; CSDB residue list, ver. 9.32 ; LINE FORMAT: ; abbreviation \ type1 \ type2 \ properties \ protonation \ wurcs \ explanation [\ enanthiomer] ; underscore(_) in abbreviation separates the basic abbreviation and postfix qualifiers (A,N,3N etc.) ; Ring size variantions are not listed ; but in structure code you should specify the ring form instead of underscore (_). ; possible ringforms are: ; ? = cycle size is unknown or does not exist ; f = furanose ; p = pyranose ; a = open chain ; type1 is a general residue class: ; 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 type 1 means that residue can have NO different absolute configurations (Ac, Kdo, etc.) ; type2 is a sub-class of the residue: ; ald = cyclic aldose ; ket = cyclic ketose with keto-function at C2 ; 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 ; properties are empty (unknown carbon skeleton size) or ; A-B-C, where A is properties for linear form, B is for pyranose form, C is for furanose form ; those having no open\pyranose\furanose forms look like -B-C or A-- or A-B- or A--C etc. ; each property descriptor is a letter code, each letter corresponding to a carbon position, as numbered in the structural formula ; letter codes are: ; o = >CH-OH (hydroxy) ; n = >CH-NH- (amino) ; a = -COOH or -C(NH)OH (acidic carbon with -OH) or -XOnOH, e.g. phosphate (acid) ; h = >CH-XH (bearing hydrogenated heteroatom, e.g. S) ; A = -CHO or -C(OH)2 (carbon able to form hemiacetal) ; d = -CH2- or >CH- or >C< (deoxy) ; D = -CH= or >C= (deoxy sp2) or tertiary sp-C ; O = -C(OH)= (hydroxy sp2) ; N = -C(NHR)= (amino sp2) or -CONH2 (amide) ; H = -CH(XH)= (sp2 bearing hydrogenated heteroatom, e.g. S) ; x = other carbon (>C=O, etc.), including >C-OMe ; . = non-carbon atom (sometimes present to compatibilize atom order with historical numbering) ; ? = any OR yet unclear ; protonation is empty (unknown carbon skeleton size) or ; a digit code reflecting how many protons are attached to a carbon at certain position, as numbered in the structural formula (allowed values: 0,1,2,3,?) ; -OH and -NH2 protons are not counted ; example for Abequose: 112113 ; after the protonation pattern default outgoing positions can be listed (comma-separated) in curly brackets, e.g. {1,2}. No curly brackets is the same as {1}. Empty curly brackets {} mean that a residue can not form an outgoing bond (is always at reducing end). ; stereocode, as written in WURCS 2.0 SkeletonCode for a residue in D (or R) configuration. ; The question marks at anomeric position in WURCS become o(ald)\O(ket) for open form, 'a' for cyclic forms, or u(ald)\U(ket) for unknown form. ; To insert anomeric (-1a, -2x, etc.) and ringsize (_1-5, _2-6, etc.) information, do it before first underscore. ; To invert absolute configuration swap 1 and 2 in stereocode. To unrestrict absolute configuration use x instead of 1 or 2. ; If stereocode starts with *, it is WURCS MAP code of a modification linked via first of the default_out positions. If a modification can be substituted itself, and there are at least two non-equivalent positions (stars), add subst position (in CSDB notation) after each star ; ~ = yet unclear, needs revision ; explanation is a text (IUPAC, trivial etc.) description of a residue ; a part of explanaton before the first occurence of '; ' or ' (' is used as a name for NON-carbohydrate residues in GlycoCT codes ; enanthiomer (optional) is a name (absolute conf.+abbreviation) of the residue that can be obtained by inversion of all chiral atoms in the residue, ; e.g. L2,3,6deryHex_ or XAbe_ ; enanthiomer is provided only for *-marked (type1) residues that are optically active. ; for non-*-marked residues, inversion changes the absolute configuration property rather than a residue name ; for optically inactive *-marked residues and superclasses, inversion has no sense. ; note that a specified enanthiomer may not be present as a residue in this file ;SUPERCLASSES SUG_ \ * \ sug \ \ \ \ superclass: any monosaccharide Subst_ \ * \ \ \ \ @Subst \ alias: another substituent Subst1_ \ * \ \ \ \ @Subst1 \ alias: another substituent Subst2_ \ * \ \ \ \ @Subst2 \ alias: another substituent Subst3_ \ * \ \ \ \ @Subst3 \ alias: another substituent Subst4_ \ * \ \ \ \ @Subst4 \ alias: another substituent Subst5_ \ * \ \ \ \ @Subst5 \ alias: another substituent TET_ \ tet* \ sug \ \ \ QQQQ \ superclass: tetrose PEN_ \ pen* \ sug \ \ \ QQQQQ \ superclass: pentose HEX_ \ hex* \ sug \ \ \ QQQQQQ \ superclass: hexose HEP_ \ hep* \ sug \ \ \ QQQQQQQ \ superclass: heptose DDHEP_ \ hep* \ sug \ \ \ QQQQ22Q \ superclass: DD-heptose LDHEP_ \ hep* \ sug \ \ \ QQQQ21Q \ superclass: LD-heptose OCT_ \ oct* \ sug \ \ \ QQQQQQQQ \ superclass: octose NON_ \ non* \ sug \ \ \ QQQQQQQQQ \ superclass: nonose DEC_ \ dec* \ sug \ \ \ QQQQQQQQQQ \ superclass: decose LIP_ \ nsu* \ lip \ \ \ A \ superclass: lipid residue CER_ \ nsu* \ lip \ \ \ @CERAMIDE \ superclass: ceramide (N-acylated sphyngoid) SPH_ \ nsu* \ lip \ \ \ @SPHINGOID \ superclass: sphyngoid PEP_ \ nsu* \ pep \ \ \ AC_2*N \ superclass: aminoacid ALK_ \ mva* \ alk \ \ \ @ALKYL \ superclass: alcohol residue (alkyl) ANY_ \ * \ \ \ \ \ superclass: any residue MVA_ \ mva* \ \ \ \ \ superclass: any monovalent residue INO_ \ nsu* \ \ \ \ QQQQQQ \ superclass: any inositol ;SUPERCLASSES for which anomeric and absolute configurations and ringsize can be specified Sug_ \ \ sug \ \ {1,2} \ \ alias: any monosaccharide Tet_ \ tet \ sug \ ????--???? \ {1} \ \ alias: tetrose Pen_ \ pen \ sug \ ?????-?????-????? \ {1,2} \ \ alias: pentose Hex_ \ hex \ sug \ ??????-??????-?????? \ {1,2} \ \ alias: hexose Hep_ \ hep \ sug \ ???????-???????-??????? \ {1,2} \ \ alias: heptose DDHep_ \ hep* \ sug \ ???????-???????-??????? \ {1,2} \ \ alias: DD-heptose \ LLHep_ LDHep_ \ hep* \ sug \ ???????-???????-??????? \ {1,2} \ \ alias: LD-heptose \ DLHep_ Oct_ \ oct \ sug \ ????????-????????-???????? \ {1,2} \ \ alias: octose Non_ \ non \ sug \ ?????????-?????????-????????? \ {1,2} \ \ alias: nonose ;CERTAIN RESIDUES Xyl_ \ pen \ ald \ Aoooo-ooood-ooodo \ 11112 \ ?212h \ xylose Xyl_N \ pen \ ald \ Anooo-onood-onodo \ 11112 \ ?212h_2*N \ 2-amino-2-deoxyxylose Xyl_5S \ pen \ ald \ Aoooh--ooodh \ 11112 \ ?212h_5*S \ 5-thio-5-deoxyxylose 1dXyl_ \ pen \ ald \ -ooood-ooodo \ 21112 \ d212h \ 1-deoxy-xylose Rib_ \ pen \ ald \ Aoooo-ooood-ooodo \ 11112 \ ?222h \ ribose Rib_A \ pen \ ald \ Aoooa--oooda \ 11110 \ ?222A \ riburonic acid 1dRib_ \ pen \ ald \ -ooood-ooodo \ 21112 \ d222h \ 1-deoxy-ribose Ara_ \ pen \ ald \ Aoooo-ooood-ooodo \ 11112 \ ?122h \ arabinose Ara_4N \ pen \ ald \ Aoono-ooond- \ 11112 \ ?122h_4*N \ 4-amino-4-deoxyarabinose Ara_1N \ pen \ ald \ -noood-noodo \ 11112 \ ?122h_1*N \ 1-amino-1-deoxyarabinose 1dAra_ \ pen \ ald \ -doood-doodo \ 21112 \ d122h \ 1-deoxy-arabinose Lyx_ \ pen \ ald \ Aoooo-ooood-ooodo \ 11112 \ ?112h \ lyxose 3dthrPen_ \ pen \ ald \ Aodoo-oodod-ooddo \ 11212 \ ?1d2h \ 3-deoxy-threo-pentose 3deryPen_ \ pen \ ald \ Aodoo-oodod-ooddo \ 11212 \ ?2d2h \ 3-deoxy-erytro-pentose (3d-Rib = 3d-Xyl) thrPen_-4-ulo \ pen \ ald \ Aooxo-oooxd- \ 11102 {1} \ ?12Oh \ threo-pentos-4-ulose (ald function at C1, keto at C4) eryPen_-4-ulo \ pen \ ald \ Aooxo-oooxd- \ 11102 {1} \ ?22Oh \ erythro-pentos-4-ulose (ald function at C1, keto at C4) 2dthrPen_4N \ pen \ ald \ Adono-odond- \ 12112 \ ?d12h_4*N \ 4-amino-2,4-dideoxy-threo-pentose ;2deryPen \ pen \ ald \ Adooo-odood-ododo \ 12112 \ ?d22h \ 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara) 2dRib_ \ pen \ ald \ Adooo-odood-ododo \ 12112 \ ?d22h \ 2-deoxy-erytro-pentose (2d-Rib = 2d-Ara); alias for 2deryPen Rul_ \ pen \ ket \ oxooo--ooood \ 20112 {2} \ h?22h \ erythro-pent-2-ulose (ribulose) Xul_ \ pen \ ket \ oxooo--ooood \ 20112 {2} \ h?12h \ threo-pent-2-ulose (xylulose) 3dgroPen_-ulosonic \ pen \ ket \ axdoo--aodod \ 00212 {2} \ A?d2h \ 3-deoxy-glycero-pent-2-ulosonic acid 2daraHex_ \ hex \ ald \ Adoooo-odoodo-ododoo \ 121112 \ ?d122h \ 2-deoxy-arabino-hexose (2d-Glc, 2d-Man) 2daraHex_A \ hex \ ald \ Adoooa-odooda-ododoa \ 121110 \ ?d122A \ 2-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid) 3dlyxHex_ \ hex \ ald \ Aodooo-oododo-ooddoo \ 112112 \ ?1d12h \ 3-deoxy-lyxo-hexose 3dxylHex_ \ hex \ ald \ Aodooo-oododo-ooddoo \ 112112 \ ?2d12h \ 3-deoxy-xylo-hexose 4dxylHex_ \ hex \ ald \ Aoodoo-oooddo- \ 111212 \ ?21d2h \ 4-deoxy-xylo-hexose 1,4dxylHex_ \ hex \ ald \ -dooddo- \ 211212 \ d21d2h \ 1,4-dideoxy-xylo-hexose 4dlyxHex_ \ hex \ ald \ Aoodoo-oooddo- \ 111212 \ ?11d2h \ 4-deoxy-lyxo-hexose 4daraHex_ \ hex \ ald \ Aoodoo-oooddo- \ 111212 \ ?12d2h \ 4-deoxy-arabino-hexose 4dthrHex_4en \ hex \ ald \ AooDOo-oooDDo- \ 111102 \ ?12eEh \ 4-deoxy-threo-hex-4-enose 4deryHex_4en \ hex \ ald \ AooDOo-oooDDo- \ 111102 \ ?22eEh \ 4-deoxy-erythro-hex-4-enose 4dthrHex_4enA \ hex \ ald \ AooDOa-oooDDa- \ 111100 \ ?12eEA \ 4-deoxy-threo-hex-4-enuronic acid 4deryHex_4enA \ hex \ ald \ AooDOa-oooDDa- \ 111100 \ ?22eEA \ 4-deoxy-erythro-hex-4-enuronic acid 4dthrHex_4enNA \ hex \ ald \ AnoDOa-onoDDa- \ 111100 \ ?12eEA_2*N \ 2-amino-2,4-dideoxy-threo-hex-4-enuronic acid 4deryHex_4enNA \ hex \ ald \ AnoDOa-onoDDa- \ 111100 \ ?22eEA_2*N \ 2-amino-2,4-dideoxy-erythro-hex-4-enuronic acid Ami_ \ hex \ ald \ Addood-oddodd-odddod \ 122113 \ ?dd22m \ 2,3,6-trideoxy-erythro-hexose (amicetose, default: D) Rho_ \ hex* \ ald \ Addood-oddodd-odddod \ 122113 \ ?dd21m \ 2,3,6-trideoxy-L-threo-hexose (rhodinose) \ D2,3,6dthrHex_ PurC_ \ hex* \ ald \ Anddon-ondddn- \ 112212 \ ?2dd2h_2*N_6*N \ 2,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose (purpurosamine C) \ L3,4deryHex_N6N ;1,5daraHex_ \ hex \ ket \ dxoooo-dooodd- \ 301122 {2} \ m?122h \ 1,5-dideoxy-arabino-hexose Oli_ \ hex \ ald \ Adoood-odoodd-ododod \ 121113 \ ?d122m \ 2,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose 1dOli_ \ hex \ ald \ -ddoodd-ddodod \ 221113 \ dd122m \ 1,2,6-trideoxy-arabino-hexose (olivose in C-glycoside) Dig_ \ hex \ ald \ Adoood-odoodd-ododod \ 121113 \ ?d222m \ 2,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose 2,6dlyxHex_ \ hex \ ald \ Adoood-odoodd-ododod \ 121113 \ ?d112m \ 2,6-dideoxy-lyxo-hexose (2d-Fuc = 2d6d-Tal), D-form: oliose, 3OMe-derivative = diginose Boi_ \ hex \ ald \ Adoood-odoodd-ododod \ 121113 \ ?d212m \ 2,6-dideoxy-xylo-hexose (boivinose, 2d6d-Gul = 2d6d-Ido), 3OMe-derivative = sarmentose Abe_ \ hex* \ ald \ Aodood-oododd-ooddod \ 112113 \ ?2d12m \ 3,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul \ XCol_ Col_ \ hex* \ ald \ Aodood-oododd-ooddod \ 112113 \ ?1d21m \ 3,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul \ XAbe_ Par_ \ hex* \ ald \ Aodood-oododd-ooddod \ 112113 \ ?2d22m \ 3,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll \ L3,6dribHex_ Tyv_ \ hex* \ ald \ Aodood-oododd-ooddod \ 112113 \ ?1d22m \ 3,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt \ XAsc_ Asc_ \ hex* \ ald \ Aodood-oododd-ooddod \ 112113 \ ?2d11m \ 3,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt \ XTyv_ 4,6dlyxHex_ \ hex \ ald \ Aoodod-oooddd- \ 111213 \ ?11d2m \ 4,6-dideoxy-lyxo-hexose 4,6dxylHex_ \ hex \ ald \ Aoodod-oooddd- \ 111213 \ ?21d2m \ 4,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose) 4,6daraHex_N \ hex \ ald \ Anodod-onoddd- \ 111213 \ ?12d2m_2*N \ 2-amino-2,4,6-trideoxy-arabino-hexose 4,6dxylHex_3N \ hex \ ald \ Aondod-oonddd- \ 111213 \ ?21d2m_3*N \ 3-amino-3,4,6-trideoxy-xylo-hexose ;2,6dlyxHex_3N \ hex \ ald \ Adnood-odnodd-odndod \ 121113 \ ?11d2m_3*N \ 3-amino-2,3,6-trideoxy-lyxo-hexose (daunosamine when L) Dau_3N \ hex* \ ald \ Adnood-odnodd-odndod \ 121113 \ ?22d1m_3*N \ 3-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine) \ D2,6dlyxHex_3N Oli_4N \ hex \ ald \ Adonod-odondd- \ 121113 \ ?d122m_4*N \ 4-amino-2,4,6-trideoxy-arabino-hexose Oli_3N \ hex \ ald \ Adnood-odnodd-odndod \ 121113 \ ?d121m_3*N \ 3-amino-2,3,6-trideoxy-arabino-hexose (3-amino-olivose, acosamine when L) Tyv_4N \ hex* \ ald \ Aodnod-oodndd- \ 112113 \ ?1d22m_4*N \ 4-amino-3,4,6-trideoxy-D-arabino-hexose \ XAsc_4N Glc_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?2122h \ glucose Glc_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?2122h_2*N \ 2-amino-2-deoxyglucose Glc_1N \ hex \ ald \ -nooodo-noodoo \ 111112 \ ?2122h_1*N \ 1-amino-1-deoxyglucose (used for N-glycans) Glc_1NA \ hex \ ald \ -noooda-noodoa \ 111110 \ ?2122A_1*N \ 1-amino-1-deoxyglucuronic acid (used for N-glycans) Glc_N1N \ hex \ ald \ -nnoodo-nnodoo \ 111112 \ ?2122h_1*N_2*N \ 1,2-diamino-1,2-dideoxyglucose (used for N-glycans) Glc_3N \ hex \ ald \ Aonooo-oonodo-oondoo \ 111112 \ ?2122h_3*N \ 3-amino-3-deoxy-glucose (kanosamine when D) Glc_6N \ hex \ ald \ Aoooon-oooodn-ooodon \ 111112 \ ?2122h_6*N \ 6-amino-6-deoxyglucose 1dGlc_ \ hex \ ald \ -dooodo-doodoo \ 211112 \ d2122h \ 1-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle) Glc_1S \ hex \ ald \ -hooodo-hoodoo \ 111112 \ ?2122m_1*S \ 1-thioglucose (with C-SH bond) Des_ \ oct* \ ald \ Aondoddd-oonddddd- \ 11121333 \ ?21d2m_3*NC/2C \ 3-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine) \ L4,6dxylHex_3NMe2 Myc_ \ oct* \ ald \ Aonooddd-oonodddd-ooododdd \ 11111333 \ ?2122m_3*NC/2C \ 3-dimethylamino-3,6-dideoxy-D-glucose (mycaminose) \ LQui_3NMe2 Rhon_ \ oct \ ald \ Adnooddd-odnodddd-odododdd \ 12111333 \ ?d112m_3*NC/2C \ 3-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine) For_ \ oct* \ ald \ Addnoddd-oddndddd- \ 12211333 \ ?dd22m_4*NC/2C \ 4-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose (forosamine) \ L2,3,6deryHex_4NMe2 Gar_3N \ hep* \ ald \ Aonoodd-oonoddd-oondodd \ 1110233 \ ?215h_3*NC/2C_4*C \ 4C-methyl-3-methylamino-3-deoxy-L-arabinose (garosamine) \ DAra_3NMe4CMe Glc_A \ hex \ ald \ Aooooa-ooooda-ooodoa \ 111110 \ ?2122A \ glucuronic acid Glc_NA \ hex \ ald \ Anoooa-onooda-onodoa \ 111110 \ ?2122A_2*N \ 2-amino-2-deoxyglucuronic acid Glc_3NA \ hex \ ald \ Aonooa-oonoda-oondoa \ 111110 \ ?2122A_3*N \ 3-amino-3-deoxyglucuronic acid Glc_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?2122h_2*N_3*N \ 2,3-diamino-2,3-dideoxyglucose Glc_N3NA \ hex \ ald \ Annooa-onnoda-onndoa \ 111110 \ ?2122A_2*N_3*N \ 2,3-diamino-2,3-dideoxyglucuronic acid Glc_N4NA \ hex \ ald \ Anonoa-ononda- \ 111110 \ ?2122A_2*N_4*N \ 2,4-diamino-2,4-dideoxyglucuronic acid Glc_N6N \ hex \ ald \ Anooon-onoodn-onodon \ 111112 \ ?2122h_2*N_6*N \ 2,6-diamino-2,6-dideoxyglucose Glc_3N6N \ hex \ ald \ Aonoon-oonodn-oondon \ 111112 \ ?2122h_3*N_6*N \ 3,6-diamino-3,6-dideoxyglucose Mur_ \ non* \ ald \ Anxooodad-onxododad-onxdoodad \ 111112103 \ ?2122h_2*N_3*OC^RCO/4=O/3C \ 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid) \ XLMur_ Mur_-lactam \ non* \ ald \ Anxooodad-onxododad-onxdoodad \ 111112103 \ ?2122h_2*N_3*OC^RCO/4=O/3C_2-8 \ 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose d-lactam (muramic acid lactam) \ XLMur_-lactam 1,6anhMur_ \ non* \ ald \ -dnxodddad-dnxdoddad \ 111112103 \ ?2122h_1-6_2*N_3*OC^RCO/4=O/3C \ 1,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid) \ X1,6anhLMur_ iMur_ \ non* \ ald \ Anxooodad-onxododad-onxdoodad \ 111112103 \ ?2122h_2*N_3*OC^SCO/4=O/3C \ 2-amino-3-[(S)-1-carboxyethyl]-2-deoxy-D-glucose (isomuramic acid) \ XLiMur_ Qui_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?2122m \ 6-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose) Qui_N \ hex \ ald \ Anoood-onoodd-onodod \ 111113 \ ?2122m_2*N \ 2-amino-2,6-dideoxyglucose Qui_3N \ hex \ ald \ Aonood-oonodd-oondod \ 111113 \ ?2122m_3*N \ 3-amino-3,6-dideoxyglucose Qui_4N \ hex \ ald \ Aoonod-ooondd- \ 111113 \ ?2122m_4*N \ 4-amino-4,6-dideoxyglucose (viosamine if D) Qui_N3N \ hex \ ald \ Annood-onnodd-onndod \ 111113 \ ?2122m_2*N_3*N \ 2,3-diamino-2,3,6-trideoxyglucose S6Qui_ \ hex \ ald \ Aoooox-oooodx-ooodox \ 111112 \ ?2122m_6*SO/2=O/2=O \ 6-sulphoquinovose (with C-S bond) Qui_N4N \ hex \ ald \ Anonod-onondd- \ 111113 \ ?2122m_2*N_4*N \ 2,4-diamino-2,4,6-trideoxyglucose (bacillosamine) Qui_1N4N \ hex \ ald \ -noondd- \ 111113 \ ?2122m_1*N_4*N \ 1,4-diamino-1,4,6-trideoxyglucopyranose Qui_N1N4N \ hex \ ald \ -nnondd- \ 111113 \ ?2122m_1*N_2*N_4*N \ 1,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans) Man_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?1122h \ mannose Man_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?1122h_2*N \ 2-amino-2-deoxymannose Man_1N \ hex \ ald \ -nooodo-noodoo \ 111112 \ ?1122h_1*N \ 1-amino-1-deoxymannose Man_3N \ hex \ ald \ Aonooo-oonodo-oondoo \ 111112 \ ?1122h_3*N \ 3-amino-3-deoxymannose Man_4N \ hex \ ald \ Aoonoo-ooondo- \ 111112 \ ?1122h_4*N \ 4-amino-4-deoxymannose Man_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?1122h_2*N_3*N \ 2,3-diamino-2,3-dideoxymannose Man_A \ hex \ ald \ Aooooa-ooooda-ooodoa \ 111110 \ ?1122A \ mannuronic acid Man_NA \ hex \ ald \ Anoooa-onooda-onodoa \ 111110 \ ?1122A_2*N \ 2-amino-2-deoxymannuronic acid Man_N3NA \ hex \ ald \ Annooa-onnoda-onndoa \ 111110 \ ?1122A_2*N_3*N \ 2,3-diamino-2,3-dideoxymannuronic acid Rha_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?1122m \ 6-deoxymannose (rhamnose) Rha_N \ hex \ ald \ Anoood-onoodd-onodod \ 111113 \ ?1122m_2*N \ 2-amino-2,6-dideoxymannose Rha_3N \ hex \ ald \ Aonood-oonodd-oondod \ 111113 \ ?1122m_3*N \ 3-amino-3,6-dideoxymannose (mycosamine if D) Rha_4N \ hex \ ald \ Aoonod-ooondd- \ 111113 \ ?1122m_4*N \ 4-amino-4,6-dideoxymannose (perosamine if D) Rha_N3N \ hex \ ald \ Annood-onnodd-onndod \ 111113 \ ?1122m_2*N_3*N \ 2,3-diamino-2,3,6-trideoxymannose Rha_N4N \ hex \ ald \ Anonod-onondd- \ 111113 \ ?1122m_2*N_4*N \ 2,4-diamino-2,4,6-trideoxymannose 1dRha_ \ hex \ ald \ -oooodd-ooodod \ 211113 \ d1122m \ 1,6-dideoxymannose (1-deoxyrhamnose) Gal_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?2112h \ galactose Gal_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?2112h_2*N \ 2-amino-2-deoxygalactose Gal_1N \ hex \ ald \ -nooodo-noodoo \ 111112 \ ?2112h_1*N \ 1-amino-1-deoxygalactose (used for N-glycans) Gal_N1N \ hex \ ald \ -nnoodo-nnodoo \ 111112 \ ?2112h_1*N_2*N \ 1,2-diamino-1,2-dideoxygalactose (used for N-glycans) Gal_3N \ hex \ ald \ Aonooo-oonodo-oondoo \ 111112 \ ?2112h_3*N \ 3-amino-3-deoxygalactose Gal_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?2112h_2*N_3*N \ 2,3-diamino-2,3-dideoxygalactose Gal_NA \ hex \ ald \ Anoooa-onooda-onodoa \ 111110 \ ?2112A_2*N \ 2-amino-2-deoxygalacturonic acid Gal_A \ hex \ ald \ Aooooa-ooooda-ooodoa \ 111110 \ ?2112A \ galacturonic acid Gal_N3NA \ hex \ ald \ Annooa-onnoda-onndoa \ 111110 \ ?2112A_2*N_3*N \ 2,3-diamino-2,3-dideoxygalacturonic acid Gal_N3N4NA \ hex \ ald \ Annnoa-onnnda- \ 111110 \ ?2112A_2*N_3*N_4*N \ 2,3,4-triamino-2,3,4-trideoxygalacturonic acid 1dGal_ \ hex \ ald \ -dooodo-doodoo \ 211112 \ d2112h \ 1-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle) 3,6anhGal_ \ hex \ ald \ Aoxoox-ooxodx-ooxdox \ 111112 \ ?2112h_3-6 \ 3,6-anhydro-galactose Gal_1S \ hex \ ald \ -hooodo-hoodoo \ 111112 \ ?2112m_1*S \ 1-thiogalactose (with C-SH bond) Fuc_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?2112m \ 6-deoxygalactose (fucose) Fuc_N \ hex \ ald \ Anoood-onoodd-onodod \ 111113 \ ?2112m_2*N \ 2-amino-2,6-dideoxygalactose Fuc_3N \ hex \ ald \ Aonood-oonodd-oondod \ 111113 \ ?2112m_3*N \ 3-amino-3,6-dideoxygalactose Fuc_4N \ hex \ ald \ Aoonod-ooondd- \ 111113 \ ?2112m_4*N \ 4-amino-4,6-dideoxygalactose (thomosamine if D) Fuc_N4N \ hex \ ald \ Anonod-onondd- \ 111113 \ ?2112m_2*N_4*N \ 2,4-diamino-2,4,6-trideoxygalactose S6Fuc_ \ hex \ ald \ Aoooox-oooodx-ooodox \ 111112 \ ?2112m_6*SO/2=O/2=O \ 6-sulphofucose (with C-S bond) Gal_3F \ hex \ ald \ Aoxooo-ooxodo-ooxdoo \ 111112 \ ?2112h_3*F \ 3-deoxy-3-fluorogalactose All_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?2222h \ allose All_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?2222h_2*N \ 2-amino-2-deoxyallose All_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?2222h_2*N_3*N \ 2,3-diamino-2,3-dideoxyallose 6dAll_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?2222m \ 6-deoxyallose 6dAll_1N \ hex \ ald \ -nooodd-noodod \ 111113 \ ?2222m_1*N \ 1-amino-6-deoxyallose All_1N5NA \ hex \ ald \ --noodna \ 111110 \ ?2222A_1*N_5*N \ 1,5-diamino-1,5-deoxy-alluronic acid All_5NA \ hex \ ald \ Aooona--ooodna \ 111110 \ ?2222A_5*N \ 5-amino-5-deoxy-alluronic acid 1dAll_ \ hex \ ald \ -dooodo-doodoo \ 211112 \ d2222h \ 1-deoxy-allose 1dAll_5NA \ hex \ ald \ --doodna \ 211110 \ d2222A_5*N \ 5-amino-1,5-dideoxy-alluronic acid Alt_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?1222h \ altrose Alt_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?1222h_2*N \ 2-amino-2-deoxyaltrose Alt_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?1222h_2*N_3*N \ 2,3-diamino-2,3-dideoxyaltrose Alt_A \ hex \ ald \ Aooooa-ooooda-ooodoa \ 111110 \ ?1222A \ altruronic acid Alt_NA \ hex \ ald \ Anoooa-onooda-onodoa \ 111110 \ ?1222A_2*N \ 2-amino-2-deoxyaltruronic acid 6dAlt_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?1222m \ 6-deoxyaltrose 6dAlt_N \ hex \ ald \ Anoood-onoodd- \ 111113 \ ?1222m_2*N \ 2-amino-2,6-dideoxyaltrose 6dAlt_N4N \ hex \ ald \ Anonod-onondd- \ 111113 \ ?1222m_2*N_4*N \ 2,4-diamino-2,4,6-trideoxyaltrose Tal_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?1112h \ talose Tal_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?1112h_2*N \ 2-amino-2-deoxytalose Tal_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?1112h_2*N_3*N \ 2,3-diamino-2,3-dideoxytalose Tal_A \ hex \ ald \ Aooooa-ooooda-ooodoa \ 111110 \ ?1112A \ taluronic acid Tal_NA \ hex \ ald \ Anoooa-onooda-onodoa \ 111110 \ ?1112A_2*N \ 2-amino-2-deoxytaluronic acid 6dTal_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?1112m \ 6-deoxytalose 6dTal_N \ hex \ ald \ Anoood-onoodd-onodod \ 111113 \ ?1112m_2*N \ 2-amino-2,6-dideoxytalose (pneumosamine if D) 6dTal_3N \ hex \ ald \ Aonood-oonodd-oondod \ 111113 \ ?1112m_3*N \ 3-amino-3,6-dideoxytalose Gul_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?2212h \ gulose Gul_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?2212h_2*N \ 2-amino-2-deoxygulose Gul_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?2212h_2*N_3*N \ 2,3-diamino-2,3-dideoxygulose Gul_A \ hex \ ald \ Aooooa-ooooda-ooodoa \ 111110 \ ?2212A \ guluronic acid Gul_NA \ hex \ ald \ Anoooa-onooda-onodoa \ 111110 \ ?2212A_2*N \ 2-amino-2-deoxyguluronic acid Gul_N3NA \ hex \ ald \ Annooa-onnoda-onndoa \ 111110 \ ?2212A_2*N_3*N \ 2,3-diamino-2,3-dideoxyguluronic acid 6dGul_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?2212m \ 6-deoxygulose 1,6dGul_ \ hex \ ald \ -oooodd-ooodod \ 211113 \ d2212m \ 1,6-dideoxygulose Ido_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 111112 \ ?1212h \ idose Ido_N \ hex \ ald \ Anoooo-onoodo-onodoo \ 111112 \ ?1212h_2*N \ 2-amino-2-deoxyidose Ido_N3N \ hex \ ald \ Annooo-onnodo-onndoo \ 111112 \ ?1212h_2*N_3*N \ 2,3-diamino-2,3-dideoxyidose Ido_N6N \ hex \ ald \ Anooon-onoodn-onodon \ 111112 \ ?1212h_2*N_6*N \ 2,6-diamino-2,6-dideoxyidose Ido_A \ hex \ ald \ Aooooa-ooooda-ooodoa \ 111110 \ ?1212A \ iduronic acid 6dIdo_ \ hex \ ald \ Aooood-oooodd-ooodod \ 111113 \ ?1212m \ 6-deoxyidose Sor_ \ hex \ ket \ oxoooo-oooood-oooodo \ 201112 {2} \ h?212h \ sorbose (xylo-hex-2-ulose) Psi_ \ hex \ ket \ oxoooo-oooood-oooodo \ 201112 {2} \ h?222h \ psicose (ribo-hex-2-ulose) Fru_ \ hex \ ket \ oxoooo-oooood-oooodo \ 201112 {2} \ h?122h \ fructose (arabino-hex-2-ulose) 6dFru_ \ hex \ ket \ oxoood--oooodd \ 201113 {2} \ h?122m \ 6-deoxy-fructose (6-deoxy-arabino-hex-2-ulose) 1,6dFru_ \ hex \ ket \ dxoood--dooodd \ 301113 {2} \ m?122m \ 1,6-dideoxy-fructose (1,6-dideoxy-arabino-hex-2-ulose) Tag_ \ hex \ ket \ oxoooo-oooood-oooodo \ 201112 {2} \ h?112h \ tagatose (lyxo-hex-2-ulose) Fucl_ \ hex \ ket \ oxoood--oooodd \ 201113 {2} \ h?112m \ 6-deoxy-tagatose (fucolose when L) Tag_-onic \ hex \ ket \ axoooo-aooood-aooodo \ 001112 {2} \ A?112h \ lyxo-hex-2-ulosonic acid 6dxylHex_-3-ulo \ hex \ ald \ Aoxood-ooxodd-ooxdod \ 110113 {1} \ ?2U12m \ 6-deoxy-xylo-hexos-3-ulose ribHex_-3-ulo \ hex \ ald \ Aoxooo-ooxodo-ooxdoo \ 110112 {1} \ ?2U22h \ ribo-hexos-3-ulose xylHex_-4-ulo \ hex \ ald \ Aooxoo-oooxdo- \ 111012 {1} \ ?21U2h \ xylo-hexos-4-ulose 6dribHex_-3-ulo \ hex \ ald \ Aoxood-ooxodd-ooxdod \ 110113 {1} \ ?2U22m \ 6-deoxy-ribo-hexos-3-ulose 6dxylHex_-4-ulo \ hex \ ald \ Aooxod-oooxdd- \ 111013 {1} \ ?21U2m \ 6-deoxy-xylo-hexos-4-ulose 6dlyxHex_-4-ulo \ hex \ ald \ Aooxod-oooxdd- \ 111013 {1} \ ?11U2m \ 6-deoxy-lyxo-hexos-4-ulose 6daraHex_-4-ulo \ hex \ ald \ Aooxod-oooxdd- \ 111013 {1} \ ?12U2m \ 6-deoxy-arabino-hexos-4-ulose 6daraHex_N-4-ulo \ hex \ ald \ Anoxod-onoxdd- \ 111013 {1} \ ?12U2m_2*N \ 2-amino-2,6-dideoxy-arabino-hexos-4-ulose 6dxylHex_N-4-ulo \ hex \ ald \ Anoxod-onoxdd- \ 111013 {1} \ ?21U2m_2*N \ 2-amino-2,6-dideoxy-xylo-hexos-4-ulose 6dlyxHex_N-4-ulo \ hex \ ald \ Anoxod-onoxdd- \ 111013 {1} \ ?11U2m_2*N \ 2-amino-2,6-dideoxy-lyxo-hexos-4-ulose ribHex_NA-3-ulo \ hex \ ald \ Anxooa-onxoda-onxdoa \ 110110 {1} \ ?2U22A_2*N \ 2-amino-2-deoxy-ribo-hexos-3-ulose-uronic acid 3,6dthrHex_-4-ulo \ hex \ ald \ Aodxod-oodxdd- \ 112013 {1} \ ?1dU2m \ 3,6-dideoxy-threo-hexos-4-ulose 3dthrHex_-ulosonic \ hex \ ket \ axdooo-aodood-aododo \ 002112 {2} \ A?d12h \ 3-deoxy-threo-hex-2-ulosonic acid Yer_ \ oct* \ ald \ Aodxodod-oodxddod- \ 11201313 \ ?2d12m_4*1C^SC/2O*2 \ 3,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A) \ XLYer_ iYer_ \ oct* \ ald \ Aodxodod-oodxddod- \ 11201313 \ ?2d12m_4*1C^RC/2O*2 \ 3,6-dideoxy-4-C-[(R)-1-hydroxyethyl]-D-xylo-hexose (isoyersiniose or yersiniose B) \ XLiYer_ Lyx_3CHm \ hex \ ald \ Aooooo-oooodo-ooodoo \ 110122 \ ?152h_3*CO \ 3-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose) Ham_ \ hex \ ald \ Aooooo-oooodo-ooodoo \ 101122 \ ?262h_2*CO \ 2-C-(hydroxymethyl)ribose (hamamelose) Man_3CMe \ hep \ ald \ Aoooood-oooodod-ooodood \ 1101123 \ ?1522h_3*C \ 3-C-methylmannose Rha_3CMe \ hep \ ald \ Aoooodd-ooooddd-ooododd \ 1101133 \ ?1522m_3*C \ 3-C-methylrhamnose (evalose) Rha_3CMe4N \ hep \ ald \ Aoonodd-ooonddd- \ 1101133 \ ?1522m_3*C_4*N \ 3-C-methyl-4-deoxy-4-amino-rhamnose (kansosamine when 2-O-methylated) 6dGul_3CMe \ hep \ ald \ Aoooodd-ooooddd-ooododd \ 1101133 \ ?2612m_3*C \ 6-deoxy-3-C-methylgulose (virenose) Dig_3CMe \ hep \ ald \ Adooodd-odooddd-odododd \ 1201133 \ ?d622m_3*C \ 2,6-dideoxy-3-C-methyl-ribohexose (3-C-methyl-digitoxose) (3-O-methyl derivative = cladinose) Van_3N3CMe \ hep* \ ald \ Adnoodd-odnoddd-odndodd \ 1201133 \ ?d621m_3*N_3*C \ 3-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose (vancosamine) \ D2,6dlyxHex_3N3CMe Ere_3N3CMe \ hep* \ ald \ Adnoodd-odnoddd-odndodd \ 1201133 \ ?d611m_3*N_3*C \ 3-amino-2,3,6-trideoxy-3-C-methyl-L-arabino-hexose (eremosamine) \ D2,6daraHex_3N3CMe Ace_A \ hex* \ ald \ Aoooda--ooodda \ 110130 \ ?161m_3*CO/2=O \ 3C-carboxy-5-deoxy-L-xylofuranose (aceric acid) \ D5dXyl_3CA Pau_4CHe \ oct \ ald \ Adooodod-odooddod-odododod \ 12101313 \ ?d112m_4*1CC/2O*2 \ 2,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown) \ D2,6dlyxHex_4CHe Axe_3CMe \ hep* \ ald \ Adooodd-odooddd-odododd \ 1201133 \ ?d121m_3*C \ 2,6-dideoxy-3C-methyl-L-xylo-hexose (axenose) \ D2,6dxylHex_3CMe 6dmanHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?1122dh \ 6-deoxy-manno-heptose 6dgalHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?2112dh \ 6-deoxy-galacto-heptose 6daltHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?1222dh \ 6-deoxy-altro-heptose 6dtalHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?1112dh \ 6-deoxy-talo-heptose 6dgulHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?2212dh \ 6-deoxy-gulo-heptose 6didoHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?1212dh \ 6-deoxy-ido-heptose 6dglcHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?2122dh \ 6-deoxy-gluco-heptose 6dallHep_ \ hep \ ald \ Aoooodo-ooooddo-ooododo \ 1111122 \ ?2222dh \ 6-deoxy-allo-heptose DDglcHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?21222h \ D-glycero-D-gluco-heptose \ XLLglcHep_ DLglcHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?12112h \ D-glycero-L-gluco-heptose \ XLDglcHep_ LDglcHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?21221h \ L-glycero-D-gluco-heptose \ XDLglcHep_ DDmanHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?11222h \ D-glycero-D-manno-heptose \ XLLmanHep_ LDmanHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?11221h \ L-glycero-D-manno-heptose \ XDLmanHep_ DLmanHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?22112h \ D-glycero-L-manno-heptose \ XLDmanHep_ LLmanHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?22111h \ L-glycero-L-manno-heptose \ XDDmanHep_ DDgalHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?21122h \ D-glycero-D-galacto-heptose \ XLLgalHep_ DDaltHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?12222h \ D-glycero-D-altro-heptose \ XLLaltHep_ LDidoHep_ \ hep* \ ald \ Aoooooo-oooodoo-ooodooo \ 1111112 \ ?12121h \ L-glycero-D-ido-heptose \ XDLidoHep_ Sed_ \ hep \ ket \ oxooooo-ooooodo-oooodoo \ 2011112 {2} \ h?1222h \ altro-hept-2-ulose (sedoheptulose) 3dlyxHep_-ulosaric \ hep \ ket \ axdoooa-aodooda-aododoa \ 0021110 {2} \ A?d112A \ 3-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D) ;Dha_A \ hep \ ket \ axdoooa-aodooda-aododoa \ 0021110 {2} \ A?d112A \ 3-deoxy-D-lyxo-hept-2-ulosaric acid; alias of 3dlyxHep_-ulosaric 3daraHep_-ulosonic \ hep \ ket \ axdoooo-aodoodo-aododoo \ 0021112 {2} \ A?d122h \ 3-deoxy-arabino-hept-2-ulosonic acid 6dlyxHep_-4-ulo \ hep \ ald \ Aooxodo-oooxddo- \ 1110122 {1} \ ?11U2dh \ 6-deoxy-lyxo-heptos-4-ulose Gul_4N5N-onic \ hex \ opn \ aoonno-- \ 011112 {1} \ A2212h_4*N_5*N \ 4,5-diamino-4,5-dideoxygulonic acid Gul_4N5NA-onic \ hex \ opn \ aoonna-- \ 011110 {1} \ A2212A_4*N_5*N \ 4,5-diamino-4,5-dideoxygularic acid Gal_4N5N-onic \ hex \ opn \ aoonno-- \ 011112 {1} \ A2112h_4*N_5*N \ 4,5-diamino-4,5-dideoxygalactonic acid Glc_N-onic \ hex \ opn \ anoooo-- \ 011112 {1} \ A2122h_2*N \ 2-amino-2-deoxygluconic acid Man_-onic \ hex \ opn \ aooooo-- \ 011112 {1} \ A1122h \ mannonic acid 2,7anhSed_ \ hep \ ket \ -oxooodx-oxoodox \ 2011112 {2} \ h?1222h_2-7 \ 2,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D) Ko_ \ oct* \ ket \ axoooooo-aoooodoo-aooodooo \ 00111112 {2} \ A?11122h \ ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid) \ XLLtalOct_-ulosonic Kdo_ \ oct* \ ket \ axdooooo-aodoodoo-aododooo \ 00211112 {2} \ A?d1122h \ ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid) \ L3dmanOct_-ulosonic Kdo_-ol \ oct* \ ol \ aodooooo-- \ 01211212 {2} \ Axd1122h \ 3-deoxy-D-glycero-D-galacto/talo-octonic acid (Kdo alditol, any of the two isomers) \ LL3dOct_-onic Kdo_8N \ oct* \ ket \ axdoooon-aodoodon-aododoon \ 00211112 {2} \ A?d1122h_8*N \ 8-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid \ L3dmanOct_8N-ulosonic 3,7dlyxOct_-ulosonic \ oct \ ket \ axdooodo-aodooddo-aodododo \ 00211122 {2} \ A?d112dh \ 3,7-dideoxy-lyxo-oct-2-ulosonic acid ;3dmanOct_-onic \ oct \ opn \ aodooooo-- \ 01211112 {1} \ A1d122xh \ 3-deoxy-D-glycero-D-galacto/talo-octonic acid; often erroneously referred as 3-deoxy-manno-octonic acid (not enough stereodescriptors) or Kdo-ol 2,7anhKdo_ \ oct* \ ket \ -axdoodxo-axdodoxo \ 00211112 {2} \ A?d1122h_2-7 \ 2,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid \ L2,7anh3dmanOct_-ulosonic 4,7anhKdo_ \ oct* \ ket \ axdxooxo-aodxodxo-aodxdoxo \ 00211112 {2} \ A?d1122h_4-7 \ 4,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid \ L4,7anh3dmanOct_-ulosonic 4,8anhKdo_ \ oct* \ ket \ axdxooox-aodxodox-aodxdoox \ 00211112 {2} \ A?d1122h_4-8 \ 4,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid \ L4,8anh3dmanOct_-ulosonic 2,7anhKdo_-ol \ oct \ ol \ axdoooxo-- \ 01211112 {2} \ Axd1122h_2-7 \ 2,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid; any of the two isomers 2,7anhmanOct_-onic \ oct \ opn \ axooooxo-- \ 01111112 {1} \ Axx1122h_2-7 \ 2,7-anhydro-manno-octonic acid; any of the four isomers LDglcOct_-3-ulo \ oct* \ ket \ ooxooooo-oooooodo-ooooodoo \ 21011112 {3} \ h2?1221h \ L-glycero-D-gluco-3-octulose (3-8 pyranose cycle) \ XDLglcOct_-3-ulo Kdn_ \ non* \ ket \ axdoooooo-aodoodooo-aododoooo \ 002111112 {2} \ A?d21122h \ ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic) \ XLL3dgalNon_-ulosonic Neu_ \ non* \ ket \ axdonoooo-aodondooo- \ 002111112 {2} \ A?d21122h_5*N \ neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic) \ XLL3dgalNon_5N-ulosonic Pse_ \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d22111m_5*N_7*N \ pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic) \ XDD3,9dmanNon_5N7N-ulosonic Pse_8N \ non* \ ket \ axdononnd-aodondnnd- \ 002111113 {2} \ A?d22111m_5*N_7*N_8*N \ 8N-pseudaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-L-glycero-L-manno-non-2-ulosonic) \ XDD3,9dmanNon_5N7N8N-ulosonic 8ePse_ \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d22112m_5*N_7*N \ 8-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic) \ XLD3,9dmanNon_5N7N-ulosonic Leg_ \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d21122m_5*N_7*N \ legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic) \ XLL3,9dgalNon_5N7N-ulosonic Leg_8N \ non* \ ket \ axdononnd-aodondnnd- \ 002111113 {2} \ A?d21122m_5*N_7*N_8*N \ 8N-legionaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-D-glycero-D-galacto-non-2-ulosonic) \ XLL3,9dgalNon_5N7N8N-ulosonic 4eLeg_ \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d11122m_5*N_7*N \ 4-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic) \ XLL3,9dtalNon_5N7N-ulosonic 8eLeg_ \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d21121m_5*N_7*N \ 8-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic) \ XDL3,9dgalNon_5N7N-ulosonic LD3,9dtalNon_5N7N-ulosonic \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d11121m_5*N_7*N \ 4,8-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonic \ XDL3,9dtalNon_5N7N-ulosonic Aci_ \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d21111m_5*N_7*N \ acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic) \ XDD3,9daltNon_5N7N-ulosonic 8eAci_ \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d21112m_5*N_7*N \ 8-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic) \ XLD3,9daltNon_5N7N-ulosonic Fus_ \ non* \ ket \ axdonoood-aodondood- \ 002111113 {2} \ A?d12111m_5*N \ fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic) \ XDD3,9dglcNon_5N-ulosonic DL3,9dglcNon_5N7N-ulosonic \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d12112m_5*N_7*N \ 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic acid \ XLD3,9dglcNon_5N7N-ulosonic LL3,9dglcNon_5N7N-ulosonic \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d12111m_5*N_7*N \ 5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-gluco-nonulosonic acid \ XDD3,9dglcNon_5N7N-ulosonic DD3,9dmanNon_5N7N-ulosonic \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d11222m_5*N_7*N \ 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-manno-non-2-ulosonic acid \ XPse_ DL3,9dgalNon_5N7N-ulosonic \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d12212m_5*N_7*N \ 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid \ X8eLeg_ DD3,9dgulNon_5N7N-ulosonic \ non* \ ket \ axdononod-aodondnod- \ 002111113 {2} \ A?d22122m_5*N_7*N \ 5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid \ XLL3,9dgulNon_5N7N-ulosonic DD3,9dthraltNon_-onic \ non* \ opn \ aodoooood-- \ 012111113 {1} \ A1d22212m \ 3,9-dideoxy-D-threo-D-altro-nononic acid \ XLL3,9dthraltNon_-onic Caryose_ \ non* \ ald \ Aodoooood-oododoood- \ 112011103 {1} \ ?1d61215m \ 4,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose \ XLCaryose_ Caryophyllose_ \ dod* \ ald \ Aodoodooodod-oodoodoooddd- \ 112012111313 {1} \ ?2d21d222m_4*1C^RC/2O*2 \ 3,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose ; atom numbering: 1-2-3-4-5-6-7-8-9-4`-4``, pyranose cycle is 1-2-3-4-4`] \ XLCaryophyllose_ Shewanellose_ \ non* \ ald \ Anoooddon-onoodddon-onododdon \ 111013200 {1} \ ?2112m_2*NCC/3=O_4*1CCCN/4=O/3O*2/3O*3 \ 2-acetamido-4-C-(3'-carboxamide-2',2'-dihydroxypropyl)-2,6-dideoxy-D-galactose \ XLShewanellose_ Erwiniose_ \ dec* \ ald \ Aodoododod-oododdodod- \ 1120121313 {1} \ ?2d21d2m_4*1C^RC/2O*2 \ 3,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose ; can form 1,1'-pyranose \ XLErwiniose_ Lincose_1SMe6N \ non* \ ald \ -hooodnodd-hoodonodd \ 111111133 {6} \ a211222m_1*SC_6*N \ 6-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide); C9 is S-methyl group \ XLLLincose_1SMe6N Etg_ \ di* \ ol \ oo-- \ 22 \ hh \ ethylene glycol Etg_-al \ di* \ opn \ Ao-- \ 12 \ oh \ glycolaldehyde Gro_-al \ tri \ opn \ Aoo-- \ 112 \ o2h \ glyceraldehyde Gro_ \ tri \ ol \ ooo-- \ 212 \ h2h \ glycerol ; always change -3)LGro to -1)DGro. L-Gro = sn-Gro Gro_N \ tri \ ol \ ono-- \ 212 {1,2} \ h2h_2*N \ 2-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D. Ery_ \ tet \ ald \ Aooo--oood \ 1112 \ ?22h \ erythrose Ery_-ol \ tet \ ol \ oooo-- \ 2112 \ h22h \ erythritol 1dEry_-ol \ tet \ ol \ dooo-- \ 3112 \ m22h \ 1-deoxyerythritol 4dEry_-ol \ tet \ ol \ dooo-- \ 2113 \ h22m \ 4-deoxyerythritol (alias for 1-deoxyerythritol ?) 1dEry_3N-ol \ tet \ ol \ dono-- \ 3112 \ m22h_3*N \ 3-amino-1,3-dideoxyerythritol Ery_-onic \ tet \ opn \ aooo-- \ 0112 \ A22h \ erythronic acid Ery_N \ tet \ ald \ onoo--onod \ 1112 \ ?22h_2*N \ 2-amino-2-deoxyerythrose Thre_ \ tet \ ald \ Aooo--oood \ 1112 \ ?12h \ threose 3dgroTet_ \ tet \ ald \ Aodo--oodd \ 1122 \ o2dh \ 3-deoxy-glycero-tetrose 3dgroTet_-ol \ tet \ ol \ oodo-- \ 2122 \ h2dh \ 3-deoxy-glycero-tetritol ;1,3dgroTet_ \ tet \ opn \ ?odo-- \ ?122 \ x2dh \ 1,3-dideoxy-glycero-tetrose ; cannot exist 1,3dgroTet_-ol \ tet \ ol \ dodo-- \ 3122 \ m2dh \ 1,3-dideoxy-glycero-tetritol Thre_-ol \ tet \ ol \ oooo-- \ 2112 \ h12h \ threitol 1dThre_-ol \ tet \ ol \ dooo-- \ 3112 \ m12h \ 1-deoxythreitol 4dThre_-ol \ tet \ ol \ dooo-- \ 2113 \ h12m \ 4-deoxythreitol (alias for 1-deoxytreitol ?) 1dThre_3N-ol \ tet \ ol \ dono-- \ 3112 \ m12h_3*N \ 3-amino-1,3-dideoxythreitol ;3dgroTet_-onic \ tet \ opn \ aodo-- \ 0122 \ A2dh \ 3-deoxy-glycero-tetronic acid (2,4HOBut) Thre_-onic \ tet \ opn \ aooo-- \ 0112 \ A12h \ threonic acid Thre_N \ tet \ ald \ onoo--onod \ 1112 \ ?12h_2*N \ 2-amino-2-deoxythreose Api_ \ pen \ ald \ Aoooo--ooodo \ 11022 \ ?26h_3*CO \ apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose) Api_-ol \ pen \ ol \ ooooo-- \ 21022 \ h26h_3*CO \ apiol (3-C-(hydroxymethyl)-erythro-tetrol) Eru_ \ tet \ ket \ oxoo-- \ 2012 {2} \ hO2h \ erythrulose Xyl_-ol \ pen \ ol \ ooooo-- \ 21112 \ h212h \ xylitol Xyl_1N-ol \ pen \ ol \ noooo-- \ 21112 \ h212h_1*N \ 1-amino-1-deoxy-xylitol Lyx_-ol \ pen \ ol \ ooooo-- \ 21112 \ h112h \ lyxitol Rib_-ol \ pen \ ol \ ooooo-- \ 21112 \ h222h \ ribitol Ara_-ol \ pen \ ol \ ooooo-- \ 21112 \ h122h \ arabinitol Glc_-ol \ hex \ ol \ oooooo-- \ 211112 \ h2122h \ glucitol Glc_N-ol \ hex \ ol \ onoooo-- \ 211112 \ h2122h_2*N \ 2-amino-2-deoxyglucitol Glc_1N-ol \ hex \ ol \ nooooo-- \ 211112 \ h2122h_1*N \ 1-amino-1-deoxyglucitol Glc_N1N-ol \ hex \ ol \ nnoooo-- \ 211112 \ h2122h_1*N_2*N \ 1,2-diamino-1,2-dideoxyglucitol Mur_-ol \ non* \ ol \ onxoooxad-- \ 211112103 \ h2122h_2*N_3*OC^RCO/4=O/3C \ 2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucitol (muramic alditol) \ XLMur-ol Qui_-ol \ hex \ ol \ oooood-- \ 211113 \ h2122m \ 6-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol Qui_N-ol \ hex \ ol \ onoood-- \ 211113 \ h2122m_2*N \ 2-amino-2,6-dideoxyglucitol Qui_3N-ol \ hex \ ol \ oonood-- \ 211113 \ h2122m_3*N \ 3-amino-3,6-dideoxyglucitol Qui_4N-ol \ hex \ ol \ ooonod-- \ 211113 \ h2122m_4*N \ 4-amino-4,6-dideoxyglucitol Qui_N4N-ol \ hex \ ol \ ononod-- \ 211113 \ h2122m_2*N_4*N \ 2,4-diamino-2,4,6-trideoxyglucitol Gal_-ol \ hex \ ol \ oooooo-- \ 211112 \ h2112h \ galactitol Gal_N-ol \ hex \ ol \ onoooo-- \ 211112 \ h2112h_2*N \ 2-amino-2-deoxygalactitol Gal_A-ol \ hex \ ol \ oooooa-- \ 211110 \ h2112A \ galactitol uronic acid (same as galactonic acid with inverted D\L and numbering) Fuc_-ol \ hex \ ol \ oooood-- \ 211113 \ h2112m \ 6-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol) Fuc_N-ol \ hex \ ol \ onoood-- \ 211113 \ h2112m_2*N \ 2-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively) Fuc_1N-ol \ hex \ ol \ nooood-- \ 211113 \ h2112m_1*N \ 1-amino-1,6-dideoxy-D-galactitol Man_-ol \ hex \ ol \ oooooo-- \ 211112 \ h1122h \ mannitol Rha_-ol \ hex \ ol \ oooood-- \ 211113 \ h1122m \ 6-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?) Rha_1N-ol \ hex \ ol \ nooood-- \ 211113 \ h1122m_1*N \ 1-amino-1,6-deoxy-D-mannitol Tal_-ol \ hex \ ol \ oooooo-- \ 211112 \ h1112h \ talitol 6dTal_-ol \ hex \ ol \ oooood-- \ 211113 \ h1112m \ 6-deoxytalitol Alt_-ol \ hex \ ol \ oooooo-- \ 211112 \ h1222h \ altritol 1dAlt_-ol \ hex \ ol \ dooooo-- \ 311112 {} \ m1222h \ 1-deoxyaltritol All_-ol \ hex \ ol \ oooooo-- \ 211112 \ h2222h \ allitol Ido_-ol \ hex \ ol \ oooooo-- \ 211112 \ h1212h \ iditol Gul_-ol \ hex \ ol \ oooooo-- \ 211112 \ h2212h \ gulitol 1,5daraHex_-ol \ hex \ ol \ dooodo-- \ 311122 {} \ m122dh \ 1,5-dideoxy-arabinohexitol Xyl_N-onic \ pen \ opn \ anooo-- \ 01112 {1} \ A212h_2*N \ 2-amino-2-deoxy-xylonic acid Lyx_N2CMe-onic \ hex \ opn \ anoood-- \ 001123 {1} \ A512h_2*N_2*C \ 2-amino-2-deoxy-2-C-methyllyxonic acid 1,5anhGlc_-ol \ hex \ ol \ xoooxo-- \ 211112 {} \ h2122h_1-5 \ 1,5-anhydroglucitol (= 1dGlcp in pyranose form) 1,6anhGlc_N \ hex \ ald \ -xnoodx-xnodox \ 211112 {} \ ?2122h_1-6_2*N \ 2-amino-1,6-anhydro-2-deoxyglucose 1,6anhGlc_ \ hex \ ald \ -xooodx-xoodox \ 211112 {} \ ?2122h_1-6 \ 1,6-anhydroglucose 2,5anhMan_ \ hex \ ald \ Axooxo--oxodxo \ 111112 {1} \ A1122h_2-5 \ 2,5-anhydromannose 2,5anhTal_ \ hex \ ald \ Axooxo-- \ 111112 {1} \ A1112h_2-5 \ 2,5-anhydrotalose 2,5anhMan_-ol \ hex \ ol \ oxooxo-- \ 211112 {1} \ h1122h_2-5 \ 2,5-anhydromannitol 2,5anhTal_-ol \ hex \ ol \ oxooxo-- \ 211112 {1} \ h1112h_2-5 \ 2,5-anhydrotalitol DDmanHep_-ol \ hep* \ ol \ ooooooo-- \ 2111112 {1} \ h11222h \ D-glycero-D-manno-heptitol LDmanHep_-ol \ hep* \ ol \ ooooooo-- \ 2111112 {1} \ h11221h \ L-glycero-D-manno-heptitol DDidoHep_-ol \ hep* \ ol \ ooooooo-- \ 2111112 {1} \ h12122h \ D-glycero-D-ido-heptitol ;Ino_ \ nsu* \ ino \ oooooo-- \ 111111 \ xxxxxx \ inositol (general hexahydroxycyclohexane) ; same as INO myoIno_ \ nsu* \ ino \ oooooo-- \ 111111 \ 111212 \ myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq] scylloIno_ \ nsu* \ ino \ oooooo-- \ 111111 \ 121212 \ scyllo-inositol (cis-1,3,5-trans-2,4,6-cyclohexanehexol) [all OH eq] mucoIno_ \ nsu* \ ino \ oooooo-- \ 111111 \ 112112 \ muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol) chiroIno_ \ nsu \ ino \ oooooo-- \ 111111 \ 112122 \ chyro-inositol (D-form: cis-1,2,4-trans-3,5,6-cyclohexanehexol) neoIno_ \ nsu* \ ino \ oooooo-- \ 111111 \ 111222 \ neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol) alloIno_ \ nsu* \ ino \ oooooo-- \ 111111 \ 112222 \ allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol) epiIno_ \ nsu* \ ino \ oooooo-- \ 111111 \ 122222 \ epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol) cisIno_ \ nsu* \ ino \ oooooo-- \ 111111 \ 111111 \ cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol) myoIno_2N \ nsu* \ ino \ onoooo-- \ 111111 \ 111212_2*N \ 2-deoxy-2-amino-myo-inositol 2dmyoIno_3N \ nsu \ ino \ odnooo-- \ 121111 \ 1d1212_3*N \ 2,3-dideoxy-3-amino-myo-inositol myoIno_1N3N \ nsu* \ ino \ nonooo-- \ 111111 \ 111212_1*N_3*N \ 1,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine) F_ \ mva* \ \ a-- \ 0 \ *F \ fluorine NH2_ \ mva* \ \ n-- \ 0 \ *N \ ammonia NFo_ \ mva* \ \ n-- \ 0 \ *NC=O \ formamide (used e.g. in NFo(1-6)aDGalpA) Ph_ \ mva* \ \ ODDDDD-- \ 011111 \ *O(CC^ZCC^ZCC^Z$3) \ phenol PhNO2_ \ mva* \ \ ODDxDD-- \ 011011 \ *O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O \ @paranitrolhenol~ \ 4-nitrophenol 3,4,8HOPhet_ \ nsu* \ \ DDOODDdo-- \ 01001122 {8} \ *8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*3 \ 3,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol) Cm_ \ mva* \ \ ?