acid (atypical) 1 0 -> 2α,3β,23-trihydroxyurs-12,19-dien-28-oic acid (atypical) 1 1 CC1=C(C)[C@H]2C3=CC[C@H]4[C@](C[C@@H][C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C)(C)[C@]3(C)CC[C@@]2(C(O)=O)CC1 -> 2α,3β-(22R)-cholestane-6-one-2,3,22-triol (atypical) 1 1 CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC(C4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> 2α,7,12-trihydroxykessane (atypical) 1 1 C[C@@H]1C[C@H](O)C2C1C[C@@]3(O)CC[C@@]2(C)OC3(C)CO -> 2α,7,8β-trihydroxykessane (atypical) 1 1 C[C@@H]1C[C@H](O)C2C1C[C@@]3(O)[C@H](O)C[C@@]2(C)OC3(C)C -> 2α,7-dihydroxykessane (atypical) 1 1 C[C@@H]1C[C@H](O)C2C1C[C@@]3(O)CC[C@@]2(C)OC3(C)C -> 2α-hydroxy-11α,13-dihydro-1-epi-inuviscolide (atypical) 1 1 C=C1C[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@H]1[C@@H](O)C[C@@]2(C)O -> 2β,23-dihydroxy-acacic alcohol (atypical) 1 1 C[C@]12C[C@H](O)[C@H](O)[C@](CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)C5 -> 3',4',5,6,7-pentahydroxyisoflavone (atypical) 1 1 O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)c(O)c(O)c12 -> 3',4',6,7-tetrahydroxyisoflavone (atypical) 1 1 OC1=CC=C(C2=COC3=CC(O)=C(O)C=C3C2=O)C=C1O -> 3',4'-dihydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=C(C(O)=C3)O -> 3',4'-dihydroxy-6-methylflavanone (atypical) 1 1 CC1=CC2=C(C=C1)OC(CC2=O)C3=CC=C(C(O)=C3)O -> 3',4'-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=CC=C2)C3=CC=C(C(O)=C3)O -> 3',4'-dihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C(O)=C3)O -> 3'-amino-3'-deoxy-N(6),N(6)-dimethyladenosine (atypical) 1 1 CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O -> 3'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=CC(O)=C3 -> 3'-hydroxyflavanol (atypical) 1 1 OC1=CC(C2CC(C3=C(O2)C=CC=C3)O)=CC=C1 -> 3'-hydroxyphloretin (atypical) 1 1 O=C(C1=C(C=C(C=C1O)O)O)CCC2=CC(O)=C(O)C=C2 -> 3'-methoxy-5,7,4'-trihydroxy-flavanone (atypical) 1 1 O=C1CC(C2=CC=C(O)C(OC)=C2)OC3=C1C(O)=CC(O)=C3 -> 3'R-hydroxymarmesin (atypical) 1 1 O=C1OC2=CC3=C([C@@H](O)[C@@H](C(O)(C)C)O3)C=C2C=C1 -> 3,3',4,4'-tetrahydroxy-μ-truxinic acid (atypical) 1 1 O=C(O)[C@@H]1[C@@H](C(=O)O)[C@@H](c2ccc(O)c(O)c2)[C@@H]1c1ccc(O)c(O)c1 -> 3,3',4,9,9'-pentahydroxy-4'7-epoxy-5',8-lignan (atypical) 1 1 OCCCC1=CC(O)=C2C(C(CO)[C@@H](C3=CC(OC)=C(O)C=C3)O2)=C1 -> 3,4'-dihydroxyflavone (atypical) 1 1 O=C1C(O)=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O -> 3,4-dehydro-5-carboxystrictosidine aglycon (atypical) 1 1 C=C[C@@H]1[C@@H](C(C(O)=O)=CO[C@H]1O)CC2=N[C@H](C(O)=O)Cc(c2[nH]3)c4c3cccc4 -> 3,4-dehydro-6-hydroxymellein (atypical) 1 1 Cc2cc1cc(O)cc(O)c1c(=O)o2 -> 3,4-difluorobenzoic alcohol (atypical) 1 1 FC1=C(F)C=C(CO)C=C1 -> 3,4-dihydro-3-methoxyasperuloside aglycon (atypical) 1 0 -> 3,4-dihydroaucubin (atypical) 1 0 -> 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoic acid (atypical) 1 1 C/C(C)=C\CC1=CC(C(O)=O)=CC(O)=C1O -> 3,4-dihydroxy-6-(3',4'-dihydroxy-E-styryl)-2-pyron (atypical) 1 1 O=C1C(O)=C(O)C=C(/C=C/C2=CC=C(O)C(O)=C2)O1 -> 3,4-dihydroxy-6-(4'-hydroxy-E-styryl)-2-pyron (atypical) 1 1 O=C1C(O)=C(O)C=C(/C=C/C2=CC=C(O)C=C2)O1 -> 3,4-dihydroxyacetophenone (atypical) 1 1 O=C(C)C1=CC=C(O)C(O)=C1 -> 3,4-dihydroxyallylbenzene (atypical) 1 1 C=CCc1ccc(O)c(O)c1 -> 3,4-dihydroxybenzaldehyde (atypical) 1 1 O=Cc1ccc(O)c(O)c1 -> 3,4-dihydroxybenzoic acid, protocatehuic acid (atypical) 1 1 OC1=C(O)C=C(C(O)=O)C=C1 -> 3,4-dihydroxyphenyl-1,2-ethanediol (atypical) 1 0 -> 3,4-hydroxy-6-(3'-hydroxy-4'-methoxy-E-styryl)-2-pyron (atypical) 1 1 O=C1C(O)=C(O)C=C(/C=C/C2=CC=CC(O)=C2)O1 -> 3,4-secogypsogenic acid (atypical) 1 1 C[C@@]1([C@@H](CC[C@@]2([C@@H]1CC=C3[C@]2(CC[C@@]4([C@H]3CC(C)(CC4)C)C(O)=O)C)C)C(C(O)=O)=C)CCCO -> 3,5,5-trimethyl-4-hydroxy-ethylcyclohexa-2-en-1-one (atypical) 1 1 C/C1=C/C(=O)CC(C)(C)C1CCO -> 3,5,5-trimethylcyclohex-3-en-1-ol (atypical) 1 1 CC1=CC(C)(C)CC(O)C1 -> 3,5,7-trihydroxy-coumarin (atypical) 1 1 O=c2oc1cc(O)cc(O)c1cc2O -> 3,5-dichlorobenzene-1,2-diol (atypical) 1 1 OC1=CC(Cl)=CC(Cl)=C1O -> 3,5-dihydroxybenzyl alcohol (atypical) 1 1 OCc1cc(O)cc(O)c1 -> 3,6,2'-trihydroxyflavonol (atypical) 1 1 O=C1C2=CC(O)=CC=C2OC(C3=C(C=CC=C3)O)=C1O -> 3,6-diphenylbenzene-1,2,4-triol (atypical) 1 1 OC1=C(C2=CC=CC=C2)C(O)=CC(C3=CC=CC=C3)=C1O -> 3,7,11,15,19,23,27,31-octamethyldotriacontanol (atypical) 1 1 CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCO -> 3,7,12,20(S)-tetrahydroxy-dammar-5,24-diene (atypical) 1 1 C/C(C)=C\CC[C@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3[C@@]/2(C)CC[C@H](O)[C@](C)(C)C2=C\[C@H](O)[C@]34C -> 3,7-dimethyl-1,2,6,7-tetrahydroxy-oct-3(10)-ene (atypical) 1 1 CC(O)(C)C(O)CCC(C(O)CO)=C -> 3,7-dimethyl-3,8-dihydroxy-oct-1-ene (atypical) 1 1 C=CC(C)(O)CCCC(C)CO -> 3,7-dimethyloct-1-ene-3,6,7-triol (atypical) 1 1 C=CC(C)(O)CCC(C(C)(O)C)O -> 3-(3,3-dichloro-2-hydroxypropyl)-6-methoxy-8-hydroxy-1H-2-benzopyran-1-one (atypical) 1 1 OC1=C2C(C=C(CC(O)C(Cl)Cl)OC2=O)=CC(OC)=C1 -> 3-(3,4-dichlorophenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC(Cl)=C(Cl)C=C1 -> 3-(3-hydroxyphenyl)propanoic acid (atypical) 1 1 O=C(O)CCc1cccc(O)c1 -> 3-(4-chlorophenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(Cl)C=C1 -> 3-(4-fluorophenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(F)C=C1 -> 3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol (atypical) 1 1 COC1=C(C=CC(=C1)CC(CO)O)O -> 3-(4-hydroxyphenyl)-1-propanol (atypical) 1 1 C1=CC(=CC=C1CCCO)O -> 3-(4-methoxyphenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(OC)C=C1 -> 3-(4-methylphenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(C)C=C1 -> 3-(4-trifluoromethylphenyl)-propan-1-ol (atypical) 1 1 OCCCC1=CC=C(C(F)(F)F)C=C1 -> 3-(hydroxymethyl)-2-pentylphenol (atypical) 1 1 OC1=CC=CC(CO)=C1CCCCC -> 3-(methylthio)propanoic acid (atypical) 1 1 O=C(O)CCSC -> 3-acetyl-7-hydroxycoumarin (atypical) 1 1 CC(c(cc(ccc(O)c1)c1o2)c2=O)=O -> 3-aminobutyric acid (atypical) 1 1 CC(N)CC(O)=O -> 3-aminohexanol (atypical) 1 1 NCCCCCCO -> 3-aminopropan-1-ol (atypical) 1 1 C(CN)CO -> 3-aminopropanol= SMILES NCC{1}CO (atypical) 1 0 -> 3-dihydroalisol A (atypical) 1 1 OC1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(C)(O)C)CC[C@]34C)C1(C)C -> 3-epi-serratagenic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 3-hydroxy propanoic acid (atypical) 1 1 C(O)CC(O)=O -> 3-hydroxy-1,4-dimethoxy-9H-xanthen-9-one (atypical) 1 1 O=C1C(C=CC=C2)=C2OC3=C1C(OC)=CC(O)=C3OC -> 3-hydroxy-11α,12α-epoxyolenane-28,13β-olide (atypical) 1 1 C[C@]7(C)CCC56CC[C@@]4(C)[C@]2(C)CCC1[C@@](C)(C)[C@@H](O)CC[C@]1(C)C2[C@@H]3O[C@@H]3[C@]4(OC5=O)C6C7 -> 3-hydroxy-2-hydroxymethylanthraquinone (atypical) 1 1 O=C(C1=C2C=C(O)C(CO)=C1)C3=CC=CC=C3C2=O -> 3-hydroxy-2-methyl-5,6-dihydro-4-pyrone (atypical) 1 1 O=C1C(O)=C(C)OCC1 -> 3-hydroxy-2-methylbutanoic acid (atypical) 1 1 CC(O)C(C)C(O)=O -> 3-hydroxy-3-methylbutanol (atypical) 1 1 CC(C)(O)CC(=O)O -> 3-hydroxy-germacra-1(10)-en-6,12-olide (atypical) 1 1 C/C1=C\C[C@H](O)/C(C)=C/[C@H]([C@H]([C@@]2(C)[H])CC1)OC2=O -> 3-hydroxy-β-ionol (atypical) 1 1 CC1=C(/C=C/C(O)C)C(C)(C)CC(O)C1 -> 3-hydroxycoumarin (atypical) 1 1 C1=CC=C2C(=C1)C=C(C(=O)O2)O -> 3-hydroxyphytanol (atypical) 1 1 CC(CCCC(CCCC(CCCC(C)C)C)C)(O)CCO -> 3-hydroxyvaline (atypical) 1 1 CC(C)(O)C(N)C(=O)O -> 3-methoxy-4-hydroxy-phenol (atypical) 1 1 OC1=CC=C(O)C(OC)=C1 -> 3-methyl-acetobenzene-2,4-diol (atypical) 1 1 CC(C1=CC=C(O)C(C)=C1O)=O -> 3-methyl-but-3-en-1,2S-diol (atypical) 1 1 C=C(C)[C@H](O)CO -> 3-methylbut-2-en-1-ol (atypical) 1 1 C/C(C)=C/CO -> 3-methylbut-3-en-1-ol (atypical) 1 1 C=C(C)CCO -> 3-methylbutan-1,2,3,4-tetraol (atypical) 1 0 -> 3-methylindolyl glucosinolate aglycon (atypical) 1 1 O=S(O/N=C(S)/CC1=CNC2=CC=CC=C21)(O)=O -> 3-methylindolyl glucosinolate aglycon 2 (atypical) 1 1 S/C(C(N1)=C(C)C2=C1C=CC=C2)=N\OS(=O)([O-])=O -> 3-methylnaphthalene-1,6,8-triol (atypical) 1 1 OC1=CC(C)=CC2=C1C(O)=CC(O)=C2 -> 3-nitropropanol (atypical) 1 1 O=[N+]([O-])CCCO -> 3-oxo-1,25R-hexacosanediol (atypical) 1 1 C[C@H](O)CCCCCCCCCCCC(=O)CCO -> 3-oxo-isopolygalic-13(14)-ene-28-acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CCC3=C(CCC4[C@@]3(C)CCC3C(C)(C)C(=O)CC[C@@]34C)[C@]2(C)C1 -> 3-oxo-lup-20(29)-en-1β,11α-diol-28-oic acid (atypical) 1 1 CC1(C)C(C[C@@H](O)[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H])=O -> 3-oxo-α-ionol (atypical) 1 1 CC1=CC(CC(C)(C)C1/C=C/C(O)C)=O -> 3-oxohederagenin (atypical) 1 1 CC5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1CC[C@]23C)C4C5 -> 3-pentyl-1,2,5-benzenetriol (atypical) 1 1 CCCCCc1cc(O)cc(O)c1O -> 3-phenyl-1-(2,3,4,6-tetrahydroxyphenyl)propan-1-one (atypical) 1 1 O=C(CCc1ccccc1)c1c(O)cc(O)c(O)c1O -> 3-phenyl-1-propanol (atypical) 1 1 C1=CC=C(C=C1)CCCO -> 3-phenylpropanoic acid (atypical) 1 1 O=C(CCC1=CC=CC=C1)O -> 3-[2-hydroxyethyl]-4-hydroxymethyl-hex-4-en-oic acid (atypical) 1 1 C/C=C(CO)/C(CCO)CC(O)=O -> 30-hydroxyrotundic acid (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]4[C@@]5(O)C)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@H]5CO -> 30-norolean-12-en-3α,20α,23-triol-28-oic acid (atypical) 1 1 C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 30-norolean-12-en-3α,20α-diol-28-oic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 3a-oxa-3a-homo-6α,12β,20S-dihydroxydammar-3-one (atypical) 1 1 C/C(C)=C\CC[C@](C)(O)[C@H]1CC[C@]4(C)[C@@H]1[C@H](O)C[C@@H]3[C@@]2(C)CCC(=O)OC(C)(C)[C@@H]2[C@@H](O)C[C@]34C -> 3d-hexitol (atypical) 1 1 OCC(CC(C(CO)O)O)O -> 3d-hexonic acid (atypical) 1 1 OC(CC(C(CO)O)O)C(O)=O -> 3R,6R-3-methoxy-α-ionone (atypical) 1 1 CC1(C)[C@@H](/C=C/C(C)=O)C(C)=C[C@H](O)C1 -> 3R-desmethylvogeloside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@H](O)O1 -> 3R-hydroxy-2R-tetradecyldocosanoic (mycolic C36) acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)O -> 3R-hydroxy-undecanoic acid (atypical) 1 1 O=C(O)C[C@@H](O)CCCCCCCC -> 3R-phyllodulcin (atypical) 1 1 O=C1C2=C(O)C=CC=C2C[C@@](C3=CC(O)=C(OC)C=C3)([H])O1 -> 3R-thunberginol H (atypical) 1 1 OC1=C(C2=O)C(C[C@@](C3=CC=C(OC)C(OC)=C3)([H])O2)=CC=C1 -> 3S,11S-dihydroxy-palmitic acid (atypical) 1 1 CCCCC[C@H](O)CCCCCCC[C@H](O)CC(O)=O -> 3S-desmethylvogeloside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H](C=C)[C@]2([H])C[C@@H](O)O1 -> 3S-thunberginol H (atypical) 1 1 OC1=C(C2=O)C(C[C@](C3=CC=C(OC)C(OC)=C3)([H])O2)=CC=C1 -> 3α,11α-dihydroxy-lup-20(29)-en-28-oic acid (atypical) 1 1 C=C(C)[C@@H]4CC[C@]5(C(=O)O)CC[C@]3(C)C(C[C@@H](O)C2[C@@]1(C)CC[C@@H](O)[C@](C)(C)C1CC[C@]23C)C45 -> 3α,11α-dihydroxylup-23-al-20(29)-en-28-oic acid (atypical) 1 1 C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]12 -> 3α,23,29-trihydroxyolean-12-en-28-oic acid (atypical) 1 1 C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1 -> 3α-hydroxy-(Z)-24-methyl-5α-lanosta-8,23,25-trien-21-oic acid (atypical) 1 1 O[C@@H]1CC[C@@]2(C3=C(CC[C@H]2C1(C)C)[C@]4(C)CC[C@@H]([C@@]4(C)CC3)[C@@H](C/C=C(C(C)=C)\C)C(O)=O)C -> 3β,14α,20,27-tetrahydroxy-1-oxo-20R,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)C2CC[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 -> 3β,16α,23,28-tetrahydroxy-olean-11,13(18)-dien-30-oic acid (atypical) 1 1 C[C@]1(C(=O)O)CC[C@@]2(CO)C(=C3C=CC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)C1 -> 3β,16α,23α-epoxycucurbita-5,24-dien-ll-one (atypical) 1 1 C[C@]1(O)C[C@H](/C=C(C)\C)O[C@H]2[C@H]1[C@](CC([C@]3(C)[C@H]4CC=C5C3CCC(O)C5(C)C)=O)(C)[C@@]4(C)C2 -> 3β,16α,24-trihydroxyoleana-12-en-28-oic acid (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> 3β,16β,17α-trihydroxycholest-5-en-22-one (atypical) 1 1 CC(C)CCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C -> 3β,16β,23,28-tetrahydroxyolean-18-ene (atypical) 1 1 CC5(C)/C=C\4C3CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(CO)C1CC[C@@]2(C)[C@]3(C)C[C@H](O)[C@@]4(CO)C[C@@H]5O -> 3β,19α-dihydroxy-urs-12-en-24,28-dioic acid (atypical) 1 1 C[C@]1(C(O)=O)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 3β,20,27-trihydroxy-1-oxo-20R,22R-witha-5,24-dienolide (atypical) 1 1 CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)C2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1 -> 3β,20α,23-trihydroxy-30-nor-olean-12-en-28-oic acid (atypical) 1 1 C[C@]1(O)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2C1 -> 3β,21β,28-trihydroxyolean-12-en (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@@H](O)C[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 3β,23,27-trihydroxylup-20(29)-en-28-oic acid (atypical) 1 1 CC([C@@H]1CCC2(C(O)=O)CC[C@@]3(CO)[C@]4(C)CCC5[C@](C)(CO)[C@@H](O)CC[C@]5(C)C4CCC3C21)=C -> 3β,23-dihydroxy-lup-20(29)-en-28-oic acid (atypical) 1 1 C=C(C)[C@@H]4CCC5(C(=O)O)CC[C@@]3(C)C2CCC1C(CCC(O)[C@@]1(C)CO)C2CCC3C45 -> 3β,23-dihydroxyolean-12-en-28-oic acid (atypical) 1 1 CC1(CC[C@@]2(CC[C@@]3(C(C2C1)=CCC4[C@]5(CC[C@@H]([C@@](CO)(C5CC[C@]43C)C)O)C)C)C(O)=O)C -> 3β,4α-dihydroxy-23-norolean-12-en-28-oic acid (atypical) 1 1 C[C@@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C)C(CCC2[C@@]1(C)CC[C@H](O)[C@@](C)(O)C1CC[C@]23C)C4C5 -> 3β,4β-dihydroxy-7,8-dihydro-β-ionol (atypical) 1 1 C/C1=C(CCC(C)O)/C(C)(C)C[C@@H](O)[C@H]1O -> 3β,4β-dihydroxy-7,8-dihydro-β-ionone (atypical) 1 1 CC1=C(CCC(C)=O)C(C)(C)C[C@@H](O)[C@H]1O -> 3β,6α,16β-trihydroxy-9,19-cyclolanost-24-ene (atypical) 1 1 C/C(C)=C\CC[C@@H](C)[C@H]4[C@@H](O)C[C@@]5(C)C2C[C@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C -> 3β,6β,16β-trihydroxy-9,19-cyclolanost-24-ene (atypical) 1 1 C/C(C)=C\CC[C@@H](C)[C@H]4[C@@H](O)C[C@@]5(C)C2C[C@@H](O)C1[C@@](C)(C)[C@@H](O)CC[C@@]13C[C@@]23CC[C@]45C -> 3β,7β,15α-trihydroxyolean-12-en-28-oic acid (atypical) 1 1 CC1(C)CC[C@]2(C(O)=O)C[C@@H]([C@]3(C)C([C@@H]2C1)=CC[C@@H]4[C@@]5(C)CC[C@H](O)C([C@@H]5C[C@H](O)[C@]43C)(C)C)O -> 3β,7β,15β-trihydroxy-4,4,14-trimethyl-pregn-8-ene-11,20-dione (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)/C4=C([C@@H](O)C[C@@H]12)/[C@]3(C)[C@H](O)C[C@H](C(=O)O)[C@@]3(C)CC4=O -> 3β,7β,18,20,26-pentahydroxy-(20S)-dammar-24-ene (atypical) 1 1 CC1(C)[C@@H](O)CC[C@@]2(C)C1C[C@H](O)[C@]3(CO)C2CCC4([C@@](C)(CC/C=C(CO)\C)O)[C@]3(CCC4)C -> 3β,8β-dihydroxy-13-methoxyguaia-4(15),10(14)-dien-1α,5α,6β,11β-H-12,6-olide (atypical) 1 1 C=C(C[C@@H](O)C1[C@@H]2OC([C@H]1COC)=O)[C@@]3([H])[C@]2([H])C([C@@H](O)C3)=C -> 3β-hydroxy-13-epimanool (atypical) 1 1 C=C1CC[C@]2([H])[C@@](CC[C@H](O)C2(C)C)(C)[C@H]1CC[C@@](C)(C=C)O -> 3β-hydroxy-5α,14α-androst-8-en (atypical) 1 1 C[C@@]12CCCC1/C4=C(CC2)/[C@@]3(C)CC[C@H](O)CC3CC4 -> 3β-hydroxy-isopolygalic-13(14)-ene-28-acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CCC3=C(CCC4[C@@]3(C)CCC3C(C)(C)[C@@H](O)CC[C@@]34C)[C@]2(C)C1 -> 3β-hydroxy-isopolygalic-14(15)-ene-28-acid (atypical) 1 1 CC1(C)CC[C@]2(C(=O)O)CC=C3C(CCC4[C@@]3(C)CCC3C(C)(C)[C@@H](O)CC[C@@]34C)[C@]2(C)C1 -> 3β-hydroxy-olean-12-ene-23,28,30-trioic acid (atypical) 1 1 C[C@]5(C(=O)O)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1CC[C@]23C)[C@@H]4C5 -> 3β-hydroxy-solanascone (atypical) 1 1 C[C@@H]1[C@@H](O)C([C@H]2C[C@]3(C)[C@@]2(C)[C@]14CC[C@@H]3C4)=O -> 3β-hydroxy-solavetivone (atypical) 1 1 C[C@@H]1[C@@H](O)C(C=C(C)[C@]12CC[C@@H](C(C)=C)C2)=O -> 3′-azido-3′-deoxythymidine (atypical) 1 1 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-] -> 4"-hydroxyimperatorin (atypical) 1 1 O=C1OC2=C(OC/C=C(CO)\C)C3=C(C=CO3)C=C2C=C1 -> 4'-hydroxy-6-hydroxymethylflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(CO)C=C2)C3=CC=C(C=C3)O -> 4'-hydroxy-6-methylflavanone (atypical) 1 1 CC1=CC2=C(C=C1)OC(CC2=O)C3=CC=C(C=C3)O -> 4'-hydroxy-6-methylflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(C)C=C2)C3=CC=C(O)C=C3 -> 4'-hydroxyflavan-4(S)-ol (atypical) 1 1 OC1=CC=C(C=C1)C2C[C@@H](C3=C(O2)C=CC=C3)O -> 4'-hydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=CC=C2)C3=CC=C(C=C3)O -> 4,15,11,13-tetrahydro-8-epidesacylcynaropicrin (atypical) 1 1 C=C1C[C@@H](O)[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C[C@H](O)[C@H]3C -> 4,4'-dihydroxy-β-truxinic acid (atypical) 1 1 O=C(O)[C@@H]1[C@H](C(O)=O)[C@@H](C2=CC=C(O)C=C2)[C@H]1C3=CC=C(O)C=C3 -> 4,5,6-trihydroxy-2-methoxyhexanoic acid (atypical) 1 1 O=C(O)C(OC)CC(O)C(O)CO -> 4,5-dihydroblumenol (atypical) 1 1 C[C@@H](O)/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C -> 4,8,12,16,20-pentamethyltricosanol (atypical) 1 1 CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCO -> 4-(2-aminoethyl)phenol (atypical) 1 1 OC1=CC=C(CCN)C=C1 -> 4-(2-hydroxypropyl)phenol (atypical) 1 1 CC(O)Cc1ccc(O)cc1 -> 4-(2-nitroethyl)phenol (atypical) 1 1 O=[N+]([O-])CCC1=CC=C(O)C=C1 -> 4-(4-nitrophenylazo)aniline (atypical) 1 1 C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-] -> 4-(hydroxymethyl)-2,5,6-trimethylbenzene-1,3-diol (atypical) 1 1 CC1=C(O)C(CO)=C(C)C(C)=C1O -> 4-(t-butyl)-benzoic alcohol (atypical) 1 1 OCC1=CC=C(C(C)(C)C)C=C1 -> 4-amino-butanol (atypical) 1 1 NCCCC(O) -> 4-aminobutyric acid (atypical) 1 1 O=C(O)CCCN -> 4-aminopyrrolo[2,3-d]pyrimidine-5-carbonitrile (atypical) 1 1 N#CC1=CN=C2NC=NC(N)=C21 -> 4-azidobutanol (atypical) 1 1 OCCCCN=[N+]=[N-] -> 4-bromobenzoic acid (atypical) 1 1 O=C(O)c1ccc(Br)cc1 -> 4-Bromobenzyl alcohol (atypical) 1 1 OCc1ccc(Br)cc1 -> 4-Chlorobenzyl alcohol (atypical) 1 1 OCc1ccc(Cl)cc1 -> 4-chlorophenol (atypical) 1 1 Oc1ccc(Cl)cc1 -> 4-demethoxyumbilicaxanthone A (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(CC3=C(C2=O)C=C(O)C=C3O)C(O)=C1 -> 4-demethoxyumbilicaxanthone B (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(CC3=C(C2=O)C(C/C=C(C)\C)=C(O)C=C3O)C(O)=C1 -> 4-dihydrophaseic acid (atypical) 1 1 O=C(O)/C=C(C)\C=C\[C@@]1(O)[C@@]2(C)C[C@@H](O)C[C@]1(C)OC2 -> 4-fluorobenzoic alcohol (atypical) 1 1 FC1=CC=C(CO)C=C1 -> 4-hydroxy-15′-carboxylfarnesyltoluquinol (atypical) 1 1 C/C(CC/C=C(C)/CC/C=C(C)\C(O)=O)=C\CC1=CC(O)=C(C)C=C1O -> 4-hydroxy-2-isopropylidene-5-methyl-3(2H)-furanone (atypical) 1 1 CC(C)=c1oc(C)c(O)c1=O -> 4-hydroxy-2R,3R-epoxy-3-methylbutyronitrile (atypical) 1 1 N#C[C@@H](O1)[C@@]1(C)CO -> 4-hydroxy-3-(3-methyl-2-butenyl)benzoic acid (atypical) 1 1 C/C(C)=C\Cc1cc(C(=O)O)ccc1O -> 4-hydroxy-3-methylbut-2Z-ene nitrile (atypical) 1 1 N#C/C=C(C)\CO -> 4-hydroxy-4-(2-hydroxyethyl)cyclohexa-2,5-dien-1-one (atypical) 1 1 O=C1C=CC(CCO)(O)C=C1 -> 4-hydroxy-5-methylfuran-3(2H)-one (atypical) 1 1 C/C1=C(O)/C(=O)CO1 -> 4-hydroxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(O)C=C(CCCCC)O1 -> 4-hydroxy-benzyl-nitrile (atypical) 1 1 N#CC1=CC=C(O)C=C1 -> 4-hydroxy-benzyl-thiocarbamate (E) (atypical) 1 1 S=C(O)NCC1=CC=C(O)C=C1 -> 4-hydroxyalangifolioside aglycon (atypical) 1 1 OC1=CC(CC2=C(O)C(C(O)=O)=C(O)C=C2)=C(O)C=C1 -> 4-hydroxybenzaldehyde (atypical) 1 1 OC1=CC=C(C=O)C=C1 -> 4-hydroxybenzyl alcohol (atypical) 1 1 OC1=CC=C(CO)C=C1 -> 4-hydroxybenzyl alcohol, 4-hydroxymethylphenol (atypical) 1 1 OC1=CC=C(CO)C=C1 -> 4-Hydroxybutyl (atypical) 1 0 -> 4-hydroxycoumarin (atypical) 1 1 C1=CC=C2C(=C1)C(=CC(=O)O2)O -> 4-hydroxyglucobrassicin aglycon (atypical) 1 0 -> 4-Hydroxyindolylmethyl (atypical) 1 0 -> 4-hydroxymethylcatechol (atypical) 1 1 OCc1ccc(O)c(O)c1 -> 4-hydroxyphenazine-1-carboxylic acid (atypical) 1 1 O=C(O)C1=CC=C(O)C2=NC3=CC=CC=C3N=C21 -> 4-hydroxysafranal (atypical) 1 0 -> 4-methoxyfuran-2(5H)-one-5β-ol (atypical) 1 1 O=C1O[C@@H](O)C(OC)=C1 -> 4-methoxyindol-3-ylmethyldesulfoglucosinolate (atypical) 1 0 -> 4-Methoxyindolylmethyl (atypical) 1 0 -> 4-methylbenzoic alcohol (atypical) 1 1 OCC1=CC=C(C)C=C1 -> 4-methylresorcinol (atypical) 1 1 OC1=CC(O)=C(C)C=C1 -> 4-methylthiobutyldesulfoglucosinolate (atypical) 1 0 -> 4-phenylbutan-1-ol (atypical) 1 1 OCCCCC1=CC=CC=C1 -> 4-trifluoromethylbenzoic alcohol (atypical) 1 1 OCC1=CC=C(C(F)(F)F)C=C1 -> 4-[(1E)-3-hydroxy-1-propen-1-yl]-1,3-benzenediol (atypical) 1 1 OC/C=C/c1ccc(O)cc1O -> 4-[(3R)-3-hydroxybutyl]benzene-1,2-diol (atypical) 1 1 C[C@@H](O)CCc1ccc(O)c(O)c1 -> 4R,6R-2,3-dihydro-menisdaurilide (atypical) 1 1 O=C1O[C@@]2([H])C(CC[C@@H](O)C2)=C1 -> 4S,6R-2,3-dihydro-aquilegiolide (atypical) 1 1 O=C1O[C@@]2([H])C(CC[C@H](O)C2)=C1 -> 4α(15),11β(13)-tetrahydroridentin B (atypical) 1 0 -> 4α(15)-dihydroridentin B (atypical) 1 0 -> 4α-methyl-24E-stigmasta-7,24(28)-dien-3β-ol (atypical) 1 1 CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C -> 4β-17,23-epoxy-3β,28-dihydroxy-27-norlanost-8,22-dien-24-one (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)C3=C([C@@]4(CC[C@]([C@]4(CC3)C)(O5)[C@H](C)C=C5C(CC)=O)C)CC[C@@]12[H] -> 4′-hydroxy-α-mangostin (atypical) 1 1 O=C1C2=C(C=C(O)C(C/C=C(CO)/C)=C2O)OC3=CC(O)=C(OC)C(C/C=C(C)/C)=C31 -> 5"-hydroxyimperatorin (atypical) 1 1 O=C1OC2=C(OC/C=C(C)\CO)C3=C(C=CO3)C=C2C=C1 -> 5'-deoxy-5'-(methylthio)adenosine (atypical) 1 1 CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C2N=CN=C3N -> 5'-hydroxymorin (atypical) 1 1 O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2cc(O)cc(O)c12 -> 5(S)-5-carboxystrictosidine aglycon (atypical) 1 1 C=C[C@@H]1[C@@H](C(C(O)=O)=CO[C@H]1O)CC2N[C@H](C(O)=O)Cc(c2[nH]3)c4c3cccc4 -> 5,2'-dihydroxy-7,8,6'-trimethoxyflavone (atypical) 1 1 O=C1C=C(C2=C(OC)C=CC=C2OC)OC3=C1C(O)=CC(O)=C3O -> 5,6,7,2',3',4',5'-heptahydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C(O)=C(O)C(O)=C2)C3=C(O)C(O)=C(O)C(O)=C3 -> 5,6,7,3',4',5'-hexahydroxyflavone (atypical) 1 1 O=C(C1=C(C=C(O)C(O)=C1O)O2)C=C2C3=CC(O)=C(O)C(O)=C3 -> 5,6,7,8,2',3',4'-heptahydroxyflavone (atypical) 1 1 OC1=C(O)C(O)=C(C=C1)C(O2)=C(O)C(C3=C2C(O)=C(O)C(O)=C3O)=O -> 5,6,7-trihydroxycoumarin (atypical) 1 1 O=C1OC2=C(C(O)=C(O)C(O)=C2)C=C1 -> 5,6,8-hydro-7-amino-hexanoic acid (atypical) 1 1 NC(=O)CCC[C@@H](O)[C@@H](O)[C@@H](N)CO -> 5,6,8-trihydroxy-2,7-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C(O)=C(C)C(O)=C2O -> 5,6-dihydroxymellein (atypical) 1 1 C[C@@H]2Cc1c(O)c(O)cc(O)c1C(=O)O2 -> 5,6-epoxy-5,6-dihydro-3-hydroxy-β-ionol (atypical) 1 1 C[CH:1](O)/C=C/C12OC1(C)CC(O)CC2(C)C -> 5,7,2',3',4',5'-hexahydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C(O)=CC(O)=C2)C3=C(O)C(O)=C(O)C(O)=C3 -> 5,7,2',3',5',6'-hexahydroxyflavone (atypical) 1 1 O=c1cc(-c2c(O)c(O)cc(O)c2O)oc2cc(O)cc(O)c12 -> 5,7,2',6'-tetrahydroxyflavonol (atypical) 1 1 O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12 -> 5,7,8,4'-tetrahydroxy-dihydroflavanol (atypical) 1 1 O=C1C(O)C(C2=CC=C(O)C=C2)OC3=C1C(O)=CC(O)=C3O -> 5,7-dihydroxy-2,2,8-trimethyl-2H-chromene-6-carbaldehyde (atypical) 1 1 CC(O1)(C)C=CC2=C1C(C)=C(O)C(C=O)=C2O -> 5,7-dihydroxy-2,6-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C=C(O)C(C)=C2O -> 5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C(C)=C(O)C=C2O -> 5,7-dihydroxy-2-methyl-4H-chromen-4-one (atypical) 1 1 O=C(C=C(C)O1)C2=C1C=C(O)C=C2O -> 5,7-dihydroxy-2-methylchroman-4-one (atypical) 1 1 OC1=CC(O)=CC(OC(C)C2)=C1C2=O -> 5,7-dihydroxy-2-methylchromone (atypical) 1 1 Cc1cc(=O)c2c(O)cc(O)cc2o1 -> 5,7-dihydroxy-2-propylchromone (atypical) 1 1 CCCC1=CC(C2=C(O1)C=C(O)C=C2O)=O -> 5,7-dihydroxy-4,6-dimethylphthalide (atypical) 1 1 Cc2c(O)c(C)c1COC(=O)c1c2O -> 5,7-dihydroxychromone (atypical) 1 1 O=C1C=COC2=C1C(O)=CC(O)=C2 -> 5,8-tetradecadienoic acid (atypical) 1 1 CCCCCC=CCC=CCCCC(O)=O -> 5,9,10-trimethyl-8-oxo-9-tetradecene-5-yl-3,3,5-trimethylcyclohexanone (atypical) 1 1 C/C(CCC(C)O)=C(C)/C(=O)CCC(C)(CCC(C)O)C1C(C)CC(=O)CC1(C)C -> 5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one (atypical) 1 1 C/C1=C/CC(C(C)(O)CO)CC1=O -> 5-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,4',5',6,6'-pentahydroxy[1,1'-biphenyl]-2,2'-dicarboxylic acid (atypical) 1 1 OC1=CC(C(O)=O)=C(C(O)=C1OC2=C(C=C(C(O)=C2O)O)C(O)=O)C3=C(C=C(C(O)=C3O)O)C(O)=O -> 5-(8-hydroxyoctylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (atypical) 1 1 S=C(NC1=CC(C(O)=O)=C(C(C2=C(O3)C=C(O)C=C2)=C4C3=CC(C=C4)=O)C=C1)NCCCCCCCCO -> 5-(hydroxymethyl)benzene-1,2,3-triol (atypical) 1 1 OCC1=CC(O)=C(O)C(O)=C1 -> 5-(hydroxymethyl)benzene-1,3-diol (atypical) 1 1 OC1=CC(O)=CC(CO)=C1 -> 5-aminopentan-1-ol (atypical) 1 1 NCCCCCO -> 5-chloro-6-hydroxymellein (atypical) 1 1 C[C@@H]2Cc1c(Cl)c(O)cc(O)c1C(=O)O2 -> 5-deoxysesamoside aglycon (atypical) 1 1 C[C@@]12[C@@H]3[C@@H](C(C(O)=O)=CO[C@H]3O)[C@H](O)[C@@H]1O2 -> 5-ethyl-2-methylbenzene-1,3-diol (atypical) 1 1 OC1=CC(CC)=CC(O)=C1C -> 5-exo-hydroxycamphor (atypical) 1 1 O=C1[C@@](C)(C2(C)C)C[C@@H](O)[C@@H]2C1 -> 5-hydroxy-2-decenoic acid (atypical) 1 1 CCCCCC(O)C/C=C/C(=O)O -> 5-hydroxy-7,8-dimethoxyflavone (atypical) 1 1 COc3cc(O)c2c(=O)cc(c1ccccc1)oc2c3OC -> 5-hydroxy-9,10-dioxo-9,10-dihydroanthracene-1,3-dicarboxylic acid (atypical) 1 1 O=C1C2=C(C(C3=C1C(C(O)=O)=CC(C(O)=O)=C3)=O)C(O)=CC=C2 -> 5-hydroxy-indole-3-acetate (atypical) 1 0 -> 5-hydroxy-indole-3-acetic acid (atypical) 1 0 -> 5-hydroxycanthin-6-one (atypical) 1 1 O=C(N1C2=C3C=CC=C2)C(O)=CC4=C1C3=CC=N4 -> 5-hydroxyemodin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(O)C=C3O)C2=O)=O)C(O)=C1 -> 5-hydroxymethyl-2'-deoxyuridine (atypical) 1 1 OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CO)c(=O)[nH]c1=O -> 5-hydroxymethyluracil (atypical) 1 1 O=c1[nH]cc(CO)c(=O)[nH]1 -> 5-hydroxypentanoic acid (atypical) 1 0 -> 5-Hydroxypentyl (atypical) 1 0 -> 5-hydroxyurdamycin B aglycon (atypical) 1 1 O=C1C2=C(C=C(C(C[C@](C)(C3)O)=C2C3=O)O)C(C4=C(O)C=CC=C41)=O -> 5-methoxy-6,8-dihydroxy-3-methylisochromen-1-one (atypical) 1 1 O=c1oc(C)cc2c(OC)c(O)cc(O)c12 -> 5-methyl-4-hydroxy-3(2H)-furanone (atypical) 1 1 O=C1COC(C)=C1O -> 5-nitro-1,2-dihydropyridin-2-ol (atypical) 1 1 OC1NC=C([N+]([O-])=O)C=C1 -> 5-phenylpentan-1-ol (atypical) 1 1 OCCCCCC1=CC=CC=C1 -> 5-trifluoromethyl-1,2-dihydropyridin-2-ol (atypical) 1 1 OC1NC=C(C(F)(F)F)C=C1 -> 5-trifluoromethylpyridone (atypical) 1 1 O=C1NC=C(C(F)(F)F)C=C1 -> 5α,23R,25S-spirosolan-3β,23S-diol (atypical) 1 1 C[C@@H]1CN[C@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1 -> 5α,23S,25S-spirosolan-3β,23S-diol (atypical) 1 1 C[C@@H]1CN[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 -> 5α,8α-epidioxy-24(R)-methylcholesta-6,22-dien (atypical) 1 1 CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]3[C@]1(C)CC[C@@H]4[C@@]2(C)CC[C@H](O)C[C@]25CC[C@]34OO5 -> 5α-carboxystrictosidine aglycon (atypical) 1 1 COC(C1=CO[C@@H](O)C(C=C)C1C[C@H]2C3=C(C4=CC=CC=C4N3)CC(C(O)=O)N2)=O -> 5α-dammar-25-en-3β,12β,20S,24-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CCC(O)C(C)=C)CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> 5α-furost-25(27)-en-1β,3α,4α,22,26-pentol (atypical) 1 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1[C@H](O)[C@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C -> 5α-furost-25(27)-en-1β,3α,4α-triol (atypical) 1 1 C=C1CCC6(OC1)OC5CC4C3CCC2[C@H](O)[C@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> 5α-furost-25(27)-en-1β,3β,4α,22,26-pentol (atypical) 1 1 C=C(CO)CC[C@@]5(O)OC4CC3C2CCC1[C@H](O)[C@@H](O)C[C@@H](O)[C@]1(C)C2CC[C@]3(C)C4[C@@H]5C -> 5α-furostan-2α,3β,6β,22,26-pentol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])C[C@@H](O)[C@@]5([H])C[C@@H](O)[C@H](O)C[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 5α-furostan-3β,22α,26-triol (atypical) 1 1 [H][C@]1(O[C@@](CCC(C)[CH2]O)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> 5α-pregnan-3-ol-20-one (atypical) 1 1 O[CH]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])C1 -> 5α-pregnan-3β,5α,6β,16β,20α-pentol (atypical) 1 1 C[C@H](O)[C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> 5α-spirost-25(27)-en-1β,2α,3β-triol (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@H]4[C@H]3C[C@H]5[C@@H]4[C@H](C)[C@@](OCC6=C)(CC6)O5)C1 -> 5α-spirost-25(27)-en-1β,3β-diol (atypical) 1 1 C=C1CCC6(OC1)OC5CC4C3CCC2C[C@@H](O)C[C@@H](O)[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> 5β,16β-dihydroxybufalin (atypical) 1 1 