-- \ 0 \ *NCO/3=O \ carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm) Am_ \ mva* \ \ ad-- \ 13 \ *OCC/3=N \ acetimidic acid (HO-C(=NH)-CH3) Allyl_ \ mva* \ \ oDD-- \ 212 \ *OCC=C \ allyl alcohol Bn_ \ mva* \ \ DDDDDDo-- \ 0111112 {7} \ *OC(CC^ZCC^ZCC^Z$4) \ benzoic alcohol; hydroxymethyl is C7 Bz_ \ mva* \ \ DDDDDDa-- \ 0111110 {7} \ *OC(CC^ZCC^ZCC^Z$4)/3=O \ benzoic acid; carboxyl is C7 Sal_ \ nsu* \ \ DODDDDa-- \ 0011110 {7} \ *7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O \ 2-hydroxybenzoic acid (salicylic acid); carboxyl is C7 3HOBz_ \ nsu* \ \ DDODDDa-- \ 0101110 {7} \ *7OC(CC^ECC^ZCC^Z$4)/6O*3/3=O \ 3-hydroxybenzoic acid (m-hydroxybenzoic acid); carboxyl is C7 4HOBz_ \ nsu* \ \ DDDODDa-- \ 0110110 {7} \ *7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O \ 4-hydroxybenzoic acid (p-hydroxybenzoic); carboxyl is C7 2NBz_ \ nsu* \ \ DNDDDDa-- \ 0011110 {7} \ *7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O \ 2-aminobenzoic acid (anthranilic acid); carboxyl is C7 4NBz_ \ nsu* \ \ DDDNDDa-- \ 0110110 {7} \ *7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O \ 4-aminobenzoic acid; carboxyl is C7 Gallic_ \ nsu* \ \ DDOOODa-- \ 0100010 {7} \ *7OC(CC^ECC^ZCC^E$4)/8O*5/7O*4/6O*3/3=O \ 3,4,5-trihydroxybenzoic acid (gallic acid); carboxyl is C7 Prcat_ \ nsu* \ \ DDOODDa-- \ 0100110 {7} \ *7OC(CC^ECC^ECC^Z$4)/7O*4/6O*3/3=O \ 3,4-dihydroxybenzoic acid (protocatechuic acid); carboxyl is C7 bRes_ \ nsu* \ \ DODODDa-- \ 0010110 {7} \ *7OC(CC^ECC^ECC^Z$4)/7O*4/5O*2/3=O \ 2,4-dihydroxybenzoic acid (beta-resorcyclic acid); carboxyl is C7 Gent_ \ nsu* \ \ DODDODa-- \ 0011010 {7} \ *7OC(CC^ECC^ECC^Z$4)/8O*5/5O*2/3=O \ 2,5-dihydroxybenzoic acid (gentisic acid); carboxyl is C7 2,3HOBz_ \ nsu* \ \ DOODDDa-- \ 0001110 {7} \ *7OC(CC^ZCC^ZCC^Z$4)/6O*3/5O*2/3=O \ 2,3-dihydroxybenzoic acid; carboxyl is C7 Cin_ \ nsu* \ \ DDDDDDDDa-- \ 011111110 {9} \ *OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O \ cinnamic acid (E-3-phenylprop-2-enoic); atom numbering is traditional (C1 is in a benzene ring) pCoum_ \ nsu* \ \ DDDODDDDa-- \ 011011110 {9} \ *9OCC=^EC(CC^ZCC^ECC^Z$4)/9O*4/3=O \ p-coumaric acid (E-3-(4-hydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring) mCoum_ \ nsu* \ \ DDODDDDDa-- \ 010111110 {9} \ *9OCC=^EC(CC^ECC^ZCC^Z$4)/8O*3/3=O \ m-coumaric acid (E-3-(3-hydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring) oCoum_ \ nsu* \ \ DODDDDDDa-- \ 001111110 {9} \ *9OCC=^EC(CC^ECC^ZCC^Z$4)/7O*2/3=O \ o-coumaric acid (E-3-(2-hydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring) Caf_ \ nsu* \ \ DDOODDDDa-- \ 010011110 {9} \ *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O \ caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic) ; atom numbering is traditional (C1 is in a benzene ring) Fer_ \ nsu* \ \ DDxODDDDad-- \ 0100111103 {9} \ *9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8OC/3=O \ ferulic acid (E-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic) ; atom numbering is traditional (C1 is in a benzene ring) Sin_ \ nsu* \ \ DDxOxDDDadd-- \ 01000111033 {9} \ *9OCC=^EC(CC^ECC^ZCC^E$4)/10OC/9O*4/8OC/3=O \ sinapic/sinapinic acid (E-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic) ; atom numbering is traditional (C1 is in a benzene ring) Ors_ \ nsu* \ \ DODODDad-- \ 00101003 {7} \ @orsellinic~ \ 2,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7 Polygalacic_ \ nsu* \ \ dooddddddddDDddoddddddoddddadd-- \ 211012201021002101202223333033 {2,3,16,23,28} \ @polygalacic~ \ polygalacic acid (olean-12-en-2b,3b,16a,23-tetrol-28-oic acid), atom numbering: http://patentimages.storage.googleapis.com/EP2011517A1/imgf0003.png Oleanolic_ \ nsu* \ \ ddoddddddddDDddddddddddddddadd-- \ 221012201021002201202233333033 {3,28} \ @oleanolic~ \ oleanolic/oleanic acid (olean-12-en-3b-ol-28-oic acid) (http://en.wikipedia.org/wiki/Oleanolic_acid) Glycyrrhetic_ \ nsu* \ \ ddodddddddxDDdddddddddddddddda-- \ 221012201001002201202223333330 {3,30} \ @glycerrhetic~ \ enoxolone; glycyrrhetic, glycyrrhetinic (11-oxoolean-12-en-3b-ol-30-oic) acid (http://en.wikipedia.org/wiki/Glycyrrhetinic_acid) Diosgenin_ \ nsu* \ \ ddodDDddddddddddddddddddddd-- \ 221201211022012113313022123 {3} \ @diosgenin~ \ 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 Hederagenin_ \ nsu* \ \ ddoddddddddDDdddddddddoddddadd-- \ 221012201021002201202223333033 {3,23,28} \ @hederagenin~ \ 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 Echinocystic_ \ nsu* \ \ ddoddddddddDDddodddddddddddadd-- \ 221012201021002101202233333033 {3,16,28} \ @echinocystic~ \ echinocystic acid (olean-12-en-3b,16a-diol-28-oic acid) Steviol_ \ nsu* \ \ ddddddddddddoddDDdad-- \ 22201220102202202303 {13,19} \ @steviol~ \ steviol ((5b,8a,9b,10a,13a)-13-hydroxykaur-16-en-18-oic acid) SoyasapogenolB_ \ nsu* \ \ ddoddddddddDDddddddddododddddd-- \ 221012201021002201202132333333 {3,22,24} \ @soyasapogenol_B~ \ soyasapogenol B (olean-12-en-3b,22b,24-triol) Protopanaxadiol20s_ \ nsu* \ \ ddoddddddddodddddddodddDDddddd-- \ 221012201021102213303221033333 {3,12,20} \ @20S-protopanaxadiol~ \ 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 Solanidine_ \ nsu* \ \ ddodDDddddddddddddddddddddd-- \ 221201211022012113313122123 {3} \ @solanidine~ \ solanidine (solanid-5-en-3b-ol), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0735821098800046-fx1.gif Protopanaxatriol20s_ \ nsu* \ \ ddoddodddddodddddddodddDDddddd-- \ 221011201021102213303221033333 {3,6,12,20} \ @20S-protopanaxatriol~ \ 20S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol) SoyasapogenolA_ \ nsu* \ \ ddoddddddddDDdddddddoododddddd-- \ 221012201021002201201132333333 {3,21,22,24} \ @soyasapogenol_A~ \ soyasapogenol A (olean-12-en-3b,21b,22b,24-tetrol) Menthiafolic_ \ nsu \ \ aDDddoDDdd-- \ 0012201233 {1} \ @menthiafolic~ \ menthiafolic acid (6-hydroxy-2,6-dimethyl-octa-2E,7-dienoic acid), can be R/S at C6 Catalpol_ \ nsu* \ \ o.DDdoxxdo-- \ 1011111012 {1,6,10} \ @catalpol~ \ catalpol aglycon (as in Pubchem, hydroxy function at 1,6,10; atom 2 is O) Quercetin_ \ nsu* \ \ .DOxODODDDDDOODD-- \ 0000010100010011 {3,5,7,53,54} \ @quercetin~ \ 3,5,7,3',4'-pentahydroxyflavone; (atom 1 is O, "4a" is 9, "8a" is 10, phenyl ring is 11-16) https://www.researchgate.net/profile/Katarzyna_Lemanska/publication/11763389/figure/fig5/AS:649141365506048@1531778770095/Chemical-structure-and-atom-numbering-of-the-hydroxyflavones-taking-quercetin.png Kaempferol_ \ nsu* \ \ .DOxODODDDDDDODD-- \ 0000010100011011 {3,5,7,54} \ @kaempferol~ \ 3,5,7,4'-tetrahydroxyflavone (atom 1 is O) Myricetin_ \ nsu* \ \ .DOxODODDDDDOOOD-- \ 0000010100010001 {3,5,7,53,54,55} \ @myricetin~ \ 3,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O) Cyanidin_ \ nsu* \ \ .DODODODDDDDOODD-- \ 0001010100010011 {3,5,7,53,54} \ @cyanidin~ \ 3,3',4',5,7-pentahydroxyflavylium (atom 1 is O) Apigenin_ \ nsu* \ \ .DDxODODDDDDDODD-- \ 0010010100011011 {5,7,54} \ @apigenin~ \ 5,7,4'-trihydroxyflavone (atom 1 is O) Luteolin_ \ nsu* \ \ .DDxODODDDDDOODD-- \ 0010010100010011 {5,7,53,54} \ @luteolin~ \ 5,7,3',4'-tetrahydroxyflavone (atom 1 is O) Me_ \ mva* \ alk \ o-- \ 3 \ *OC \ methanol Et_ \ mva* \ alk \ od-- \ 23 \ *OCC \ ethanol Pr_ \ mva* \ alk \ odd-- \ 223 \ *OCCC \ propanol iPr_ \ mva* \ alk \ odd-- \ 133 \ *OCC/3C \ isopropanol Bu_ \ mva* \ alk \ oddd-- \ 2223 \ *OCCCC \ butanol tBu_ \ mva* \ alk \ oddd-- \ 0333 \ *OCC/3C/3C \ tret-butanol Pe_ \ mva* \ alk \ odddd-- \ 22223 \ *OCCCCC \ pentanol Hx_ \ mva* \ alk \ oddddd-- \ 222223 \ *OCCCCCC \ hexanol Hp_ \ mva* \ alk \ odddddd-- \ 2222223 \ *OCCCCCCC \ heptanol Oc_ \ mva* \ alk \ oddddddd-- \ 22222223 \ *OCCCCCCCC \ octanol Nn_ \ mva* \ alk \ odddddddd-- \ 222222223 \ *OCCCCCCCCC \ nonanol Dec_ \ mva* \ alk \ oddddddddd-- \ 2222222223 \ *OCCCCCCCCCC \ decanol Und_ \ mva* \ alk \ odddddddddd-- \ 22222222223 \ *OCCCCCCCCCCC \ undecanol Dod_ \ mva* \ alk \ oddddddddddd-- \ 222222222223 \ *OCCCCCCCCCCCC \ dodecanol Phyt_ \ mva* \ alk \ oddddddddddddddddddd-- \ 22122212221222133333 \ *OCCC^XCCCC^XCCCC^XCCCCC/5C/9C/13C/17C \ phytanol (3,7,11,15-tetramethyl-hexadecanol); E20, R,S-configurations unknown 16HOPhyt_ \ nsu* \ alk \ oddddddddddddddodddd-- \ 22122212221222123333 \ *1OCCC^XCCCC^XCCCC^XCCCC^XC/5C/9C/13C/17C/18O*16 \ 3,7,11,15-tetramethyl-hexadecan-1,16-diol; E20, R,S-configurations unknown Fo_ \ mva* \ \ a-- \ 0 \ *OC=O \ formic acid; C1:0 Ac_ \ mva* \ \ ad-- \ 03 \ *OCC/3=O \ acetic acid; C2:0 Pp_ \ mva* \ \ add-- \ 023 \ *OCCC/3=O \ propanoic acid; C3:0 But_ \ mva* \ lip \ addd-- \ 0223 \ *OCCCC/3=O \ butyric acid; C4:0 (former Br_) iBut_ \ mva* \ lip \ addd-- \ 0133 \ *OCCC/4C/3=O \ isobutyric acid; C4:0 Tig_ \ mva* \ lip \ aDDdd-- \ 00133 \ *OCC=^ECC/4C/3=O \ tiglic acid ((E)-2-methylbut-2-enoic acid); C5:1 Ang_ \ mva* \ lip \ aDDdd-- \ 00133 \ *OCC=^ZCC/4C/3=O \ angelic acid ((Z)-2-methylbut-2-enoic acid); C5:1 Vl_ \ mva* \ lip \ adddd-- \ 02223 \ *OCCCCC/3=O \ valeric acid; C5:0 