O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H](O)C[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(C=C5)=O)C)C -> 5β,23S,25R-spirosolan-3β,23S-diol (atypical) 1 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12NC[C@H](C)C[C@@H]2O -> 5β,6β-dihydroxy-boschnaloside aglycon (atypical) 1 1 C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@H]1[C@H](O)OC=C2C=O -> 5β-hydroxy-7,8-dehydrocalotropin aglycon (atypical) 1 1 C[C@]34CC[C@H]2/C(=C\C[C@H]1C[C@@H](O)[C@H](O)C[C@@]12C=O)[C@@]3(O)[C@H](O)C[C@@H]4/C5=C/C(=O)OC5 -> 5β-pregnan-3β,14β,21-triol-20-one (atypical) 1 1 C[C@@]12[C@@H](C(CO)=O)CC[C@]1(O)[C@]3([H])CC[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC2 -> 6,3',4'-trihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C(O)=C3)O -> 6,3'-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3 -> 6,3'-dihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=CC(O)=C3 -> 6,4'-dihydroxyflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(O)C=C2)C3=CC=C(C=C3)O -> 6,7-dihydroxy-3,7-dimethyl-2E-octanol (atypical) 1 1 C/C(=C\CO)CCC(O)C(C)(C)O -> 6,7-dimethyllumazine (atypical) 1 1 CC(N=C1C2=O)=C(C)NC1=NC(N2)=O -> 6,7-tetrahydrobellidifolin (atypical) 1 1 O[C@H]1C2=C([C@H](CC1)O)C(C3=C(O2)C=C(OC)C=C3O)=O -> 6,8-dihydroxy-3-(hydroxymethyl)isochromen-1-one (atypical) 1 1 O=c1oc(CO)cc2cc(O)cc(O)c12 -> 6,8-dihydroxy-aristolic acid II (atypical) 1 1 O=C(O)c2cc1OCOc1c4c2ccc3c(O)cc(O)cc34 -> 6,8-dihydroxyisorhamnetin (atypical) 1 1 COc3cc(c2oc1c(O)c(O)c(O)c(O)c1c(=O)c2O)ccc3O -> 6-(4-fluorophenyl)-hexanoic acid (atypical) 1 1 O=C(O)CCCCCC1=CC=C(F)C=C1 -> 6-(4-methoxyphenyl)-hexanoic acid (atypical) 1 1 O=C(O)CCCCCC1=CC=C(OC)C=C1 -> 6-(4-methylphenyl)-hexanoic acid (atypical) 1 1 O=C(O)CCCCCC1=CC=C(C)C=C1 -> 6-(4-trifluoromethylphenyl)-hexanoic acid (atypical) 1 1 O=C(O)CCCCCC1=CC=C(C(F)(F)F)C=C1 -> 6-(7R-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(OC)C=C([C@H](O)CCCC)O1 -> 6-(7S-hydroxypentyl)-4-methoxy-6-pentyl-2-pyrone (atypical) 1 1 O=C1C=C(OC)C=C([C@@H](O)CCCC)O1 -> 6-(hydroxymethyl)-3-pyridinol (atypical) 1 1 OCc1ccc(O)cn1 -> 6-(hydroxymethyl)-lumazine (atypical) 1 1 O=c2nc1[nH]cc(CO)nc1c(=O)[nH]2 -> 6-amino-hexanoic acid (atypical) 1 1 O=C(O)CCCCCN -> 6-amino-hexanol (atypical) 1 1 OCCCCCCN -> 6-aminohexanol (atypical) 1 1 NCCCCCCO -> 6-aminopurin (atypical) 1 1 Nc1ncnc2[nH]cnc12 -> 6-chloro-1H-indole-3-carboxylic acid (atypical) 1 1 O=C(O)C1=CNC2=C1C=CC(Cl)=C2 -> 6-demethylsterigmatocystin (atypical) 1 1 O=C1C2=C(C([C@H](C=CO3)[C@H]3O4)=C4C=C2O)OC5=C1C(O)=CC=C5 -> 6-deoxyascorbic acid (atypical) 1 1 CC(O)C1OC(=O)/C(O)=C1/O -> 6-deoxyascorbic acid natrium salt (atypical) 1 1 CC(O)C1OC(=O)/C(O[Na])=C1/O -> 6-deoxycatalpol aglycon (atypical) 1 1 OC[C@@]12[C@H]3[C@H](O)OC=C[C@H]3C[C@@H]1O2 -> 6-deoxymelittoside (atypical) 1 0 -> 6-desoxyquadranoside V aglycon (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C(C2=C1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> 6-desoxyquadranoside VI aglycon (atypical) 1 1 CC1=C(C)[C@H]2C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C)(C)[C@]3(C)CC[C@@]2(C(O)=O)CC1 -> 6-epiaucubin (atypical) 1 0 -> 6-epiharpagide aglycon (atypical) 1 1 C[C@]1(O)C[C@H](O)[C@@]2(O)[C@@H]1[C@H](O)OC=C2 -> 6-epistilbericoside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@@]([C@@H](O)[C@@]3([H])[C@]2([H])O3)(O)C=CO1 -> 6-hydroxy-2-amino-hexanoic acid (atypical) 1 1 O=C(O)C(N)CCCCO -> 6-hydroxy-3,7-dimethyl-2E,7-octadienol (atypical) 1 1 C=C(C)C(O)CC/C(C)=C/CO -> 6-hydroxymusizin (atypical) 1 1 OC1=C(C(C)=O)C(C)=CC2=C1C(O)=CC(O)=C2 -> 6-keto-7β-deacetylnomilol (atypical) 1 0 -> 6-mercaptohexanoic acid (atypical) 1 1 SCCCCCC(O)=O -> 6-methoxy-2,3-methylenedioxy-5-allylphenol (atypical) 1 1 OC1=C(OC)C(CC=C)=CC2=C1OCO2 -> 6-methoxypterin (atypical) 1 1 Nc2nc1ncc(CO)nc1c(=O)[nH]2 -> 6-methyl-7-hydroxylumazine (atypical) 1 1 CC(N=C1C2=O)=C(O)NC1=NC(N2)=O -> 6-methylptaquilosin (atypical) 1 1 C/C2=C/[C@]1(O)C[C@@](C)(C)C(=O)[C@@H]1[C@](C)(O)C23CC3 -> 6-nonylcyclohex-2-en-1-ol (atypical) 1 1 CCCCCCCCCC1CC/C=C\C1O -> 6-prenylapigenin (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(OC(C3=CC=C(O)C=C3)=CC2=O)C=C1O -> 6-trans-2-hydroxyvinyl-5,7,4'-trihydroxyflavone (atypical) 1 1 O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(/C=C/O)c(O)c12 -> 6E,10E,14E-13,19-dihydroxy-3S-geranyllinalool-16-oic acid (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(CO)/CC/C=C(C)/C[CH](O)/C=C(C)/C(O)=O -> 6E,10E,14Z-12,20-dihydroxy-geranyllinalool (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C(O)C/C=C(C)\CO -> 6R,9R-dihydroxy-3-keto-ionol-4-ene (atypical) 1 1 CC1=CC(CC(C)(C)[C@]1(O)/C=C/[C@H](O)C)=O -> 6R-hydroxy-2-hydroxymethyl-6-methyl-2E,7-octadienoic acid (atypical) 1 1 C=C[C@](C)(O)CC/C=C(CO)/C(O)=O -> 6Z,9Z,12Z,15Z,18Z-docosapentaenoic acid (atypical) 1 1 CCC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\CCCCC(=O)O -> 6β-hydroxy-7-epiloganic acid aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])[C@H](O)[C@@H](O)[C@@H]2C)O -> 6″,7″-dihydroxycannflavin A (atypical) 1 1 C/C(CC[C@@H](C(C)(O)C)O)=C\CC1=C(O)C2=C(OC(C3=CC=C(C(OC)=C3)O)=CC2=O)C=C1O -> 7,4'-dihydroxy-3'-methoxy-isoflavone (atypical) 1 1 O=C1C(C2=CC(OC)=C(O)C=C2)=COC3=C1C=CC(O)=C3 -> 7,7'-dihydroebuloside 3-methylbutanoate aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C[C@H](O)[C@@H]2C)([H])C(CO)=CO1)=O -> 7,8-dihydroxycoumarin (atypical) 1 1 O=C1OC2=C(C=CC(O)=C2O)C=C1 -> 7,8-dihydroxyflavanone (atypical) 1 1 O=C1CC(OC2=C1C=CC(O)=C2O)C3=CC=CC=C3 -> 7,8-epoxy-8-epi-loganic acid aglycon (atypical) 1 1 C[C@]12O[C@H]1C[C@@H]1C(C(=O)O)=CO[C@@H](O)[C@@H]12 -> 7-deoxy-8-epi-loganic acid aglycon (atypical) 1 1 O=C(O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC[C@H]2O -> 7-hydroxy-3,7-dimethyl-2E,5-octadienol (atypical) 1 1 C/C(=C\CO)C/C=C/C(C)(C)O -> 7-hydroxy-8,14-dimethylhexadeca-2E,4E,8E,10E-tetraenoic acid (atypical) 1 1 CCC(C)CC/C=C/C=C(C)/C(O)C/C=C/C=C/C(=O)O -> 7-methyl-5,6,7,7a-tetrahydrocyclopenta[c]pyran-1,4a,5,7(1H)-tetraol (atypical) 1 1 CC1(O)CC(O)C2(O)/C=C\OC(O)C12 -> 7-methylocta-2Z,4E-dienoic acid (atypical) 1 1 CC(C)C/C=C/C=C\C(=O)O -> 7-Methylsulfinylheptyl (atypical) 1 0 -> 7R,8S-dehydrodiconiferol derivative (atypical) 1 1 OC1=C(OC)C=C(C=C1)[C@]([C@@]([H])2CO)([H])OC3=C2C=C(C=C3OC)/C=C/C(O)=O -> 7R-1(10),4-germacradiene-2R,6S,11-triol (atypical) 1 1 CC1=C[C@H](O)C/C(C)=C/[C@H](O)[C@H](C(C)(C)O)CC1 -> 7S,8S-dehydrodiconiferol derivative (atypical) 1 1 OC1=C(OC)C=C(C=C1)[C@@]([C@@]([H])2CO)([H])OC3=C2C=C(C=C3OC)/C=C/C(O)=O -> 7α-hydroxyclerosterol (atypical) 1 1 CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2[C@H](O)C=C4[C@]3(C)CC[C@H](O)C4)C -> 7β-hydroxyclerosterol (atypical) 1 1 CC[C@H](C(C)=C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2[C@@H](O)C=C4[C@]3(C)CC[C@H](O)C4)C -> 8,11β,13-trihydrodesacylcynaropicrin (atypical) 1 1 C=C1[C@@H](O)C[C@]2([H])[C@@]1([H])[C@@H]3[C@H]([C@H](C)C(O3)=O)[C@@H](O)CC2=C -> 8,9,10,11,13,14-hexahydroneofusapyrone aglycon (atypical) 1 1 CCCCCCC(C)CC(C)CC(CO)CC(C)CCC(C(C1=CC(O)=CC(O1)=O)(C)C)O -> 8,9,10,11-tetrahydroneofusapyrone aglycon (atypical) 1 1 CCCCCCC(C)C/C(C)=C\C(CO)CC(C)CCC(C(C1=CC(O)=CC(O1)=O)(C)C)O -> 8-(4-fluorophenyl)-octanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=C(F)C=C1 -> 8-(4-methoxylphenyl)-octanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=C(OC)C=C1 -> 8-(4-methylphenyl)-octanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=C(C)C=C1 -> 8-(4-trifluoromethylphenyl)-octanoic acid (atypical) 1 1 O=C(O)CCCCCCCC1=CC=C(C(F)(F)F)C=C1 -> 8-(trifluoroacetamido)octanol (atypical) 1 1 OCCCCCCCCNCOC(F)(F)F -> 8-amino-1-octanol (atypical) 1 1 OCCCCCCCCN -> 8-amino-octanol (atypical) 1 1 OCCCCCCCCN -> 8-aminooctanol (atypical) 1 1 NCCCCCCCCO -> 8-deoxylactucin (atypical) 1 1 CC1=C2[C@H](C(CO)=CC2=O)[C@@H]3[C@H](C(C(O3)=O)=C)CC1 -> 8-desoxy-11α-methyl-lactucin (atypical) 1 1 [H][C@@]12C(C(C=C1CO)=O)=C(CC[C@@H]3[C@@H]2OC([C@H]3C)=O)C -> 8-epideoxyloganic acid (atypical) 1 0 -> 8-epihastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@H](C)CC(=O)[C@]12O -> 8-epiloganic acid (atypical) 1 0 -> 8-epiloganin acid aglycon (atypical) 1 1 C[C@@H]1[C@@H](O)CC2/C(C(=O)O)=C\O[C@@H](O)C12 -> 8-epiloganin aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])C[C@H](O)[C@H]2C)OC -> 8-hydroxy-10-hydrosweroside aglycon (atypical) 1 1 C[C@@H](O)[C@@H]1[C@@H]2CCOC(C2=CO[C@H]1O)=O -> 8-hydroxy-2,7-dimethyl-4H-benzopyran-4-one (atypical) 1 1 OC1=C2C(C(C=C(C)O2)=O)=CC(O)=C1C -> 8-hydroxy-6-methylflavone (atypical) 1 1 O=C1C=C(OC2=C1C=C(C)C=C2O)C3=CC=CC=C3 -> 8-hydroxy-cis-cinnamic acid (atypical) 1 0 -> 8-hydroxy-cis-p-coumaric acid (atypical) 1 1 O=C(O)/C(O)=C\c1ccc(O)cc1 -> 8-hydroxy-trans-p-coumaric acid (atypical) 1 1 O=C(O)/C(O)=C/c1ccc(O)cc1 -> 8-hydroxytetradec-5E-enoic acid (atypical) 1 1 CCCCCCC(O)C/C=C/CCCC(=O)O -> 8-methoxynaphthalene-1,6-diol (atypical) 1 1 OC1=CC=CC2=C1C(OC)=CC(O)=C2 -> 8-methylsulfinyloctyldesulfoglucosinolate (atypical) 1 0 -> 8-prenylapigenin (atypical) 1 1 C/C(C)=C\CC1=C(O)C=C(O)C2=C1OC(C3=CC=C(O)C=C3)=CC2=O -> 8β,15-dihydroxy-1(10),3,11(13)-guaiatriene-12,6-olide (atypical) 1 1 CC1=C(CC=C2CO)[C@H]2[C@@H](OC(C3=C)=O)[C@H]3[C@H](O)C1 -> 8β-hydroxydigitoxigenin (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H](C(CO5)=CC5=O)CC[C@@]4([H])[C@]3(O)CC[C@@]([H])2C1 -> 9-(1,3-benzodioxol-5-yl)-4,6,7-trihydroxy-3H-benzo[f][2]benzofuran-1-one (atypical) 1 1 O=C1C2=C(C3=CC4=C(OCO4)C=C3)C5=CC(O)=C(O)C=C5C(O)=C2CO1 -> 9-(2-decylcyclopropyl)non-4Z-enoic acid (atypical) 1 1 CCCCCCCCCCC1CC1CCCC/C=C\CCC(=O)O -> 9-dehydrohecogenin (atypical) 1 1 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC([C@@]32C)=O)O[C@]16CC[C@@H](C)CO6 -> 9-epiblumenol B (atypical) 1 1 C/C1=C/C(=O)CC(C)(C)[C@@]1(O)CC[C@H](C)O -> 9-hydroxy-5-megastigmen-4-one (atypical) 1 1 O=C1C(C)=C(CCC(O)C)C(C)(C)CC1 -> 9-hydroxy-6R-linalool (atypical) 1 1 CC(CO)=CCC[C@@](C)(O)C=C -> 9-hydroxy-8-epihastatoside aglycon (atypical) 1 1 C[C@@H]1CC([C@@]2(O)[C@]1(O)[C@H](O)OC=C2C(OC)=O)=O -> 9-hydroxy-tetrahydroalstonine (atypical) 1 1 [H][C@@]1(C2=C(C(C(O)=CC=C3)=C3N2)CCN1C4)C[C@@]5([H])[C@]4([H])[C@H](C)OC=C5C(OC)=O -> 9-hydroxycarvone (atypical) 1 1 C=C(CO)C1C/C=C(C)\C(=O)C1 -> 9-hydroxyeugenetin (atypical) 1 1 OCC(OC1=CC(OC)=C(C)C(O)=C12)=CC2=O -> 9-methoxycarbonylnonyl (atypical) 1 1 COC(=O)CCCCCCCCO -> 9-oxononanoic acid (atypical) 1 1 C(CCCC=O)CCCC(=O)O -> 9-phenylnonanoic acid (atypical) 1 1 O=C(O)CCCCCCCCC1=CC=CC=C1 -> = SMILES {1}SCCCCCCCC (atypical) 1 0 -> a-pyrrolidinose form of Pse5Ac7NR3HOBut (atypical) 1 1 N[C@](O)([C@H](O)[C@@H]1[C@@H](O)CC(O)(C(O)=O)N1)C -> abelioside B aglycon (atypical) 1 0 -> abutiloside A aglycon (atypical) 1 1 CC(CN)CCC(=O)[C@@H](C)C4[C@H](O)CC3C2CCC1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C -> Ac or O-linked Cm (atypical) 1 0 -> acaindinin aglycon (atypical) 1 1 OC1=C2O[C@@]3([C@@](C2=C(C=C1O)C(O)=O)([H])C(C(O)=O)(CC3O)O)O -> actein aglycon (atypical) 1 1 C[C@@H]1C[C@]2(O[C@@H]3[C@H]1[C@@]4(C)[C@H](OC(C)=O)C[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)C3)[C@H]8[C@]([C@@H](O)O2)(C)O8 -> adoxosidic acid aglycon1_10 (atypical) 1 0 -> aglycone spacer (atypical) 1 0 -> ainslioside aglycon (atypical) 1 1 C/C1=C/[C@H]2[C@H]([C@H](C)C(O2)=O)C/C=C(CCC1)/C(O)=O -> ajugol aglycone (atypical) 1 1 O[C@@H]1C[C@@](C)([C@@]2([C@]1(C=CO[C@H]2O)[H])[H])O -> ajugol iridoid aglycon, 6R/6S (atypical) 1 1 O[C@H]1[C@]2([C@@]([H])(C=CO1)C(C[C@@]2(O)C)O)[H] -> alangifolioside aglycon (atypical) 1 0 -> aldulosonic acid (atypical) 1 0 -> alginate (atypical) 1 0 -> alisol F (atypical) 1 1 O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O5)[C@@H](O)C(C)(O)C)[C@@H]5C[C@]34C)C1(C)C -> alisol G (atypical) 1 1 O=C1CC[C@@]2(C)C(CC[C@@]3(C)C2[C@@H](O)CC4=C([C@H](C)C[C@H](O)[C@@H](O)C(C)=C)CC[C@]34C)C1(C)C -> alizarin (atypical) 1 1 O=C(C1=C2C(O)=C(O)C=C1)C3=CC=CC=C3C2=O -> aloe-emodin (atypical) 1 1 O=C1c2c(C(c3c(O)cc(CO)cc31)=O)c(O)ccc2 -> aloin aglycon (atypical) 1 1 O=C2c1c(O)cccc1Cc3cc(CO)cc(O)c23 -> alpinoside (atypical) 1 0 -> ampelozigenin (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC[C@@]4([H])[C@@H]([C@@](C)(O)[C@H]5CC(C(C)C)=C)[C@@]6(O5)[C@H](O)[C@](CO6)4[C@@](C)3CCC12 -> anagallosaponin II aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](CO)(C)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@@]45[C@@]3(C)C[C@@H](O)[C@]6([C@H](O)O5)[C@H]4CC(C)(C)C[C@@H]6O -> andrograpanin (atypical) 1 1 C[C@@]1(CO)CCC[C@]2(C)[C@@H]1CCC([C@H]2CCC3=CCOC3=O)=C -> anemarrhenasaponin II aglycon (atypical) 1 1 C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C[C@H](CC4)O)[H])[C@@H]([C@]5([C@@]1([C@H](C)C(O)(O5)CCC(C)C)[H])[H])O -> anemarrhenasaponin IV aglycon (atypical) 1 1 C[C@]12[C@]([H])([C@]3([C@]([H])(CC2)[C@]4(C)[C@]([H])(CC3)C[C@H](CC4)O)[H])C[C@]5([C@@]1(C(C)=C(O5)CC[C@@H](C)CO)[H])[H] -> angucyclinone (atypical) 1 1 C[C@H]4CC(=O)/C2=C(CC[C@]3(O)[C@@H](O)c1c(O)cccc1[C@H](O)[C@@H]23)\C4 -> annuioinone G (atypical) 1 1 CC(C[C@H](O)C[C@@]1(C)O)(C)C1=C=C[C@H](O)C -> antirrhide aglycon (atypical) 1 1 C=C1[C@H]2[C@H](O)OC=CC2C[C@@H]1O -> aplysterol (atypical) 1 1 CC[C@H](C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C -> arabinan (atypical) 1 0 -> arabinan-(mannan core) (atypical) 1 0 -> arborescoside (atypical) 1 0 -> arborescosidic acid (atypical) 1 0 -> ardisimamilloside A aglycon (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@@H]6C[C@@](C)(C=O)CC[C@]6(C(O)O5)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C -> ardisimamilloside D aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)[C@@H](O)C[C@]5(CO)[C@H]4C[C@@](C)(CO)CC5)C1(C)C -> ardisimamilloside E aglycon (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@@H]6C[C@](C)(CO)CC[C@@]6([C@H](O)C[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C)CO4 -> ardisimamilloside F aglycon (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@@H]6C[C@](C(O)=O)(C)CC[C@@]6([C@H](O)C[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C)CO4 -> arjungenin (atypical) 1 1 C[C@@]12CC[C@@H]3[C@@](C[C@@H](O)[C@H](O)[C@]3(CO)C)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5 -> arjunic acid (atypical) 1 1 C[C@@]12CC[C@@H]3[C@@](C[C@@H](O)[C@H](O)C3(C)C)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@H]4[C@H](O)C(C)(C)CC5 -> arm-biotin (atypical) 1 1 O=C(CCCCCO)NCCCCCCNC(=O)CCCCC2SCC1NC(=O)NC12 -> armillarigenin (atypical) 1 1 C[C@@]5(C)CC4/C3=C/CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4(CO)CC5=O -> aromadendrin (atypical) 1 1 O[C@@H]1[C@@H](C2=CC=C(O)C=C2)OC3=CC(O)=CC(O)=C3C1=O -> arsonate (atypical) 1 1 [O-][AsH](=O)[O-] -> ascandroside aglycon (atypical) 1 1 C[C@]12CCC(C=C1C=C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3C=C[C@H]4O)=O -> ascleposide A aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@]1(O)[C@]2(C)C[C@H](O)C[C@@]1(C)OC2 -> ascleposide B aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@]1(O)[C@]2(C)C[C@H](O)C[C@@]1(C)OC2=O -> ascleposide C aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)OC2 -> ascleposide D aglycon (atypical) 1 1 C[C@@H](O)CC[C@@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)OC2 -> ascleposide E aglycon (atypical) 1 1 CC(CC[C@@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)OC2)=O -> ascosteroside B aglycon (atypical) 1 1 C=C1[C@@H](O)CC[C@]2(C)/C4=C(CC[C@@H]12)/[C@]3(C(=O)O)[C@H](O)C[C@H]([C@H](C)CC/C=C(C)\C)[C@@]3(C)CC4 -> asebotin aglycon (atypical) 1 0 -> aspalathin aglyconC6 (atypical) 1 0 -> asperalacid E aglycon (atypical) 1 1 C[C@]1(CC/2)[C@@H](CCC(C(O)=O)=CC1)C2=C(C)\CO -> asperfuran (atypical) 1 1 C/C=C/C=C/[C@H]1CC2=CC(O)=CC(O)=C2O1 -> Aspergillus glycoprotein (atypical) 1 0 -> asperopterin B (atypical) 1 1 Cn2c(=O)c(CO)nc1c(=O)[nH]c(N)nc12 -> auroside aglycon (atypical) 1 1 C[C@@H]1[C@@H](O)C[C@@]2(O)[C@@H]1[C@H](O)OC=C2C(OC)=O -> austrocortinin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O)C=C1 -> auxarthonoside aglycon (atypical) 1 1 C/C(=C\CC/C=C(C)/CC[C@@H]1O[C@H](C(C)(C)O)CC[C@@]1(C)O)CC[C@@H]2O[C@H](C(C)(C)O)CC[C@@]2(C)O -> azelaic acid (atypical) 1 1 O=C(O)CCCCCCCC(=O)O -> azido (atypical) 1 1 N=[N+]=[N-] -> b-resorcylic acid (atypical) 1 1 O=C(O)c1ccc(O)cc1O -> balhimycin aglycon (atypical) 1 1 CN[C@H](CC(C)C)C(=O)N[C@H]6C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]4C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1cc(O)cc(O)c1c3cc2ccc3O)[C@H:1](O)c8ccc(Oc7cc4cc(Oc5ccc(cc5Cl)[C@H]6O)c7O)c(Cl)c8 -> bartsioside aglycon (atypical) 1 1 O[C@@H]1OC=C[C@H]2[C@@H]1C(CO)=CC2 -> batatasin III (atypical) 1 1 OC1=CC=C(CCC2=CC(O)=CC(OC)=C2)C=C1 -> bayogenin= SMILES O{2}[C@@H]1{3}[C@H](O)[C@@](C)({23}CO)[C@@](CC[C@]2(C)[C@]3([H])CC=C4[C@@]2(C)CC[C@]5({28}C(O)=O)[C@@]4([H])CC(C)(C)CC5)([H])[C@]3(C)C1 (atypical) 1 0 -> beauverichelin A aglycon (atypical) 1 1 C/C(CCOC([C@@H](N(C)(C)=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)=C/C(N(CCC[C@@H]1NC([C@@H](NC1=O)CCCN(C(/C=C(CCO)\C)=O)O)=O)O)=O -> beesioside I aglycon (atypical) 1 1 CC(O[C@@H]1[C@@H]2[C@]3(C)CC[C@@](OC[C@@]24CC[C@@]56C[C@@]57CC[C@H](O)C(C)(C)[C@@H]7CC[C@H]6[C@]4(C)[C@@H]1OC(C)=O)(C(C)(O)C)O3)=O -> bellericagenin A (atypical) 1 1 C[C@@]12[C@H](O)C[C@@H]3[C@@](C[C@@H](O)[C@H](O)[C@@]3(C)CO)(C)[C@H]1CC=C4[C@@]2(C)CC[C@]5(C(O)=O)[C@H]4CC(C)(C)CC5 -> bellidifolin (atypical) 1 1 OC1=CC=C(C2=C1OC3=C(C2=O)C(O)=CC(OC)=C3)O -> benzofuran type neolignan (atypical) 1 1 OC1=C(OC)C=C([C@H]([C@H]2CO)OC3=C2C=C(/C=C/CO)C(C)=C3OC)C=C1OC -> benzyldesulfoglucosinolate (atypical) 1 0 -> betanidin (atypical) 1 1 OC(C=C1/2)=C(O)C=C1C[C@@H](C([O-])=O)[N+]2=C/C=C3C[C@@H](C(O)=O)NC(C(O)=O)=C/3 -> biopterin (atypical) 1 1 CC(O)C(O)c2cnc1[nH]c(N)nc(=O)c1n2 -> bipindogenin (atypical) 1 1 C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]3[C@@H]2[C@H](O)C[C@@]4(C)[C@]3(O)CC[C@@H]4C5=CC(OC5)=O -> bis-sinapoic acid (atypical) 1 1 COC1=C(O)C(OC)=C(/C=C(/C(C(O)=O)=C\C2=CC(OC)=C(O)C(OC)=C2)C(O)=O)C=C1 -> bisphenol A (atypical) 1 1 CC(C1=CC=C(C=C1)O)(C2=CC=C(O)C=C2)C -> bleomycin aglycon (atypical) 1 1 CC1=C(C(N[C@H](C(N[C@@H]([C@@H](O)[C@@H](C(N[C@H](C(NCCC2=NC(C3=NC(C(NCCC[S+](C)C)=O)=CS3)=CS2)=O)[C@H](O)C)=O)C)C)=O)C(O)C4=CN=CN4)=O)N=C([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)N=C1N -> blumenol B (atypical) 1 1 O=C1CC(C)(C)[C@](CC[C@@H](C)O)(O)C(C)=C1 -> bodinone (atypical) 1 1 CC1(C)C(=O)CC[C@@]2(C)C1CC[C@@]1(C)C3=CC[C@@]4(C(=O)O)CC[C@@](C)(C(=O)O)C[C@@]4(C)C3CCC12 -> borneol (atypical) 1 1 CC1(C)C2(C)CCC1CC2O -> boschnaloside aglycon (atypical) 1 1 C[C@]1([H])C[C@]([H])[C@]2([H])C(C=O)=CO[C@](O)([H])C12[H] -> boschnaloside nitrile aglycon (atypical) 1 1 C[C@]1([H])C[C@]([H])[C@]2([H])C(C#N)=CO[C@](O)([H])C12[H] -> branched (1-3,1-6)-b-D-glucan (ID: 41329,41330) (atypical) 1 0 -> branched arabinan (atypical) 1 0 -> brasilane E aglycon (atypical) 1 1 C[C@H]1CC[C@@]2([C@]([C@]3(CO)C=O)(O3)CC(C)(C[C@]21[H])C)[H] -> brevicuspisaponin 1 (atypical) 1 1 [C@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C -> brevicuspisaponin 2 (atypical) 1 1 C[C@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)C5(CO)CO -> bronssonetine K aglycone (atypical) 1 1 O=C(CCCO)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O -> bronssonetine L aglycone (atypical) 1 1 O=C(CCCCO)CCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O -> broussonetinine A (atypical) 1 1 OC[C@@H](N1)[C@H](O)[C@H](O)[C@H]1CCCCCCCCCC(CCCO)=O -> BSA (atypical) 1 0 -> bucharioside aglycone (atypical) 1 1 C[C@]1(CC2)[C@@](O)([H])C[C@@H]2C(O1)(C)C -> bupleurogenin B (atypical) 1 1 C[C@](CO)([C@](CC[C@@]([C@@]1(C[C@@H](O)[C@]2(CCC(C)(CC2C1=C3)C)CO)C)4C)5[H])[C@@H](O)CC[C@]5(C)[C@@]4([H])C3=O -> burnettramic acid B aglycon (atypical) 1 1 CC(CC(C(O)=C1C([C@H]2C[C@@H](O)CN2C1=O)=O)C)CCCCCCCCCC=CCC(O)CCCC(O)CCCCCO -> burnettramic acid C aglycon (atypical) 1 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(CCCN2C\1=O)[H])=O)C)CCCCCCC/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O -> burnettramic acid D aglycon (atypical) 1 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCC/C=C/C=C/C[C@@H](CCC[C@@H](CCCCCCCO)O)O -> burnettramic acid E aglycon (atypical) 1 1 C[C@@H](C[C@@H](/C(O)=C1C([C@]2(C[C@@H](O)CN2C\1=O)[H])=O)C)CCCCCCCCCC[C@@H](CCC[C@@H](CCCCCCCO)O)O -> but-3-enohydroximol (atypical) 1 1 C=CC/C(O)=N/O -> C/C({11}CO)=C/1CC(C)(C)C[C@@H]2[C@H](C)CC[C@@H]12 (atypical) 1 0 -> C35-phosphodolichol (atypical) 1 1 CC(CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)O -> cadaverine (atypical) 1 1 NCCCCCN -> calamin (atypical) 1 0 -> calcitriol (atypical) 1 1 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C -> camptothecin (atypical) 1 1 CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccccc5c4)O -> canavaliol (atypical) 1 1 C[C@@]12CCC[C@@](C)(C(O)=O)[C@H]1[C@H](O)[C@H](O)[C@]34[C@H]2CC[C@]([C@](CO)(O)C4)(O)C3 -> candicanoside A aglycon (atypical) 1 1 C[C@@H]1[C@@H](/C=C(C)\C)[C@H]2OC[C@@]34[C@@H]1[C@H](C[C@H]3[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC4)O2 -> canescegenin (atypical) 1 1 O[C@H]1CC[C@]2(C=O)[C@@H]3[C@H]([C@@]4(O)CC[C@H](C5=CC(OC5)=O)[C@@]4(C)C[C@H]3O)CC[C@]2(O)C1 -> cannflavin B (atypical) 1 1 C/C(C)=C\CC1=C(O)C2=C(OC(C3=CC=C(C(OC)=C3)O)=CC2=O)C=C1O -> cannogenol (atypical) 1 1 C[C@]34CCC2C(CCC1C[C@@H](O)CC[C@@]12CO)[C@@]3(O)CC[C@@H]4/C5=C/C(=O)OC5 -> capensioside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@@](CC[C@@H]2CO)([H])C=CO1 -> carboxyatractyligenin (atypical) 1 1 C=C4[C@@H]3CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C(=O)O)(C(=O)O)[C@H]1CC[C@]2(C3)[C@H]4O -> cardiosdiospermin (atypical) 1 0 -> carnemycin D aglycon (atypical) 1 1 C/C=C/C=C/CCC1=CC(O)=CC(O)=C1C(O)=O -> carnemycin E aglycon (atypical) 1 1 CCC/C=C/C=C/CCC1=CC(O)=CC(O)=C1 -> carnemycin F aglycon (atypical) 1 1 CCC/C=C/C=C\CCC1=CC(O)=CC(O)=C1 -> carnemycin G aglycon (atypical) 1 1 CCC/C=C\C=C\CCC1=CC(O)=CC(O)=C1 -> carthamidin (atypical) 1 1 O=C1C(C(O)=CC(O)=C2O)=C2O[C@H](C3=CC=C(O)C=C3)C1 -> carthamin aglycon (atypical) 1 1 OC(C(O)C(O)=C1/C=C2C(C(C(/C=C/C3=CC=C(O)C=C3)=O)=C(O)C(O)C\2=O)=O)=C(C(/C=C/C4=CC=C(O)C=C4)=O)C1=O -> cartormin aglycon (atypical) 1 1 O=C(C(C(/C=C/C1=CC=C(O)C=C1)=O)=C2O)[C@@H](O)C3=C2C=C([C@H]4[C@H](O)[C@H](O)CO4)N3 -> caryan (ID 12525) (atypical) 1 0 -> caryoptoside (atypical) 1 0 -> caudatoside aglycone (atypical) 1 1 [H][C@]13C(=O)[C@@](C)(CO)C[C@@]1(O)/C=C(C)\[C@]2(CC2)[C@@]3(C)O -> CDHOH-CH(NH2)-CHOH-CH2-CDOH-CH3 (atypical) 1 1 CC(CC(O)C(N)C(O)[2H])(O)[2H] -> cell wall mannan (atypical) 1 0 -> cell wall polymer (ID 23222) (atypical) 1 0 -> cell wall polysaccharide (atypical) 1 0 -> cell wall polysaccharide (ID 27153) (atypical) 1 0 -> cell wall polysaccharide (ID 28305) (atypical) 1 0 -> centrolobol (atypical) 1 1 Oc2ccc(CCCC[C@@H](O)CCc1ccc(O)cc1)cc2 -> CH2OH-CHOH-O-CH(CH2OH)-CH2OH (atypical) 1 1 O[C@H](OC(CO)CO)CO -> CH2OHCH(CH2OH)OCH(O)CH(O)CH2OH (atypical) 1 1 O=C(C(CO)=O)OC(CO)CO -> CH2OHCH(CH2OH)OCHCH(AcNH)CH2OH (atypical) 1 1 OC(OC(CO)CO)C(NOC(C)=O)CO -> chains with fucosylated and nonfucosylated N-acetyllactosamine (LacNAc) units (atypical) 1 0 -> chains with N-acetyllactosamine (LacNAc) units (atypical) 1 0 -> chartarlactam D aglycon (atypical) 1 1 OC1=C(CC2([C@](CC[C@@H](O)C3(C)C)(C)[C@H]3CC[C@H]2C)O4)C4=C(CNC5=O)C5=C1 -> chebulic acid (atypical) 1 1 O=C(O)C[C@H](C(=O)O)[C@H]2c1c(C(=O)O)cc(O)c(O)c1OC(=O)[C@H]2O -> christinin A aglycon (atypical) 1 0 -> chrysoeriol6C (atypical) 1 0 -> cimiracemoside H aglycon (atypical) 1 0 -> cinchonain Id (atypical) 1 1 O=C(O1)C[C@@H](C2=CC(O)=C(O)C=C2)C(C(O)=C3)=C1C4=C3O[C@H](C5=CC(O)=C(O)C=C5)[C@H](O)C4 -> cis-linalool-3,6-oxide (atypical) 1 1 CC(C)(O)[C@H]1CC[C@](C)(O1)C=C -> cis-linalool-3,7-oxide (atypical) 1 1 CC1(O[C@](CC[C@H]1O)(C=C)C)C -> cis-p-menthane-1,7,8-triol (atypical) 1 1 CC(C)(O)[C@@H]1CC[C@](O)(CO)CC1 -> cis-piceatannol (atypical) 1 1 Oc2cc(O)cc(/C=C\c1ccc(O)c(O)c1)c2 -> cis-sinapic alcohol (atypical) 1 1 COC1=CC(=CC(=C1O)OC)/C=C\CO -> cis-zeatin (9-protonated) (atypical) 1 1 OC/C(C)=C\CNC1=C2NC=[N+]([H])C2=NC=N1 -> cladosporin (atypical) 1 1 C[C@H]1CCC[C@@H](O1)C[C@H]2CC3=C(C(O2)=O)C(O)=CC(O)=C3 -> clitoriacetal (atypical) 1 1 COC1=CC(O)=C2C(OC3C(O)OC4=CC(OC)=C(OC)C=C4C3(O)C2=O)=C1 -> collemin A aglycon (atypical) 1 1 N/C2=C(O)/C(=O)C(O[C@H]1N[C@@H](O)[C@@H](O)[C@H]1OCCO)C(CO)C2 -> combregenin (atypical) 1 1 C[C@@]12CC[C@@]3(C(O)=O)CCC(C)(C)[C@@H](O)[C@H]3C1=CC[C@H]4[C@@]2(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@@]5(CO)C -> combretastatin A-1 (atypical) 1 1 COC1=C(O)C(O)=C(/C=C\C2=CC(OC)=C(OC)C(OC)=C2)C=C1 -> combretastatin B-1 (atypical) 1 1 COC1=C(O)C(O)=C(CCC2=CC(OC)=C(OC)C(OC)=C2)C=C1 -> coprogen (atypical) 1 1 OCC/C(C)=C/C(N(CC/C=C/C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(CCO)\C)=O)O)NC1=O)=O)O)=O)=O)O)=O -> cordyol C (atypical) 1 1 CC1=CC(OC2=C(O)C(O)=CC(C)=C2)=CC(O)=C1 -> core mannan (atypical) 1 0 -> core, ID 147676 or ID 147677 (atypical) 1 0 -> corilagin (atypical) 1 0 -> cornin aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)C12 -> cornoside aglycone (atypical) 1 1 O=C/1/C=C\C(O)(CCO)\C=C1 -> cosmosporaside B aglycon (atypical) 1 1 C/C(C)=C\CCC(C)C(=O)CC(O)/C(C)=C/CO -> cotylenol epimer (atypical) 1 1 COC[C@]1(O)CC[C@H]2/C1=C\[C@@]3(C)CCC(C(C)C)=C3[C@@H](O)[C@H](O)[C@@H]2C -> CPS chain (ID 30228) (atypical) 1 0 -> crepiside C aglycone (atypical) 1 1 C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C(O)C[C@@H]12 -> crotaramosmin (atypical) 1 1 OC1=CC=C(C=C1)C(O2)CC(C3=C2C=CC(C/C=C(C)\C)=C3O)=O -> crotyl alcohol (atypical) 1 1 CC=CCO -> cyanoethanol (atypical) 1 1 N#CCCO -> cyclamigenin B (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45[C@@H]6C[C@@](C)(C=O)CC[C@]6(CO5)C(C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)=O -> cyclamiretin D (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4C[C@@](C)(C=O)CC5)C1(C)C -> cyclic acetal (atypical) 1 1 OC1C(CO)OC(CO)OC1 -> cycloarta-22,24-dien-27-oic acid (atypical) 1 1 C/C(=C\C=C\[C@@H](C)C1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O -> cyclobutanemethanol (atypical) 1 1 C1CC(C1)CO -> cyclonerodiol (atypical) 1 1 O[C@H]1[C@@H](C)[C@]([H])([C@](C)(O)CC/C=C(C)/C)CC1 -> cycloneroside B aglycon (atypical) 1 1 C[C@H]1[C@]([H])([C@]2(C)O[C@@H](C(C)(O)C)CC2)CC[C@@H]1CO -> cycloneroside E aglycon (atypical) 1 1 C[C@H]1[C@]([H])([C@]2(C)OC(C)(C)C(C2)=O)CC[C@]1(O)C -> cycloneroside С aglycon (atypical) 1 1 [H][C@]1([C@]2(C)O[C@@H](C(C)(O)C)CC2)C(C)=C(CO)CC1 -> cyclopassifloic acid A (atypical) 1 1 CC([C@](CO)(C[C@@H](O)[C@H]([C@H]1CC[C@]2([C@@H]3CC[C@H]4[C@](C(O)=O)([C@H](C[C@@H]([C@@]45C[C@@]35CC[C@]12C)O)O)C)C)C)O)C -> cyclopassifloic acid C (atypical) 1 1 CC([C@](CO)(CC[C@@]([C@H]1CC[C@]2([C@@H]3CC[C@H]4[C@](C(O)=O)([C@H](C[C@@H]([C@@]45C[C@@]35CC[C@]12C)O)O)C)C)(O)C)O)C -> cyclopassifloic acid D_31 (atypical) 1 0 -> cyclopassifloic acid E (atypical) 1 1 CC(C)C(O)(CO)CC[C@@](O)(C)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C -> cyclopassifloside VI aglycon (atypical) 1 0 -> cyclopropylmethanol (atypical) 1 1 C1C(C1)CO -> cynaroside A aglycon (atypical) 1 1 C[C@@H]1[C@@H](O)C[C@]2([H])[C@@]1([H])[C@@H]3[C@H]([C@](CO)(O)C(O3)=O)CCC2=C -> D-galactan I (ID: 25313) (atypical) 1 0 -> D-mannose, L-rhamnose, L-arabinose chains with 1,2 linkage (atypical) 1 0 -> dactylfungin A aglycon (atypical) 1 1 CC(CC(CO)/C=C(/C=C/C(C(c(cc(O)c1)oc1=O)(C)C)O)C)CC(C)C/C(C)=C/C=C/C(C)=C/C(CC)C -> dactylfungin B aglycon (atypical) 1 1 CC(CC(CO)/C=C(/C=C/C(C(c(c1)oc(O)cc1=O)(C)C)O)C)CC(C)C/C(C)=C/C=C/C(C)=C/C(CC)C -> dammar-20(22),24-dien-3β,12β-diol (atypical) 1 1 C/C(C)=C\C\C=C(C)/C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C -> dammar-20(22),24-dien-3β,6α,12β-diol (atypical) 1 1 C/C(C)=C\C\C=C(C)/C1CC[C@]4(C)C1[C@H](O)CC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2[C@@H](O)C[C@]34C -> dammar-24-en-3β,12β,19,20S-tetrol (atypical) 1 1 C/C(C)=C\CC[C@](O)([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@@H]3[C@]4(CC[C@@H](C(C)(C4CC[C@]32C)C)O)CO)C)C -> dammar-24-en-3β,19,20S-triol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(CO)[C@@]3([H])CC[C@]4([H])[C@@H]([C@@](C)(O)CC/C=C(C)\C)CC[C@](C)4[C@@](C)3CCC12 -> dammar-25-en-24-one-3β,12β,20S-triol (atypical) 1 1 C=C(C)C(=O)CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C -> dammar-25-en-3β,12β,20S,24R-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@H]([C@@](C)(O)CC[C@@H](O)C(C)=C)CC[C@](C)4[C@@](C)3CCC12 -> dammaran-3β,6α,12β,20R,25-pentol (atypical) 1 1 CC(C)(O)CCC[C@@](C)(O)C1CC[C@]4(C)C1[C@H](O)CC3C2(C)CC[C@H](O)[C@](C)(C)C2[C@@H](O)CC34C -> daphylloside (atypical) 1 0 -> davidigenin (atypical) 1 1 O=C(C1=C(O)C=C(O)C=C1)CCC2=CC=C(O)C=C2 -> DBCO-N3 (atypical) 1 1 OC(N(N=N1)C2C1C3=CC=CC=C3CNC4=C2C=CC=C4)=O -> deacetyasperulosidic acid aglycone (atypical) 1 1 O=C(O)C1=CO[C@@H](O)C2C(CO)=C[C@H](O)C12 -> deacetylisoipecoside aglycon (atypical) 1 1 O=C(OC)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@H]2C3=CC(O)=C(O)C=C3CCN2 -> deca-2E,4E,6E-trienoic acid (atypical) 1 1 CCC/C=C/C=C/C=C/C(=O)O -> deca-4,6,8-triyne-1-ol (atypical) 1 1 CC#CC#CC#CCCCO -> decarboxyquinovic acid (atypical) 1 1 C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C5CC[C@@]4(C)[C@@H]3CC[C@@]2(C(O)=O)CC[C@H]1C)(C)C -> deidaclin aglycon (atypical) 1 1 N#C[C@]1(O)/C=C\CC1 -> demethyleugenol (atypical) 1 1 C=CCc1ccc(O)c(O)c1 -> demethylisoalangiside aglycon (atypical) 1 1 OC1=C(O)C=C2[C@@H]3C[C@H]4[C@@H](C=C)[C@H](O)OC=C4C(N3CCC2=C1)=O -> demethyloleuropein aglycon (atypical) 1 0 -> demethyloleuropein aglycon core (atypical) 1 1 C/C=C1[C@H](CC(O)=O)C(C(O)=O)=CO[C@H]\1O -> dendranthemoside A aglycon (atypical) 1 1 O[C@@H]1CC(C)(C)[C@](/C=C/[C@H](O)C)(O)[C@H](C)C1 -> denthyrsinin (atypical) 1 1 COC1=C(O)C(OC)=C2C(C=CC3=C2C=CC(O)=C3OC)=C1 -> deoxyglabrolide (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5([H])C[C@](C(O6)=O)(C)C[C@@H]6[C@@](C)5CC[C@](C)4[C@@](C)3CCC2C1(C)C -> deoxynivalenol (atypical) 1 1 C/C4=C/[C@H]3O[C@@H]1[C@@H](O)C[C@](C)([C@@]12CO2)[C@@]3(CO)[C@H](O)C4=O -> depsitinuside aglycon (atypical) 1 1 CCCCCCCC1=CC(OC(C2=C(CCCCCC)C=C(O)C=C2O)=O)=CC(O)=C1 -> dermochrysone (atypical) 1 1 O=C1C2=C(O)C3=C(C=C(OC)C=C3O)C=C2C[C@@](C1)(O)CC(C)=O -> desacetylhookerioside (atypical) 1 0 -> desacetylscillirosidin (atypical) 1 1 O[C@@H]1C[C@]2(O)[C@@H]([C@]3(C)C1=C[C@@H](O)CC3)CC[C@@]4(C)[C@]2(O)CC[C@@H]4C5=COC(C=C5)=O -> desmethylasporyergosterol (atypical) 1 1 C/C(/C=C/C(C)C(C)C)=C/4[C@H](O)C/C3=C/2\C=C/[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]2CC[C@@]34C -> desmethylasporyergosteron (atypical) 1 1 C/C(/C=C/C(C)C(C)C)=C/4[C@H](O)C/C3=C/2\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]2CC[C@@]34C -> dextran-type polysaccharide (atypical) 1 0 -> DHPP (atypical) 1 1 OC1=CC=C(C(CCO)=O)C=C1 -> dibromobisphenol A (atypical) 1 1 CC(C1=CC=C(C(Br)=C1)O)(C2=CC=C(C(Br)=C2)O)C -> dictamnoside A aglycon (atypical) 1 1 CC(C)(O)[C@@H]3CC[C@]12OC[C@](C)(CC[C@@H]1O)C2[C@@H]3O -> dictamnoside B aglycon (atypical) 1 1 C=C1CC[C@H](O)[C@@]2(CO)CC[C@@H](C(C)(C)O)[C@@H](O)C12 -> dictamnoside C aglycon (atypical) 1 1 C/C1=C/C[C@H](O)[C@@]2(CO)CC[C@@H](C(C)(C)O)[C@@H](O)C12 -> dictamnoside C aglycone (atypical) 1 1 CC1=CC[C@H](O)[C@]2(CO)[C@@H]1[C@H](O)[C@H](C(C)(O)C)CC2 -> dictamnoside D aglycon (atypical) 1 1 CC(C)(O)[C@@H]2CC[C@]1(CO)[C@@H](O)CC[C@](C)(O)C1[C@@H]2O -> dictamnoside D aglycone (atypical) 1 1 C[C@]1(O)CC[C@@H](O)[C@@]2(CO)[C@H]1[C@@H](O)[C@@H](C(C)(O)C)CC2 -> dictamnoside E aglycon (atypical) 1 1 C[C@@]1(O)CC/C=C\C2C1[C@@H](O)C[C@]2(C)O -> dictamnoside E aglycone (atypical) 1 1 C[C@@]1(O)CCC=C[C@@]2([H])[C@@]1([H])[C@@H](O)C[C@]2(C)O -> dictamnoside F aglycone (atypical) 1 1 O[C@@H]1[C@]2(CO)[C@@]([C@H](O)[C@H](C(C)(O)C)CC2)([H])[C@](O)(C)CC1 -> didymin aglycon (atypical) 1 0 -> digitogenin (atypical) 1 0 -> dihydro-conduritol A (atypical) 1 1 O[C@H]1CC[C@@H](O)[C@H](O)[C@@H]1O -> dihydroconiferol (atypical) 1 1 COC1=CC(CCCO)=CC=C1O -> dihydrocornine aglycon (atypical) 1 1 C[C@H]1C[C@H](O)[C@@H]2C(C(O)=O)=CO[C@H]([C@@H]21)O -> dihydrojasmonate (atypical) 1 0 -> dihydrojasmonic acid (atypical) 1 0 -> dihydrokaempferol (atypical) 1 1 C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O -> dihydropenstemide aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](CC[C@@H]2CO)([H])C(CO)=CO1)=O -> dihydrosinapic alcohol (atypical) 1 1 COC1=C(O)C(OC)=CC(CCCO)=C1 -> diiodobisphenol A (atypical) 1 1 CC(C1=CC=C(C(I)=C1)O)(C2=CC=C(C(I)=C2)O)C -> DIM2BOA (atypical) 1 0 -> dioctadecylamide (atypical) 1 1 CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC -> dioxindole-3-acetic acid (atypical) 1 1 O=C(O)CC2(O)C(=O)Nc1ccccc12 -> diplazioside V aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]46CC[C@@H]5C(C)(C)OC6=O -> diplazioside VI aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC[C@H]4[C@@]3(C)CC[C@]5(O)[C@]46CC[C@@H]5C(C)(C)OC6=O -> dithioethanol (atypical) 1 1 OCCSSCCO -> divicine (atypical) 1 1 Nc1nc(N)c(O)c(=O)[nH]1 -> dodec-2E-enoic acid (atypical) 1 1 CCCCCCCCC/C=C/C(=O)O -> dodeca-2E,6E,10E-trien-1,3,7,11,12-pentol (atypical) 1 1 OC/C=C(O)\CC/C=C(O)\CC/C=C(O)\CO -> dodecan-2-ol (atypical) 1 1 CCCCCCCCCCC(C)O -> dodecane-1,11S-diol (atypical) 1 1 C[C@H](O)CCCCCCCCCCO -> dunnianoside B aglycon (atypical) 1 1 O=C1C(C)(C)[C@@](C2=CC=C(C)C=C2)(C)C[C@H]1O -> dunnisinoside aglycon (atypical) 1 1 COC(C1=CO[C@@H](O)[C@H]2[C@@H]1C=C[C@@]23[C@H](O)[C@@H](CC4=CC=C(O)C=C4)C(O3)=O)=O -> duranterectoside D aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1(O)[C@H](O)[C@H](O)[C@@]2(O)C)O -> duroin aglycone (atypical) 1 1 CC([C@H]1[C@@H]2[C@]3(OC1=O)C=C[C@H]4[C@@H]3[C@H](OC=C4CO)O2)=O -> ebuloside aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](CC([C@@H]2C)=O)([H])C(CO)=CO1)=O -> ECA (ID 11055) (atypical) 1 0 -> elatoside E (atypical) 1 0 -> elatoside F (atypical) 1 0 -> elenolic acid (atypical) 1 1 C[C@H]1[C@@H](C=O)[C@H](CC(O)=O)C(C(OC)=O)=CO1 -> ellagic acid (atypical) 1 0 -> endo-2-cineolylol (atypical) 1 1 O[C@H]1C[C@@H]2C(C)(C)O[C@]1(CC2)C -> enfumafungin aglycon (atypical) 1 1 CC(C)[C@@H](C)[C@@]5(C)CC[C@]4(C)[C@H]/3CC[C@H]1[C@@]2(C)COC(O)[C@@]1(C[C@@H](O)[C@@H]2O)C3=C\C[C@@]4(C)[C@@H]5C(=O)O -> enmenol (atypical) 1 1 CC1(C)CC[C@H](O)[C@]23[C@@H]1[C@H](O)[C@](OC3)(O)[C@]45[C@H]2CC[C@@H](C([C@H]5O)=C)[C@H]4O -> ent-16β-hydroxybeyeran-19-oic acid (atypical) 1 1 CC1(C(O)=O)CCC[C@]2(C)[C@]1([H])CC[C@@]3(C[C@@]4([H])O)[C@@]2([H])CC[C@@]4(C)C3 -> entacapone (atypical) 1 1 CCN(C(/C(C#N)=C/C1=CC(N(=O)=O)=C(O)C(O)=C1)=O)CC -> enyne alcohol (atypical) 1 1 CC(O)C#CC1=CCCCC1 -> enynediol (atypical) 1 1 C[C@@H](O)C#CC1=C(C)C[C@H](O)CC1(C)C -> epi-isoobacunoic acid (atypical) 1 0 -> epiaucubin aglycon (atypical) 1 1 OC/C1=C/[C@H](O)C2/C=C\O[C@@H](O)C12 -> epicoccamide D aglycon (1-OH form) (atypical) 1 1 O=C1C(C)N(C)C(O)=C1C(C(C)CCCCCCCCCCCCCCCCO)=O -> epicoccamide D aglycon (3-OH form) (atypical) 1 1 OC(C(N1C)C)=C(C(C(CCCCCCCCCCCCCCCCO)C)=O)C1=O -> epifusicoccin H aglycon (atypical) 1 1 CC(C)/C3=C/2[C@@H](O)[C@H](O)[C@H](C)[C@@H]/1CC[C@@H](CO)C1=C\[C@@]2(C)CC3 -> epiphlomurin aglycon (atypical) 1 0 -> epipinoresinol (atypical) 1 1 COc4ccc(C1OCC2C1COC2c3ccc(O)c(OC)c3)cc4O -> ergosta-7,22-dien-3β-ol (atypical) 1 1 C[C@H](C(C)C)C=C[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> ergostane 1 (atypical) 1 1 C[C@@H](C1CCC2[C@]1(C)CCC3C2CC=C4[C@]3(C)CCC(O)C4)C5OC(O)C(C)(O)C(O)(C)C5 -> erinacine A aglycon (atypical) 1 1 CC(C)/C3=C/2\C1=C\C=C(C=O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine B aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C/C=C(C=O)\[C@@H](O)[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine C aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C/C=C(CO)\[C@@H](O)[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine D aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine H aglycon (atypical) 1 1 CC(C)/C3=C/2\C1=C\C=C(C(=O)O)/C[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine K aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1CC(O)/C(CO)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine P aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC[C@@]2(C)CC3 -> erinacine R aglycon (atypical) 1 1 CC(C)/C3=C/2[C@H]1C[C@@H](O)/C(C=O)=C\[C@H](O)[C@]1(C)CC(=O)[C@@]2(C)CC3 -> eriodictyolC8 (atypical) 1 0 -> eriodictyolPosition (atypical) 1 0 -> eriosematin A (atypical) 1 1 CC(C)=CCc1c(O)cc(O)c2c(=O)ccoc12 -> erythro-coniferyl-pinoresinol derivative (atypical) 1 1 [H][C@@]1([C@@H](C2=CC([C@H](CO)[C@@H](O)C3=CC(OC)=C(O)C(OC)=C3)=C(O)C(OC)=C2)OC4)[C@@]4([H])[C@@H](C5=CC=C(O)C(OC)=C5)OC1 -> erythro-guaiacylglycerol (atypical) 1 1 O[C@@H](C1=CC(OC)=C(O)C(OC)=C1)[C@H](O)CO -> escinol aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(CO)C1CC[C@]3(C)C2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@H](O)[C@H]5O -> estriol (atypical) 1 1 C[C@]34CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4O -> estrone (atypical) 1 1 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O -> ethyl-1-imino-1-amine (atypical) 1 1 CC(=N)N -> etioline (atypical) 1 1 C[C@H]1CCC([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)=NC1 -> euphroside (atypical) 1 0 -> eurobenzophenone C (atypical) 1 1 OC1=CC(C)=CC(O)=C1C(C2=C(O)C=C(O)C=C2C(O)=O)=O -> euscaphic acid (atypical) 1 1 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O -> eustomoside aglycon (atypical) 1 1 O=C1C2=CO[C@@H](O)[C@H]([C@H](O)CO)[C@]2(O)CCO1 -> eutypinic acid (atypical) 1 1 C=C(C#CC1=CC(C(O)=O)=CC=C1O)C -> eutypinol (atypical) 1 1 C=C(C#CC1=CC(CO)=CC=C1O)C -> evernimicin (atypical) 1 0 -> exophilin B1 (atypical) 1 1 CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O -> ferulic aldehyde (atypical) 1 1 COC1=C(O)C=CC(/C=C/C=O)=C1 -> fisetinidol (atypical) 1 1 Oc1ccc2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 -> fomitoside C aglycon (atypical) 1 1 C/C(C)=C\CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)/C4=C(CC[C@]12C)/[C@@]3(C)CCC(=O)C(C)(C)C3CC4 -> fomitoside E aglycon (atypical) 1 1 C[C@]([C@]1(C)CC2)(CC[C@@H]1[C@@H](C/C=C/C(C)(O)C)C(O)=O)C3=C2[C@]4(C)[C@](CC3)([H])C(C)(C)[C@H](OC(C)=O)CC4 -> forpinioside B aglycon (atypical) 1 1 CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)CC[C@@]2(C)C1CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C)C(O)=O -> forpinioside C aglycon (atypical) 1 1 CC1(C)[C@H](OC(C[C@@](C)(O)CC(O)=O)=O)[C@H](O)C[C@@]2(C)[C@@]1([H])CCC3=C2CC[C@@]4(C)[C@@]3(C)CC[C@@H]4[C@@H](CCC(C(C)C)=C)C(O)=O -> fulicinerine (atypical) 1 1 CC[C@H]([C@@H](O)[C@H]1[C@H](C[C@@H](/C=C/C=C(C2=CC(O)=C3C(OC4=C3C(O)=C(CC[C@H](CO)C)C=C4)=C2)\C)C)O1)C -> fumigatoside B aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@](O)(C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O -> fumigatoside C aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O -> fumigatoside D aglycon (atypical) 1 1 C[C@@H]1N[C@H]2N(C3=C([C@]2(C[C@H]4C(N[C@H](C5=NC6=C(C(N54)=O)C=CC=C6)C)=O)O)C=CC=C3)C1=O -> fumihopaside A aglycon (atypical) 1 1 C[C@@](O)(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]45C -> fumihopaside B aglycon (atypical) 1 1 C=C(C(=O)O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@@H]3CC[C@]45C -> furost-5-en-1β,3β,22,26-tetrol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> furostan-1β,2β,3β,4β,5β,22,26-heptol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> furostan-1β,3β,4β,5β,22,26-hexol (atypical) 1 1 [H][C@]1(OC(CCC(C)CO)(O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H] -> fusarenon X (atypical) 1 1 CC(=O)O[C@@H]2[C@@H](O)[C@H]3O[C@@H]1/C=C(C)\C(=O)[C@@H](O)[C@]1(CO)[C@]2(C)[C@]34CO4 -> fuscoatroside aglycon (atypical) 1 1 C[C@]([C@@H](C)C(C)C)(CC[C@@]1(C)[C@]2(CCC3=C1CC[C@@]([H])(C(C)([C@H]([C@@H](C4)C(OC)=O)O)C)[C@@]34C)C)[C@H]2C(O)=O -> fusicoccin F aglycon O{18}C[C@]1(CC[C@]2([H])/C1=C\[C@]3({12}[C@@H](O)CC([C@]({16}CO)([H])C)=C3{9}[C@H]({8}[C@@H]([C@@H]2C)O)O)C)[H] (atypical) 1 0 -> fusicoccin S aglycon (atypical) 1 1 CC(C1=C2[C@H]([C@@H]([C@@H]([C@@H]3CC[C@@](/C3=C/[C@]2([C@H](C1)O)C)(O)CO)C)O)O)C -> galactan or arabinogalactan (atypical) 1 0 -> galactoarabinan (Gal2-Ara5) (atypical) 1 0 -> galtonioside A aglycon (atypical) 1 1 C[C@H]1[C@H]2[C@@H](O[C@@H](/C=C(C)\C)[C@@H]1O)C[C@@H]3[C@]2(C)C[C@@H](O)[C@H]4[C@H]3CC[C@H]5[C@]4(CO)[C@@H](O)C[C@H](OC(C6=CC(OC)=C(OC)C(OC)=C6)=O)C5 -> gamabufotalin (atypical) 1 1 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](O)C[C@@]4(C)[C@]3(O)CC[C@@H]4C5=COC(C=C5)=O -> gentrogenin (atypical) 1 1 [H][C@]1(O[C@]2(OC[C@H](C)CC2)[C@@H](C)[C@@]1([C@]34C)[H])C[C@@]3([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC4=O -> germacra-1(10),4(5)-dien-2α,6α,7β,11β-olide (atypical) 1 1 O[C@@H]1/C=C(C)/CCC([C@@]2(C)[H])[C@H](OC2=O)/C=C(C)/C1 -> germacranolide derivative 2 (atypical) 1 1 C/C1=C\CC/C(CO)=C/[C@H]([C@H](C2=C)CC1)OC2=O -> gigantol (atypical) 1 1 COC1=C(O)C=C(CCC2=CC(O)=CC(OC)=C2)C=C1 -> gingkotoxin5' (atypical) 1 0 -> GlcNAc1Gal2Glc5Kdo2 (atypical) 1 0 -> gleditsiasaponin C aglycon (atypical) 1 0 -> glinoside A aglycon (atypical) 1 1 C[C@]12CCC(C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]4[C@@]3(C)C[C@H](O)[C@H]5[C@]4(C)CC[C@]5(O)C(C)(O)C)=O -> glinoside B aglycon (atypical) 1 1 C[C@]12CCC(C(C)(C)[C@@H]1CC[C@]3(C)[C@@H]2C[C@@H](O)[C@H]4[C@@]3(C)C[C@H](O)[C@H]5[C@]4(C)CC[C@@H]5C(C)(O)C)=O -> gliocladinin D aglycon (atypical) 1 1 COC1=CC=C(C2=C(O)C(OC)=C(C3=CC=C(OC)C=C3)C(O)=C2OC)C=C1 -> glochidionolactone A aglycon (atypical) 1 1 O=C1C=C2C=C[C@H](O)C[C@@H]2O1 -> glochidionolactone B aglycon (atypical) 1 1 O=C1C=C2CC[C@@H](O)C[C@H]2O1 -> glucan moiety (atypical) 1 0 -> glucoalissin (atypical) 1 0 -> glucobarbarin (atypical) 1 0 -> glucobarbarin aglycon (atypical) 1 0 -> glucobrassicanapin (atypical) 1 0 -> glucobrassicianapin aglycon (atypical) 1 0 -> glucobrassicin (atypical) 1 0 -> glucoiberin (atypical) 1 0 -> gluconapin (atypical) 1 0 -> gluconapin aglycon (atypical) 1 0 -> gluconapoleiferin (atypical) 1 0 -> gluconapoliferin (atypical) 1 0 -> gluconasturtiin aglycon (atypical) 1 0 -> glucoraphanin aglycon (atypical) 1 0 -> glucoraphenin aglycon (atypical) 1 0 -> glucosibarin (atypical) 1 0 -> glutaric acid (atypical) 1 1 O=C(O)CCCC(=O)O -> Glycogen, amylopectin (atypical) 1 0 -> glycyrrhetinic acid (atypical) 1 1 OC1CC[C@@]2(C)[C@](CC[C@]([C@@](CC[C@]3(C)[C@@]4([H])C[C@@](C)(C(O)=O)CC3)(C)C4=C5)(C)[C@]2([H])C5=O)([H])C1(C)C -> glyoxal-lysine dimer (atypical) 1 1 C1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N -> glyoxalic acid (atypical) 1 1 OCC(O)C(O)=O -> gonocaryoside E core aglycon isomer (atypical) 1 1 C[C@H](O)C1[C@H](O)O/C=C(C(=O)O)\C1CC(=O)O -> goodyerin aglycon (atypical) 1 1 OC1=C(C2=CC(O)=C(O)C=C2)OC3=C(CC4=CC(OC)=C(O)C(OC)=C4)C(O)=CC(O)=C3C1=O -> guaianolide 1 (atypical) 1 1 C=C(C[C@@H](O)C1[C@@H]2OC(C1=C)=O)[C@@]3([H])[C@]2([H])C([C@@H](O)C3)=C -> gulsamanin aglycone (atypical) 1 1 Oc4cc3cc(O)c(O)c(c1c(O)ccc2ccc(=O)oc12)c3oc4=O -> gymnestrogenin (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@H](O)[C@]5(CO)[C@H]4CC(C)(C)[C@@H](O)C5 -> gymnocladussaponin G aglycon (atypical) 1 0 -> gynocardin aglycon (atypical) 1 1 O[C@@H]1[C@@H](O)[C@@](C#N)(O)C=C1 -> H or O-methyl phosphamide (atypical) 1 1 OP(OC)(N)=O -> H or O-methylphosphamide (atypical) 1 1 OP(OC)(N)=O -> halosmysin C aglycon (atypical) 1 1 O=C1/C=C/[C@@H](O)[C@H](O)C[C@@H](C)OC(/C=C/C[C@H](C)O1)=O -> hannokinol (atypical) 1 1 Oc2ccc(CC[C@H](O)C[C@@H](O)CCc1ccc(O)cc1)cc2 -> hapepunine (atypical) 1 1 [H][C@]12[C@@](CC[C@]3(C)[C@@H]([C@@H]([C@H]4N(C)C[C@@H](C)CC4)C)[C@H](O)C[C@]32[H])([H])[C@@]5(C)CC[C@@H](O)CC5=CC1 -> harzianoside A aglycon (atypical) 1 1 O[C@H]1C[C@@H](C)[C@]2(CCC(C)=C3C4=O)[C@]([H])([C@@]3(C4)C)C[C@H]1C2(C)C -> harzianoside B aglycon (atypical) 1 1 C/C1=C\[C@@H](O)C/C(CO)=C/C[C@@H]2CCC(C)=C(CC1)C2(C)C -> hastatoside aglycon (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@H](C)CC(=O)[C@]12O -> HDIBOA (atypical) 1 0 -> hebevinoside aglycon (atypical) 1 1 O[C@H]1C[C@@]2(C)[C@]3([H])CC=C4C(C)(C)[C@@H](O)CC[C@@]4([H])[C@]3(C)CC[C@]2(C)[C@H]1[C@@H](CC/C=C(C(O)=O)\C)C -> heloniogenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])C[C@@H](O)[C@]4(C)[C@]13[H] -> hemsleyanoside A aglycon (atypical) 1 1 OC(C=C/12)=CC(O)=C2[C@H](C3=CC(O)=CC(O)=C3)[C@@H](C4=CC=C(O)C=C4)C1=C\C5=CC=C(O)C=C5 -> hemsleyanoside B aglycon (atypical) 1 1 OC(C=C1)=CC=C1[C@H](O2)[C@H](C3=CC(O)=CC(O)=C3)C4=C2C=C(O)C=C4/C=C/C5=CC=C(O)C=C5 -> hemsleyanoside C aglycon (atypical) 1 1 OC(C=C12)=CC(O)=C2[C@@H](C3=CC=C(O)C=C3)[C@H](C4=C5C(O)=CC6=C4[C@@H](C7=CC(O)=CC(O)=C7)[C@H](C8=CC=C(O)C=C8)O6)[C@@H]1[C@@H]5C9=CC=C(O)C=C9 -> hemsleyanoside D aglycon (atypical) 1 1 OC(C=C12)=CC(O)=C2[C@@H](C3=CC=C(O)C=C3)[C@H](C4=C5[C@@H](C6=C7C(O)=CC(O)=C6)[C@H](C8=CC=C(O)C=C8)OC5=CC(O)=C4)[C@H]1[C@H]7C9=CC=C(O)C=C9 -> heptadec-8E-ene-2,16-diol (atypical) 1 1 CC(O)CCCCC/C=C/CCCCCCC(O)C -> heptadec-9E-ene-1,16-diol (atypical) 1 1 CC(O)CCCCC/C=C/CCCCCCCCO -> heptane-1,2,3,4,5,6,7-heptol (atypical) 1 1 OCC(O)C(O)C(O)C(O)C(O)CO -> hesperetin chalcone (atypical) 1 1 COc1ccc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc1O -> hexacosanethionic acid (atypical) 1 1 CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=S -> hexadec-6Z,9Z-dienoic acid (atypical) 1 1 O=C(O)CCCC/C=C\C/C=C\CCCCCCCC -> hexadec-7Z-enoic acid (atypical) 1 1 CCCCCCCC/C=C\CCCCCC(=O)O -> hexadec-9Z-enoic acid (atypical) 1 1 O=C(O)CCCCCCC/C=C\CCCCCC -> hexadecane-1,15-diol (atypical) 1 1 CC(O)CCCCCCCCCCCCCCO -> hexadecane-1,16-diol (atypical) 1 1 OCCCCCCCCCCCCCCCCO -> hexose region (atypical) 1 0 -> hirtusneanine (atypical) 1 1 CC(C=C1O[C@]2(C3=C(C[C@H]([C@H]2O)C)O)CO)=C(C4=C(C=C5O[C@@]6(C(C(C5=C4O)=O)=C([C@@H]([C@H]([C@@H]6O)C)C)O)C(OC)=O)C)C(O)=C1C3=O -> hirundigenin R1 (atypical) 1 1 O[C@H](C1)CC[C@@]2(C)C1=CC[C@@H]3[C@@H]2CC[C@@]45[C@]3(O)O[C@@]6([H])[C@]4([H])[C@@](OC6)(C)OC5 -> HOCH2-CH(COOH)-CH(OH)-CH2OH (atypical) 1 1 O=C(O)C(C(CO)O)CO -> holacurtinol aglycon (atypical) 1 1 CC(=O)[C@H]3C[C@H](O)[C@]4(O)C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C -> hookerioside (atypical) 1 0 -> hopan-17,24-diol-28,22-olide (atypical) 1 1 C[C@]1(CO)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C(O6)=O)CC[C@H](C6(C)C)[C@]5(O)CC[C@](C)4[C@@](C)3CCC12 -> hopan-24-ol-28,22-olide (atypical) 1 1 C[C@]1(CO)CCC[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C(O6)=O)CC[C@H](C6(C)C)[C@@]([H])5CC[C@](C)4[C@@](C)3CCC12 -> HS-toxin A aglycon (atypical) 1 1 O[C@H]1CC(C)=C(C[C@@H](C(CO)=C)CC2)C2(C)C1 -> HS-toxin B aglycon (atypical) 1 1 O[C@H]1CC([C@@](C[C@@H](C(CO)=C)CC2)([H])C2(C)C1)=C -> HS-toxin C aglycon (atypical) 1 1 O[C@H]1C=C(C)[C@@](C[C@@H](C(CO)=C)CC2)([H])C2(C)C1 -> hyalodendroside A aglycon (atypical) 1 1 O=C1CC2C3(CC[C@]4([C@@]5(CC[C@@]6([H])C(C)([C@H]([C@@H](C[C@@]6([C@]5(CCC4=C31)[H])CO)OC(C)=O)O)C)C)C)[C@@H](CC[C@H]2C)O -> hyalodendroside B aglycon (atypical) 1 1 O=C1CC(C(C)C)C2(CC[C@]3([C@@]4(CC[C@@]5([H])C(C)([C@H]([C@@H](C[C@@]5([C@]4(CCC3=C21)[H])CO)OC(C)=O)O)C)C)C)C -> hydramacroside A aglycone (atypical) 1 1 C=CC1C(O)OC=C2C(=O)O[C@@H](CC(=O)C[C@@H](O)CCc3ccc(O)cc3)C[C@H]21 -> hydramacroside B aglycone (atypical) 1 1 C=C[C@@H]1[C@@H]2CC(CC(=O)C[C@@H](O)CC(=O)CCc3ccc(O)cc3)OC(=O)C2=CO[C@H]1O -> hydroconiferyl alcohol (atypical) 1 1 COc1cc(ccc1O)CCCO -> hydroxybrassicin aglycon (atypical) 1 0 -> hydroxydestruxin B (atypical) 1 1 CC[C@@H]([C@H](NC([C@@H]1CCCN1C([C@H](O2)CC(C)(O)C)=O)=O)C(N([C@H](C(N([C@H](C(NCCC2=O)=O)C)C)=O)C(C)C)C)=O)C -> hydroxyethylidene acetal (atypical) 1 1 OC(O)CO -> hydroxyquinol (atypical) 1 0 -> hymatoxin K aglycon (atypical) 1 1 O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4[C@]3(O)CC[C@@](CCO)(C)C4[H] -> hymatoxin L aglycon (atypical) 1 1 O=C1[C@@]2(C)CCC[C@@]3(C)[C@@]2([H])C(O1)C=C4[C@]3([H])CC[C@@](CCO)(C)[C@@H]4O -> hypomonticuside aglycon (atypical) 1 1 CO[C@@]1(C)CCC[C@@]2(C)C1CC=C3C2CC[C@@](CCO)(C)C3 -> hypoxyloside A aglycon (atypical) 1 1 C[C@]1(C(O2)=O)CCC[C@]3(C)[C@@]4([H])CC[C@](C)(CCO)CC4=C[C@]2([H])[C@@]13[H] -> hypoxyloside B aglycon (atypical) 1 1 C[C@@]1(CCO)CC2=CC[C@@]3([H])C(C(O)=O)=C(C)CC[C@]3(C)[C@@]2([H])CC1 -> hypoxyloside C aglycon (atypical) 1 1 C[C@]1(CC2=CC[C@]3([C@@](C(O)=O)(CCC[C@@]3([C@]2(CC1)[H])C)CO)[H])CCO -> hypoxyloside D aglycon (atypical) 1 1 C[C@@]1([C@H](CC[C@@]2([C@]3(CC[C@](CCO)(CC3=CC[C@@]12[H])C)[H])C)O)C(O)=O -> hypoxyloside E aglycon (atypical) 1 1 O=C1[C@H](C)CC[C@]2(C)[C@@]3([H])CC[C@](C)([C@H](O)CO)CC3=CC[C@@]12[H] -> hypoxyloside F aglycon (atypical) 1 1 C[C@]1(C(O)=O)CCC[C@@]2(C)[C@H]1CC=C3[C@@H]2CC[C@](C)([C@@H](O)CO)C3 -> icariside B3 aglycon (atypical) 1 1 CC(/C=C/[C@]12C(C)(C)[C@H](O)[C@H](O)C[C@@]1(C)O2)=O -> icariside B4 aglycon (atypical) 1 1 CC(CCC1=C(C)C[C@@H](O)C[C@]1(C)CO)=O -> icariside E1 aglycon (atypical) 1 1 OC[C@H](OC1=C(C=C(C=C1O)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O -> icariside E2 aglycon (atypical) 1 1 OC[C@@H](OC1=C(C=C(C=C1O)CCCO)OC)[C@@H](C2=CC=C(C(OC)=C2)O)O -> icariside E3 aglycon (atypical) 1 1 OCCCC1=CC(OC)=C(O)C(C(CO)CC2=CC=C(O)C(OC)=C2)=C1 -> icariside E4 aglycon (atypical) 1 1 OC1=CC=C([C@@H]2OC3=C(C=C(CCCO)C=C3OC)[C@H]2CO)C=C1OC -> icariside F1 aglycon (atypical) 1 1 OCC1=CC(C/C=C(C)/C)=C(O)C=C1 -> ichangensin (atypical) 1 1 CC1(C)O[C@](C)(O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O -> ichangin (atypical) 1 0 -> icos-11Z-enoic acid (atypical) 1 1 O=C(O)CCCCCCCCC/C=C\CCCCCCCC -> ilexosapogenin B (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]4[C@H]5C)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@H]5CO -> imperialine (atypical) 1 1 C[C@H]1CC[C@@H]6N(C1)C[C@H]5[C@@H]4C[C@H]3[C@@H](CC(=O)[C@H]2C[C@@H](O)CC[C@@]23C)[C@@H]4CC[C@H]5[C@]6(C)O -> indigotide C aglycon (atypical) 1 1 C/C=C/C=C/C(CC1=C2C[C@@H]3C4=CC(O)=C(O)C(O)=C4CO[C@@](/C=C/C=C/C)3OC2=C(O)C(O)=C1)=O -> indigotide D aglycon (atypical) 1 1 C/C=C/C=C/C(CC1=C2C[C@H]3C4=CC(O)=C(O)C(O)=C4CO[C@](/C=C/C=C/C)3OC2=C(O)C(O)=C1)=O -> indigotide E aglycon (atypical) 1 1 C/C=C/C=C/C(CC1=C(CC2=C3O[C@H]([C@@H](C(C3=C(C4=C2C=C(O)C=C4O)O)=O)C)C)C(O)=C(O)C(O)=C1)=O -> indol-3-ylmethyldesulfoglucosinolate (atypical) 1 0 -> indole-3-propionic acid (atypical) 1 0 -> indoloditerpene (atypical) 1 1 [H][C@]1(C2)[C@]([C@](CC[C@H](O)[C@]3(CC/C=C(C)\C)C)(C)[C@@]3([H])CC1)(C)C4=C2C5=CC=CC=C5N4 -> inermoside aglycon (atypical) 1 1 OC([C@]12CC[C@@H](C(C)=C)[C@@H]1[C@H]3C[C@@H](O)[C@H]4[C@](CC[C@@H](C(C)=C)[C@@]4(CCC(OC)=O)C)(C)[C@]3(C)CC2)=O -> integrifonol A (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@](C(C)=C)(O)[C@H](O)C2)[C@@]1(O)C -> integrifoside A aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](C(C)=C)[C@H](O)C2)[C@@]1(O)C -> integrifoside B aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@@H](C(C)=C)[C@@H](O)C2)[C@@]1(O)C -> integrifoside D aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](C(C)(O)C)C(C2)=O)[C@@]1(O)C -> integristerone A (atypical) 1 1 C[C@]12CC[C@H]3C([C@]1(O)CC[C@@H]2[C@]([C@H](O)CCC(C)(O)C)(O)C)=CC([C@H]4[C@]3(C)[C@H](O)[C@H](O)[C@H](O)C4)=O -> ipolamiide aglycone (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@](C)(O)CC[C@]12O -> ipurolic acid (atypical) 1 1 CCCC(O)CCCCCCCC(O)CC(O)=O -> irisolidone (atypical) 1 1 COc3ccc(c2coc1cc(O)c(OC)c(O)c1c2=O)cc3 -> iso-2-hydroxyundecanoic acid (iso-11:0 (2-OH)) (atypical) 1 1 CC(C)CCCCCCC(O)C(O)=O -> iso-obacunoic acid (atypical) 1 0 -> iso-pentanol (atypical) 1 1 C=C(C)CCO -> isoangustone A (atypical) 1 1 C/C(C)=C\CC1=CC(C2=COC3=C(C2=O)C(O)=C(C/C=C(C)\C)C(O)=C3)=CC(O)=C1O -> isodahurinol (atypical) 1 0 -> isodihydrocadambine aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@H]2[C@@H]1C[C@@H]3C4=C(C5=CC=CC=C5N4)CCN3[C@H]2CO)OC -> isoetin (atypical) 1 1 O=C(C1=C(O)C=C(O)C=C1O2)C=C2C3=C(O)C=C(O)C(O)=C3 -> isofucosterol (atypical) 1 1 C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C -> isolimonic acid (atypical) 1 0 -> isologanine (atypical) 1 0 -> isopentenol (atypical) 1 1 C/C(C)=C\CO -> isopentenyladenosine (atypical) 1 0 -> isopeonol (atypical) 1 1 CC(=O)C1=C(C=C(C=C1)O)OC -> isoptaquilosin (atypical) 1 1 [H][C@@]3(C)C[C@@]2(O)/C=C(C)\[C@]1(CC1)[C@](C)(O)[C@@]2([H])C3=O -> isoquercitrin (atypical) 1 0 -> isoterrestrosin B aglycon (atypical) 1 1 C[C@H]1CC[C@]2(OC1O)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6)O2 -> isotorachrysone (atypical) 1 1 COC1=CC(O)=CC2=C1C(O)=C(C(C)=O)C(C)=C2 -> ivasperin (atypical) 1 1 C[C@]12C[C@H]3[C@@H](C[C@@H]1C(=C)C[C@H]([C@@H]2O)O)C(=C)C(=O)O3 -> ixerin D aglycon (atypical) 1 0 -> ixerin F aglycon (atypical) 1 1 C=C1[C@H](O)C[C@@H]2[C@H](OC([C@H]2C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C -> ixerin Y aglycone (atypical) 1 1 C=C1C(=O)O[C@@H]2[C@H]3C(O)=CCC3=C(C)C[C@H](O)[C@@H]12 -> ixoroside (atypical) 1 0 -> ixoside aglycon (atypical) 1 1 O=C(O)/C1=C/C[C@@H]2/C(C(=O)O)=C\O[C@@H](O)[C@H]12 -> jasmonate (atypical) 1 0 -> jasmonic acid (atypical) 1 0 -> jatamansinol (atypical) 1 1 CC3(C)Oc2ccc1ccc(=O)oc1c2C[C@H]3O -> jejucarboside B aglycon (atypical) 1 1 C=CC1=CC(Cl)=C([C@](O)([H])[C@]2(O)C3=C[C@@]4([H])[C@]2([H])OC(O4)=O)C3=C1 -> jejucarboside C aglycon (atypical) 1 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=CC=C(C=C)C(Cl)=C3C2=C[C@]1([H])O -> jejucarboside D aglycon (atypical) 1 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])O -> jejucarboside E aglycon (atypical) 1 1 O[C@]1([H])[C@]2(O)[C@@](O)([H])C3=C(Cl)C=C(C=C)C=C3C2=C[C@]1([H])OC(OC)=O -> juglanthraquinone A (atypical) 1 1 CCOC(C(C=C(C=C1C(C2C(O)=CC=CC23)=O)C(O)=O)=C1C3=O)=O -> jujubogeninAdd20 (atypical) 1 0 -> julibrogenin B (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@@](C)(CO)[C@@H]6C[C@@](C(O6)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> ketologanic acid aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC(=O)[C@@H]2C)O -> khafrefungin aglycon (atypical) 1 1 CCCCCCCCCC[C@H](C)[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C(=O)[C@H](C)/C=C(C)\C(=O)O -> kinetin (9-protonated) (atypical) 1 1 C1(CNC2=C3C([NH+]=CN3)=NC=N2)=CC=CO1 -> kingiside aglycon (atypical) 1 0 -> kinoin B (atypical) 1 1 C[C@@]1(C2)[C@@H]([C@](O)(C)C(CCC(O)(C)C)=O)[C@H](O)C[C@@]1(C)[C@]3([H])CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@]3([H])C2=O -> kitigenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> krasilnikolide A aglycon (atypical) 1 1 C/C([C@H](O)[C@@H](C)C(O1)=O)=C\C=C\[C@H](C)C/C(C)=C/[C@@H](C)[C@H](O)C[C@@H](O)/C(C)=C/[C@@H](C)[C@H]1/C(C)=C/C -> kryptogenin (atypical) 1 1 C[C@H](CCC(=O)[C@@H](C)[C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO -> kudzusapogenol C (atypical) 1 1 C[C@@]5(C)CC4/C3=C/CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@@]2(C)[C@]3(C)CC[C@@]4(C)C[C@@H]5O -> kurarinone (atypical) 1 1 C=C(C)C(C/C=C(C)\C)C(C)C1=C(O)C=C(OC)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3O -> l(10),3,11(13)-guaiatriene-12,6-olide-2-one (atypical) 1 1 CC1=C(O)C(C2=C(C)CC[C@@H]3[C@H](OC(C3=C)=O)[C@H]21)=O -> L-erythro-neopterin (atypical) 1 1 Nc2nc1ncc([C@H](O)[C@H](O)CO)nc1c(=O)[nH]2 -> L-erythronic acid 1,4-lactone (atypical) 1 1 O=C1OC[C@@H]([C@@H]1O)O -> L-leucinol (atypical) 1 1 CC(C)C[C@H](N)CO -> L-p-hydroxyphenyl lactic acid (atypical) 1 1 O=C(O)[C@@H](O)Cc1ccc(O)cc1 -> L-threo-biopterin (atypical) 1 1 C[C@H](O)[C@@H](O)c2cnc1[nH]c(N)nc(=O)c1n2 -> lab-13(E)-en-8α,15,19-triol (atypical) 1 1 C[C@]1(CO)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@@H]2CC/C(C)=C/CO -> laciniatoside IV aglycon (atypical) 