SRDhpa_ \ nsu* \ lip \ aodod-- \ 01213 \ *1OC^SCC^RCC/4O*2/6O*4/3=O \ 2S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid); C5:0 RRDhpa_ \ nsu* \ lip \ aodod-- \ 01213 \ *1OC^RCC^RCC/4O*2/6O*4/3=O \ 2R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid); C5:0 iVl_ \ mva* \ lip \ adddd-- \ 02133 \ *OCCCC/5C/3=O \ isovaleric acid; C5:0 3HOiVl_ \ nsu* \ lip \ adodd-- \ 02033 \ *1OCCCC/5C/5O*3/3=O \ 3-hydroxy-isovaleric acid; C5:0 aiVl_ \ mva \ lip \ adddd-- \ 01233 \ *OCC^XCC/3=O/4C \ anteisovaleric acid (2-methyl-butyric acid); C5:0 3HOaiVl_ \ nsu \ lip \ adodd-- \ 01133 \ *OCC^XCC/3=O/4C/5O*3 \ 3S-hydroxy-anteisovaleric acid (2-methyl-butyric acid); C5:0 Hxo_ \ mva* \ lip \ addddd-- \ 022223 \ *OCCCCCC/3=O \ hexanoic acid; C6:0 3HOHxo_ \ nsu \ lip \ adoddd-- \ 021223 \ *1OCCC^XCCC/5O*3/3=O \ 3-hydroxy-hexanoic acid; C6:0 5HOiHxo_ \ nsu \ lip \ adddod-- \ 022123 \ *1OCC^XCCC/7O*5/5C/3=O \ 5-hydroxy-isohexanoic acid; C6:0 ;6HOiHxo_ \ nsu \ lip \ addddo-- \ 022132 \ *1OCCCC^XC/8O*6/6C/3=O \ 6-hydroxy-isohexanoic acid; C6:0; the same as 5-hydroxy-isohexanoic acid 2HOaiHxo_ \ nsu \ lip \ adoddd-- \ 011233 \ *1OCC^XC^XCC/5C/4O*2/3=O \ 2-hydroxy-3-methyl-pentanoic acid; C6:0, R/S-configuration at C3 is unknown 4HOaiHxo_ \ nsu \ lip \ adoddd-- \ 021133 \ *1OCCC^XC^XC/6O*4/5C/3=O \ 4-hydroxy-3-methyl-pentanoic acid; C6:0, R/S-configuration at C3 is unknown Hpo_ \ mva* \ lip \ adddddd-- \ 0222223 \ *OCCCCCCC/3=O \ heptanoic acid; C7:0 Oco_ \ mva* \ lip \ addddddd-- \ 02222223 \ *OCCCCCCCC/3=O \ octanoic acid; C8:0 3HOOco_ \ nsu \ lip \ adoddddd-- \ 02122223 \ *1OCCC^XCCCCC/5O*3/3=O \ 3-hydroxy-octanoic acid; C8:0 Nno_ \ mva* \ lip \ adddddddd-- \ 022222223 \ *OCCCCCCCCC/3=O \ pelargonic acid (nonanoic acid); C9:0 8HONno_ \ nsu \ lip \ addddddod-- \ 022222213 \ *1OCCCCCCCCC/10O*8/3=O \ 8-hydroxy-nonanoic acid; C9:0 9HONno_ \ nsu* \ lip \ adddddddo-- \ 022222222 \ *1OCCCCCCCCC/11O*9/3=O \ 9-hydroxy-nonanoic acid; C9:0 Dco_ \ mva* \ lip \ addddddddd-- \ 0222222223 \ *OCCCCCCCCCC/3=O \ capric acid (decanoic acid); C10:0 3HODco_ \ nsu \ lip \ adoddddddd-- \ 0212222223 \ *1OCCC^XCCCCCCC/5O*3/3=O \ 3-hydroxy-decanoic acid; C10:0 9HObDco_ \ nsu \ lip \ adddddddod-- \ 0????????2 \ *1OCCCCCCCC^XC/11O*9/?C \ branched 9-hydroxy-decanoic acid; C10:0, branching position unknown. WURCS is for ?-methyl-8-hydroxy-nonanoic acid Dce_ \ mva* \ lip \ adddddddDD-- \ 0222222212 \ *OCCCCCCCCC=C \ dec-9-enoic acid; C10:1{9} C10={2}_ \ mva* \ lip \ aDDddddddd-- \ 0112222223 \ *OC=^XCCCCCCCCCCC/3=O \ dec-2-enoic acid; C10:1{2} Udo_ \ mva* \ lip \ adddddddddd-- \ 02222222223 \ *OCCCCCCCCCCC/3=O \ undecanoic acid; C11:0 Lau_ \ mva* \ lip \ addddddddddd-- \ 022222222223 \ *OCCCCCCCCCCCC/3=O \ lauric acid (dodecanoic acid); C12:0 2HOLau_ \ nsu \ lip \ aodddddddddd-- \ 012222222223 {1,2} \ *1OCC^XCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-dodecanoic acid; C12:0 3HOLau_ \ nsu \ lip \ adoddddddddd-- \ 021222222223 \ *1OCCC^XCCCCCCCCC/5O*3/3=O \ 3-hydroxy-dodecanoic acid; C12:0 11HOLau_ \ nsu \ lip \ adddddddddod-- \ 022222222213 \ *1OCCCCCCCCCCC^XC/5O*3/3=O \ 11-hydroxy-dodecanoic acid; C12:0 C12={5}_ \ mva* \ lip \ adddDDdddddd-- \ 022211222223 \ *OCCCCC=^XCCCCCCC/3=O \ dodec-5-enoic acid; C12:1 C12={6}_ \ mva* \ lip \ addddDDddddd-- \ 022221122223 \ *OCCCCCC=^XCCCCCC/3=O \ dodec-6-enoic acid; C12:1 C12={t6}_ \ mva* \ lip \ addddDDddddd-- \ 022221122223 \ *OCCCCCC=^ECCCCCC/3=O \ dodec-6E-enoic acid; C12:1 C13_ \ mva* \ lip \ adddddddddddd-- \ 0222222222223 \ *OCCCCCCCCCCCCC/3=O \ tridecanoic acid; C13:0 iC13_ \ mva* \ lip \ adddddddddddd-- \ 0222222222133 \ *OCCCCCCCCCCCC/13C/3=O \ iso-tridecanoic acid; C13:0 2HOC13_ \ nsu \ lip \ aoddddddddddd-- \ 0122222222223 \ *1OCC^XCCCCCCCCCCC/4O*3/3=O \ 2-hydroxy-tridecanoic acid; C13:0 3HOC13_ \ nsu \ lip \ adodddddddddd-- \ 0212222222223 \ *1OCCC^XCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-tridecanoic acid; C13:0 3HOiC13_ \ nsu \ lip \ adodddddddddd-- \ 0212222222133 \ *1OCCC^XCCCCCCCCC/13C/5O*3/3=O \ 3-hydroxy-iso-tridecanoic acid; C13:0 C13={6}_ \ mva* \ lip \ addddDDdddddd-- \ 0222211222223 \ *OCCCCCC=^XCCCCCCC/3=O \ tridec-6-enoic acid; C13:1 Myr_ \ mva* \ lip \ addddddddddddd-- \ 02222222222223 \ *OCCCCCCCCCCCCCC/3=O \ myristic acid (tetradecanoic acid); C14:0 2HOMyr_ \ nsu \ lip \ aodddddddddddd-- \ 01222222222223 {1,2} \ *1OCC^XCCCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-tetradecanoic acid; C14:0 3HOMyr_ \ nsu \ lip \ adoddddddddddd-- \ 02122222222223 \ *1OCCC^XCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-tetradecanoic acid; C14:0 3oxoMyr_ \ mva* \ lip \ addddddddddddd-- \ 02022222222223 \ *OCCCCCCCCCCCCCC/5=O/3=O \ 3-oxo-tetradecanoic acid; C14:0 2,3HOiMyr_ \ nsu \ lip \ aooddddddddddd-- \ 01122222222133 \ *1OCC^XC^XCCCCCCCCCC/14C/5O*3/4O*2/3=O \ 2,3-dihydroxy-iso-tetradecanoic acid; C14:0, R/S-configuration at C3 is unknown 3HOiMyr_ \ nsu \ lip \ adoddddddddddd-- \ 02122222222133 \ *1OCCC^XCCCCCCCCCC/14C/5O*3/3=O \ 3-hydroxy-iso-tetradecanoic acid; C14:0 3HOC14={c4}_ \ nsu \ lip \ adoDDddddddddd-- \ 02122222222223 \ *1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-tetradec-4Z-enoic acid; C14:1 C14={5}_ \ mva* \ lip \ adddDDdddddddd-- \ 02221122222223 \ *OCCCCC=^XCCCCCCCCC/3=O \ tetradec-5-enoic acid; C14:1 C14={6}_ \ mva* \ lip \ addddDDddddddd-- \ 02222112222223 \ *OCCCCCC=^XCCCCCCCC/3=O \ tetradec-6-enoic acid; C14:1 C14={7}_ \ mva* \ lip \ adddddDDdddddd-- \ 02222211222223 \ *OCCCCCCC=^XCCCCCCC/3=O \ tetradec-7-enoic acid; C14:1 C14={8}_ \ mva* \ lip \ addddddDDddddd-- \ 02222221122223 \ *OCCCCCCCC=^XCCCCCC/3=O \ tetradec-8-enoic acid; C14:1 C15_ \ mva* \ lip \ adddddddddddddd-- \ 022222222222223 \ *OCCCCCCCCCCCCCCC/3=O \ pentadecanoic acid; C15:0 iC15_ \ mva* \ lip \ adddddddddddddd-- \ 022222222222133 \ *OCCCCCCCCCCCCCC/15C/3=O \ iso-pentadecanoic acid; C15:0 aiC15_ \ mva \ lip \ adddddddddddddd-- \ 022222222221233 \ *OCCCCCCCCCCCC^XCC/14C/3=O \ anteiso-pentadecanoic acid; C15:0 2HOC15_ \ nsu \ lip \ aoddddddddddddd-- \ 012222222222223 \ *1OCC^XCCCCCCCCCCCCC/4O*3/3=O \ 2-hydroxy-pentadecanoic acid; C15:0 3HOC15_ \ nsu \ lip \ adodddddddddddd-- \ 021222222222223 \ *1OCCC^XCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-pentadecanoic acid; C15:0 3HOiC15_ \ nsu \ lip \ adodddddddddddd-- \ 021222222222133 \ *1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O \ 3-hydroxy-iso-pentadecanoic acid; C15:0 3,4HOiC15_ \ nsu \ lip \ adooddddddddddd-- \ 021122222222133 \ *1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O \ 3,4-dihydroxy-iso-pentadecanoic acid; C15:0; R/S-configuration at C4 is unknown C15={5}_ \ mva* \ lip \ adddDDddddddddd-- \ 022211222222223 \ *OCCCCC=^XCCCCCCCCCC/3=O \ pentadec-5-enoic acid; C15:1{5} C15={6}_ \ mva* \ lip \ addddDDdddddddd-- \ 022221122222223 \ *OCCCCCC=^XCCCCCCCCC/3=O \ pentadec-6-enoic acid; C15:1{6} Pam_ \ mva* \ lip \ addddddddddddddd-- \ 0222222222222223 \ *OCCCCCCCCCCCCCCCC/3=O \ palmitic acid (hexadecanoic acid); C16:0 aiPam_ \ mva \ lip \ addddddddddddddd-- \ 0222222222221233 \ *OCCCCCCCCCCCCC^XCC/15C/3=O \ anteisopalmitic acid; C16:0 iPam_ \ mva* \ lip \ addddddddddddddd-- \ 0222222222222133 \ *OCCCCCCCCCCCCCCC/16C/3=O \ isopalmitic acid; C16:0 dPam_ \ mva* \ lip \ adddddddDDdddddd-- \ 0222222211222123 \ *OCCCCCCCCC=^XCCCCCCC/3=O \ palmitoleic acid (hexadecenoic acid); C16:1{9}, E,Z-configuration unknown cdPam_ \ mva* \ lip \ adddddddDDdddddd-- \ 0222222211222223 \ *OCCCCCCCCC=^ZCCCCCCC/3=O \ cis-palmitoleic (hexadecenoic) acid; C16:1{9Z} 2HOPam_ \ nsu \ lip \ aodddddddddddddd-- \ 0122222222222223 {1,2} \ *1OCC^XCCCCCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-hexadecanoic acid; C16:0 3HOPam_ \ nsu \ lip \ adoddddddddddddd-- \ 0212222222222223 \ *1OCCC^XCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-hexadecanoic acid; C16:0 15HOPam_ \ nsu \ lip \ adddddddddddddod-- \ 0222222222222213 \ *1OCCCCCCCCCCCCCCCC/17O*15/3=O \ 15-hydroxy-hexadecanoic acid; C16:0 16HOPam_ \ nsu* \ lip \ addddddddddddddo-- \ 0222222222222222 \ *1OCCCCCCCCCCCCCCCCO*16/3=O \ 16-hydroxy-hexadecanoic acid; C16:0 15,16HOPam_ \ nsu \ lip \ adddddddddddddoo-- \ 0222222222222212 \ *1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O \ 15,16-dihydroxy-hexadecanoic acid; C16:0 2,15,16HOPam_ \ nsu \ lip \ aoddddddddddddoo-- \ 0122222222222212 {1,2} \ *1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O \ 2,15,16-trihydroxy-hexadecanoic acid; C16:0; R/S-configuration at C15 is unknown Jal_ \ nsu* \ lip \ adddddddddoddddd-- \ 0222222222122223 \ *1OCCCCCCCCCCC^SCCCCC/13O*11/3=O \ jalapinolic acid (11S-hydroxy-hexadecanoic acid); C16:0 2b14b1Pam_ \ mva* \ lip \ addddddddddddddd-- \ 0121222222222333 \ *OCC^XCC^XCCCCCCCCCC/6C/4C/3=O \ 2,4-dimethyl-tetradecanoic acid; C16:0, R,S-configurations unknown 2HOC16={t3}_ \ nsu \ lip \ aoDDdddddddddddd-- \ 0111222222222223 {1,2} \ *1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-trans-3-hexadecenoic acid; C16:1{3E} C16={5}_ \ mva* \ lip \ adddDDdddddddddd-- \ 0222112222222223 \ *OCCCCC=^XCCCCCCCCCCC/3=O \ hexadec-5-enoic acid; C16:1{5} C16={6}_ \ mva* \ lip \ addddDDddddddddd-- \ 0222211222222223 \ *OCCCCCC=^XCCCCCCCCCC/3=O \ hexadec-6-enoic acid; C16:1{6} C16={11}_ \ mva* \ lip \ adddddddddDDdddd-- \ 0222222222112223 \ *OCCCCCCCCCCC=^XCCCCC/3=O \ hexadec-11-enoic acid; C16:1{11} C16={t2,c9}_ \ mva* \ lip \ aDDdddddDDdddddd-- \ 0112222211222223 \ *OCC=^ECCCCCCC=^ZCCCCCCC/3=O \ trans-2-cis-9-hexadecadienoic acid; C16:2{2E,9Z} C16={?,?