1 0 -> laciniatoside V aglycon (atypical) 1 0 -> lactone of deacetyasperulosidic acid aglycone (atypical) 1 1 O=C1OC2C=C(CO)C3C2C1=CO[C@H]3O -> lactucide A aglycon (atypical) 1 1 C[C@H]1[C@@H]2CC/C(C=O)=C\C[C@H](O)/C(C)=C/[C@H]2OC1=O -> lactucin (atypical) 1 1 CC1=C2[C@H](C(CO)=CC2=O)[C@@H]3[C@H](C(C(O3)=O)=C)[C@@H](O)C1 -> lactyl-peptide (atypical) 1 0 -> laetiposide F aglycon (atypical) 1 1 CC(C(CC[C@@H](C(O)=O)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)CCC3=C2[C@H](O)C[C@@H]4[C@]3(C)CC[C@H](O)C4(C)C)=C)C -> lamiide aglycone (atypical) 1 1 COC(=O)/C1=C/O[C@@H](O)C2[C@@](C)(O)[C@@H](O)C[C@]12O -> lamiridoside (atypical) 1 0 -> lamouroxide (atypical) 1 0 -> lantanoside aglycon (atypical) 1 1 C=C([C@@H]1[C@H](CO)[C@@H](CO)CC1)CO -> lavandufolioside (atypical) 1 0 -> lecaniside D aglycon (atypical) 1 1 CC(C1=CC(OC)=C(C=C1)O)=O -> lethedocine (atypical) 1 1 COc1cc(O)c2c(=O)cc(-c3cc(O)c(OC)c(OC)c3)oc2c1 -> leucinostatin A (atypical) 1 1 CCC(=O)C[C@@H](O)C[C@@H](C)C[C@H](NC(=O)[C@@H]1C[C@H](C)CN1C(=O)/C=C/[C@@H](C)CC)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C -> Lewis (x/y) antigen-O-antigen (ID 29415) (atypical) 1 0 -> Lewis (y) antigen (atypical) 1 0 -> lignan 8 (atypical) 1 1 OCC(OC1=C(C=C(C=C1)CCCO)O)[C@@H](C2=CC=C(C(OC)=C2)O)O -> lilagenin (atypical) 1 1 C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1 -> limonin (atypical) 1 1 CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]12O[C@@H]2C(=O)O -> linarioside aglycon (atypical) 1 1 C[C@@]1(O)[C@H]2[C@@H](OC=C[C@]2([C@@H]([C@H]1Cl)O)O)O -> linolenate or linoleate (atypical) 1 0 -> linolenic acid or linoleic acid (atypical) 1 0 -> loniceracetalide A aglycon (atypical) 1 1 C[C@@H]1[C@@H](O[C@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(OC)=O)O)C=C)C -> loniceracetalide B aglycon (atypical) 1 1 C[C@H]1[C@H](O[C@H](O1)C[C@H]2[C@H]([C@@H](OC=C2C(OC)=O)O)C=C)C -> lotaustralin (atypical) 1 0 -> luciamin aglycon (atypical) 1 1 C[C@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H]([C@H](O)[C@@H]4[C@]3(C)CC[C@H]5[C@H]4CC=C6[C@]5(C)CC[C@H](O)C6)O2 -> lumazine (atypical) 1 1 O=c2nc1[nH]ccnc1c(=O)[nH]2 -> lup-20(29)-en-3α,11α,23-triol-28-oic acid (atypical) 1 1 C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4([H])[C@@]5([H])[C@H](C(C)=C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> lyaloside aglycon (atypical) 1 1 C=C[C@@H]1[C@@H](C(C(O)=O)=CO[C@H]1O)CC2=NCCc(c2[nH]3)c4c3cccc4 -> lyalosidic acid aglycon (atypical) 1 1 C=C[C@@H]1[C@H](CC2=NC=CC3=C2NC4=CC=CC=C34)C(C(O)=O)=CO[C@H]1O -> lyoniresinol (atypical) 1 1 OC1=C(OC)C=C2CC(CO)C(CO)C(C3=CC(OC)=C(O)C(OC)=C3)C2=C1OC -> macedonoside C (atypical) 1 0 -> macrolactin A (atypical) 1 1 CC1CCC/C=C/C=C/C(CC(C/C=C\C=C\C(C/C=C/C=C\C(=O)O1)O)O)O -> macrophyllogenin (atypical) 1 1 CC1(C)CCC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H] -> madecassic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> majoroside (atypical) 1 0 -> majoroside aglycon (atypical) 1 0 -> maleic acid (atypical) 1 1 O=C(O)/C=C\C(O)=O -> malfilamentoside B aglycon (atypical) 1 1 O=C1OC(C(C(C2=CC=CC=C2)O)=C1C3=CC=CC=C3)O -> malsteroside C aglycon (atypical) 1 1 C/C([C@H]1CCC2C3=C(C(C)=C4CC(CCC4=C3)O)[C@H](O)C[C@]12C)=C\C(O)C(C)C(C)C -> maltol (atypical) 1 1 O=C1C=COC(C)=C1O -> mannan (atypical) 1 0 -> mannan backbone polysaccharide (ID 12034) (atypical) 1 0 -> mannan core (atypical) 1 0 -> mannan with inner core, ID 41207 (atypical) 1 0 -> manniflavanone (atypical) 1 0 -> marcogenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6([H])C[C@@H](O)[C@@H](O)C[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> marmesinine aglycon (atypical) 1 1 OC(C)(C)[C@@H](C1)CC(C1=C2)=CC3=C2OC(C=C3)=O -> mathemycin A aglycon (atypical) 1 1 C/C1=C/C(C)C(O)/C(C)=C\C(O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(C(C)CC(C)CCCCCCN)OC(=O)CCC(C)C(O)CC/C=C\C(C)C1O -> mearnsetin (atypical) 1 1 COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O -> meglutol (atypical) 1 1 OC(CC(C)(CC(O)=O)O)=O -> meltoside aglycon (atypical) 1 1 O[C@H]1[C@@]2([H])[C@@]([C@H](O)C=C2CO)(O)C=CO1 -> menisdaurilide (atypical) 1 1 O=C2/C=C\1/C=C\[C@@H](O)C[C@H]1O2 -> mericeramide A aglycon (atypical) 1 1 OC[C@H](N)[C@H](O)/C=C/CCC(O)C(C)(O)CCCCCCCC -> mericeramide B aglycon (atypical) 1 1 OC[C@H](N)[C@H](O)/C=C/CCC(Cl)C(C)(O)CCCCCCCC -> meso-hannokinol (atypical) 1 1 Oc2ccc(CC[C@H](O)C[C@H](O)CCc1ccc(O)cc1)cc2 -> metachelin A aglycon (atypical) 1 1 OCC/C(C)=C/C(N(CCC[C@@H](C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(CCO)\C)=O)O)NC1=O)=O)O)=O)=O)[N+](C)([O-])C)O)=O -> metachelin B aglycon (atypical) 1 1 OCC/C(C)=C/C(N(CCC[C@@H](C(OCC/C(C)=C/C(N(CCC[C@@H]1NC([C@H](CCCN(C(/C=C(CCO)\C)=O)O)NC1=O)=O)O)=O)=O)N(C)C)O)=O -> methanol-d3 (atypical) 1 1 [2H]C([2H])(O)[2H] -> methoxycarbonyldiorcinol (atypical) 1 1 COC(C1=C(O)C=C(OC2=CC(C)=CC(O)=C2)C=C1C)=O -> methoxyneoglucobrassicin aglycon (atypical) 1 0 -> methylacetophenone (atypical) 1 1 CC(=O)c1cc(C)c(O)cc1O -> methyldesacetylasperulosidic acid (atypical) 1 0 -> methylglyoxal-lysine dimer (atypical) 1 1 CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N -> microcarpin (atypical) 1 1 OC1=CC=CC(C(C2=C3C(O)=C(C4=C(O)C5=C(C(C(C=C(C)C=C6O)=C6C5=O)=O)C=C4)C(C)=C2)=O)=C1C3=O -> monomelittoside (atypical) 1 0 -> monoterpene glycoside (atypical) 1 1 O[C@]1([C@]2(CO)C3=O)CC2[C@H](O)C[C@@]1(O3)C -> monotropein (atypical) 1 0 -> monotropein aglycon (atypical) 1 1 O[C@@H]1OC=C(C(O)=O)[C@@H]2[C@H]1[C@](CO)(O)C=C2 -> moracin P (atypical) 1 1 CC1(C)C(O)CC2=C(C=C3C(C=C(C4=CC(O)=CC(O)=C4)O3)=C2)O1 -> morroniside aglycon (atypical) 1 0 -> mudanpioside G aglycone (atypical) 1 1 C/C1=C/C(=O)[C@H]2C[C@@]1(O)[C@@]2(C)CO -> mussaendoside Q aglycon (atypical) 1 1 C[C@H]1[C@@H](C)OC([C@H]1NC(/C(C)=C/C=C/[C@H]([C@H]2CC[C@](C(CC[C@@H]3[C@]4(C)CC[C@H](O)C3(C)C)=C4C)(C)[C@H]2CO)C)=O)=O -> mussaendosidic acid (atypical) 1 0 -> mutilin (atypical) 1 1 C=C[C@@]1(C)[C@@H](O)[C@H](C)[C@]23[C@]([C@]([C@H](O)C1)([C@H](C)CC2)C)(C(CC3)=O)[H] -> mycoketide C30 (atypical) 1 1 CCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(O) -> mycoketide C32 (atypical) 1 1 CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC(O) -> mycolate (C80) (atypical) 1 1 CCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O -> mycolate-arabinan-galactan (atypical) 1 0 -> myrotheside C aglycon (atypical) 1 1 CO[C@@H]1O[C@H]6C[C@H]2C(C)(C)[C@@H](O)CC[C@@]12/C5=C/C[C@]4(C)[C@H]3[C@H](O)C[C@@H](C(C)C)[C@]3(C)CC[C@@]4(C)[C@@H]56 -> myrotheside D aglycon (atypical) 1 1 CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]3(C)[C@H]5/C(=C\C[C@]23C)[C@]46CC[C@@H]7OC4O[C@H]5C[C@H]6C7(C)C -> N(6),N(6),N(6)-trimethyl-L-lysine (atypical) 1 1 C[N+](C)(C)CCCC[C@@H](C(=O)O)N -> N(6)-dimethyladenosine 5'-phosphomorpholidate (atypical) 1 1 CN(C)c1ncnc2c1ncn2[C@@H]4O[C@H](COP(=O)(NCCCC[C@H](N)C(=O)O)N3CCOCC3)[C@@H](O)[C@H]4O -> N-(2-hydroxybenzyl)acetamide (atypical) 1 1 CC(=O)NCc1ccccc1O -> N-(2-hydroxyphenyl)-2-hydroxyacetamide (atypical) 1 1 O=C(CO)Nc1ccccc1O -> N-(2-hydroxyphenyl)acetamide (atypical) 1 1 CC(=O)Nc1ccccc1O -> N-(3,4-dihydroxyphenyl)acetamide (atypical) 1 1 CC(=O)Nc1ccc(O)c(O)c1 -> N-(diaminomethylidene)formamide (atypical) 1 1 N=C(N)NC=O -> N-acetyl-2,3-dihydroxypropenamine (atypical) 1 1 OCC(O)=CNC(=O)C -> N-deformylated polysaccharide (ID 29630) (atypical) 1 0 -> N-hydroxy-5-norbornene-2,3-dicarboxylic acid imide (atypical) 1 1 O=C3C2C1C=CC(C1)C2C(=O)N3O -> N-hydroxy-solasodine (atypical) 1 1 [H][C@]1(O[C@@]2(N(O)C[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> N-methylacetimidoyl (atypical) 1 1 C/C(O)=N/C -> N-methylasimilobine (atypical) 1 1 CN1CCC2=CC(O)=C(OC)C3=C2[C@H]1CC4=C3C=CC=C4 -> N-nitroso (atypical) 1 1 NN=O -> N-nitroso (-OH) (atypical) 1 1 N(O)=O -> N1-(2-((3-hydroxypropyl)thio)ethyl)adipamide (atypical) 1 1 NC(=O)CCCCC(=O)NCCSCCCO -> N6-benzyladenine (9-protonated) (atypical) 1 1 C1(CNC2=C3C([NH+]=CN3)=NC=N2)=CC=CC=C1 -> naphtalene-1,8-diol (atypical) 1 1 OC1=CC=CC2=C1C(O)=CC=C2 -> naphthalen-1-ylcarbamic acid (atypical) 1 1 O=C(O)Nc1cccc2ccccc12 -> naphthalene-1,4-diol (atypical) 1 1 C1=CC=C2C(=C1)C(=CC=C2O)O -> naphthaleneacetic acid (atypical) 1 0 -> naringenin6C (atypical) 1 0 -> naringeninC8 (atypical) 1 0 -> nemotinic acid (atypical) 1 1 C#CC#CC=C=CC(O)CCC(=O)O -> neoglucobrassicin (atypical) 1 0 -> neopentologenin (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(=C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@]6(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> neoprazerigenin A (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@@H](C)CC2)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> neosolaniol (atypical) 1 1 CC1=C[C@@H]2[C@]([C@@]3(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O2)[C@@]34CO4)(COC(C)=O)C[C@@H]1O -> neriagenin (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)[C@@H](C4=CC(OC4)=O)CC[C@@H]3O)=O)C1 -> nerolidol (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C -> nidurufin (atypical) 1 1 C[C@]12CC[C@@H]([C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O -> nigakinone (atypical) 1 1 COC1=C(C(N2C3=CC=CC=C3C4=C2C1=NC=C4)=O)O -> nigrosphaerin A aglycon (atypical) 1 1 OC1=CC(C(O)=C2C3=CC(O)=C(O)C=C3)=C(C(O2)=O)C(O)=C1 -> nitrile (atypical) 1 1 C#N -> noricaritin (atypical) 1 1 CC(CCC1=C2C(C(C(O)=C(C3=CC=C(O)C=C3)O2)=O)=C(O)C=C1O)(O)C -> norkurarinone (atypical) 1 1 C=C(C)C(C/C=C(C)\C)CC1=C(O)C=C(O)C2=C1O[C@@H](CC2=O)C3=CC=C(O)C=C3O -> norswertianin (atypical) 1 1 O=c2c1c(O)cc(O)cc1oc3ccc(O)c(O)c23 -> nortrachelogenin (atypical) 1 1 OC1=C(OC)C=C(C[C@H]2COC([C@]2(O)CC3=CC(OC)=C(O)C=C3)=O)C=C1 -> O-antigen (ID 10704) (atypical) 1 0 -> O-antigen (ID 11140) (atypical) 1 0 -> O-antigen (ID 11143) (atypical) 1 0 -> O-antigen (ID 11269) (atypical) 1 0 -> O-antigen (ID 11901) (atypical) 1 0 -> O-antigen (ID 11994) (atypical) 1 0 -> O-antigen (ID 12090) (atypical) 1 0 -> O-antigen (ID 12092) (atypical) 1 0 -> O-antigen (ID 20062) (atypical) 1 0 -> O-antigen (ID 22402) (atypical) 1 0 -> O-antigen (ID 22660) (atypical) 1 0 -> O-antigen (ID 22805) (atypical) 1 0 -> O-antigen (ID 22807) (atypical) 1 0 -> O-antigen (ID 249000) (atypical) 1 0 -> O-antigen (ID 25367) (atypical) 1 0 -> O-antigen (ID 25397) (atypical) 1 0 -> O-antigen (ID 25565) (atypical) 1 0 -> O-antigen (ID 25687) (atypical) 1 0 -> O-antigen (ID 25696) (atypical) 1 0 -> O-antigen (ID 25699) (atypical) 1 0 -> O-antigen (ID 25876, 25878, 25879) (atypical) 1 0 -> O-antigen (ID 26257) (atypical) 1 0 -> O-antigen (ID 26383) (atypical) 1 0 -> O-antigen (ID 26896, ID 26895) (atypical) 1 0 -> O-antigen (ID 26929) (atypical) 1 0 -> O-antigen (ID 28461, ID 28462, ID 28463) (atypical) 1 0 -> O-antigen (ID 28556) (atypical) 1 0 -> O-antigen (ID 29296) (atypical) 1 0 -> O-antigen (ID 29300) (atypical) 1 0 -> O-antigen (ID 29393) (atypical) 1 0 -> O-antigen (ID 29667) (atypical) 1 0 -> O-antigen (ID 29942) (atypical) 1 0 -> O-antigen (ID 30515) (atypical) 1 0 -> O-antigen (ID 30648) (atypical) 1 0 -> O-antigen (ID 31692) (atypical) 1 0 -> O-antigen (ID 333) (atypical) 1 0 -> O-antigen (ID22695) (atypical) 1 0 -> O-antigen (IDs 22809, 22810) (atypical) 1 0 -> O-antigen + linker (ID 10241, ID 10243, ID 10244) (atypical) 1 0 -> O-antigen + linker (ID 10702, ID 10703) (atypical) 1 0 -> O-antigen + linker (ID 22015) (atypical) 1 0 -> O-antigen + linker {-3-aDDHep,-2-aDDHep,-6-aDDHep} (atypical) 1 0 -> O-antigen + outer core + inner core (atypical) 1 0 -> O-antigen ID 11706 (atypical) 1 0 -> O-antigen ID 11708, 11710 (atypical) 1 0 -> O-antigen ID 25706 (atypical) 1 0 -> O-demethylmetoprolol (atypical) 1 1 CC(NCC(COC1=CC=C(CCO)C=C1)O)C -> O-polysaccharide (atypical) 1 0 -> O-polysaccharide (ID 10792) (atypical) 1 0 -> O-polysaccharide (ID 10793) (atypical) 1 0 -> O-specific polysaccharide + core (atypical) 1 0 -> O-unit or O-antigen polymer (atypical) 1 0 -> obacunoic acid (atypical) 1 0 -> obtusine (atypical) 1 1 C[C@]12CCC3C(CC=C4[C@]3(C)CC[C@H](O)C4)C1[C@@H](OC[C@](C)(O)N5)[C@H]5[C@]2([C@H](O)C)O -> obtusolactam (atypical) 1 1 C[C@]12CCC3C(CC=C4[C@]3(C)CC[C@H](O)C4)C1[C@@](CC(N5)=O)(C)[C@H]5[C@]2([C@H](O)C)O -> octa-2E,4E,6E-trienoic acid (atypical) 1 1 C/C=C/C=C/C=C/C(=O)O -> octacosane-1,3R,27R-triol (atypical) 1 1 C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CCO -> octadec-9E-ene-1,18-diol (atypical) 1 1 OCCCCCCCC/C=C/CCCCCCCCO -> OHCH2CH2OCH2CHNH2 (atypical) 1 1 NCCOCCO -> olean-11,13(18)-dien-3α-ol-28-oic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-11,13(18)-dien-3β,16α,23,28,30-pentol (atypical) 1 1 C[C@]1(CO)CC[C@@]2(CO)C(C1)=C3C=CC4[C@@]5(C)CC[C@H](O)[C@@](C5CC[C@@]4(C)[C@]3(C)C[C@H]2O)(C)CO -> olean-11,13(18)-dien-3β,22β-diol-30-oic acid (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-11,13(18)-dien-3β,23,28-triol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-11-en-3β,13α,23,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@@]4(O)[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-11-en-3β,22β,24-triol-30-oic acid (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]4([H])[C@]5([H])C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-11-en-3β,22β-diol-30-oic acid (atypical) 1 1 C[C@]1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C=C[C@]4([H])[C@]5([H])C[C@](C(O)=O)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-27-al-28-oic acid (atypical) 1 1 CC1(CC[C@@]2(CC[C@@]3(C([C@@H]2C1)=CC[C@@H]4[C@]5(CC[C@@H](C(C)([C@@H]5CC[C@]43C)C)O)C)C=O)C(O)=O)C -> olean-12-en-28-oic acid (atypical) 1 1 C[C@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> olean-12-en-2β,3β,16α,24-tetrol-23,28-dioic acid (atypical) 1 1 [H][C@]12[C@@](C(O)=O)(CO)[C@@H](O)[C@@H](O)C[C@]1(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5[C@H](O)C[C@](C)4[C@@](C)3CC2 -> olean-12-en-3α,23-diol-28,29-dioic acid (atypical) 1 1 C[C@@]1(CO)[C@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C)(C(O)=O)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,11,23,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[CH](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,11α,16β,28-tetrol (atypical) 1 1 C[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,11α,23,28-tetrol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,16α,21β,22α,24,28-hexol (atypical) 1 1 C[C@@]5(C)CC4/C3=C/CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@@]2(C)[C@]3(C)C[C@@H](O)[C@@]4(CO)[C@@H](O)[C@@H]5O -> olean-12-en-3β,16α,21β,22α,28-pentol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)[C@@H](O)[C@H](O)[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,18α,22β-triol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@@]5(O)CC(C)(C)C[C@@H](O)[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,22α,24,29-tetrol (atypical) 1 1 C[C@@]5(CO)C[C@H](O)[C@]4(C)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(CO)C1CC[C@]23C)C4C5 -> olean-12-en-3β,22α,28-triol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)C[C@H](O)[C@@](CO)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,24-diol-30-oic acid (atypical) 1 1 C[C@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])C[C@](C(O)=O)(C)CC[C@@](C)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-12-en-3β,6β,16α,28-tetrol (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])CC(C)(C)CC[C@@](CO)5[C@H](O)C[C@](C)4[C@@](C)3C[C@@H](O)[C@@]12[H] -> olean-12-en-3β-ol-27,28-dioic acid (atypical) 1 1 C[C@]5(C)CC[C@]4(C(=O)O)CC[C@]3(C(=O)O)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> olean-13(18)en-3β-ol-28-oic acid (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])CCC4=C5CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-18-en-3β,11α,16β,23,28-pentol (atypical) 1 1 C[C@@]1(CO)[C@@H](O)CC[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4([H])C5=CC(C)(C)CC[C@@](CO)5[C@@H](O)C[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-3β,12α-diol-28,13β-olide (atypical) 1 1 CC1(C)[C@@H](O)CC[C@]2(C)[C@@]3([H])C[C@H](O)[C@@]45[C@]6([H])CC(C)(C)CC[C@@](C(O5)=O)6CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> olean-9(11),12-dien-3α-ol-28-oic acid (atypical) 1 1 CC1(C)[C@H](O)CC[C@]2(C)C3=CC=C4[C@]5([H])CC(C)(C)CC[C@@](C(O)=O)5CC[C@](C)4[C@@](C)3CC[C@@]12[H] -> oleandolide (atypical) 1 1 C[C@H]2C[C@@]1(CO1)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H]2O -> oleyl alcohol (atypical) 1 1 CCCCCCCC/C=C\CCCCCCCCO -> oligo or polysaccharide side-branch (atypical) 1 0 -> oligoglucan (atypical) 1 0 -> ophioglonin (atypical) 1 1 C1C2=C(C=CC(=C2O)O)C3=C(O1)C(=O)C4=C(C=C(C=C4O3)O)O -> orbiocrellin A aglycon (atypical) 1 1 OC1=CC=C(C2=CN(O)C(C(C3C(C)CCC(C)O3)=C2O)=O)C=C1 -> osladin aglycon (atypical) 1 1 C[C@H]([C@H](O)O1)CC[C@@H]1[C@@H](C)[C@H]2CC[C@@]3([H])[C@]4([H])CC([C@@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]23C)=O -> osmundalactone (atypical) 1 1 O[C@H](C=C1)[C@H](C)OC1=O -> osthenol (atypical) 1 1 C/C(C)=C\CC1=C(C=CC(C=C2)=C1OC2=O)O -> other -4)[Ac(1-2)bXMur(1-4)bDGlcNAc(1- chain (atypical) 1 0 -> outer core (ID 40642, ID 40647) (atypical) 1 0 -> oxidized xylose deuterated derivative (atypical) 1 1 O=C(O)[C@H](O)[C@@H](O)[C@H](O)CO -> oxophytodienoic acid (atypical) 1 1 CCC/C=C\CC1C(C=CC1=O)CCCCCCCC(O)=O -> oxycarbonylaminoethanol (atypical) 1 1 OCCNC(=O)O -> oxymarmesin (atypical) 1 1 O=C1OC2=CC3=C(C[C@@H](C(O)(C)CO)O3)C=C2C=C1 -> O{1}C{2}CO (atypical) 1 0 -> p-anisic acid (atypical) 1 1 COC1=CC=C(C(O)=O)C=C1 -> p-coumaric alchohol (atypical) 1 1 OC/C=C/c1ccc(O)cc1 -> p-menth-2-ene-1,6-diol (atypical) 1 1 CC1(O)C=CC(C(C)C)CC1O -> pachygenol (atypical) 1 1 C[C@]12CCC3C(CC=C4[C@]3(CO)CC[C@H](O)C4)[C@@]1(O)CCC2C5=CC(OC5)=O -> passifloric acid (atypical) 1 0 -> peaoniflorigenin (atypical) 1 1 C[C@]12C[C@]3(O)[C@@H]4C[C@@]1(O)[C@]4(COC(C5=CC=CC=C5)=O)[C@@H](O3)O2 -> pectolinarigenin (atypical) 1 1 O=C1C=C(C2=CC=C(OC)C=C2)OC3=C1C(O)=C(OC)C(O)=C3 -> peniciside aglycon (atypical) 1 1 CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H]4[C@]1(C)CC[C@]5(C)[C@H]/3CC[C@H]2[C@](C)(C)[C@@H](O)[C@H](O)C[C@]2(C)C3=C\C[C@@]45C -> penostatin F (atypical) 1 1 [H][C@@]12C(C[C@H](O)C2)=C[C@@](O)([C@H](CCCCCCC)/C=C\C(C)=C/[C@]31[H])C3=O -> penostatin I (atypical) 1 1 [H][C@]12C(C[C@H](O)C2)=C[C@](O)([C@@H](CCCCCCC)/C=C\C(C)=C/[C@@]31[H])C3=O -> pentadecan-7-ol (atypical) 1 1 CCCCCCCCC(O)CCCCCC -> peruvianoside A aglycon (atypical) 1 1 C[C@@H]([C@@]1(O)[C@@H](O[C@H]2O)C[C@@]3([C@]1(C)CCC4=C3CC[C@H]5C(C)([C@H](CC[C@]45C)O)C)C)[C@H]2/C=C(C)/C(OC)=O -> peruvianoside B aglycon (atypical) 1 1 C[C@@H]([C@@]1(O)[C@@H](O[C@H]2O)C[C@@]3([C@]1(C)CCC4=C3CC[C@H]5[C@](C)([C@H](CC[C@]45C)O)CO)C)[C@H]2/C=C(C)/C(OC)=O -> peruvianursenol C (atypical) 1 1 C[C@@H]1CC[C@]2(C)CC[C@]3(C)C([C@H]2[C@H]1C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)C5(C)C -> pestalotioquinoside A aglycon (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C -> pestalotioquinoside B aglycon (atypical) 1 1 C/C(C(O)=O)=C\CC/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C -> pestalotioquinoside C aglycon (atypical) 1 1 C/C(C)=C/CCC(C#CC1=CC(O)=CC=C1O)=C -> petranol (atypical) 1 0 -> petunioside A aglycon (atypical) 1 1 CSC(=O)C(O)C67O[C@@H]([C@@H](C)C1CCC2C5C(CC[C@]12C)[C@@]3(C)CC[C@H](O)C[C@]3(O)[C@@H]4O[C@H]45)C[C@@](C)(O6)C(C)(C)O7 -> petunioside C aglycon (atypical) 1 1 C[C@H]([C@H](O)C[C@@](C)(O)C(C)(C)O)C1CCC2C5/C(=C\C[C@]12C)C(C)C3(CCC(=O)O3)[C@H]4O[C@@H]45 -> phase I O side chain (atypical) 1 0 -> phaseoside IV aglycon (atypical) 1 1 C[C@@]5(C)CC(=O)[C@]4(C)CC[C@]3(C)/C(=C\CC2[C@@]1(C)CC[C@H](O)[C@](C)(C)C1CC[C@]23C)C4C5 -> phenolphtiocerol (atypical) 1 1 CCC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 -> phenylacetate (atypical) 1 0 -> phenylethane-4,7,8-triol (atypical) 1 1 OCC(O)C1=CC=C(O)C=C1 -> phlomurin aglycon (atypical) 1 0 -> phlomuroside aglycon (atypical) 1 1 C[C@@H](O)/C=C/[C@@]12[C@@](C[C@@H](O)CC2(C)C)(C)O1 -> phloretinC3 (atypical) 1 0 -> phloroacetophenone (atypical) 1 1 CC(=O)c1c(O)cc(O)cc1O -> phlorobutyrophenone (atypical) 1 1 CCCC(=O)c1c(O)cc(O)cc1O -> phloroglucin (atypical) 1 0 -> picrocrocin aglycon (atypical) 1 1 O=CC1=C(C)CC(O)CC1(C)C -> pierisformoside B aglycon (atypical) 1 1 C[C@@]1(O)C[C@@]23CC[C@@]4(O)[C@@H](C([C@@H]2CC[C@@H]1C3)=C)C[C@H](O)C4(C)C -> pierisformoside C aglycon (atypical) 1 1 C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2C(C4=C(C(C)(C)[C@@H](O)C4)C=C3)=C -> pinicolic acid C (atypical) 1 1 C=C(C)[C@@H]3CC/C1=C(CC[C@]2(C)[C@@H]([C@@H](CC/C=C(C)/C)C(=O)O)CC[C@@]12C)\[C@@]3(C)CCC(=O)O -> pityriacitrin D aglycon (atypical) 1 1 O=C(C1=CC2=C(C(C(C3=CNC4=C3C=CC=C4)=O)=N1)NC5=C2C=CC=C5)O -> plantasioside aglycon (atypical) 1 0 -> platanoside (atypical) 1 0 -> plumieride aglycon (atypical) 1 1 C[C@H](O)C1=C[C@]2(OC1=O)C=C[C@H]3[C@@H]2[C@H](O)OC=C3C(O)=O -> podorhizol (atypical) 1 1 COC1=CC([C@@H](O)[C@@H]2[C@@H](CC3=CC4=C(OCO4)C=C3)COC2=O)=CC(OC)=C1OC -> polymyxin B1 (atypical) 1 1 CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O -> polysaccharide (ID 26986, ID 26987, or ID 26988) (atypical) 1 0 -> polysaccharide (IDs 224313, 124320, 124314) (atypical) 1 0 -> poriferasterol (atypical) 1 1 CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C -> porphyra-334 (atypical) 1 1 CC(O)C(N/C1=C(O)/C(=N/CC(=O)O)CC(O)(CO)C1)C(=O)O -> precarthamin aglycon (atypical) 1 1 OC(C(O)C(O)=C1C(C2=C(O)C(O)C(O)=C(C(/C=C/C3=CC=C(O)C=C3)=O)C2=O)C(O)=O)=C(C(/C=C/C4=CC=C(O)C=C4)=O)C1=O -> prediodate-oxidized fucose (atypical) 1 1 OC[C@H](C)O[C@H](CO)O -> pregn-5-en-3β,16β-diol-20-one (atypical) 1 1 CC([C@H]1[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> pregn-5-en-3β,17α,20α-triol (atypical) 1 1 C[C@H](O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> pregn-5-en-3β,20β-diol (atypical) 1 1 C[C@@H](O)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> pregn-5-ene-3β,14β-dihydroxy-7,20-dione (atypical) 1 1 O[C@H](C1)CCC2(C)C1=CC(C3C2CCC4(C)[C@]3(O)CC[C@H]4C(C)=O)=O -> pregn-6-ene-3,5,8,12,14,17,20-heptol (atypical) 1 1 CC(O)[C@]3(O)CC[C@]4(O)[C@]2(O)/C=C\[C@@]1(O)C[C@@H](O)CC[C@]1(C)C2C[C@@H](O)[C@]34C -> pridentigenin E (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)C[C@@H](O)[C@]5(CO)[C@H]4C[C@@](C)(CO)CC5)C1(C)C -> product of alkaline degradation of the aDGalp(1-3) (atypical) 1 0 -> progoitrin aglycon (atypical) 1 0 -> propane-1,1,2,3-tetraol (atypical) 1 1 OCC(O)C(O)O -> propane-2,2-diol (atypical) 1 1 CC(C)(O)O -> protein (Asp-VSG) (atypical) 1 0 -> protein (eGPI-mucin) (atypical) 1 0 -> protein CSP, MSP-1 to MSP-10 (atypical) 1 0 -> protein MSP-1 and MSP-2 (atypical) 1 0 -> protein nnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnn (atypical) 1 0 -> protein of sVSG (atypical) 1 0 -> prototimosaponin AIII aglycon (atypical) 1 0 -> pseudoaglycon 1 (NAc-pAG-Ub,Lb) (atypical) 1 1 O=C(C(C)C(O)/C=C/CC(O)C1CCC(C)C(CC2(O)C(O)C(O)CC3O2)O1)OC(CC(CCCCC(C)C(O)C(C)CCC(O)C(C)C(C)O)O)C(/C=C/C=C/C(O)C(C)C(O)CC(O)CC(O)C3C)C -> pseudobaptigenin (atypical) 1 0 -> pseudoprototimosaponin AIII aglycon (atypical) 1 0 -> ptaquilosin (atypical) 1 1 C/C2=C/[C@]1(O)C[C@@H](C)C(=O)[C@@H]1[C@](C)(O)C23CC3 -> pteridanone (atypical) 1 1 [H][C@@]13CC(C)(C)C(=O)[C@]1([H])[C@@]/2(C)CCC2=C(CO)\[C@H]3O -> pterocarposide aglycon (atypical) 1 1 OC(C=C1)=CC(OC/2=O)=C1C2=C\C3=CC=C(O)C=C3 -> pulchelloside I aglycon (atypical) 1 1 C[C@H]1[C@H]2[C@H](O)OC=C(C(OC)=O)[C@@]2(O)[C@H](O)[C@@H]1O -> pumiloside aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c(=O)c4CN3C(=O)C2=CO[C@H]1O -> puniceusine O aglycon (atypical) 1 1 CC1=C(O)C(C=NC=C2)=C2C=C1OC -> pyridin-1-ium-3-carboxamide (atypical) 1 1 NC(=O)c1ccc[nH+]c1 -> pyridoxamine (atypical) 1 1 CC1=NC=C(C(=C1O)CN)CO -> quadranoside I aglycon (atypical) 1 1 CC([C@@H]1CC[C@@]2(C(O)=O)[C@H]1[C@H]3CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]3(C)CC2)=C -> quadranoside V aglycon (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C(C2=C1C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> quadranoside VI aglycon (atypical) 1 1 CC1=C(C)[C@H]2C3=CC[C@H]4[C@](C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C)(C)[C@]3(C)CC[C@@]2(C(O)=O)CC1 -> quadranoside VII aglycon (atypical) 1 1 C[C@@]1(CO)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1[C@H](O)C[C@]3(C)[C@@H]2CC=C([C@@H]45)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@@H](C)C5=C -> quadranoside VIII aglycon (atypical) 1 1 C[C@@]1(CO)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C([C@@H]45)[C@@]3(C)CC[C@@]4(C(O)=O)CC[C@@H](C)C5=C -> quadranoside X aglycon (atypical) 1 1 C[C@@]1(CO)[C@@H](O)[C@H](O)C[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CCC4=C5[C@](CC[C@]43C)(C(O)=O)CCC(C)(C)C5 -> quercitrin (atypical) 1 0 -> questinol (atypical) 1 1 COC1=CC(O)=CC(C(C2=C3C(O)=CC(CO)=C2)=O)=C1C3=O -> R-(−)-3,4-dihydro-3-methyl-5,8-dihydroxy-1H-2-benzopyran1-one (atypical) 1 1 C[C@@H]2Cc1c(O)c(O)cc(O)c1C(=O)O2 -> R-2-dihydroxypropanol (reduced R-lactic acid) (atypical) 1 1 OC[C@H](O)C -> raffinose aldehyde in hydrate form (atypical) 1 1 OC(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O -> randiasaponin I aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](C)(CO)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@H]4[C@](C)(O)C(CC5)=C -> reduced lumazine (atypical) 1 2 ; OCC(N=C1C(N2)=O)CNC1=NC2=O -> regiolone (atypical) 1 1 O=C1CC[C@@H](O)c2cccc(O)c12 -> rehmannioside D (atypical) 1 0 -> repeat unit of EPS (ID 12344) (atypical) 1 0 -> repeating unit LTA (ID 28606, ID 28607) (atypical) 1 0 -> repeating unit of LTA (ID 29517) (atypical) 1 0 -> repeating unit of LTA (ID 29520) (atypical) 1 0 -> repeating units of teichoic acid (IDs 12356-12359) (atypical) 1 0 -> repeating units of teichoic acid (IDs 12361-12363) (atypical) 1 0 -> repeating units of the lipoteichoic acid (ID 29183, ID 29517) (atypical) 1 0 -> repeating units of the lipoteichoic acid (ID 29519, ID 29520 (atypical) 1 0 -> reptoside aglycon (atypical) 1 1 CC1C[C@](C)(O)C2[C@H](O)O/C=C\[C@@]12O -> resorcinoside V aglycon (atypical) 1 1 CC[C@@H]([C@@H](CCCCCCC/C=C/C=C/CCC1=C(CC2=C(C=C(OC2=O)C)O)C(O)=CC(O)=C1)O)C -> resveratrolC4 (atypical) 1 0 -> Rh4 aglycon (atypical) 1 1 C/C(C)=C\C\C=C(C)\C3CC[C@@]4(C)C2C[C@H](O)C1C(CC[C@H](O)[C@]1(C)C)C2C[C@@H](O)C34 -> rishitin (atypical) 1 1 C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@H](C(C)=C)CC2 -> rocaglaol (atypical) 1 1 COC1=CC=C([C@]23[C@H](C4=CC=CC=C4)C[C@@H](O)[C@@]2(O)C5=C(C=C(OC)C=C5OC)O3)C=C1 -> romurtide (atypical) 1 1 CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H]([OH])[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)C(=O)O -> roselipin aglycon (atypical) 1 1 CCC(CC(CC(C(O)C(/C=C(C(O)C(/C=C(C(O)C(/C=C(C(O)=O)\C)C)\C)C)\C)C)C)C)C -> rotundiogenin B (atypical) 1 1 O[C@H]1CC[C@]2(C)[C@@]3([H])C=CC4=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2([H])C1(C)C -> rotungenic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C -> rubiginone A2 (atypical) 1 1 C[C@H]4CC(=O)c2c(ccc3c(=O)c1c(O)cccc1c(=O)c23)[C@@H]4O -> S-nitroso (atypical) 1 1 SN=O -> S-perillic acid (atypical) 1 1 CC([C@@H](CC1)CC=C1C(O)=O)=C -> S39163/F–I aglycon (atypical) 1 1 CC(C/C=C/C(C)=C/C(CC(C)CC)C)C(C(/C=C(C)/C=C/C(O)C(C)(C)c1oc(=O)cc(O)c1)C)O -> Saccharomyces glycoprotein (atypical) 1 0 -> saikogenin A (atypical) 1 1 C[C@@]12C[C@@H]([C@]3(CO)C(CC(C)(CC3)C)=C1C=C[C@]4([C@@]2(C)CC[C@@]5([C@]4(C)CC[C@@H]([C@@]5(C)CO)O)[H])[H])O -> saikogenin C_2 (atypical) 1 0 -> salicortin aglycon (atypical) 1 1 O=C1CC/C=C\C1(O)C(=O)OCc2ccccc2O -> samogenin (atypical) 1 1 C[C@@H]1CC[C@]2(OC1)[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@]3(C)CC[C@@H]5[C@H]4CC[C@H]6[C@]5(C)C[C@H](O)[C@H](O)C6)O2 -> sandosapogenol (atypical) 1 1 C[C@]12CC[C@H](O)[C@](C)(C=O)[C@@H]1CC[C@]3(C)[C@@H]2CC=C4[C@@]3(C)CC[C@]5(C)[C@H]4CC(C)(C)C[C@H]5O -> sandrosaponin III aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@H](O)[C@]6(CO5)[C@H]4C[C@@](C)(C(O)=O)CC6)[C@@]1(CO)C -> sandrosaponin IV aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@H](O)[C@]6(CO5)[C@H]4C[C@@](CO)(C(O)=O)CC6)[C@@]1(CO)C -> sandrosaponin V aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=C[C@@]45[C@@]3(C)C[C@H](O)[C@]6(CO5)[C@H]4C[C@@](C)(CO)CC6)[C@@]1(CO)C -> sandrosaponin VI aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC4=C5C[C@](C)(CO)CC[C@]5(CO)[C@H](O)C[C@]43C)[C@@]1(CO)C -> sandrosaponin VIII aglycon (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C=CC4=C5C[C@@](CO)(C(O)=O)CC[C@]5(C)[C@H](O)C[C@]43C)[C@@]1(CO)C -> sapindoside B aglycon (atypical) 1 0 -> sarauricilarin (atypical) 1 0 -> saroside aglycone (atypical) 1 1 Cc1cc(O)c2c(c1)[C@H](O)c1cc(O)cc(O)c1C2=O -> schidigeragenin B (atypical) 1 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(CO3)=C)C[C@@H]4[C@]2(C)C(C[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6)=O -> schidigerasaponin E1 aglycon (atypical) 1 1 C[C@H]1[C@H]2[C@@H](O[C@]13CCC(C)(C)CO3)C[C@@H]4[C@]2(C)C(C[C@H]5[C@H]4CC[C@H]6[C@]5(C)CC[C@H](O)C6)=O -> schismoside aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])[C@H](O)[C@H](O)[C@]2(O)C)OC -> schizonepetoside D aglycon (atypical) 1 1 C=C(CO)[C@H]1CC[C@H](C)CC1=O -> schizonepetoside E aglycon (atypical) 1 1 C[C@H]1CC[C@H](C(C)(O)CO)C(=O)C1 -> scillirosidin (atypical) 1 1 CC(=O)O[C@@H]4C[C@]3(O)[C@H](CC[C@]2(C)[C@@H](c1ccc(=O)oc1)CC[C@@]23O)[C@@]5(C)CC[C@H](O)C=C45 -> scirpenol (atypical) 1 1 C/C2=C/[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]1(CO)CC2)[C@@]34CO4 -> scorzoside aglycon (atypical) 1 1 C[C@H]1[C@@H]2C[C@@H](O)C([C@@H]3CCC([C@@H]3[C@H]2OC1=O)=C)=C -> scyllo-quercitol (1-deoxy-scyllo-inositol) (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](O)C[C@@H](O)[C@@H]1O -> secologanic acid aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2CC(O)OC(C2=CO[C@H]1O)=O -> secologanin aglycon (atypical) 1 1 O=C(C1=CO[C@@H](O)[C@H](C=C)[C@@H]1CC=O)OC -> sennidin A (atypical) 1 1 OC1=CC=CC2=C1C(C3=C(C=C(C(O)=O)C=C3O)[C@@H]2[C@@H]4C5=C(C(C6=C4C=C(C(O)=O)C=C6O)=O)C(O)=CC=C5)=O -> sennidin B (atypical) 1 1 OC1=CC=CC2=C1C(C3=C(C=C(C(O)=O)C=C3O)[C@@H]2[C@H]4C5=C(C(C6=C4C=C(C(O)=O)C=C6O)=O)C(O)=CC=C5)=O -> sescandelin B (atypical) 1 1 CC1=C(CO)C2=C(C(O1)=O)C(O)=CC(O)=C2 -> shanzhside (atypical) 1 0 -> sibiricogenin (atypical) 1 1 [H][C@]1(O[C@@]2(OC[C@H](C)C[C@@H]2O)[C@H]3C)C[C@@]4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> sickingine aglycon (atypical) 1 1 C=C[C@@H]1[C@@H]2C[C@H]3C4=C(C5=CC=CC=C5N4)C[C@@H](C(O)=O)N3CC2=CO[C@H]1O -> sinapic acid (atypical) 1 1 COc1cc(/C=C/C(=O)O)cc(OC)c1O -> sitakisogenin3 (atypical) 1 0 -> < untitled 44 > (atypical) 1 1 C/C(=C/CO)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)/CCCC(C)CCCC(C)CCCC(C)CCCC(C)C -> < untitled 45 > (atypical) 1 1 C/C(=C/CO)CC/C=C(C)/CC/C=C(C)/CC/C=C(C)\CCCC(C)CCCC(C)CCCC(C)CCCC(C)C -> < untitled 46 > (atypical) 1 1 C/C(=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)\C(O)C(O)CC1(C)C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)C(C)(C)O -> < untitled 47 > (atypical) 1 1 C/C(C)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CO -> < untitled 48 > (atypical) 1 1 C/C(CCO)=C/C(N(CCC[C@@H](N(C)(C)=O)C(O)=O)O)=O -> < untitled 49 > (atypical) 1 1 C/C=C(C)/C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1cc(O)c(O)c(O)n1 -> < untitled 50 > (atypical) 1 1 C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]3CCC4C2[C@H](O)C/C1=C/C(=O)CC[C@]1(C)C2CC[C@]34C -> < untitled 51 > (atypical) 1 1 C=C1O[C@H](CC)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@H]1C -> < untitled 52 > (atypical) 1 1 C=C1O[C@H]([C@@H](C)O)[C@H](C)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O)[C@H]1C -> < untitled 53 > (atypical) 1 1 C=Cc1cc(OC)c2c(c1)c(=O)oc4c2cc(OC)c3c(O)ccc(O)c34 -> < untitled 54 > (atypical) 1 1 CC(C(N)C(=O)O)C(O)c1cc(Br)c(O)c(Br)n1 -> < untitled 55 > (atypical) 1 1 CC(C(N)C(=O)O)C(O)c1ccc(O)c(Br)n1 -> < untitled 56 > (atypical) 1 1 CC(C)CCCC/C=C/C=C\C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]9C(=O)N[C@H](c1ccc(O)cc1)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c3ccc(O)cc3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C[C@@H]4C/N=C(N)\N4)C(=O)N[C@@H](c5ccc(O)cc5)C(=O)N[C@H](CO)C(=O)N[C@@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)NCC(=O)N[C@@H](C[C@@H]7C/N=C(N)\N7)C(=O)N[C@H](C)C(=O)N[C@@H](c8ccc(O)cc8)C(=O)O[C@@H]9C -> < untitled 57 > (atypical) 1 1 CC1(C)OC(=O)[C@]23CC[C@H]1[C@@H]2CC[C@]6(C)[C@@H]3CC[C@@H]5[C@@]4(C)CC[C@H](O)[C@@](C)(C)[C@@H]4CC[C@]56C -> < untitled 58 > (atypical) 1 1 CC1=C(C(C)(C[C@@H](C1)O)C)CCC(O)C -> < untitled 59 > (atypical) 1 1 CC1=C(C(N[C@H](C(N[C@@H]([C@@H](O)[C@@H](C(N[C@H](C(NCCC2=N[C@@H](C3=NC(C(NCCCC/N=C(N)/N)=O)=CS3)CS2)=O)[C@H](O)C)=O)C)C)=O)[C@@H](O)C4=CN=CN4)=O)N=C([C@@H](NC[C@H](N)C(N)=O)CC(N)=O)N=C1N -> < untitled 60 > (atypical) 1 1 Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)NC(C(=O)NC(O)Cc3nc(c2nc(C(=O)NCCCC(N)CC(=O)NCCCNCCCCN)cs2)cs3)C(C)O)[C@@H](O)c4cnc[nH]4 -> < untitled 61 > (atypical) 1 1 Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)NC(C(=O)NC(O)Cc3nc(c2nc(C(=O)NCCCC(N)CC(=O)NCCCNCCCCN)cs2)cs3)C(C)O)[C@@H](O)c4cnc[nH]4 -> < untitled 62 > (atypical) 1 1 Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)NC(C(=O)NCCc3nc(c2nc(C(=O)NCCC[S+](C)C)cs2)cs3)C(C)O)[C@@H](O)c4cnc[nH]4 -> < untitled 63 > (atypical) 1 1 Cc1cc(=O)[nH]c2c(O)c3c(cc12)c(C)cc(=O)n3C -> < untitled 64 > (atypical) 1 1 CC1COC(C(O)CO)O1 -> < untitled 65 > (atypical) 1 1 CC2(O)CC(=O)[C@]1(O)c4c(/C=C\[C@]1(O)C2)c(=O)c3c(O)cccc3c4=O -> < untitled 66 > (atypical) 1 1 CC3(C)O[C@H]2OC(CO)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2O3 -> < untitled 67 > (atypical) 1 1 CC4(O)C(=O)c3c(O)c2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O -> < untitled 68 > (atypical) 1 1 CC4(O)C(=O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O -> < untitled 69 > (atypical) 1 1 CC4(O)C(O)c3cc2c(=O)c1cc(O)cc(O)c1c(=O)c2c(O)c3C(O)C4O -> < untitled 70 > (atypical) 1 1 Cc4cc(O)c3c(ccc2c(=O)c1c(O)cccc1c(=O)c23)c4 -> < untitled 71 > (atypical) 1 1 CCC(CC(/C=C([C@H](O)[C@H](/C=C([C@@H](O)[C@H](/C=C([C@H](O)[C@H](/C=C(C(O)=O)\C)C)\C)C)\C)C)\C)C)C -> < untitled 72 > (atypical) 1 1 CCC1/C=C(C)/C(O)C/C=C\C=C(CO)\C(=O)OC(C(C)O)C/C=C(C)/C=C(C)/C1O -> < untitled 73 > (atypical) 1 1 CCC4(O)C[C@H](O)c3c(O)c2c(=O)c1c(O)ccc(O)c1c(=O)c2cc3[C@H]4O -> < untitled 74 > (atypical) 1 1 CCC4(O)C[C@H](O)c3c(O)c2c(=O)c1c(O)cccc1c(=O)c2c(O)c3[C@H]4O -> < untitled 75 > (atypical) 1 1 CCC4(O)C[C@H](O)c3cc2c(=O)c1c(O)ccc(O)c1c(=O)c2cc3[C@H]4O -> < untitled 76 > (atypical) 1 1 CCCCCCCCC/C=C/CCCC(O)C(O)C(N)CO -> < untitled 77 > (atypical) 1 1 CCCCCCCCC/C=C\CCCC(O)C(O)C(N)CO -> < untitled 78 > (atypical) 1 1 CCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)O -> < untitled 79 > (atypical) 1 1 CCCCCCCCCCCCCCCCCCC(C)CC(C)/C=C(C)/C(=O)O -> < untitled 80 > (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CC -> < untitled 81 > (atypical) 1 1 CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CCF -> < untitled 82 > (atypical) 1 1 CCCCCCCCCCCCCO -> < untitled 83 > (atypical) 1 1 CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC[C@@H]4[C@]3(C)CC[C@H](O)C4)C -> < untitled 84 > (atypical) 1 1 CC[C@@H](C)[C@@H](O)[C@@H]1O[C@H]1C[C@H](C)/C=C/C=C(C)\c2cc(O)c4c(c2)oc3ccc(CC[C@@H](C)CO)c(O)c34 -> < untitled 85 > (atypical) 1 1 CC[C@H]1/C=C(C)\[C@@H](O)C/C=C/C=C(CO)\C(=O)O[C@H]([C@@H](C)O)C/C=C(C)\C=C(C)/[C@@H]1O -> < untitled 86 > (atypical) 1 1 CC[C@H]1CCC[C@H](O)[C@@H](C)C(C2=C[C@H]3[C@@H]4C[C@H](O)C[C@H]4C(C)=C[C@H]3[C@@H]2CC(O1)=O)=O -> < untitled 87 > (atypical) 1 1 CC[C@H]1CCC[C@H](O)[C@@H](C)C(C2=C[C@H]3[C@@H]4C[C@H](O)C[C@H]4C=C[C@H]3[C@@H]2CC(O1)=O)=O -> < untitled 88 > (atypical) 1 1 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C -> < untitled 89 > (atypical) 1 1 CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O -> < untitled 90 > (atypical) 1 1 CN1C(=O)C[C@@](C)(O)C1C(N)=O -> < untitled 91 > (atypical) 1 1 COC(OC)[C@]5(O)O[C@H]4[C@@H](O)c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@@]4(O)[C@]5(O)CO -> < untitled 92 > (atypical) 1 1 COC(OC)[C@]56O[C@H]4c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@](O)([C@@H]4O5)[C@@]6(O)Cn8cnc7nc(N)[nH]c(=O)c78 -> < untitled 93 > (atypical) 1 1 COC(OC)[C@]56O[C@H]4c3c(C)cc2c(O)c1c(C(=O)[C@@H](O)C[C@@H]1O)c(O)c2c3O[C@](O)([C@H]4O5)[C@@]6(O)CO -> < untitled 94 > (atypical) 1 1 COc1cccc4c1C(=O)c3ccc2cc(C)cc(O)c2c3C4O -> < untitled 95 > (atypical) 1 1 COc3cc(C)cc4c(=O)oc2c(cc(OC)c1c(O)ccc(O)c12)c34 -> < untitled 96 > (atypical) 1 1 COc3cc(CO)cc4c(=O)oc2c(cc(OC)c1c(O)ccc(O)c12)c34 -> < untitled 97 > (atypical) 1 1 COc3cc2c(oc(=O)c1cc([C@H](C)O)cc(OC)c12)c4c(O)ccc(O)c34 -> < untitled 98 > (atypical) 1 1 COc3cccc4c(=O)c2c(ccc1cc(C)cc(O)c12)c(=O)c34 -> < untitled 99 > (atypical) 1 1 COc3cccc4c(=O)c2c(ccc1cc(C)c(O)c(O)c12)c(=O)c34 -> < untitled 100 > (atypical) 1 1 CS/C3=C/c2c(c(=O)c1cccc(O)c1c2=O)[C@@]4(O)C(=O)/C=C(C)\C[C@@]34O -> < untitled 101 > (atypical) 1 1 C[C@@H]([C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)C[C@@H](O)[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)C5(C)C)C4)CCC(C(C)C)=O -> < untitled 102 > (atypical) 1 1 C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C -> < untitled 103 > (atypical) 1 1 C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C/C=C/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O -> < untitled 104 > (atypical) 1 1 C[C@@H]2C/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]3O[C@](O)(C[C@@H](O)C[C@H]1O[C@H]1/C=C/C(=O)O2)C[C@H](O)[C@H]3C(=O)O -> < untitled 105 > (atypical) 1 1 C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]45C -> < untitled 106 > (atypical) 1 1 C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]5(C)[C@@H]2CC[C@@H]4[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]45C -> < untitled 107 > (atypical) 1 1 C[C@H]1/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> < untitled 108 > (atypical) 1 1 C[C@H]1/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)[C@H]2C(=O)O -> < untitled 109 > (atypical) 1 1 C[C@H]1CC[C@@H]([C@](C)(O)CO2)[C@]31[C@H]2C=C(C)CC3 -> < untitled 110 > (atypical) 1 1 CC(O)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 -> < untitled 111 > (atypical) 1 1 C[C@]2(O)CC(=O)[C@@]1(O)c4c(/C=C\[C@@]1(O)C2)c(=O)c3c(O)cccc3c4=O -> < untitled 112 > (atypical) 1 1 N#CCc3cc(Cl)c2/C=C\1/C=C\[C@H](O)[C@]1(O)c2c3 -> < untitled 113 > (atypical) 1 1 NC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)CO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO)C(=O)CCCCS(=O)CCO -> < untitled 114 > (atypical) 1 1 O1C(CO)COC1C(O)CO -> < untitled 115 > (atypical) 1 1 O1[C@@H]2[C@H](O[C@@H](N3C(NC([C@]([C@@]3(C=4C(=CN([C@@H]5O[C@H](COP1(=O)O)[C@H](C5)O)C(N4)=O)C)[H])(C)O)=O)=O)C2)CO -> < untitled 116 > (atypical) 1 1 O=c(c(c1ccccc1O)co2)c3c2ccc(O)c3O -> < untitled 117 > (atypical) 1 1 O=C(O)C(CCC/N=C/2CC(O)(CO)C/C(NCCCC(N/C1=C(O)/C(=O)CC(O)(CO)C1)C(=O)O)=C2/O)N/C3=C(O)/C(=O)CC(O)(CO)C3 -> < untitled 118 > (atypical) 1 1 O=C(O)C(O)C(O)O -> < untitled 119 > (atypical) 1 1 O=C(O)[C@@](O)(O)C(O)O -> < untitled 120 > (atypical) 1 1 O=C1C(O)=C(C(C)O1)O -> < untitled 121 > (atypical) 1 1 O=C1CC(C2=CC=C(O)C(O)=C2)OC3=C1C(O)=CC(O)=C3 -> < untitled 122 > (atypical) 1 1 O=c2c(c1ccccc1O)coc3ccc(O)c(O)c23 -> < untitled 123 > (atypical) 1 1 O=C(C1=CO[C@H](O)[C@@]2([H])[C@]1([H])C(C[C@@H]2C)=O)O -> < untitled 124 > (atypical) 1 1 OCC(NC([C@H]([C@H]1O)O)=O)[C@@H]1O -> < untitled 125 > (atypical) 1 1 OCC(NC([C@H]([C@H]1O)O)=O)[C@@H]1O -> < untitled 126 > (atypical) 1 1 OCC(SC[C@H]([C@H]1O)O)[C@@H]1O -> < untitled 127 > (atypical) 1 1 OCC(SC[C@H]([C@H]1O)O)[C@@H]1O -> < untitled 128 > (atypical) 1 1 O[C@@]1(C(O)=O)C[C@@H](O)[C@@H](O)[C@@H](O)C1 -> < untitled 129 > (atypical) 1 1 O[C@H]1[C](O)[C@H](C[C@H]([C]1O)N)N -> < untitled 130 > (atypical) 1 1 OS(O)=O -> < untitled 131 > (atypical) 1 1 OC1(C(C)=O)C=CCO1 -> < untitled 132 > (atypical) 1 1 OC1=CC(/C=C/C(O)=O)=CC(OC)=C1 -> < untitled 133 > (atypical) 1 1 OC1=C(O)C=C(C2=CC(C3=CC(O)=C(O)C=C3O2)=O)C(O)=C1 -> < untitled 134 > (atypical) 1 1 O[C@H]1C[C@@](C)(O)[C@H](C(O)=O)C2=CC3=C(C(C4=C(C=CC=C4O)C3=O)=O)C(O)=C12 -> < untitled 135 > (atypical) 1 1 C(C1=CO[C@@H](O)[C@@]2([H])[C@]1([H])CC[C@@H]2C)O -> < untitled 136 > (atypical) 1 1 OC1C(CO)OC(CO)OC1 -> < untitled 137 > (atypical) 1 1 OC(CO)C1OC(CO)CO1 -> sodium 4-hydroxy-2-(hydroxymethyl)-5-oxo-2,5-dihydrofuran-3-olate (atypical) 1 1 O=C1OC(CO)/C(O[Na])=C1/O -> sodium 6E,10E,14E-13-hydroxy-3S-geranyllinalool-16-oate (atypical) 1 1 C=C[C@@](C)(O)CC/C=C(C)/CC/C=C(C)/C[CH](O)/C=C(C)/C([O-])=O -> solamargine aglycon (atypical) 1 1 CC1CC[C@@]6(NC1)OC5CC4C3C/C=C\2C[C@@H](O)CC[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> solasod-5-en-3β,12β,27-triol (atypical) 1 1 [H][C@]12C[C@@H](O)CC[C@]1(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@]5([H])[C@@]([H])(O[C@@]6(NC[C@H](CO)CC6)[C@@H]5C)C[C@@]4([H])[C@]3([H])CC2 -> solasod-5-en-3β,12β-diol (atypical) 1 1 [H][C@]12C[C@@H](O)CC[C@]1(C)[C@@]3([H])C[C@@H](O)[C@]4(C)[C@]5([H])[C@@]([H])(O[C@@]6(NC[C@H](C)CC6)[C@@H]5C)C[C@@]4([H])[C@]3([H])CC2 -> sordarin D aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3/C(C4=O)=C(C)\C -> sordarin F aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3(CO)[C@H]4C[C@@](C=O)2[C@]([C@](O)=O)3/C(C4=O)=C\CC -> sorigenin (atypical) 1 1 O=C1OCC2=C1C(O)=C3C(O)=CC(O)=CC3=C2 -> spathodic acid (atypical) 1 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@H]1O)=CC[C@H]4[C@@]3(C)CC[C@@H]5[C@]4(C)CC[C@H](O)[C@@]5(CO)C -> spinonin aglycon (atypical) 1 1 OC1=CC=C(C(O)=C1)C2=CC([C@H](O2)CC3=CC=C(C=C3)O)=O -> spirost-5-en-1β,3β-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> spirost-5-en-3β,14-diol (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)CC4(O)[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> spirost-5-en-3β-ol (atypical) 1 1 [H][C@]1(O[C@@]2(OCC(C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] -> spirosta-5,20-diene-3β-ol (atypical) 1 1 C=C5C4C(CC3C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@@]34C)O[C@]56CC[C@@H](C)CO6 -> spirosta-5,25(27)-diene-1β,2α,3β,12β-tetrol (atypical) 1 1 C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)[C@@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C -> sporulositol A aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 -> sporulositol B aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@H](O)C2 -> sporulositol C aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1CC2 -> sporulositol D aglycon (atypical) 1 1 C/C2=C(CO)/[C@@]1(C)CCC[C@](C)(CO)[C@@H]1C[C@H]2O -> stachlic acid A (atypical) 1 1 C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)CO -> stachyboside A aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@](CC[C@@H](O)C2(C)C)(C)[C@@]13CC4=C(O)C=C(CO)C(C=O)=C4O3 -> stachyboside B aglycon (atypical) 1 1 C[C@@H]1CC[C@@H]2[C@@](C[C@@H](O)[C@@H](O)C2(C)C)(C)[C@@]13CC4=C(O)C=C(CO)C(C=O)=C4O3 -> steroid 1 (atypical) 1 1 CC1(C)CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@H]1O)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)[C@]5(CO)C -> stesakine (atypical) 1 1 CN1CCC2=CC3=C(OCO3)C4=C2[C@H]1CC5=C4C=CC(O)=C5OC -> stigma-5-ene-3β-ol (atypical) 1 1 CC[C@H](CC[C@@H](C)[C@H]3CCC4C2C/C=C\1C[C@@H](O)CC[C@]1(C)C2CC[C@]34C)C(C)C -> stigmast-22-en-3β-ol (atypical) 1 1 CC[C@@H](C(C)C)C=C[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> stigmast-5-en-3,29-diol (atypical) 1 1 CC1(C2C(C)CCC(CCO)C(C)C)C(CC2)C(CC=C3C4(C)CCC(O)C3)C4CC1 -> stigmast-7-en-3β-ol (atypical) 1 1 CC[C@@H](C(C)C)CC[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> stigmasta-5,24(28)-diene-3β-ol (atypical) 1 1 CC(C)/C(CC[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=C/C -> stigmasta-7,22,25-trien-3β-ol (atypical) 1 1 CC[C@@H](C(C)=C)C=C[C@@H](C)[C@H]1CC[C@@]2([H])C3=CCC4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C -> stilbene-2,3,4',5-tetrol (atypical) 1 1 OC1=CC(/C=C/C2=CC=C(O)C=C2)=C(O)C(O)=C1 -> stilbericoside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@@]([C@H](O)[C@@]3([H])[C@]2([H])O3)(O)C=CO1 -> strictomoside aglycon (atypical) 1 1 C=C1[C@@H](O)C[C@@]2(O)C1[C@H](O)OC=C2C(O)=O -> stromemycin aglycon (atypical) 1 1 OC1=CC(O)=CC(CC/C=C/C=C/CCC)=C1C(OC2=CC(CC/C=C/C=C/CCC)=C(C(O)=O)C(O)=C2)=O -> sulfocholine (atypical) 1 1 C[S+](C)CCO -> sulfurenic acid (atypical) 1 1 CC(C(CC[C@@H](C(O)=O)[C@H]1C[C@H](O)[C@]2(C)[C@]1(C)CCC3=C2CC[C@@H]4[C@]3(C)CC[C@H](O)C4(C)C)=C)C -> sulfurous acid (atypical) 1 1 O=S(O)O -> sutherlandin (atypical) 1 0 -> taraxinic acid (atypical) 1 1 C/C1=C\[C@@H]2[C@H](C(C(O2)=O)=C)CC/C(C(O)=O)=C/CC1 -> teasterone (atypical) 1 1 C[C@H]([C@@H](O)[C@H](O)[C@H](C(C)C)C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]3[C@H]2CC([C@@H]4[C@]3(C)CC[C@H](O)C4)=O -> teichoic acid (ID 12057) (atypical) 1 0 -> teichoic acid (ID 12445) (atypical) 1 0 -> teichoic acid (ID 12447) (atypical) 1 0 -> teichoic acid (ID 12449) (atypical) 1 0 -> teichoic acid (ID 12451) (atypical) 1 0 -> teichoic acid (ID 29142) (atypical) 1 0 -> teichoic acid (ID 29163, ID 29164) (atypical) 1 0 -> teichulosonic acid (ID 11774) (atypical) 1 0 -> teichulosonic acid (ID 11779) (atypical) 1 0 -> teichulosonic acid (ID 28628, ID 31082) (atypical) 1 0 -> telephenone C aglycon (atypical) 1 1 O=C(C1=C(O)C(O)=CC(O)=C1O)C2=CC(O)=CC=C2 -> tenellin (atypical) 1 1 O=C1C(C(/C=C/C(C)=C/[C@H](C)CC)=O)=C(O)C(C2=CC=C(O)C=C2)=CN1O -> terezine L aglycon (atypical) 1 1 CC(C1=C(O)N=C(C(C2=CC=C(O)C=C2)=O)C(OC)=N1)C -> tetrabromobisphenol A (atypical) 1 1 CC(C1=CC(Br)=C(C(Br)=C1)O)(C2=CC(Br)=C(C(Br)=C2)O)C -> tetrachlorobisphenol A (atypical) 1 1 CC(C1=CC(Cl)=C(C(Cl)=C1)O)(C2=CC(Cl)=C(C(Cl)=C2)O)C -> tetradecan-2-ol (atypical) 1 1 CCCCCCCCCCCCC(O)C -> tetradecan-2S-ol (atypical) 1 1 CCCCCCCCCCCC[C@@H](O)C -> tetradecane-1,14-diol (atypical) 1 1 OCCCCCCCCCCCCCCO -> tetradecane-2,13-diol (atypical) 1 1 CC(O)CCCCCCCCCCC(O)C -> tetraether lipid (C95H189O16P) (atypical) 1 1 OCC1OCC[C@H](C)CCCC2CCC([C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@H](CCC[C@@H](C)CCOCC(CO)OCC[C@H](C)CCCC3CCC([C@@H](CCC[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCOC1)C)C)C)C)C)C)C3)C)C2 -> tetrahydroxysilan (atypical) 1 1 O[Si](O)(O)O -> teucardoside aglycon (atypical) 1 1 C/C1=C/C(=O)[C@]2(O)/C=C\O[C@@H](O)C12 -> thalicoside A2 aglycon (atypical) 1 1 C[C@H]([C@@H](O)C/C=C(C)\C)[C@H]1[C@@H](O)C[C@]2(C)[C@]1(C)CC[C@]34[C@H]2CC[C@@H]5[C@@]3(CC[C@H](O)[C@]5(CO)C)C4 -> thaxtomin A (atypical) 1 1 CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-] -> thaxtomin B (atypical) 1 1 CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2))O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-] -> the deacylated polysaccharide (ID26545, ID26546, ID26547, ID26548) (atypical) 1 0 -> thioacyl (atypical) 1 0 -> thiophosphoric acid (atypical) 1 1 OP(O)(S)=O -> thregalose-lipid (atypical) 1 0 -> threo-coniferyl-pinoresinol derivative (atypical) 1 1 [H][C@@]1([C@@H](C2=CC([C@H](CO)[C@H](O)C3=CC(OC)=C(O)C(OC)=C3)=C(O)C(OC)=C2)OC4)[C@@]4([H])[C@@H](C5=CC=C(O)C(OC)=C5)OC1 -> thunaloside aglycon (atypical) 1 1 O[C@@H]1[C@@]2([H])[C@](C[C@H](O)[C@@H]2CO)([H])C=CO1 -> thymine (atypical) 1 1 Cc1c[nH]c(=O)[nH]c1=O -> tiglic alcohol (atypical) 1 1 C=C(C)CCO -> tigogenin = SMILES [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC[C@@]6([H])C{3}[C@@H](O)CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H] (atypical) 1 0 -> timosaponin E2 aglycon (atypical) 1 0 -> tinocordiside aglycon (atypical) 1 1 CC([C@@H]1[C@@H]([C@H](C(C)(O)C)CC2)C3[C@@]12C)=CC3=O -> torachrysone (atypical) 1 0 -> torilolone (atypical) 1 1 C/C2=C/1C[C@H](C(C)(C)O)[C@H](C)C[C@H](C)C1CC2=O -> tormentic acid (atypical) 1 1 C[C@@H]1CC[C@]2(C(O)=O)CC[C@]3(C)C([C@@H]2[C@@]1(O)C)=CC[C@H]4[C@@]3(C)C[C@@H](O)[C@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5(C)C -> tracherogenin (atypical) 1 1 COC1=C(OC)C=CC(C[C@@H]2COC([C@@]2(CC3=CC(OC)=C(O)C=C3)O)=O)=C1 -> trachyloban-19-oic acid (atypical) 1 1 C[C@@]12CCC[C@](C)(C(O)=O)[C@H]1CC[C@]34[C@H]2C[C@H]5[C@H]([C@]5(C)C4)C3 -> trans-linalool-3,6-oxide (atypical) 1 1 C[C@]1(CC[C@H](O1)C(C)(C)O)C=C -> trans-linalool-3,7-oxide (atypical) 1 1 CC1(O[C@](CC[C@@H]1O)(C=C)C)C -> trans-obacunoic acid (atypical) 1 0 -> trans-p-coumaric acid (atypical) 1 1 O=C(O)/C=C/c1ccc(O)cc1 -> trans-p-menthane-1,7,8-triol (atypical) 1 1 CC(C)(O)[C@H]1CC[C@](O)(CO)CC1 -> traxillagenin (atypical) 1 0 -> tribromobisphenol A (atypical) 1 1 CC(C1=CC=C(C(Br)=C1)O)(C2=CC(Br)=C(C(Br)=C2)O)C -> trichaspside C aglycon (atypical) 1 1 C/C2=C/[C@H]1O[C@@H](CC(C)O)C[C@H](C)[C@H]1CC2 -> trichaspside D aglycon (atypical) 1 1 C/C2=C/[C@H]1O[C@H](CC(C)O)C[C@H](C)[C@H]1CC2 -> trichoacorside A aglycon (atypical) 1 1 OCC1=CC[C@]2(CC1)[C@@H](C(C)C)[C@@H](O)C[C@H]2C -> trichobisabolin X (atypical) 1 1 CC(CCC(O)C(C)(O)C)[C@]1([H])CC[C@H](CO)C=C1 -> trichodin A (atypical) 1 1 C[C@@H]1C[C@@H]([C@@H]2C3=C(C(C4=CC=C(O)C=C4)=CNC3=O)O[C@H]([C@H]2C1)C)C -> trichosordarin A aglycon (atypical) 1 1 O=C([C@]12[C@]3(CO)C[C@]4([H])[C@H](C)CC[C@@]4([H])[C@@]1([H])C[C@]3([H])[C@@H](O)[C@@]52[C@@H](C)C5)O -> trifochalcanoloside I aglycon (atypical) 1 1 COC1=CC(O)=CC(O)=C1[C@H]2[C@H]([C@@H](O)C3=CC=CC=C3)O2 -> trifochalcanoloside II aglycon (atypical) 1 1 COC1=C([C@H]2[C@H]([C@@H](O)C3=CC=CC=C3)O2)C(O)=CC(O)=C1O -> trifochalcanoloside III aglycon (atypical) 1 1 COC1=C(C(O)=CC(O)=C1O)[C@@H]([C@@H](O)[C@H](C2=CC=CC=C2)O)O -> triglochinin aglycon (atypical) 1 1 O/C(C#N)=C(/C=C\C(O)=O)CC(O)=O -> tuberonic acid (atypical) 1 1 O=C1CC[C@H](CC(O)=O)[C@@H]1C/C=C\CCO -> tubocaposide B aglycon (atypical) 1 1 C[C@]1(O)C(=O)OC2C[C@@]1(C)CC2C6CCC5C4C/C=C\3C[C@@H](O)C[C@@H](O)[C@]3(C)C4CC[C@@]56C -> uhdenoside aglycon (atypical) 1 1 O=C(O)/C1=C/O[C@@H](O)/C(=C\CO)C1CC(=O)OCCc2ccc(O)cc2 -> umbellic acid (atypical) 1 1 O=C(O)/C=C/C1=CC=C(O)C=C1O -> umbilicaxanthone A (atypical) 1 1 COC1=CC(C/C=C(C)\C)=C(C2=C1OC3=C(C=C(C=C3O)O)C2=O)O -> umbilicaxanthone B (atypical) 1 1 COC1=CC(C/C=C(C)\C)=C(C2=C1OC3=C(C(C/C=C(C)\C)=C(C=C3O)O)C2=O)O -> undecane-1,11-diol (atypical) 1 1 OCCCCCCCCCCCO -> undecaprenol) (atypical) 1 0 -> undefined tetrahydroxyflavon moiety (atypical) 1 0 -> undetermined structure of C15H22 aglycone (atypical) 1 0 -> unidentified C4H8N5 (atypical) 1 0 -> unidentified component (atypical) 1 0 -> unknown iridoid (atypical) 1 0 -> urdamycinone A aglycon (atypical) 1 1 O=C1C[C@](C)(O)C[C@]2(O)[C@@]1(O)C(C(C3=CC=CC(O)=C3C4=O)=O)=C4[C@H](O)C2 -> urdamycinone E aglycon SMILES O=C1C2=C(C=C(SC)[C@@](C[C@](O)(C)C3)(O){12}[C@]2(O)C3=O)C(C4=C(O){9}C=CC=C41)=O (atypical) 1 0 -> uroterpenol (atypical) 1 1 C/C1=C/CC(C(C)(O)CO)CC1 -> vanillin (atypical) 1 1 COC1=C(C=CC(=C1)C=O)O -> verbascosaponin A aglycon (atypical) 1 1 CC1(CCC2(O)CC[C@@]3(C([C@@H]2C1)=C[C@@H](OC)[C@@H]4[C@]5(CC[C@@H]([C@@](CO)([C@@H]5CC[C@]43C)C)O)C)C)C -> verbascosaponin aglycon (atypical) 1 1 CC6(C)CCC45CC[C@@]3(C)[C@]2(C)CCC1[C@@](C)(CO)[C@@H](O)CC[C@]1(C)C2/C=C\C3(OC4)C5C6 -> verbenalin (atypical) 1 0 -> vernoniol A1 (atypical) 1 1 C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3[C@@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O -> vernoniol A3 (atypical) 1 1 C[C@H]1[C@@](C(C)C)(O1)[C@@H]2C[C@@H]([C@@H]3C(=O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)C(O2)=O -> vernoniol A4 (atypical) 1 1 CC(O)C(C(C)C)(O)C1C=C([C@@H]2[C@H](O)C[C@@]3([H])C4=CC[C@@]5([H])C[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)C(O1)=O -> vernoniol B1 (atypical) 1 1 CC(C)[C@@]6([C@H]5OC(=O)[C@H]([C@@H]4CC[C@H]3/C/2=C/C[C@H]1C[C@@H](O)CC[C@]1(C)C2=C\C[C@@]34C)[C@H]5O)O[C@H]6C -> vernoniol B2 (atypical) 1 1 CC(C)[C@]([C@@]1(C)OC)(O)[C@@H]2[C@H](O1)[C@@H]([C@@H]3[C@H](O)C[C@@]4([H])C5=CC[C@@]6([H])C[C@@H](O)CC[C@]6(C)C5=CC[C@]34C)[C@@H](O2)O -> versicolorin B (atypical) 1 1 C1CO[C@H]2[C@@H]1C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O -> vespertiline (atypical) 1 1 C[C@@H]4C(=O)OC5CC3C2C/C=C\1CC(O)CC[C@]1(C)C2CC[C@]3(C)C45 -> vibo-quercitol (1-deoxy-myo-inositol) (atypical) 1 1 O[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C1 -> viburtinoside I aglycon (atypical) 1 1 CC(C)CC(O[C@H]1[C@@]2([H])[C@@](C[C@H](O)[C@]2(O)C)([H])C(CO)=CO1)=O -> virescenoside R1 aglycon (atypical) 1 1 C[C@]1(C=C)CC[C@H]2C(C=C[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@@]3(CO)C)=C1 -> virescenoside R3 aglycon (atypical) 1 1 C[C@]1(C=C)CC[C@@]2(C)C(C1)=CC[C@@H]3[C@]2(C)C[C@@H](O)[C@H](O)[C@@]3(CO)C -> virescenoside R4 aglycon (atypical) 1 0 -> virescenoside Z10 aglycon (atypical) 1 1 C=C[C@@]1(C)CC/C2=C(C1)/C(=O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)CO -> virescenoside Z16 aglycon (atypical) 1 1 C=C[C@@]3(C)CC[C@H]1/C(=C\C[C@H]2[C@@](C)(CO)C(=O)CC[C@]12C)C3 -> virescenoside Z6 aglycon (atypical) 1 1 C[C@]12CC[C@H](O)[C@@](CO)(C)C1C[C@@H](O)C3=C[C@](C=C)(C)CCC32 -> virescenoside Z7 aglycon (atypical) 1 1 C[C@]12C[C@@H](O)[C@H](O)[C@@](CO)(C)C1C(C=C3C2CC[C@@]([C@@H](O)CCl)(C)C3)O -> virescenoside Z8 aglycon (atypical) 1 1 C[C@]12C[C@@H](O)[C@H](O)[C@@](CO)(C)C1C(O)=CC3=C[C@](C=C)(C)CCC32 -> virescenoside Z9 aglycon (atypical) 1 1 C=C[C@@]3(C)CC[C@@H]2[C@@]1(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@@H]1[C@@H](O)C(=O)[C@@]2(O)C3 -> viscidulin III (atypical) 1 1 O=C(C1=C(O)C=C(O)C(OC)=C1O2)C=C2C3=C(OC)C(O)=CC=C3O -> volkenin aglycon (atypical) 1 1 N#C[C@]1(O)/C=C\[C@H](O)C1 -> vomilenine (atypical) 1 1 C/C=C1[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@H](N3[C@@H]\1O)C2[C@H]6OC(C)=O -> VSG-protein (atypical) 1 0 -> water elimination product of the aldehyde (atypical) 1 1 O=C/C1=C/[C@H](O)[C@@H](O)[C@@H](O)O1 -> wogonin (atypical) 1 1 O=C(C=C(C1=CC=CC=C1)O2)C3=C2C(OC)=C(O)C=C3O -> xanthorin (atypical) 1 1 CC1=CC2=C(C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O)C(O)=C1 -> xylaphenoside A aglycon (atypical) 1 1 OC1=CC=C(C)C(C[C@@H](C)O2)=C1C2=O -> xylarioxide B aglycon (atypical) 1 1 C[C@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@@H](C)[C@H](O)C[C@]21[H])(O)CO -> xylarioxide D aglycon (atypical) 1 1 C[C@@]([C@H](CC[C@]1(O)C)C[C@@]2([H])[C@](C)(O)CC[C@]21[H])(O)CO -> xylarioxide E aglycon (atypical) 1 1 C[C@H](C(C)C)[C@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@@]2([H])C3=C[C@H](O)[C@@]4(O)COC(CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> xylarioxide F aglycon (atypical) 1 1 C[C@H](C(C)(O)C)/C=C/[C@@H](C)[C@H]1CC[C@@]2([H])[C@]3([H])C([C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)=O -> yayoisaponin B aglycon (atypical) 1 1 C[C@@H]1CCC6(OC1)OC5CC4C3C[C@@H](O)C2C[C@@H](O)C(=O)C[C@]2(C)C3CC[C@]4(C)C5[C@@H]6C -> YM-202204 aglycon (atypical) 1 1 CC(C/C=C/C(C)=C/C(CC(C)CC)C)C(C(/C=C(C)/C=C/C(O)C(C)c1oc(=O)cc(O)c1)C)O -> Z-4-hydroxy-3-hydroxymethyl-but-2-ene nitrile (atypical) 1 1 N#C/C=C(CO)/CO -> zaluzanin C (atypical) 1 1 C=C1CC[C@@H]2[C@H](OC(C2=C)=O)[C@@H]3[C@H]1C[C@H](O)C3=C -> zeatinNglucoside (atypical) 1 0 -> zeatinOglucoside (atypical) 1 0 -> zeaxanthin (atypical) 1 1 C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)/C[C@@H](O)CC1(C)C)/C=C/C=C(C)\C=C\C2=C(C)\C[C@@H](O)CC2(C)C -> zinc proteinase GP63 (atypical) 1 0 -> zingeron (atypical) 1 1 COc1cc(CCC(C)=O)ccc1O -> zizyphoiside A aglycon (atypical) 1 1 C=C(C)C(C)CC6O[C@]15C[C@]4(CO1)C(CCC3[C@@]2(C)CC[C@H](O)[C@](C)(C)C2CC[C@]34C)C5[C@@]6(C)O -> α-5-amino-3,5-dideoxy-D-galacto-octulosonic acid (atypical) 1 1 N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)CO -> α-D-5-deoxy-5-methylthio-xylofuranose (atypical) 1 1 CSC[C@H]1O[C@H](O)[C@H](O)[C@H]1O -> α-homonojirimycin (atypical) 1 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O -> α-mangostin (atypical) 1 1 O=C1C2=C(C=C(O)C(C/C=C(C)/C)=C2O)OC3=CC(O)=C(OC)C(C/C=C(C)/C)=C31 -> α-zearalenol (atypical) 1 1 C[C@H]1CCC[C@@H](CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=O)O -> β-deutziogenin (atypical) 1 1 C/C2=C/O[C@@H](O)C3[C@H]1O[C@H]1[C@@H](O)C23 -> β-estradiol (atypical) 1 1 C[C@]34CC[C@@H]2c1ccc(O)cc1CC[C@H]2[C@@H]3CC[C@@H]4O -> β-linked O-chain (atypical) 1 0 -> β-zearalenol (atypical) 1 1 C[C@H]1CCC[C@H](CCC/C=C/C2=CC(O)=CC(O)=C2C(O1)=O)O -> Δ16-neriagenin (atypical) 1 1 O[C@H]1CC[C@@]2(C)[C@H](CCC([C@@H]2CC[C@]3(C)C(C4=CC(OC4)=O)=CC[C@@H]3O)=O)C1 -> ω-hydroxyxanthorin (atypical) 1 1 OC1=CC(CO)=CC2=C1C(C3=C(C(O)=C(OC)C=C3O)C2=O)=O SUG * sug 203 118 1superclass: any monosaccharide -> SUG 203 118 <ANY> 1 Sug sug 326 295 1,2alias: any monosaccharide -> anhKdo-ol (atypical) 29 0 -> Glc 1O,1C-derivative with 3,5-dihydroxybenzyl alcohol 1O,2C (atypical) 21 1 OC[C@H]3O[C@]2(OCc1cc(O)cc(O)c12)[C@H](O)[C@@H](O)[C@@H]3O -> 6-deoxy-3-hydroxy-arabino-hexose (atypical) 15 1 C[C@H]1O[C@@H](O)[C@@H](O)C(O)(O)[C@@H]1O -> anhKdo (atypical) 9 0 -> 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranose (atypical) 8 5 OC1[C@H](N)C(N)=C[C@@H](C(O)=O)O1 ; NC1=C[C@@H](C(O)=O)OC(O)[C@H]1N ; N[C@H]1C=C(C(O)=O)O[C@@H](O)[C@@H]1N ; N[C@H]1C=C(C(O)=O)O[C@@H](O)[C@H]1N ; N[C@H]1C=C(C(O)=O)O[C@H](O)[C@@H]1N -> LDmanHep/DDmanHep (atypical) 6 1 O[CH]1[C@H]([C@H]([C@@H]([C@@H](C(CO)O)O1)O)O)O -> 3C-methyl-3-nitro-4-amino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 5 1 C[C@H]1O[C@@H](O)C[C@](C)(N(=O)=O)[C@H]1N -> anhMan-ol (atypical) 5 0 -> bDRibf derivative (atypical) 5 1 C[As](=O)(C)C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> (5S)-2-amino-2,4-dideoxy-a-L-erythro-hexos-5-ulo-1,5-pyranose (atypical) 4 1 O[C@H]1[C@H]([C@H](C[C@](CO)(O)O1)O)N -> 1-acetyl-2-methyl-2-imidazolino[5,4:3,2]-2,3-dideoxymannuronic acid (atypical) 4 1 O[C@@H]1[C@@H](C(O)=O)O[C@@H](O)[C@@H]2[C@H]1N=C(C)N2C(C)=O -> 3-methyl-4-methylamino-4,6-dideoxy-D-gulose (atypical) 4 1 OC1[C@@H]([C@]([C@@H](NC)[C@@H](C)O1)(C)O)O -> 5-amino-10-keto-3,5,9,11-tetradeoxy-D-glycero-D-galacto-undec-2-ulosonic acid (atypical) 4 1 O=C(O)[C@@](O1)(O)C[C@H](O)[C@@H](N)[C@@H]1[C@H](O)[C@H](O)CC(C)=O -> 5-deoxy-5-methylsulfanyl xylofuranose (atypical) 4 1 CSC[C@H]1O[C@H](O)[C@H](O)[C@H]1O -> amycolose, 3C-α-aminoethyl-2,6-dideoxy-ribo-hexopyranose, 3C-α-aminoethyl-digitoxose (atypical) 4 1 CC(N)[C@]1(O)C[C@H](O)O[C@H](C)[C@H]1O -> β-D-1-amino-1-deoxyribofuranose (atypical) 4 2 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O ; OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> 2,3,4-triamino-2,3,4,6-tetradeoxy-D-galactopyranose (atypical) 3 1 OC1[C@H](N)[C@@H](N)[C@@H](N)[C@@H](C)O1 -> 3C-methyl-3,4-diamino-2,3,4,6-tetradeoxy-xylo-hexose (atypical) 3 1 C[C@H]1O[C@@H](O)C[C@](C)(N)[C@H]1N -> 5-amino-3,5-dideoxy-a-lyxo-nonulopyranosonic (rhodaminic) acid (atypical) 3 1 OC(C([C@@H]1O[C@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO -> bDGulpN1N, 1,2-diamino-1,2-dideoxygulose (atypical) 3 1 N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1N -> D-erythronic acid 1,4-lactone (atypical) 3 1 O=C1[C@H](O)[C@H](O)CO1 -> xylo-hexos-4-ulose derivative (atypical) 3 3 CC2([C@H]1CO1)O[C@@]34OC2O[C@@H]3[C@@H](O)[C@@H](O)O[C@@H]4CO ; CC1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3CO)O)O)CCCl ; CC1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3CO)O)O)CCO -> β-5-amino-3,5-dideoxy-D-galacto-octulosonic acid (atypical) 3 1 N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)CO -> β-D-6-deoxy-4C-methyl-xylo-hexos-3-ulose (atypical) 3 1 C[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@@]1(C)O -> 1-deoxy-amicetose (atypical) 2 2 C[C@@H](O1)[C@@H](O)CCC1 ; C[C@@H](O1)[C@@H](O)CCC1 -> 12-deoxy-4-C-(D-altro-5,7,8,9-tetrahydroxyhexyl)-a-D-galactopyranose (atypical) 2 1 O[C@@H]1[C@@H]([C@H]([C@@]([C@@H](C)O1)([C@H](O)C[C@H](O)[C@H](O)[C@@H](C)O)O)O)O -> 2,3,6-trideoxy-3-amino-D-ribopyranose (atypical) 2 1 C[C@H]([C@H]([C@H]1N)O)OC(C1)O -> 2,3-diamino-2,3,4-trideoxy-L-erythro-hex-4,5-enuronic acid (atypical) 2 1 N[C@H]1C=C(C(O)=O)O[C@@H](O)[C@H]1N -> 2,4-diamino-2,4-dideoxy-fucopyranose (atypical) 2 1 N[C@H]1[C@@H](O)O[C@H](O)[C@H](N)[C@H]1O -> 2,6-diamino-2,3,4,6,7-pentadeoxy-α-D-ribo-heptose (atypical) 2 1 C[C@@H](N)[C@@H]1CC[C@@H](N)[C@@H](O)O1 -> 2-amino-2,3-dideoxy-D-erythro-hex-2-enonic acid 1,5-lactone (atypical) 2 1 O[C@H]1C([H])=C(N)C(O[C@@H]1CO)=O -> 2-hydroxy-4,6-dideoxy-b-L-lyxohexapyranose (atypical) 2 1 O[C@H](O[C@@H](C1)C)C([C@H]1O)(O)O -> 2-thio-b-D-mannopyranose (atypical) 2 1 O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1S -> 3,4,4'-O-derivative of glucose (atypical) 2 1 C[C@]1(O[C@@]23OC1O[C@@H]2[C@H]([C@H](O[C@@H]3[CH2]O)O)O)[C@H]4CO4 -> 3,6-dideoxy-ribo-heptose (atypical) 2 2 O[C@H]1[C@H](C[C@H](C(CCO)O1)O)O ; OCC[C@H]([C@H](C1)O)OC(O)[C@@H]1O -> 3-deoxy-D-manno-2-octulose (atypical) 2 2 O[C@@]1(CO)O[C@H]([C@H](O)CO)[C@@H]([C@H](O)C1)O ; O[C@@]1(CO)O[C@H]([C@H](O)CO)[C@@H]([C@H](O)C1)O -> 4,6-dideoxyglucose (atypical) 2 1 C[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1 -> 4-azido-4,6-dideoxy-glucopyranoside (atypical) 2 1 C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N=N#N -> 4-deoxy-ribitol (atypical) 2 1 OC[C@H](O)[C@H](O)CCO -> 4C-hydroxymethyl-octitol (atypical) 2 1 OCC(C(O)C(O)C(O)CO)C(O)C(O)CO -> 5,7,8-triamino-3,5,7,8,9-pentadeoxy-?-glycero-L-manno-non-2-ulosonic acid (atypical) 2 1 CC([C@@H]([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)N)N -> 5-amino-3,5-dideoxy-D-galacto-hept-2-ulosonic acid (atypical) 2 1 N[C@H]1[C@H](CO)O[C@@](O)(C(O)=O)C[C@@H]1O -> 5-amino-3,5-dideoxy-L-glycero-L-manno-non-2-ulosonic acid (atypical) 2 1 O[C@H]([C@@H]([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO -> 5-methylthioribose (atypical) 2 1 CSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> 6-amino-6-deoxygalactose (atypical) 2 1 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)N -> 6-azaniumyl-6-deoxy-galactopyranose (atypical) 2 1 [NH3+]C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O -> 6-deoxy-6-amino-galactopyranose (atypical) 2 1 NC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O -> 6dxylHexpN-4-gem-diol (atypical) 2 1 C[C@H]1O[C@H](O)[C@H](N)[C@@H](O)C1(O)O -> ??anhKdo? (atypical) 2 0 -> anhMan-ol1d (atypical) 2 0 -> bD4dthrHexp4enodialdose (atypical) 2 1 O[C@@H]1OC(C=O)=C[C@@H](O)[C@@H]1O -> D-cymaral (atypical) 2 1 CO[C@H]1/C=C\O[C@H](C)[C@H]1O -> glucitol diacetal (atypical) 2 1 OC(O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O -> HexA-P (atypical) 2 0 -> HexpNA (atypical) 2 0 -> hydrate-form of bDribHexp-3-ulo (atypical) 2 1 OC[C@H]1O[C@@H](O)[C@H](O)C(O)(O)[C@@H]1O -> L-glycero-7-deoxy-D-manno-heptose (atypical) 2 2 C([C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O)O ; C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O -> tricyclic uronic acid (atypical) 2 1 O[C@]1([C@@H]([C@H]2O[C@H]3O1)C)O[C@@H]3[C@H]2O -> unassigned monosaccharide (atypical) 2 0 -> α-homonojirimycin (atypical) 2 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O -> 1,2'-anhydro-3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexofuranose (atypical) 1 1 O[C@H]1[C@H]2O[C@@](C1)([C@@H](O)CO2)[C@@H](C)O -> 1,5-dideoxy-ribitol (atypical) 1 1 C[C@H](O)[C@@H](O)[C@@H](O)CO -> 1-amino-1,4-deoxy-ribitol (atypical) 1 1 OCC[C@@H](O)[C@@H](O)CN -> 1-amino-1,6-dideoxymannose, 1-aminorhamnose (atypical) 1 1 C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O -> 1-azido-1-deoxy-glucopyranose (atypical) 1 1 N#N=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O -> 1-deoxy-tetritol (atypical) 1 1 CC(O)C(O)CO -> 1-deoxymannojirimycin (atypical) 1 1 OC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O -> 1-deoxynojirimycin (atypical) 1 1 OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O -> 2,3-diamino-2,3,4-trideoxy-hex-4-enuronopyranosyl (atypical) 1 1 OC1[C@H](N)C(N)=C[C@@H](C(O)=O)O1 -> 2,4-diacetamido-2,4,6-trideoxyhexose (atypical) 1 1 CC1C(NC(C)=O)C(O)C(NC(C)=O)C(O)O1 -> 2,4-diacetamido-2,4,6-trideoxyhexose (DATDH) (atypical) 1 0 -> 2,4-diamino-2,4-dideoxygalactose (atypical) 1 1 O[C@@H]1[C@H](N)[C@H]([C@@H](N)[C@@H](CO)O1)O -> 2,5-imino-2,5,6-trideoxy-D-gulo-heptitol (atypical) 1 1 OCC[C@H]1N[C@@H](O)[C@H](O)[C@H]1O -> 2,7-anhydro-3-deoxy-D-manno-heptulosonic acid (atypical) 1 1 O=C([C@@]12OC[C@@H](O)[C@H](O2)[C@H](O)C1)O -> 2-amino-2,3-dideoxy-D-erythro-hex-2-enono 1,5-lactone (atypical) 1 1 O=C1C(N)=C[C@H](O)[C@@H](CO)O1 -> 2-amino-2,3-dideoxy-ribo-hexose (atypical) 1 1 N[C@@H]1C[C@H](O)[C@@H](CO)OC1O -> 2-amino-2,6-deoxy-xylo-5,6-en-hexose (atypical) 1 1 O[C@@H]1[C@@H]([C@H]([C@@H](C(O1)=C)O)O)N -> 2-amino-2,6-dideoxy-arabino-hex-4-ulose (hydrated) (atypical) 1 1 O[C@@H]1[C@@H]([C@H](C([C@H](C)O1)(O)O)O)N -> 2-amino-2,6-dideoxy-hex-4-ulose (atypical) 1 1 OC1C(N)C(C(C(C)O1)=O)O -> 2-amino-2,6-dideoxy-hexos-4-ulose (atypical) 1 1 OC1C(N)C(C(C(C)O1)=O)O -> 2-amino-2,6-dideoxy-xylo-hex-4-ulose (hydrated) (atypical) 1 1 O[C@@H]1[C@@H]([C@H](C([C@@H](C)O1)(O)O)O)N -> 2-aminoglucono 1,5-lactone (atypical) 1 1 O[C@H]1[C@H](O)[C@@H](N)C(O[C@@H]1CO)=O -> 2-deoxy-2,3-dehydro-neuraminic acid (atypical) 1 1 N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO -> 2-deoxy-xylo-hexose (atypical) 1 1 C(O)[C@@H](O1)[C@H](O)[C@H](O)C[C@@H](O)1 -> 2-octulosonic acid (atypical) 1 0 -> 3,6,8,10-tetradeoxydecose (aurantose) (atypical) 1 1 O[C@]1([C@H](O)CC(O)C)C[C@@H](O)[C@@H](O)O[C@@H]1C -> 3,6-dideoxy 4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose (atypical) 1 1 C[C@H]1OC(O)[C@H](O)C[C@@]1([C@@H](O)C[C@H](O)[C@H](O)[C@H](O)C)O -> 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-xylHex (atypical) 1 1 O[C@H]1O[C@H](C)[C@](C[C@H]1O)(C(OC)CC(OC)C(O)C(O)C(O)CO)O -> 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxy-heptyl)-α-xylohexopyranose (atypical) 1 1 O[C@@H]1[C@H](O)C[C@](O)(C(OC)CC(OC)C(O)C(O)C(O)CO)[C@@H](C)O1 -> 3,6-dideoxy-4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-a-xylo-hexopyranoside (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](O)C[C@@]1(C(OC)CC(OC)C(O)C(O)C(O)CO)O -> 3,6-dideoxy-4-C-(altro-1,3,4,5-tetrahydroxyhexyl)-D-xylo-hexopyranose (atypical) 1 1 C[C@H]1OC(O)[C@H](O)C[C@@]1([C@@H](O)C[C@H](O)[C@H](O)[C@H](O)C)O -> 3,6-dideoxy-4-C-[(S)-1',2'-dihydroxyethyl]-D-xylo-hexose (atypical) 1 1 O[C@@H](O[C@H](C)[C@](C1)([C@@H](O)CO)O)[C@@H]1O -> 3,6-dideoxy-5,7-di-O-methyl-4-C-[(R)-1-hydroxyethyl)]-D-lyxo-D-allo-undecose (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](O)C[C@@]1([C@H](OC)C[C@H](OC)[C@@H](O)[C@@H](O)[C@H](O)CO)O -> 3,6-dideoxy-L-ribo-hexose (atypical) 1 1 C[C@@H]1O[C@@H](O)[C@@H](O)C[C@H]1O -> 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexos-4-ulose (dehydrovancosamine) (atypical) 1 1 C[C@@H]1O[C@@H](O)C[C@](C)(N)C1=O -> 3-deoxy-aldulosonic acid (atypical) 1 0 -> 3-deoxy-D-manno-heptulosonic acid (atypical) 1 1 O=C([C@]1(C[C@H]([C@H]([C@H](O1)CO)O)O)O)O -> 3-deoxy-L-glycerotetritol (atypical) 1 1 OC[C@](O)([H])CCO -> 3-deoxyheptulosonic acid (atypical) 1 0 -> 4,6-dideoxy-3-keto-α-D-erythro-hexopyranose (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](O)C(=O)C1 -> 4,6-dideoxy-4-amino-hexopyranose (atypical) 1 0 -> 4,6anhKdo (atypical) 1 0 -> 4,7-anhydro-3-deoxy-D-manno-octonic acid (atypical) 1 1 O[C@H]1[C@H](O)[C@H](O[C@H]1CO)CC(C(O)=O)=O -> 4-amino-6-deoxy-hexose (atypical) 1 0 -> 4-C-(1,3-dimethoxy-4,5,6,7-tetrahydroxyheptyl)-3,6-deoxy-xylHex (atypical) 1 1 O[C@@H]1[C@H](O)C[C@](O)([C@H](OC)C[C@@H](OC)[C@H](O)[C@H](O)[C@@H](O)CO)[C@@H](C)O1 -> 4-C-(1-hydroxyethyl)-2,6-dideoxy-α-L-xylo-hexose (atypical) 1 1 CC(O)[C@@]1(O)[C@H](C)O[C@@H](O)C[C@H]1O -> 4-deoxy-threo-hex-4-enopyranosiduronoic acid (atypical) 1 1 O=C(O)/C1=C/[C@H](O)[C@@H](O)[C@@H](O)O1 -> 4-keto-3,6-dideoxy-threo-hexos-4-ulose (atypical) 1 1 C[C@H]1O[C@H](O)[C@@H](O)CC1=O -> 4-thiogalactosamine (atypical) 1 1 N[C@H]1[C@H](O)O[C@H](CO)[C@H](S)[C@@H]1O -> 5,6-dehydro-3-deoxy-manno-oct-2-ulopyranonose (atypical) 1 1 [C@@]1(O)(C(=O)O)C[C@@H](O)C=C([C@H](O)CO)O1 -> 5,7-diamino-5,7,9-trideoxy-non-2-ulosonic acid (atypical) 1 1 CC(O)C(N)C1OC(O)(C(=O)O)[C@H](O)C(O)[C@@H]1N -> 5-amino-3,5-dideoxy-b-lyxo-nonulopyranosonic (rhodaminic) acid (atypical) 1 1 OC(C([C@@H]1O[C@@](C(O)=O)(C[C@@H]([C@@H]1N)O)O)O)CO -> 5-amino-5-deoxy-D-ribofuranose (atypical) 1 1 OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> 5a-carba-β-D-mannose (atypical) 1 1 O[C@H]1[C@H]([C@H]([C@@H]([C@@H](CO)C1)O)O)O -> 6-deoxy-4C-(altro-1,3,4,5-tetrahydroxyhexyl)-galactose (atypical) 1 1 O[C@@H]1[C@H](O)[C@@H](O)[C@@]([C@H](C[C@@H]([C@@H]([C@@H](C)O)O)O)O)(O)[C@H](O1)C -> 6-deoxy-5-C-methyl-β-D-lyxo-hexose (atypical) 1 1 CC1(C)O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O -> 6-deoxy-D-arabino-heptos-4-ulose (atypical) 1 1 O=C1[C@H](O[C@@H]([C@H]([C@@H]1O)O)O)CCO -> 6-deoxy-Hepp (atypical) 1 0 -> 6-deoxy-Hex (atypical) 1 0 -> 6-deoxyhomoDMDP (atypical) 1 1 OCC[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O -> 6-thiogalactose (atypical) 1 1 SC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O -> 6daraHexpN-4-gem-diol (atypical) 1 1 O[C@H]1O[C@@H](C)C([C@H](O)[C@H]1N)(O)O -> 6dlyxHexp-4-gem-diol (atypical) 1 1 C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)C1(O)O -> 6dlyxHexpN-4-gem-diol (atypical) 1 1 C[C@H]1C([C@@H](O)[C@@H](N)[C@@H](O)O1)(O)O -> 6xylHexpN-4-gem-diol (atypical) 1 1 C[C@H]1O[C@H](O)[C@H](N)[C@@H](O)C1(O)O -> 7-deoxy-L-glycero-alpha-D-manno-heptopyranose (atypical) 1 1 [H][C@]1([C@@H](O)C)O[C@@H]([C@H]([C@H]([C@@H]1O)O)O)O -> 8-amino-8-epi-pseudaminic acid (atypical) 1 1 O[C@@H](C1)[C@@H]([C@H]([C@H]([C@@H](C)N)N)O[C@]1(C(O)=O)O)N -> 9-azido-9-deoxy-Neu5Ac (atypical) 1 1 O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O[C@](C(O)=O)(O)C1 -> 9-azido-9-deoxy-Neup5Ac (atypical) 1 1 O[C@@H]1[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CN=[N+]=[N-])O[C@](C(O)=O)(O)C1 -> aD6dlyxHexp-4-gem-diol (atypical) 1 1 C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)C1(O)O -> anhMan (atypical) 1 0 -> b-2,4-anhydro-Pse5NAc7N (atypical) 1 1 C[C@@H]([C@@H]([C@@H]1O[C@]2(C[C@@H]([C@@H]1N)O2)C(O)=O)N)O -> C4-alkyl-3,6-dideoxy-Hex (atypical) 1 0 -> D-xylonic nitrile (atypical) 1 1 N#C[C@H](O)[C@@H](O)[C@H](O)CO -> DMDP (atypical) 1 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O -> erythronic acid 1,4-lactone (atypical) 1 1 O=C1[C@H](O)[C@H](O)CO1 -> Glc or Gal (unclear) (atypical) 1 0 -> Glc, Man or Gal (atypical) 1 0 -> Glcp or Galp linked by (1-4) or (1-6) glycosidic bond to b?Manp (atypical) 1 0 -> GlcpNAc-oxidised (atypical) 1 1 OC(C(NC(C)=O)CO)OC(CO)CO -> glucose, galactose, mannose, xylose, fucose (atypical) 1 0 -> gulonic acid (atypical) 1 1 C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O -> Hepp (atypical) 1 0 -> HexN (atypical) 1 0 -> homoDMDP (atypical) 1 1 OCC(O)[C@H]1N[C@H](O)[C@@H](O)[C@@H]1O -> Kdo-1,4-lactone (atypical) 1 1 O=C1O[C@H](CC1=O)[C@H]([C@@H]([C@H](O)CO)O)O -> L-4-amino-4-deoxy-xylonic acid, xLXyl4N-onic (atypical) 1 1 NC(=O)[C@@H](N)[C@H](O)[C@@H](O)CO -> modified ??GalNA (atypical) 1 0 -> neuraminic alcohol (atypical) 1 1 N[C@@H]1[C@@H](O)C[C@](O)(CO)O[C@H]1[C@H](O)[C@H](O)CO -> O(6)-ethyl-2'-deoxyguanosine (atypical) 1 1 CCOc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 -> O(6)-methyl-2'-deoxyguanosine (atypical) 1 1 COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 -> pentose (atypical) 1 1 O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O -> < untitled 0 > (atypical) 1 1 C[S+](CCC[NH3+])C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O -> < untitled 1 > (atypical) 1 1 O=C1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O -> < untitled 2 > (atypical) 1 1 O[C@@H]1[C@@H]O[C@@H](C)[C@@H]1O -> unidentified tetritol (atypical) 1 1 OCC(C(CO)O)O -> unknown α-deoxyhexose sugar in pyranose form (atypical) 1 0 -> xDManaN1N (atypical) 1 0 -> α-D-2,6-diamino-2,3,6-trideoxy-ribo-hexose (atypical) 1 1 NC[C@H]1O[C@H](O)[C@H](N)C[C@@H]1O -> α-D-6-sulfoquinovopyranose (atypical) 1 1 O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1CS(=O)(O)=O -> α-D-xylofuranosuronic acid (atypical) 1 1 O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@H]1O -> α-homomannojirimycin (atypical) 1 1 OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O -> α-L-2,6-dideoxy-4C-acetyl-lyxo-hexose (atypical) 1 1 CC(=O)[C@@]1(O)[C@H](C)O[C@@H](O)C[C@@H]1O -> β-D-1-amino-1-deoxyribopyranose (atypical) 1 1 C[C@@H]1CO[C@@H](N)[C@H](C)[C@@H]1C -> β-D-1-amino-3-deoxy-erythropentofuranose (atypical) 1 1 N[C@H]1[C@@H](C[C@@H](CO)O1)O -> β-D-1-deoxy-1-phospho(difluoro)methyl-mannopyranose (atypical) 1 1 O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1C(F)(F)P(O)(O)=O -> β-D-1-deoxy-1-phosphomethyl-mannopyranose (atypical) 1 1 O[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1CP(O)(O)=O -> β-D-5-methylgalacturonic acid (atypical) 1 1 O=C(O)[C@](C)1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O -> β-homomannojirimycin (atypical) 1 1 OC[C@H]1N[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O -> β-homonojirimycin (atypical) 1 1 OC[C@H]1N[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O Etg di* ol 40 33 22 1 hh ethylene glycol -> Etg 40 33 oo 1 [CH2](O)[CH2](O) Etg-al di* opn 3 3 12 1 oh glycolaldehyde -> Etg-al 3 3 Ao 1 [CH2](O)[CH]=O Gro tri ol 1673 1308 212 1 h2h glycerol -> ?-Gro 1204 964 ooo 1 [CH2](O)[CH](O)[CH2](O) -> D-Gro 320 277 ooo 1 [CH2](O)[C@@H](O)[CH2](O) -> L-Gro 105 70 ooo 1 [CH2](O)[C@H](O)[CH2](O) -> S-Gro 31 20 ooo 1 [CH2](O)[C@@H](O)[CH2](O) -> R-Gro 13 12 ooo 1 [CH2](O)[C@@H](O)[CH2](O) Gro-al tri opn 31 31 112 1 o2h glyceraldehyde -> ?-Gro-al 28 28 Aoo 1 [CH2](O)[CH](O)[CH]=O -> D-Gro-al 2 2 Aoo 1 [CH2](O)[C@@H](O)[CH]=O -> L-Gro-al 1 1 Aoo 1 [CH2](O)[C@H](O)[CH]=O GroN tri ol 57 52 212 1,2 h2h_2*N 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. -> ?-GroN 51 46 ono 1 [CH2](O)[CH](N)[CH2](O) -> D-GroN 5 5 ono 1 [CH2](O)[C@@H](N)[CH2](O) -> L-GroN 1 1 ono 1 [CH2](O)[C@H](N)[CH2](O) 1,3dgroTet-ol tet ol 0 0 3122 1 m2dh 1,3-dideoxy-glycero-tetritol 1dEry-ol tet ol 25 25 3112 1 m22h 1-deoxyerythritol -> ?-1dEry-ol 15 15 dooo 2 [CH2](O)[C@@H](O)[C@@H](O)[CH3] ; [CH2](O)[C@H](O)[C@H](O)[CH3] -> L-1dEry-ol 5 5 dooo 1 [CH2](O)[C@H](O)[C@H](O)[CH3] -> D-1dEry-ol 5 5 dooo 1 [CH2](O)[C@@H](O)[C@@H](O)[CH3] 1dEry3N-ol tet ol 1 1 3112 1 m22h_3*N 3-amino-1,3-dideoxyerythritol -> D-1dEry3N-ol 1 1 dono 1 [CH2](O)[C@@H](N)[C@@H](O)[CH3] 1dThre-ol tet ol 2 2 3112 1 m12h 1-deoxythreitol -> ?-1dThre-ol 2 2 dooo 2 [CH2](O)[C@@H](O)[C@H](O)[CH3] ; [CH2](O)[C@H](O)[C@@H](O)[CH3] 1dThre3N-ol tet ol 0 0 3112 1 m12h_3*N 3-amino-1,3-dideoxythreitol 3dgroTet tet ald 0 0 1122 1 o2dh 3-deoxy-glycero-tetrose 3dgroTet-ol tet ol 0 0 2122 1 h2dh 3-deoxy-glycero-tetritol 4dEry-ol tet ol 6 6 2113 1 h22m 4-deoxyerythritol (alias for 1-deoxyerythritol ?) -> L-4dEry-ol 5 5 dooo 1 [CH3][C@H](O)[C@H](O)[CH2](O) -> D-4dEry-ol 1 1 dooo 1 [CH3][C@@H](O)[C@@H](O)[CH2](O) 4dThre-ol tet ol 5 5 2113 1 h12m 4-deoxythreitol (alias for 1-deoxytreitol ?) -> L-4dThre-ol 5 5 dooo 1 [CH3][C@H](O)[C@@H](O)[CH2](O) Eru tet ket 0 0 2012 2 hO2h erythrulose Ery tet ald 1 1 1112 1 ?22h erythrose -> ?-?-Ery? 1 1 ?oo? 4 [CH2](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[CH]=O Ery-ol tet ol 189 189 2112 1 h22h erythritol -> D-Ery-ol 125 125 oooo 1 [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) -> ?-Ery-ol 36 36 oooo 2 [CH2](O)[C@@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[CH2](O) -> L-Ery-ol 28 28 oooo 1 [CH2](O)[C@H](O)[C@H](O)[CH2](O) Ery-onic tet opn 18 18 0112 1 A22h erythronic acid -> D-Ery-onic 11 11 aooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O -> L-Ery-onic 4 4 aooo 1 [CH2](O)[C@H](O)[C@H](O)[C](=O)O -> ?-Ery-onic 3 3 aooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C](=O)O ; [CH2](O)[C@H](O)[C@H](O)[C](=O)O EryN tet ald 0 0 1112 1 ?22h_2*N 2-amino-2-deoxyerythrose Tet tet sug 0 0 1alias: tetrose TET tet* sug 1 1 1 QQQQ superclass: tetrose -> TET 1 1 <ANY> 1 Thre tet ald 0 0 1112 1 ?12h threose Thre-aric tet opn 0 0 0110 1 A12A tartaric (threaric) acid Thre-ol tet ol 39 39 2112 1 h12h threitol -> D-Thre-ol 22 22 oooo 1 [CH2](O)[C@@H](O)[C@H](O)[CH2](O) -> ?-Thre-ol 12 12 oooo 2 [CH2](O)[C@@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[CH2](O) -> L-Thre-ol 5 5 oooo 1 [CH2](O)[C@H](O)[C@@H](O)[CH2](O) Thre-onic tet opn 11 11 0112 1 A12h threonic acid -> ?-Thre-onic 5 5 aooo 2 [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) ; [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) -> L-Thre-onic 4 4 aooo 1 [CH2](O)[C@H](O)[C@@H](O)[C](=O)(O) -> D-Thre-onic 2 2 aooo 1 [CH2](O)[C@@H](O)[C@H](O)[C](=O)(O) ThreN tet ald 0 0 1112 1 ?12h_2*N 2-amino-2-deoxythreose 1dAra pen ald 13 13 21112 1 d122h 1-deoxy-arabinose -> a-L-1dArap 9 9 doood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> b-L-1dArap 4 4 doood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 1dRib pen ald 1 1 21112 1 d222h 1-deoxy-ribose -> b-D-1dRibf 1 1 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 1dXyl pen ald 6 6 21112 1 d212h 1-deoxy-xylose -> b-D-1dXylp 6 6 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 2dRib pen ald 2 2 12112 1 ?d22h 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara) -> b-D-2dRibf 2 2 ododo 1 [CH2](O)[C@@H](O1)[C@@H](O)[CH2][C@H](O)1 2dthrPen4N pen ald 5 5 12112 1 ?d12h_4*N 4-amino-2,4-dideoxy-threo-pentose -> a-L-2dthrPenp4N 5 5 odond 1 N[C@H]1[CH2]O[C@@H](O)[CH2][C@@H]1O 3deryPen pen ald 9 9 11212 1 ?2d2h 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl) -> b-D-3deryPenf 9 9 ooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)1 3dgroPen-ulosonic pen ket 1 1 00212 2 A?d2h 3-deoxy-glycero-pent-2-ulosonic acid -> ?-L-3dgroPen?-ulosonic 1 1 a?do? 1 [CH2](O1)[C@H](O)[CH2][C](O)1[C](=O)O 3dthrPen pen ald 7 7 11212 1 ?1d2h 3-deoxy-threo-pentose -> b-D-3dthrPenp 7 7 oodod 1 [CH2](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 Api pen ald 295 282 11022 1 ?26h_3*CO apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose) -> b-D-Apif 268 258 ooodo 1 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 -> ?-?-Apif 13 10 ooodo 2 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[CH](O)1 -> a-L-Apif 6 6 ooodo 1 [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 -> ?-?-Api? 2 2 ?oo?o 2 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[CH](O)1 -> a-D-Apif 2 2 ooodo 1 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@@H](O)1 -> a-L-Api? 2 2 ?oo?o 1 [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@H](O)1 -> b-?-Apif 1 1 ooodo 2 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@]([CH2]O)(O)[C@H](O)[C@@H](O)1 -> b-D-Api? 1 1 ?oo?o 1 [CH2](O1)[C@@]([CH2]O)(O)[C@@H](O)[C@H](O)1 Api-ol pen ol 1 1 21022 1 h26h_3*CO apiol (3-C-(hydroxymethyl)-erythro-tetrol) -> ?-Api-ol 1 1 ooooo 2 [CH2](O)[C@@]([CH2]O)(O)[C@@H](O)[CH2](O) ; [CH2](O)[C@]([CH2]O)(O)[C@H](O)[CH2](O) Ara pen ald 3519 1960 11112 1 ?122h arabinose -> a-L-Arap 1168 1078 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Araf 772 144 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-Araf 704 432 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> b-D-Araf 211 83 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-L-Araf 105 55 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> ?-D-Araf 96 45 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> ?-?-Araf 67 32 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-Araf 45 32 ooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Arap 44 40 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-Arap 44 19 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-D-Arap 43 37 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-Ara? 39 23 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-Ara? 37 24 ?oo?? 2 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Arap 26 21 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-L-Arap 26 16 ooood 1 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> ?-L-Ara? 24 23 ?oo?? 3 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> a-?-Araf 23 12 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-?-Arap 17 17 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Arap 11 11 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Ara? 4 4 ?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O -> b-?-Araf 4 3 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Arap 3 3 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> b-L-Ara? 2 1 ?oo?? 2 [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-D-Ara? 2 2 ?oo?? 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-?-Ara? 1 1 ?oo?? 4 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 Ara-ol pen ol 104 100 21112 1 h122h arabinitol -> D-Ara-ol 78 74 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) -> ?-Ara-ol 20 20 ooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) -> L-Ara-ol 6 6 ooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) Ara-onic pen opn 1 1 01112 1 A122h arabinonic acid -> D-Ara-onic 1 1 aoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](O)=O Ara1N pen ald 1 1 11112 1 ?122h_1*N 1-amino-1-deoxyarabinose -> b-D-Araf1N 1 1 noodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)1 Ara4N pen ald 537 411 11112 1 ?122h_4*N 4-amino-4-deoxyarabinose -> b-L-Arap4N 453 351 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-Arap4N 40 28 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> ?-?-Arap4N 21 15 ooond 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-Arap4N 13 10 ooond 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 -> b-L-Ara?4N 4 3 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Ara?4N 3 3 ?oon? 1 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> ?-?-Ara?4N 1 1 ?oon? 2 [CH2](O1)[C@@H](N)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-Ara?4N 1 1 ?oon? 1 [CH2](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 AraN3N4N pen ald 4 4 11112 1 ?122h_2*N_3*N_4*N 2,3,4-triamino-2,3,4-trideoxyarabinose -> b-L-ArapN3N4N 4 4 onnnd 1 [CH2](O1)[C@H](N)[C@H](N)[C@@H](N)[C@@H](O)1 eryPen-4-ulo pen ald 0 0 11102 1 ?22Uh erythro-pentos-4-ulose (ald function at C1, keto at C4) Lyx pen ald 23 15 11112 1 ?112h lyxose -> a-D-Lyxp 11 10 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-Lyxp 8 5 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> a-L-Lyxp 4 4 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 Lyx-ol pen ol 8 8 21112 1 h112h lyxitol -> D-Lyx-ol 8 8 ooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) Pen pen sug 0 0 1,2alias: pentose PEN pen* sug 0 0 1 QQQQQ superclass: pentose Rib pen ald 416 352 11112 1 ?222h ribose -> b-D-Ribf 290 235 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-Ribf 64 61 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Ribp 44 42 ooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Rib? 5 5 ?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH]=O -> a-?-Ribf 5 5 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> b-?-Ribf 4 4 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> b-?-Ribp 2 1 ooood 2 [CH2](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Ribf 1 1 ooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[CH](O)1 -> ?-D-Ribf 1 1 ooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 Rib-ol pen ol 431 364 21112 1 h222h ribitol -> D-Rib-ol 282 240 ooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) -> ?-Rib-ol 149 127 ooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@H](O)[CH2](O) RibA pen ald 3 3 11110 1 ?222A riburonic acid -> a-D-RibfA 2 2 oooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-RibfA 1 1 oooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 Rul pen ket 0 0 20112 2 h?22h erythro-pent-2-ulose (ribulose) thrPen-4-ulo pen ald 1 1 11102 1 ?12Uh threo-pentos-4-ulose (ald function at C1, keto at C4) -> b-L-thrPenp-4-ulo 1 1 oooxd 1 [CH2](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 Xul pen ket 32 21 20112 2 h?12h threo-pent-2-ulose (xylulose) -> b-D-Xulf 16 11 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O -> a-D-Xulf 5 5 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2]O -> b-L-Xulf 3 2 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O -> ?-L-Xul? 2 2 o?oo? 2 [CH2](O1)[C@H](O)[C@@H](O)[C](O)1[CH2]O ; [CH2](O)[C@H](O)[C@@H](O)[C](=O)[CH2]O -> b-?-Xulf 2 1 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2]O ; [CH2](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2]O -> ?-D-Xulf 2 1 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O -> a-L-Xul? 1 1 o?oo? 1 [CH2](O1)[C@H](O)[C@@H](O)[C@](O)1[CH2]O -> ?-D-Xul? 1 1 o?oo? 2 [CH2](O1)[C@@H](O)[C@H](O)[C](O)1[CH2]O ; [CH2](O)[C@@H](O)[C@H](O)[C](=O)[CH2]O Xyl pen ald 4365 2540 11112 1 ?212h xylose -> b-D-Xylp 3179 2071 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Xylp 656 223 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-?-Xylp 146 115 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-D-Xylp 127 103 ooood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-Xylp 73 38 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-D-Xyl? 52 52 ?oo?? 3 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-D-Xyl? 42 26 ?oo?? 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-?-Xylp 32 19 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> b-?-Xyl? 18 7 ?oo?? 4 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Xyl? 12 9 ?oo?? 6 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O -> a-?-Xylp 9 9 ooood 2 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-D-Xylf 6 6 ooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-L-Xylp 4 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-D-Xylf 3 3 ooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Xyl? 3 1 ?oo?? 2 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-Xylp 2 1 ooood 1 [CH2](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> D-Xyla 1 1 Aoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O Xyl-ol pen ol 8 8 21112 1 h212h xylitol -> D-Xyl-ol 7 7 ooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) -> ?-Xyl-ol 1 1 ooooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) Xyl5S pen ald 3 3 11112 1 ?212h_5*S 5-thio-5-deoxyxylose -> a-D-Xylf5S 3 3 ooodh 1 [CH2](S)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 XylN pen ald 3 3 11112 1 ?212h_2*N 2-amino-2-deoxyxylose -> a-D-XylpN 3 3 onood 1 [CH2](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 XylN-onic pen opn 8 8 01112 1 A212h_2*N 2-amino-2-deoxy-xylonic acid -> L-XylN-onic 8 8 anooo 1 N[C@@H]([C@@H]([C@H]([CH2]O)O)O)[C](O)=O 1,2,6daraHex hex ald 0 0 221113 1 dd122m 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) 1,4dxylHex hex ald 30 30 211212 1 d21d2h 1,4-dideoxy-xylo-hexose -> b-D-1,4dxylHexp 26 26 dooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-1,4dxylHexp 4 4 dooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[CH](O)1 1,5anhGlc-ol hex ol 2 2 211112 h2122h_1-5 1,5-anhydroglucitol (= 1dGlcp in pyranose form) -> D-1,5anhGlc-ol 2 2 xoooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 1,5daraHex-ol hex ol 1 1 311122 m122dh 1,5-dideoxy-arabinohexitol -> L-1,5daraHex-ol 1 1 dooodo 1 [CH2](O)[CH2][C@H](O)[C@H](O)[C@@H](O)[CH3] 1,6anhGlc hex ald 0 0 211112 ?2122h_1-6 1,6-anhydroglucose 1,6anhGlcN hex ald 0 0 211112 ?2122h_1-6_2*N 2-amino-1,6-anhydro-2-deoxyglucose 1,6dGul hex ald 3 3 211113 1 d2212m 1,6-dideoxygulose -> ?-D-1,6dGulp 2 2 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> b-D-1,6dGulp 1 1 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 1dAll hex ald 24 24 211112 1 d2222h 1-deoxy-allose -> b-D-1dAllp 24 24 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 1dAll5NA hex ald 2 2 211110 1 d2222A_5*N 5-amino-1,5-dideoxy-alluronic acid -> b-D-1dAllf5NA 2 2 doodna 1 O[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O 1dAlt-ol hex ol 5 5 311112 m1222h 1-deoxyaltritol -> L-1dAlt-ol 5 5 dooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH3] 1dGal hex ald 6 6 211112 1 d2112h 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle) -> b-D-1dGalp 5 5 dooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-1dGalp 1 1 dooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 1dGlc hex ald 191 182 211112 1 d2122h 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle) -> b-D-1dGlcp 182 173 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> b-D-1dGlc? 4 4 doo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-1dGlcp 2 2 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-1dGlc? 2 2 doo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> ?-D-1dGlcp 1 1 dooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH2]1 1dOli hex ald 29 29 221113 1 dd122m 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) -> b-D-1dOlip 29 29 ddoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 1dRha hex ald 2 2 211113 1 d1122m 1,6-dideoxymannose (1-deoxyrhamnose) -> a-L-1dRhap 2 2 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 2,5anhMan hex ald 31 31 111112 1 A1122h_2-5 2,5-anhydromannose -> D-2,5anhMana 16 16 Axooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O -> ?-D-2,5anhMan? 10 10 ?xo?xo 2 [CH2](O)[C@@H](O1)[C@@H](O2)[C@H](O)[C@H]1[CH](O)2 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O -> ?-?-2,5anhMan? 4 4 ?xo?xo 4 [CH2](O)[C@@H](O1)[C@@H](O2)[C@H](O)[C@H]1[CH](O)2 ; [CH2](O)[C@H](O1)[C@H](O2)[C@@H](O)[C@@H]1[CH](O)2 ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH]=O -> ?-2,5anhMana 1 1 Axooxo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH]=O ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH]=O 2,5anhMan-ol hex ol 28 28 211112 1 h1122h_2-5 2,5-anhydromannitol -> D-2,5anhMan-ol 24 24 oxooxo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) -> ?-2,5anhMan-ol 3 3 oxooxo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H]1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) -> L-2,5anhMan-ol 1 1 oxooxo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H]1[CH2](O) 2,5anhTal hex ald 13 13 111112 1 A1112h_2-5 2,5-anhydrotalose -> D-2,5anhTala 11 11 Axooxo 1 [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O -> ?-2,5anhTala 2 2 Axooxo 2 [CH2](O)[C@@H](O2)[C@H](O)[C@H](O)[C@H]2[CH]=O ; [CH2](O)[C@H](O2)[C@@H](O)[C@@H](O)[C@@H]2[CH]=O 2,5anhTal-ol hex ol 4 4 211112 1 h1112h_2-5 2,5-anhydrotalitol -> D-2,5anhTal-ol 4 4 oxooxo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H]1[CH2](O) 2,6daraHex hex ald 0 0 121113 1 ?d122m 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose 2,6daraHex3N hex ald 0 0 121113 1 ?12d2m_3*N 3-amino-2,3,6-trideoxy-arabino-hexose 2,6daraHex4N hex ald 0 0 121113 1 ?d122m_4*N 4-amino-2,4,6-trideoxy-arabino-hexose 2,6dlyxHex hex ald 51 46 121113 1 ?d112m 2,6-dideoxy-lyxo-hexose (2d-Fuc = 2d6d-Tal), D-form: oliose, 3OMe-derivative = diginose -> b-D-2,6dlyxHexp 29 29 odoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 -> a-L-2,6dlyxHexp 22 17 odoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 2,6dlyxHex3N hex ald 0 0 121113 1 ?11d2m_3*N 3-amino-2,3,6-trideoxy-lyxo-hexose 2,6dxylHex hex ald 0 0 121113 1 ?d212m 2,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido) 2daraHex hex ald 1 1 121112 1 ?d122h 2-deoxy-arabino-hexose (2d-Glc, 2d-Man) -> b-D-2daraHexp 1 1 odoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 2daraHexA hex ald 8 8 121110 1 ?d122A 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid) -> b-D-2daraHexpA 7 7 odooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 -> ?-D-2daraHex?A 1 1 ?do??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[CH2][CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[CH2][CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[CH2][CH]=O 3,6anhGal hex ald 23 13 111112 1 ?2112h_3-6 3,6-anhydro-galactose -> a-L-3,6anhGalp 20 10 ooxodx 1 O[C@H]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O -> b-D-3,6anhGalp 2 2 ooxodx 1 O[C@H]1[C@@H]([C@@H]2[C@H]([C@@H]([CH2]O2)O1)O)O -> ?-L-3,6anhGalp 1 1 ooxodx 1 O[CH]1[C@H]([C@H]2[C@@H]([C@H]([CH2]O2)O1)O)O 3,6dthrHex-4-ulo hex ald 2 2 112013 1 ?1dU2m 3,6-dideoxy-threo-hexos-4-ulose -> a-D-3,6dthrHexp-4-ulo 2 2 oodxdd 1 [CH3][C@@H](O1)[C](=O)[CH2][C@H](O)[C@@H](O)1 3dlyxHex hex ald 1 1 112112 1 ?1d12h 3-deoxy-lyxo-hexose -> a-D-3dlyxHexp 1 1 oododo 1 [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@H](O)[C@@H](O)1 3dthrHex-ulosonic hex ket 1 1 002112 2 A?d12h 3-deoxy-threo-hex-2-ulosonic acid -> b-D-3dthrHex?-ulosonic 1 1 a?do?? 2 [CH2](O1)[C@@H](O)[C@H](O)[CH2][C@](O)1[C](=O)O ; [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@](O)1[C](=O)O 3dxylHex hex ald 2 2 112112 1 ?2d12h 3-deoxy-xylo-hexose -> a-D-3dxylHexp 2 2 oododo 1 [CH2](O)[C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 4,6daraHexN hex ald 0 0 111213 1 ?12d2m_2*N 2-amino-2,4,6-trideoxy-arabino-hexose 4,6dlyxHex hex ald 1 1 111213 1 ?11d2m 4,6-dideoxy-lyxo-hexose -> a-L-4,6dlyxHexp 1 1 oooddd 1 [CH3][C@H](O1)[CH2][C@@H](O)[C@@H](O)[C@H](O)1 4,6dxylHex hex ald 4 4 111213 1 ?21d2m 4,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose) -> b-D-4,6dxylHexp 3 3 oooddd 1 [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 -> a-D-4,6dxylHexp 1 1 oooddd 1 [CH3][C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 4,6dxylHex3N hex ald 5 5 111213 1 ?21d2m_3*N 3-amino-3,4,6-trideoxy-xylo-hexose -> b-D-4,6dxylHexp3N 4 4 oonddd 1 [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[C@H](O)1 -> ?-D-4,6dxylHex?3N 1 1 ?ond?d 1 [CH3][C@@H](O1)[CH2][C@H](N)[C@@H](O)[CH](O)1 4daraHex hex ald 16 10 111212 1 ?12d2h 4-deoxy-arabino-hexose -> b-D-4daraHexp 14 9 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@H](O)1 -> a-D-4daraHexp 2 2 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@@H](O)[C@H](O)[C@@H](O)1 4deryHex4en hex ald 1 1 111102 1 ?22eEh 4-deoxy-erythro-hex-4-enose -> a-L-4deryHexp4en 1 1 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 4deryHex4enA hex ald 12 12 111100 1 ?22eEA 4-deoxy-erythro-hex-4-enuronic acid -> a-L-4deryHexp4enA 7 7 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 -> a-?-4deryHexp4enA 5 5 oooDDa 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](O)[C@H](O)1 4deryHex4enNA hex ald 5 5 111100 1 ?22eEA_2*N 2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid -> a-L-4deryHexp4enNA 3 3 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 -> a-L-4deryHex?4enNA 2 2 ?noD?a 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@H](N)[C@H](O)1 4dlyxHex hex ald 2 2 111212 1 ?11d2h 4-deoxy-lyxo-hexose -> b-D-4dlyxHexp 2 2 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)[C@H](O)1 4dthrHex4en hex ald 4 4 111102 1 ?12eEh 4-deoxy-threo-hex-4-enose -> a-L-4dthrHexp4en 2 2 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 -> b-D-4dthrHexp4en 2 2 oooDDo 1 [CH2](O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 4dthrHex4enA hex ald 91 89 111100 1 ?12eEA 4-deoxy-threo-hex-4-enuronic acid -> b-L-4dthrHexp4enA 44 44 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 -> a-D-4dthrHexp4enA 18 17 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-4dthrHexp4enA 14 13 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@H](O)1 -> b-L-4dthrHex?4enA 11 11 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-4dthrHex?4enA 1 1 ?ooD?a 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](O)[CH](O)1 -> b-D-4dthrHex?4enA 1 1 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 -> b-D-4dthrHexp4enA 1 1 oooDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@H](O)1 -> a-D-4dthrHex?4enA 1 1 ?ooD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](O)[C@@H](O)1 4dthrHex4enNA hex ald 18 18 111100 1 ?12eEA_2*N 2-amino-2,4-dideoxy-threo-hex-4-enuronic acid -> b-L-4dthrHexp4enNA 11 11 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[C@@H](O)1 -> a-D-4dthrHexp4enNA 3 3 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@@H](O)1 -> b-D-4dthrHexp4enNA 2 2 onoDDa 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 -> b-D-4dthrHex?4enNA 1 1 ?noD?a 1 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[C@H](O)1 -> ?-?-4dthrHexp4enNA 1 1 onoDDa 2 [C](=O)(O)/[C](O1)=[CH][C@@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)/[C](O1)=[CH][C@H](O)[C@@H](N)[CH](O)1 4dxylHex hex ald 5 5 111212 1 ?21d2h 4-deoxy-xylo-hexose -> a-D-4dxylHexp 4 4 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-4dxylHexp 1 1 oooddo 1 [CH2](O)[C@@H](O1)[CH2][C@H](O)[C@@H](O)[C@H](O)1 6dAll hex ald 38 38 111113 1 ?2222m 6-deoxyallose -> b-D-6dAllp 33 33 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-6dAllp 5 5 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 6dAll1N hex ald 1 1 111113 1 ?2222m_1*N 1-amino-6-deoxyallose -> b-L-6dAllp1N 1 1 nooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](N)1 6dAllN hex ald 0 0 111113 1 ?2222m_2*N 2-amino-2,6-dideoxyallose 6dAlt hex ald 79 57 111113 1 ?1222m 6-deoxyaltrose -> b-D-6dAltp 32 32 oooodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-L-6dAltf 17 8 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-6dAltp 16 6 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-L-6dAltf 7 6 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-L-6dAltf 2 2 ooodod 1 [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> a-L-6dAltp 2 2 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-L-6dAlt? 1 1 ?oo??d 3 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> ?-L-6dAltp 1 1 oooodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-6dAlt? 1 1 ?oo??d 2 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 6dAltN hex ald 5 5 111113 1 ?1222m_2*N 2-amino-2,6-dideoxyaltrose -> a-L-6dAltpN 4 4 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> b-L-6dAltpN 1 1 onoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 6dAltN4N hex ald 9 9 111113 1 ?1222m_2*N_4*N 2,4-diamino-2,4,6-trideoxyaltrose -> a-D-6dAltpN4N 4 4 onondd 1 [CH3][C@@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 -> b-L-6dAltpN4N 3 3 onondd 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-L-6dAlt?N4N 1 1 ?non?d 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-L-6dAltpN4N 1 1 onondd 1 [CH3][C@H](O1)[C@H](N)[C@H](O)[C@@H](N)[CH](O)1 6daraHex-4-ulo hex ald 2 2 111013 1 ?12U2m 6-deoxy-arabino-hexos-4-ulose -> ?-L-6daraHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-6daraHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 6daraHexN-4-ulo hex ald 2 2 111013 1 ?12U2m_2*N 2-amino-2,6-dideoxy-arabino-hexos-4-ulose -> b-L-6daraHexpN-4-ulo 2 2 onoxdd 1 [CH3][C@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 6dGul hex ald 18 16 111113 1 ?2212m 6-deoxygulose -> b-D-6dGulp 9 8 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-?-6dGulp 3 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> b-D-6dGul? 3 3 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-6dGulp 2 2 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-D-6dGulp 1 1 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 6dGulN hex ald 0 0 111113 1 ?2212m_2*N 2-amino-2,6-dideoxygulose 6dIdo hex ald 0 0 111113 1 ?1212m 6-deoxyidose 6dIdoN hex ald 0 0 111113 1 ?1212m_2*N 2-amino-2,6-dideoxyidose 6dlyxHex-4-ulo hex ald 5 5 111013 1 ?11U2m 6-deoxy-lyxo-hexos-4-ulose -> a-D-6dlyxHexp-4-ulo 3 3 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-L-6dlyxHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> a-L-6dlyxHexp-4-ulo 1 1 oooxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](O)[C@H](O)1 6dlyxHexN-4-ulo hex ald 1 1 111013 1 ?11U2m_2*N 2-amino-2,6-dideoxy-lyxo-hexos-4-ulose -> b-L-6dlyxHexpN-4-ulo 1 1 onoxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@@H](N)[C@@H](O)1 6dribHex-3-ulo hex ald 11 11 110113 1 ?2U22m 6-deoxy-ribo-hexos-3-ulose -> a-D-6dribHexp-3-ulo 6 6 ooxodd 1 [CH3][C@@H](O1)[C@@H](O)[C](=O)[C@@H](O)[C@@H](O)1 -> b-L-6dribHexp-3-ulo 5 5 ooxodd 1 [CH3][C@H](O1)[C@H](O)[C](=O)[C@H](O)[C@@H](O)1 6dTal hex ald 428 331 111113 1 ?1112m 6-deoxytalose -> a-L-6dTalp 318 246 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-D-6dTalp 50 37 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-L-6dTalp 14 12 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-6dTal? 13 13 ?oo??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH]=O -> a-?-6dTalp 10 7 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-L-6dTal? 7 7 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-D-6dTalp 6 5 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-L-6dTalp 4 4 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> b-?-6dTalp 3 1 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-6dTalp 2 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-?-6dTal? 1 1 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 6dTal-ol hex ol 4 4 211113 1 h1112m 6-deoxytalitol -> ?-6dTal-ol 4 4 oooood 2 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@H](O)[CH2](O) ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[CH2](O) 6dTal3N hex ald 0 0 111113 1 ?1112m_3*N 3-amino-3,6-dideoxytalose 6dTalN hex ald 18 18 111113 1 ?1112m_2*N 2-amino-2,6-dideoxytalose (pneumosamine if D) -> a-L-6dTalpN 14 14 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 -> a-L-6dTal?N 2 2 ?no??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@@H](N)[C@H](O)1 -> b-L-6dTalpN 2 2 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 6dxylHex-3-ulo hex ald 2 2 110113 1 ?2U12m 6-deoxy-xylo-hexos-3-ulose -> a-D-6dxylHexp-3-ulo 2 2 ooxodd 1 [CH3][C@@H](O1)[C@H](O)[C](=O)[C@@H](O)[C@@H](O)1 6dxylHex-4-ulo hex ald 4 4 111013 1 ?21U2m 6-deoxy-xylo-hexos-4-ulose -> a-D-6dxylHexp-4-ulo 2 2 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-6dxylHexp-4-ulo 1 1 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[CH](O)1 -> b-D-6dxylHexp-4-ulo 1 1 oooxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](O)[C@H](O)1 6dxylHexN-4-ulo hex ald 32 32 111013 1 ?21U2m_2*N 2-amino-2,6-dideoxy-xylo-hexos-4-ulose -> a-D-6dxylHexpN-4-ulo 16 16 onoxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-6dxylHexpN-4-ulo 14 14 onoxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-D-6dxylHexpN-4-ulo 1 1 onoxdd 1 [CH3][C@@H](O1)[C](=O)[C@H](O)[C@@H](N)[CH](O)1 -> a-L-6dxylHexpN-4-ulo 1 1 onoxdd 1 [CH3][C@H](O1)[C](=O)[C@@H](O)[C@H](N)[C@H](O)1 Abe hex* ald 171 150 112113 1 ?2d12m 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul -> a-Abep 164 143 oododd 1 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 -> a-Abe? 3 3 ?od??d 2 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[CH2][C@@H](O)[C@@H](O)1 -> ?-Abep 3 3 oododd 1 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 -> ?-Abe? 1 1 ?od??d 2 [CH3][C@@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[CH2][C@@H](O)[CH](O)1 AceA hex* ald 9 9 110130 1 ?161m_3*CO/2=O 3C-carboxy-5-deoxy-L-xylofuranose (aceric acid) -> b-AcefA 6 6 ooodda 1 [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[C@@H](O)1 -> ?-AcefA 3 3 ooodda 1 [CH3][C@H](O1)[C@@]([C](=O)O)(O)[C@H](O)[CH](O)1 Aco3N hex* ald 0 0 121113 1 ?d121m_3*N 3-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine) Aculose hex ket 4 4 111013 1 ?eEU2m 2,3,6-trideoxy-glycero-hex-2-enos-4-ulose -> a-L-Aculosep 4 4 oDDxdd 1 [CH3][C@H](O1)[C](=O)/[CH]=[CH][C@H](O)1 All hex ald 17 16 111112 1 ?2222h allose -> b-D-Allp 12 12 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> a-L-Allp 2 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> a-D-Allp 2 2 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> b-?-Allp 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)1 All-ol hex ol 0 0 211112 1 h2222h allitol All1N5NA hex ald 36 36 111110 1 ?2222A_1*N_5*N 1,5-diamino-1,5-deoxy-alluronic acid -> b-D-Allf1N5NA 36 36 noodna 1 N[C@@H]1O[C@H]([C@H](N)[C](=O)O)[C@@H](O)[C@H]1O All3N hex ald 0 0 111112 1 ?2222h_3*N 3-amino-3-deoxyallose All5NA hex ald 0 0 111110 1 ?2222A_5*N 5-amino-5-deoxy-alluronic acid AllA hex ald 0 0 111110 1 ?2222A alluronic acid AllN hex ald 9 7 111112 1 ?2222h_2*N 2-amino-2-deoxyallose -> a-D-AllpN 5 5 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 -> b-D-AllpN 4 2 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 AllN3N hex ald 0 0 111112 1 ?2222h_2*N_3*N 2,3-diamino-2,3-dideoxyallose Alt hex ald 45 45 111112 1 ?1222h altrose -> b-D-Altp 38 38 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-L-Altp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-L-Altf 2 2 ooodoo 1 [CH2](O)[C@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> b-D-Altf 1 1 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> a-L-Altp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Altp 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 Alt-ol hex ol 0 0 211112 1 h1222h altritol AltA hex ald 26 26 111110 1 ?1222A altruronic acid -> b-D-AltpA 20 20 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> a-L-AltpA 6 6 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 AltN hex ald 0 0 111112 1 ?1222h_2*N 2-amino-2-deoxyaltrose AltN3N hex ald 0 0 111112 1 ?1222h_2*N_3*N 2,3-diamino-2,3-dideoxyaltrose AltNA hex ald 26 19 111110 1 ?1222A_2*N 2-amino-2-deoxyaltruronic acid -> a-L-AltpNA 24 17 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> b-L-AltpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-L-AltpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 Ami hex ald 10 9 122113 1 ?dd22m 2,3,6-trideoxy-erythro-hexose (amicetose, default: D) -> a-L-Amip 7 6 oddodd 1 [CH3][C@H](O1)[C@H](O)[CH2][CH2][C@H](O)1 -> b-D-Amip 3 3 oddodd 1 [CH3][C@@H](O1)[C@@H](O)[CH2][CH2][C@H](O)1 araHex-3-ulo hex ald 0 0 110112 1 ?1U22h arabino-hexos-3-ulose Asc hex* ald 16 15 112113 1 ?2d11m 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt -> a-Ascp 10 9 oododd 1 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 -> a-Asc? 3 3 ?od??d 2 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 -> ?-Asc? 1 1 ?od??d 2 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[CH](O)1 -> a-Ascf 1 1 ooddod 1 [CH3][C@H](O)[C@H](O1)[CH2][C@@H](O)[C@H](O)1 -> ?-Ascp 1 1 oododd 1 [CH3][C@H](O1)[C@H](O)[CH2][C@@H](O)[CH](O)1 Boi hex ald 12 12 121113 1 ?d212m 2,6-dideoxy-xylo-hexose (boivinose, 2d6d-Gul = 2d6d-Ido), 3OMe-derivative = sarmentose -> b-D-Boip 9 9 odoodd 1 [CH3][C@@H](O1)[C@H](O)[C@@H](O)[CH2][C@H](O)1 -> a-L-Boip 3 3 odoodd 1 [CH3][C@H](O1)[C@@H](O)[C@H](O)[CH2][C@H](O)1 CineruloseA hex* ket 3 3 122013 1 ?ddU1m 2,3,6-trideoxy-L-glycero-hexos-4-ulose -> ?-CineruloseAp 2 2 oddodd 1 [CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1 -> a-CineruloseAp 1 1 oddodd 1 [CH3][C@H](O1)[C](=O)[CH2][CH2][C@H](O)1 CineruloseB hex* ket 8 8 112013 1 ?2dU1m 3,6-dideoxy-L-threo-hexos-4-ulose -> a-CineruloseBp 6 6 oododd 1 [CH3][C@H](O1)[C](=O)[CH2][C@@H](O)[C@H](O)1 -> ?-CineruloseBp 2 2 oododd 1 [CH3][C@H](O1)[C](=O)[CH2][CH](O)[C@H](O)1 Col hex* ald 150 96 112113 1 ?1d21m 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul -> a-Colp 138 91 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 -> a-Col? 10 10 ?od??d 2 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[CH2][C@H](O)[C@H](O)1 -> ?-Colp 1 1 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[CH](O)1 -> b-Colp 1 1 oododd 1 [CH3][C@H](O1)[C@@H](O)[CH2][C@H](O)[C@@H](O)1 Dau3N hex* ald 3 3 121113 1 ?22d1m_3*N 3-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine) -> a-Daup3N 3 3 odnodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[CH2][C@H](O)1 Dig hex ald 774 353 121113 1 ?d222m 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose -> b-D-Digp 598 298 odoodd 1 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 -> b-?-Digp 77 37 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 -> a-L-Digp 46 32 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 -> a-?-Digp 31 16 odoodd 2 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][C@@H](O)1 ; [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@H](O)1 -> b-L-Digp 15 14 odoodd 1 [CH3][C@H](O1)[C@H](O)[C@H](O)[CH2][C@@H](O)1 -> D-Diga 5 3 Adoood 1 [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O -> ?-D-Dig? 2 2 ?do??d 3 [CH3][C@@H](O1)[C@@H](O)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O1)[C@@H](O)[CH2][CH](O)1 ; [CH3][C@@H](O)[C@@H](O)[C@@H](O)[CH2][CH]=O Dig3N hex ald 0 0 121113 1 ?d222m_3*N 3-amino-2,3,6-trideoxy-ribo-hexose (ristosamine) Dig4N hex ald 5 5 121113 1 ?d222m_4*N 4-amino-2,4,6-trideoxy-ribo-hexose -> b-D-Dig?4N 5 5 ?don?d 1 [CH3][C@@H](O1)[C@@H](N)[C@@H](O)[CH2][C@H](O)1 Fru hex ket 601 387 201112 2 h?122h fructose (arabino-hex-2-ulose) -> b-D-Fruf 551 354 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) -> a-D-Fruf 25 24 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@](O)1[CH2](O) -> b-D-Frup 9 9 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) -> ?-D-Fru? 9 9 o?oo?? 3 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C](=O)[CH2](O) -> ?-D-Fruf 5 5 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C](O)1[CH2](O) -> b-?-Fruf 1 1 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@](O)1[CH2](O) ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@](O)1[CH2](O) -> ?-D-Frup 1 1 oooood 1 [CH2](O1)[C@@H](O)[C@@H](O)[C@H](O)[C](O)1[CH2](O) Fuc hex ald 2576 2024 111113 1 ?2112m 6-deoxygalactose (fucose) -> a-L-Fucp 1616 1191 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-D-Fucp 428 419 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Fucp 157 131 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-?-Fucp 74 59 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-L-Fucp 70 57 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-L-Fucp 53 43 oooodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-?-Fuc? 44 40 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> a-D-Fucf 32 26 ooodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-Fuc? 25 25 ?oo??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O -> a-L-Fuc? 22 18 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-Fucp 19 19 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> ?-?-Fuc? 17 15 ?oo??d 4 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> b-D-Fucf 5 5 ooodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Fuc? 4 4 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> ?-D-Fucp 4 4 oooodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-L-Fuc? 2 2 ?oo??d 2 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-?-Fucp 2 2 oooodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-D-Fuc? 1 1 ?oo??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-?-Fucf 1 1 ooodod 2 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 Fuc-ol hex ol 4 4 211113 1 h2112m 6-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol) -> L-Fuc-ol 3 3 oooood 1 [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) -> D-Fuc-ol 1 1 oooood 1 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) Fuc1N-ol hex ol 2 2 211113 1 h2112m_1*N 1-amino-1,6-dideoxy-D-galactitol -> ?-Fuc1N-ol 2 2 nooood 2 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](N) ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](N) Fuc3N hex ald 210 182 111113 1 ?2112m_3*N 3-amino-3,6-dideoxygalactose -> a-D-Fucp3N 130 105 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 -> b-D-Fucp3N 61 60 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@H](O)1 -> ?-?-Fucp3N 5 4 oonodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[CH](O)1 -> a-?-Fucp3N 5 4 oonodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 -> a-L-Fucp3N 4 4 oonodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@H](O)1 -> ?-D-Fucp3N 2 2 oonodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 -> b-L-Fucp3N 2 2 oonodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](N)[C@H](O)[C@@H](O)1 -> ?-D-Fuc?3N 1 1 ?on??d 3 [CH3][C@@H](O1)[C@H](O)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](N)[C@@H](O)[CH](O)1 ; [CH3][C@@H](O)[C@H](O)[C@H](N)[C@@H](O)[CH]=O Fuc4N hex ald 76 73 111113 1 ?2112m_4*N 4-amino-4,6-dideoxygalactose (thomosamine if D) -> a-D-Fucp4N 62 59 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-L-Fucp4N 5 5 ooondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@H](O)1 -> a-D-Fuc?4N 3 3 ?oon?d 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Fucp4N 3 3 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 -> b-?-Fucp4N 2 2 ooondd 2 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-D-Fucp4N 1 1 ooondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](O)[CH](O)1 FucN hex ald 689 563 111113 1 ?2112m_2*N 2-amino-2,6-dideoxygalactose -> a-L-FucpN 426 360 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> a-D-FucpN 131 127 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-FucpN 92 92 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> b-L-FucpN 10 8 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-L-FucpN 6 6 onoodd 1 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 -> ?-D-Fuc?N 5 5 ?no??d 3 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O -> a-D-Fuc?N 4 4 ?no??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-L-FucfN 4 4 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-D-FucpN 4 4 onoodd 1 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> ?-L-Fuc?N 2 2 ?no??d 3 [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O -> a-L-FucfN 1 1 onodod 1 [CH3][C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 -> b-D-FucfN 1 1 onodod 1 [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> a-?-FucpN 1 1 onoodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-D-Fuc?N 1 1 ?no??d 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH3][C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-?-FucpN 1 1 onoodd 2 [CH3][C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH3][C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 FucN-ol hex ol 14 14 211113 1 h2112m_2*N 2-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively) -> D-FucN-ol 8 8 onoood 1 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) -> L-FucN-ol 5 5 onoood 1 [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O) -> ?-FucN-ol 1 1 onoood 2 [CH3][C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) ; [CH3][C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O) FucN4N hex ald 227 194 111113 1 ?2112m_2*N_4*N 2,4-diamino-2,4,6-trideoxygalactose -> b-D-FucpN4N 112 95 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-FucpN4N 103 97 onondd 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-L-FucpN4N 7 7 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 -> a-L-FucpN4N 3 3 onondd 1 [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 -> a-?-Fuc?N4N 1 1 ?non?d 2 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH3][C@H](O1)[C@@H](N)[C@@H](O)[C@H](N)[C@H](O)1 -> a-D-Fuc?N4N 1 1 ?non?d 1 [CH3][C@@H](O1)[C@H](N)[C@H](O)[C@@H](N)[C@@H](O)1 Fucl hex ket 0 0 201113 2 h?112m 6-deoxy-tagatose (fucolose when L) Gal hex ald 17456 9308 111112 1 ?2112h galactose -> b-D-Galp 8065 5381 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Galp 5670 3790 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Galf 2000 1055 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Galp 452 227 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> a-D-Galf 183 144 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-?-Galp 132 48 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> b-D-Gal? 131 98 ?oo??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Gal? 131 126 ?oo??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-?-Galp 120 77 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-?-Galf 109 53 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-D-Gal? 107 52 ?oo??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> a-?-Galp 95 56 oooodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-Gal? 67 42 ?oo??o 6 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH]=O -> ?-D-Galf 55 42 ooodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> b-?-Gal? 41 21 ?oo??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-?-Gal? 33 10 ?oo??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-Galf 29 18 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> a-L-Galp 18 14 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> a-?-Galf 10 8 ooodoo 2 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-L-Galp 8 5 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 Gal-ol hex ol 100 100 211112 1 h2112h galactitol -> D-Gal-ol 87 87 oooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) -> ?-Gal-ol 13 13 oooooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) Gal1N hex ald 3 3 111112 1 ?2112h_1*N 1-amino-1-deoxygalactose (used for N-glycans) -> b-D-Galp1N 3 3 nooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)1 Gal1S hex ald 1 1 111112 1 ?2112m_1*S 1-thiogalactose (with C-SH bond) -> b-D-Galp1S 1 1 hooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](S)1 Gal3F hex ald 2 2 111112 1 ?2112h_3*F 3-deoxy-3-fluorogalactose -> a-D-Galp3F 2 2 ooxodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](F)[C@@H](O)[C@@H](O)1 Gal3N hex ald 0 0 111112 1 ?2112h_3*N 3-amino-3-deoxygalactose Gal3N4N hex ald 0 0 111112 1 ?2112h_3*N_4*N 3,4-diamino-3,4-dideoxygalactose Gal4N5N-onic hex opn 1 1 011112 1 A2112h_4*N_5*N 4,5-diamino-4,5-dideoxygalactonic acid -> L-Gal4N5N-onic 1 1 aoonno 1 [CH2](O)[C@H](N)[C@@H](N)[C@@H](O)[C@H](O)[C](=O)O GalA hex ald 1997 1240 111110 1 ?2112A galacturonic acid -> a-D-GalpA 1364 1007 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-GalpA 401 356 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-?-GalpA 110 28 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-D-GalpA 75 36 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> ?-?-GalpA 20 16 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-D-Gal?A 9 5 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-?-GalpA 7 5 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Gal?A 5 4 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> ?-D-Gal?A 4 4 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-L-GalpA 2 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 GalA-ol hex ol 1 1 211110 1 h2112A galactitol uronic acid (same as galactonic acid with inverted D -> ?-GalA-ol 1 1 oooooa 2 [C](=O)(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [C](=O)(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[CH2](O) GalN hex ald 3345 2526 111112 1 ?2112h_2*N 2-amino-2-deoxygalactose -> a-D-GalpN 1633 1419 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-GalpN 1492 1284 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-D-GalpN 68 60 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> D-GalaN 57 57 Anoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O -> ?-D-Gal?N 29 29 ?no??o 3 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O -> b-D-GalfN 20 20 onodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> b-?-GalpN 15 15 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> a-D-Gal?N 7 7 ?no??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-?-Gal?N 6 5 ?no??o 6 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH]=O ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O -> a-?-GalpN 6 3 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-D-Gal?N 5 5 ?no??o 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-GalfN 3 3 onodoo 1 [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> L-GalaN 2 2 Anoooo 1 [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH]=O -> ?-?-GalpN 1 1 onoodo 2 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 -> b-?-Gal?N 1 1 ?no??o 4 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 GalN-ol hex ol 12 12 211112 1 h2112h_2*N 2-amino-2-deoxygalactitol -> D-GalN-ol 11 11 onoooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) -> ?-GalN-ol 1 1 onoooo 2 [CH2](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)[CH2](O) ; [CH2](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)[CH2](O) GalN1N hex ald 7 7 111112 1 ?2112h_1*N_2*N 1,2-diamino-1,2-dideoxygalactose (used for N-glycans) -> b-D-GalpN1N 6 6 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](N)1 -> ?-D-GalpN1N 1 1 nnoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](N)1 GalN3N hex ald 0 0 111112 1 ?2112h_2*N_3*N 2,3-diamino-2,3-dideoxygalactose GalN3N4NA hex ald 8 8 111110 1 ?2112A_2*N_3*N_4*N 2,3,4-triamino-2,3,4-trideoxygalacturonic acid -> a-L-GalpN3N4NA 8 8 onnnda 1 [C](=O)(O)[C@H](O1)[C@@H](N)[C@@H](N)[C@H](N)[C@H](O)1 GalN3NA hex ald 38 27 111110 1 ?2112A_2*N_3*N 2,3-diamino-2,3-dideoxygalacturonic acid -> a-L-GalpN3NA 25 18 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1 -> a-D-GalpN3NA 9 6 onnoda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 -> b-L-GalpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 -> b-D-GalpN3NA 1 1 onnoda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@H](O)1 -> a-?-GalpN3NA 1 1 onnoda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](N)[C@H](N)[C@H](O)1 GalNA hex ald 462 344 111110 1 ?2112A_2*N 2-amino-2-deoxygalacturonic acid -> a-D-GalpNA 373 261 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> a-L-GalpNA 70 69 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-D-GalpNA 11 11 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> a-?-GalpNA 2 2 onooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-L-GalpNA 2 2 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-D-GalpNA 2 2 onooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> ?-?-GalpNA 2 2 onooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](N)[CH](O)1 Glc hex ald 34368 17600 111112 1 ?2122h glucose -> b-D-Glcp 23612 13774 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-Glcp 9266 5088 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-Glcp 606 369 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> ?-D-Glc? 236 228 ?oo??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> b-?-Glcp 143 67 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Glc? 111 24 ?oo??o 6 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH]=O -> a-?-Glcp 87 57 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> b-?-Glc? 84 26 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Glcp 70 42 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> a-D-Glc? 58 42 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Glc? 43 43 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-?-Glc? 28 21 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)1 -> b-D-Glcf 11 5 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-L-Glcp 6 6 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> a-D-Glcf 4 3 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Glcp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-L-Glcp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 Glc-aric hex opn 0 0 011110 1 A2122A glucaric acid Glc-ol hex ol 155 154 211112 1 h2122h glucitol -> D-Glc-ol 142 141 oooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) -> ?-Glc-ol 13 13 oooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) Glc-onic hex opn 1 1 011112 1 A2122h gluconic acid -> D-Glc-onic 1 1 aooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C](=O)O Glc1N hex ald 53 53 111112 1 ?2122h_1*N 1-amino-1-deoxyglucose (used for N-glycans) -> b-D-Glcp1N 46 46 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 -> ?-D-Glcp1N 7 7 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](N)1 Glc1N-ol hex ol 2 2 211112 1 h2122h_1*N 1-amino-1-deoxyglucitol -> ?-Glc1N-ol 2 2 nooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH2](N) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](N) Glc1NA hex ald 2 2 111110 1 ?2122A_1*N 1-amino-1-deoxyglucuronic acid (used for N-glycans) -> b-D-Glcp1NA 2 2 noooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](N)1 Glc1S hex ald 67 67 111112 1 ?2122m_1*S 1-thioglucose (with C-SH bond) -> b-D-Glcp1S 59 59 hooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](S)1 -> ?-D-Glcp1S 8 8 hooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](S)1 Glc3N hex ald 6 6 111112 1 ?2122h_3*N 3-amino-3-deoxy-glucose (kanosamine when D) -> a-D-Glcp3N 6 6 oonodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 Glc3N6N hex ald 1 1 111112 1 ?2122h_3*N_6*N 3,6-diamino-3,6-dideoxyglucose -> a-D-Glcp3N6N 1 1 oonodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@@H](O)1 Glc3NA hex ald 17 10 111110 1 ?2122A_3*N 3-amino-3-deoxyglucuronic acid -> b-D-Glcp3NA 17 10 oonoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)1 Glc6N hex ald 4 4 111112 1 ?2122h_6*N 6-amino-6-deoxyglucose -> a-D-Glcp6N 3 3 oooodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Glcp6N 1 1 oooodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 GlcA hex ald 3690 3232 111110 1 ?2122A glucuronic acid -> b-D-GlcpA 2846 2514 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-GlcpA 702 654 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 -> ?-D-GlcpA 72 53 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 -> b-?-GlcpA 24 23 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> b-D-Glc?A 13 13 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 -> a-?-GlcpA 10 10 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 -> ?-?-GlcpA 8 4 ooooda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 -> ?-D-Glc?A 5 5 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[CH]=O -> ?-?-Glc?A 5 3 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 -> b-?-Glc?A 3 3 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)1 -> a-L-GlcpA 2 2 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)1 GlcN hex ald 13365 8227 111112 1 ?2122h_2*N 2-amino-2-deoxyglucose -> b-D-GlcpN 8109 5829 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-GlcpN 4216 3702 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> ?-D-GlcpN 433 392 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> ?-D-Glc?N 342 340 ?no??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O -> b-D-Glc?N 76 69 ?no??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-Glc?N 54 54 ?no??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-?-GlcpN 41 25 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> b-?-Glc?N 27 20 ?no??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-?-GlcpN 20 18 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 -> a-?-GlcpN 20 20 onoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> ?-?-Glc?N 15 15 ?no??o 6 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[CH]=O -> a-?-Glc?N 10 10 ?no??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](O)1 -> a-L-GlcpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@H](O)1 -> b-L-GlcpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 GlcN-ol hex ol 208 208 211112 1 h2122h_2*N 2-amino-2-deoxyglucitol -> D-GlcN-ol 206 206 onoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) -> ?-GlcN-ol 2 2 onoooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[CH2](O) GlcN-onic hex opn 29 29 011112 1 A2122h_2*N 2-amino-2-deoxygluconic acid -> ?-GlcN-onic 24 24 anoooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](N)[C](=O)O -> D-GlcN-onic 5 5 anoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C](=O)O GlcN1N hex ald 211 211 111112 1 ?2122h_1*N_2*N 1,2-diamino-1,2-dideoxyglucose (used for N-glycans) -> b-D-GlcpN1N 169 169 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 -> ?-D-GlcpN1N 13 13 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 -> ?-D-Glc?N1N 12 12 nno??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](N)1 -> b-D-Glc?N1N 6 6 nno??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](N)1 -> ?-?-Glc?N1N 5 5 nno??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](N)1 -> b-?-Glc?N1N 4 4 nno??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](N)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[C@@H](N)1 -> a-D-GlcpN1N 1 1 nnoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](N)1 -> ?-?-GlcpN1N 1 1 nnoodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](N)1 GlcN1N-ol hex ol 2 2 211112 1 h2122h_1*N_2*N 1,2-diamino-1,2-dideoxyglucitol -> D-GlcN1N-ol 2 2 nnoooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH2](N) GlcN3N hex ald 186 111 111112 1 ?2122h_2*N_3*N 2,3-diamino-2,3-dideoxyglucose -> b-D-GlcpN3N 102 98 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 -> a-D-GlcpN3N 79 79 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 -> ?-D-GlcpN3N 4 3 onnodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 -> ?-D-Glc?N3N 1 1 ?nn??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](N)[C@@H](N)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](N)[C@@H](N)[CH]=O GlcN3NA hex ald 187 156 111110 1 ?2122A_2*N_3*N 2,3-diamino-2,3-dideoxyglucuronic acid -> b-D-GlcpN3NA 170 144 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 -> a-D-GlcpN3NA 9 9 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@@H](O)1 -> ?-D-GlcpN3NA 5 5 onnoda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[CH](O)1 -> b-L-GlcpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 -> b-?-GlcpN3NA 1 1 onnoda 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](N)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](N)[C@H](N)[C@@H](O)1 GlcN4NA hex ald 2 2 111110 1 ?2122A_2*N_4*N 2,4-diamino-2,4-dideoxyglucuronic acid -> b-?-GlcpN4NA 1 1 ononda 2 [C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@H](O1)[C@H](N)[C@@H](O)[C@H](N)[C@@H](O)1 -> b-D-GlcpN4NA 1 1 ononda 1 [C](=O)(O)[C@@H](O1)[C@@H](N)[C@H](O)[C@@H](N)[C@H](O)1 GlcN6N hex ald 19 16 111112 1 ?2122h_2*N_6*N 2,6-diamino-2,6-dideoxyglucose -> a-D-GlcpN6N 19 16 onoodn 1 [CH2](N)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 GlcNA hex ald 78 70 111110 1 ?2122A_2*N 2-amino-2-deoxyglucuronic acid -> b-D-GlcpNA 40 32 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 -> a-D-GlcpNA 32 32 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 -> a-D-Glc?NA 1 1 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](O)1 -> b-D-Glc?NA 1 1 ?no??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[C@H](O)1 -> ?-D-GlcpNA 1 1 onooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 -> b-L-GlcpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[C@@H](O)1 -> ?-D-Glc?NA 1 1 ?no??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)[CH]=O -> ?-?-Glc?NA 1 1 ?no??a 4 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@H](N)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@@H](N)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@H](O1)[C@@H](O)[C@H](N)[CH](O)1 Gul hex ald 9 9 111112 1 ?2212h gulose -> a-L-Gulp 5 5 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-D-Gulp 2 2 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-D-Gulp 1 1 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> b-L-Gulp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 Gul-ol hex ol 0 0 211112 1 h2212h gulitol Gul4N5N-onic hex opn 3 3 011112 1 A2212h_4*N_5*N 4,5-diamino-4,5-dideoxygulonic acid -> L-Gul4N5N-onic 3 3 aoonno 1 [CH2](O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O Gul4N5NA-onic hex opn 1 1 011110 1 A2212A_4*N_5*N 4,5-diamino-4,5-dideoxygularic acid -> L-Gul4N5NA-onic 1 1 aoonna 1 [C](=O)(O)[C@H](N)[C@@H](N)[C@H](O)[C@H](O)[C](=O)O GulA hex ald 44 30 111110 1 ?2212A guluronic acid -> a-L-GulpA 34 25 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-L-Gul?A 6 6 ?oo??a 3 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> a-L-Gul?A 3 2 ?oo??a 2 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> b-L-GulpA 1 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 GulN hex ald 3 3 111112 1 ?2212h_2*N 2-amino-2-deoxygulose -> a-L-GulpN 1 1 onoodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 -> a-D-GulpN 1 1 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@@H](O)1 -> b-D-GulpN 1 1 onoodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@@H](N)[C@H](O)1 GulN3N hex ald 0 0 111112 1 ?2212h_2*N_3*N 2,3-diamino-2,3-dideoxygulose GulN3NA hex ald 39 38 111110 1 ?2212A_2*N_3*N 2,3-diamino-2,3-dideoxyguluronic acid -> a-L-GulpN3NA 35 34 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[C@H](O)1 -> ?-L-GulpN3NA 2 2 onnoda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](N)[C@H](N)[CH](O)1 -> b-D-GulpN3NA 2 2 onnoda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](N)[C@@H](N)[C@H](O)1 GulNA hex ald 45 40 111110 1 ?2212A_2*N 2-amino-2-deoxyguluronic acid -> a-L-GulpNA 44 40 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 -> b-L-GulpNA 1 1 onooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@@H](O)1 Ham hex ald 5 5 101122 1 ?262h_2*CO 2-C-(hydroxymethyl)ribose (hamamelose) -> a-?-Hamf 2 2 ooodoo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@]([CH2]O)(O)[C@H](O)1 -> b-?-Hamf 2 2 ooodoo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@]([CH2]O)(O)[C@@H](O)1 -> ?-D-Hamf 1 1 ooodoo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@@]([CH2]O)(O)[CH](O)1 HEX hex* sug 23 9 1 QQQQQQ superclass: hexose -> HEX 23 9 <ANY> 1 Hex hex sug 26 15 1,2alias: hexose -> ?-?-Hexp 16 8 ?????? 1 -> a-D-Hexp 3 2 ?????? 1 -> ?-D-Hex 3 1 ?????? 1 -> a-?-Hexp 2 2 ?????? 1 -> ?-?-Hex 2 2 ?????? 1 Ido hex ald 1 1 111112 1 ?1212h idose -> a-D-Idop 1 1 oooodo 1 [CH2](O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 Ido-ol hex ol 1 1 211112 1 h1212h iditol -> D-Ido-ol 1 1 oooooo 1 [CH2](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[CH2](O) IdoA hex ald 24 24 111110 1 ?1212A iduronic acid -> a-L-IdopA 19 19 ooooda 1 [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> ?-?-Ido?A 2 2 ?oo??a 4 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@H](O1)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O)[C@@H](O1)[C@H](O)[C@@H](O)[CH](O)1 -> a-?-IdopA 1 1 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1 -> a-D-IdopA 1 1 ooooda 1 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)1 -> ?-?-IdopA 1 1 ooooda 2 [C](=O)(O)[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[CH](O)1 IdoN hex ald 2 2 111112 1 ?1212h_2*N 2-amino-2-deoxyidose -> b-L-IdopN 2 2 onoodo 1 [CH2](O)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 IdoN3N hex ald 0 0 111112 1 ?1212h_2*N_3*N 2,3-diamino-2,3-dideoxyidose IdoN6N hex ald 6 6 111112 1 ?1212h_2*N_6*N 2,6-diamino-2,6-dideoxyidose -> b-L-IdopN6N 6 6 onoodn 1 [CH2](N)[C@H](O1)[C@@H](O)[C@H](O)[C@@H](N)[C@@H](O)1 Kerriose hex* ket 1 1 120113 1 ?dU22m 2,6-dideoxy-D-erythro-hexos-3-ulose -> b-Kerriosep 1 1 odxodd 1 [CH3][C@@H](O1)[C@@H](O)[C](=O)[CH2][C@@H](O)1 Lyx3CHm hex ald 1 1 110122 1 ?152h_3*CO 3-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose) -> ?-L-Lyx?3CHm 1 1 ?oo??o 3 [CH2](O1)[C@H](O)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@@]([CH2]O)(O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@@]([CH2]O)(O)[C@@H](O)[CH]=O LyxN2CMe-onic hex opn 0 0 001123 1 A512h_2*N_2*C 2-amino-2-deoxy-2-C-methyllyxonic acid Man hex ald 24229 6215 111112 1 ?1122h mannose -> a-D-Manp 18322 4545 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-Manp 3817 2533 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> a-?-Manp 723 232 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Manp 483 283 oooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> a-?-Man? 238 54 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-D-Man? 175 175 ?oo??o 3 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> b-?-Manp 138 112 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> a-D-Man? 127 83 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> ?-?-Manp 47 39 oooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-L-Manp 43 36 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 -> ?-?-Man? 32 17 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 -> b-?-Man? 29 19 ?oo??o 4 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 -> b-D-Man? 19 19 ?oo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> a-L-Man? 15 3 ?oo??o 2 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-D-Manf 10 6 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> a-D-Manf 4 4 ooodoo 1 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 -> b-L-Manp 2 2 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)1 -> ?-L-Man? 2 2 ?oo??o 3 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[CH](O)1 ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH]=O -> ?-L-Manp 1 1 oooodo 1 [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 -> a-?-Manf 1 1 ooodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@H](O)1 -> b-?-Manf 1 1 ooodoo 2 [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 ; [CH2](O)[C@H](O)[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)1 Man-ol hex ol 171 165 211112 1 h1122h mannitol -> D-Man-ol 140 136 oooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) -> ?-Man-ol 29 27 oooooo 2 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH2](O) ; [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) -> L-Man-ol 2 2 oooooo 1 [CH2](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[CH2](O) Man-onic hex opn 16 16 011112 1 A1122h mannonic acid -> D-Man-onic 16 16 aooooo 1 [CH2](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C](=O)O Man1N hex ald 34 34 111112 1 ?1122h_1*N 1-amino-1-deoxymannose -> a-D-Manp1N 15 15 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)1 -> ?-D-Manp1N 12 12 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](N)1 -> b-?-Manp1N 3 3 nooodo 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 ; [CH2](O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](N)1 -> b-D-Manp1N 3 3 nooodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 -> b-D-Man?1N 1 1 noo??o 2 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](N)1 ; [CH2](O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](N)1 Man3N hex ald 2 2 111112 1 ?1122h_3*N 3-amino-3-deoxymannose -> a-D-Manp3N 2 2 oonodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](N)[C@H](O)[C@@H](O)1 Man4N hex ald 6 4 111112 1 ?1122h_4*N 4-amino-4-deoxymannose -> a-D-Manp4N 6 4 ooondo 1 [CH2](O)[C@@H](O1)[C@@H](N)[C@H](O)[C@H](O)[C@@H](O)1 ManA hex ald 74 38 111110 1 ?1122A mannuronic acid -> b-D-ManpA 66 33 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 -> ?-D-ManpA 4 2 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 -> ?-D-Man?A 1 1 ?oo??a 3 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[CH](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[CH]=O -> a-D-ManpA 1 1 ooooda 1 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)1 -> b-D-Man?A 1 1 ?oo??a 2 [C](=O)(O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)1 ; [C](=O)(O)[C@@H](O)[C@@H](O1)[C@H](O)[C@H](O)[C@H](O)1 -> ?-L-ManpA 1 1 ooooda 1 [C](=O)(O)[C@H](O1)[C@H](O)[C@@H](O)[C@@H](O)[CH](O)1 ManN hex ald 388 303 111112 1 ?1122h_2*N 2-amino-2-deoxymannose -> b-D-ManpN 264 209 onoodo 1 [CH2](O)[C@@H](O1)[C@@H](O)[C@H](O)[C@H](N)[C@H](O)1 -> a-D-ManpN 82 74 onoodo 1 [CH2](O)[C@@H](O1)[C