}_ \ mva* \ lip \ a???????????????-- \ 0??????????????3 \ @C16{=,=} \ hexadecadienoic acid; C16:2, bond positions and E,Z-configurations unknown C16={t2,t4,c9}_ \ mva* \ lip \ aDDDDdddDDdddddd-- \ 0111122211222223 \ *OCC=^ECC=^ECCCCC=^ZCCCCCCC/3=O \ trans-2,4-cis-9-hexadecatrienoic acid; C16:3{2E,4E,9Z} C16={c7,c10,c13}_ \ mva* \ lip \ adddddDDdDDdDDdd-- \ 0222221121121123 \ *OCCCCCCC=^ZCCC=^ZCCC=^ZCCC/3=O \ cis-7,10,13-hexadecatrienoic acid; C16:3{7Z,10Z,13Z} C16={?,?,?}_ \ mva* \ lip \ a???????????????-- \ 0??????????????3 \ @C16{=,=,=} \ hexadecatrienoic acid; C16:3, bond positions and E,Z-configurations unknown 15HOC16={?}_ \ nsu \ lip \ a?????????????od-- \ 0?????????????13 \ @C16{=} \ 15-hydroxy-hexadecenoic acid; C16:1, bond position and E,Z-configuration unknown 15HOC16={?,?}_ \ nsu \ lip \ a?????????????od-- \ 0?????????????13 \ @C16{=,=} \ 15-hydroxy-hexadecadienoic acid; C16:2, bond positions and E,Z-configurations unknown Mar_ \ mva* \ lip \ adddddddddddddddd-- \ 02222222222222223 \ *OCCCCCCCCCCCCCCCCC/3=O \ margaric acid (heptadecanoic acid); C17:0 aiMar_ \ mva \ lip \ adddddddddddddddd-- \ 02222222222221233 \ *OCCCCCCCCCCCCCCC^XCC/16C/3=O \ anteiso-heptadecanoic acid; C17:0 2HOMar_ \ nsu \ lip \ aoddddddddddddddd-- \ 01222222222222223 \ *1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O \ 2-hydroxy-margaric acid; C17:0 3HOMar_ \ nsu \ lip \ adodddddddddddddd-- \ 02122222222222223 \ *1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-heptadecanoic acid; C17:0 3HOiMar_ \ nsu \ lip \ adodddddddddddddd-- \ 02122222222222133 \ *1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O \ 3-hydroxy-iso-heptadecanoic acid; C17:0 C17={5}_ \ mva* \ lip \ adddDDddddddddddd-- \ 02221122222222223 \ *OCCCCC=^XCCCCCCCCCCCC/3=O \ heptadec-5-enoic acid; C17:1{5} C17={6}_ \ mva* \ lip \ addddDDdddddddddd-- \ 02222112222222223 \ *OCCCCCC=^XCCCCCCCCCCC/3=O \ heptadec-6-enoic acid; C17:1{6} Ste_ \ mva* \ lip \ addddddddddddddddd-- \ 022222222222222223 \ *OCCCCCCCCCCCCCCCCCC/3=O \ stearic acid (octadecanoic acid); C18:0 2HOSte_ \ nsu \ lip \ aodddddddddddddddd-- \ 012222222222222223 {1,2} \ *1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-stearic acid; C18:0 3HOSte_ \ nsu \ lip \ adoddddddddddddddd-- \ 021222222222222223 \ *1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-stearic acid; C18:0 17HOSte_ \ nsu \ lip \ adddddddddddddddod-- \ 022222222222222213 \ *1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O \ 17-hydroxy-stearic acid; C18:0 18HOSte_ \ nsu* \ lip \ addddddddddddddddo-- \ 022222222222222222 \ *1OCCCCCCCCCCCCCCCCCC/20O*18/3=O \ 18-hydroxy-stearic acid; C18:0 9,10,17HOSte_ \ nsu \ lip \ adddddddooddddddod-- \ 022222221122222213 \ *1OCCCCCCCC^XC^XCCCCCCC^XCC/11O*9/12O*10/19O*17/3=O \ 9,10,17-trihydroxy-stearic acid; C18:0, R/S-configuration at 9,10 unknown C18={5}_ \ mva* \ lip \ adddDDdddddddddddd-- \ 022211222222222223 \ *OCCCCC=^XCCCCCCCCCCCCC/3=O \ octadec-5-enoic acid; C18:1{5} C18={6}_ \ mva* \ lip \ addddDDddddddddddd-- \ 022221122222222223 \ *OCCCCCC=^XCCCCCCCCCCCC/3=O \ octadec-6-enoic acid; C18:1{6} 17HOC18={c9,c12,c15}_ \ mva \ lip \ adddddddDDdDDdDDod-- \ 022222221121121113 \ *OCCCCCCCCC=^ZCCC=^ZCCC=^ZCCC/19O*17/3=O \ 17-hydroxy-9Z,12Z,15Z-octadecatrienoic acid; C18:3{9Z,12Z,15Z} 17HOC18={?}_ \ nsu \ lip \ a???????????????od-- \ 0???????????????13 \ @C18{=} \ 17-hydroxy-octadecenoic acid; C18:1, bond position and E,Z-configuration unknown 17HOC18={?,?}_ \ nsu \ lip \ a???????????????od-- \ 0???????????????13 \ @C18{=,=} \ 17-hydroxy-octadecadienoic acid; C18:2, bond positions and E,Z-configurations unknown Ole_ \ mva* \ lip \ adddddddDDdddddddd-- \ 022222221122222223 \ *OCCCCCCCCC=^ZCCCCCCCCC/3=O \ oleic acid (cis-9-octadecenoic acid); C18:1{9Z} C18c{9,11}_ \ mva* \ lip \ addddddddddddddddd-- \ 022222221212222223 \ *OCCCCCCCCCCCCCCCCC/12C$11/3=O \ cyclo-9,11-octadecanoic acid; C18:c{9} 17HOOle_ \ nsu \ lip \ adddddddDDddddddod-- \ 022222221122222213 \ *1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O \ 17-hydroxy-cis-9-octadecenoic acid; C18:1{9Z} 18HOOle_ \ nsu* \ lip \ adddddddDDdddddddo-- \ 022222221122222222 \ *1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O \ 18-hydroxy-cis-9-octadecenoic acid; C18:1{9Z} Ricn_ \ nsu* \ lip \ adddddddDDdodddddd-- \ 022222221121222223 \ *1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O \ ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid); C18:1{9Z} C18={t9}_ \ mva* \ lip \ adddddddDDdddddddd-- \ 022222221122222223 \ *OCCCCCCCCC=^ECCCCCCCCC/3=O/ \ trans-9-octadecenoic acid; C18:1{9E} Vac_ \ mva* \ lip \ adddddddddDDdddddd-- \ 022222222211222223 \ *OCCCCCCCCCCC=^XCCCCCCC/3=O \ vaccenic acid (11-octadecenoic acid); C18:1{11} cVac_ \ mva* \ lip \ adddddddddDDdddddd-- \ 022222222211222223 \ *OCCCCCCCCCCC=^ZCCCCCCC/3=O \ cis-vaccenic (cis-11-octadecenoic) acid; C18:1{11Z} Lin_ \ mva* \ lip \ adddddddDDdDDddddd-- \ 022222221121122223 \ *OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/ \ linoleic acid (cis,cis-9,12-octadecadienoic acid); C18:2{9Z,12Z} 17HOLin_ \ mva \ lip \ adddddddDDdDDdddod-- \ 022222221121122213 \ *OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/ \ 17-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid); C18:2{9Z,12Z} aLnn_ \ mva* \ lip \ adddddddDDdDDdDDdd-- \ 022222221121121123 \ *OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/ \ (9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid); C18:3{9,12,15} gLnn_ \ mva* \ lip \ addddDDdDDdDDddddd-- \ 022221121121122223 \ *OCCCCCC=^XCCC=^XCCC=^XCCCCCC/3=O/ \ (6,9,12)-linolenic acid (6,9,12-octadecatrienoic acid); C18:3{6,9,12} eSte_ \ mva* \ lip \ adddddddDDDDDDdddd-- \ 022222221111112223 \ *OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/ \ eleostearic acid (9,11,13-octadecatrienoic acid); C18:3{9,11,13} C18={?}_ \ mva* \ lip \ a?????????????????-- \ 0????????????????3 \ @C18{=} \ octadecenoic acid; C18:1, bond position and E,Z-configuration unknown C18={t2,t4,t6,c11}_ \ mva* \ lip \ aDDDDDDdddDDdddddd-- \ 011111122211222223 \ *OCC=^ECC=^ECC=^ECCCCC=^ZCCCCCCC/3=O/ \ 2,4,6-trans-11-cis-octadecatetraenoic acid; C18:4{2E,4E,6E,11Z} C18={t5,t8,t11,t14}_ \ mva* \ lip \ adddDDdDDdDDdDDddd-- \ 022211211211211223 \ *OCCCCC=^ECCC=^ECCC=^ECCC=^ECCCC/3=O/ \ trans-5,8,11,14-octadecatetraenoic acid; C18:4{5E,8E,11E,14E} C18={?,?,?,?}_ \ mva* \ lip \ a?????????????????-- \ 0????????????????3 \ @C18{=,=,=,=} \ octadecatetraenoic acid; C18:4, bond positions and E,Z-configurations unknown 2HOC18={t3}_ \ nsu \ lip \ aoDDdddddddddddddd-- \ 011122222222222223 {1,2} \ *1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-trans-3-octadecenoic acid; C18:1{3E} C19_ \ mva* \ lip \ adddddddddddddddddd-- \ 0222222222222222223 \ *OCCCCCCCCCCCCCCCCCCC/3=O \ nonadecanoic acid; C19:0 C19c{9,11}_ \ mva* \ lip \ adddddddddddddddddd-- \ 0222222212122222223 \ *OCCCCCCCCCCCCCCCCCC/12C$11/3=O \ 9,11-cyclo-nonadecanoic acid; C19:c{9} 10b1C19_ \ mva \ lip \ adddddddddddddddddd-- \ 0222222221222222233 \ *OCCCCCCCCCC^XCCCCCCCC/12C/3=O \ tuberculostearic acid (10-methyl-octadecanoic acid); C19:0 Ach_ \ mva* \ lip \ addddddddddddddddddd-- \ 02222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCC/3=O \ arachidic acid (icosanoic acid); C20:0 2HOAch_ \ nsu \ lip \ aodddddddddddddddddd-- \ 01222222222222222223 \ *1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O \ 2-hydroxy-icosanoic acid; C20:0 3HOAch_ \ nsu \ lip \ adoddddddddddddddddd-- \ 02122222222222222223 \ *1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-icosanoic acid; C20:0 d2Ach_ \ mva* \ lip \ addddddDDdDDdddddddd-- \ 02222221121122222223 \ *OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O \ 8,11-icosadienoic acid; C20:2{8,11} d3Ach_ \ mva* \ lip \ adddDDdDDdDDdddddddd-- \ 02221121121122222223 \ *OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O \ 5,8,11-icosatrienoic acid; 20:3{5,8,11} d4Ach_ \ mva* \ lip \ adddDDdDDdDDdDDddddd-- \ 02221121121121122223 \ *OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O \ arachidonic acid (5,8,11,14-icosatetraenoic acid); 20:4{5,8,11,14} 9b1Ach_ \ mva \ lip \ addddddddddddddddddd-- \ 02222222122222222233 \ *OCCCCCCCCC^XCCCCCCCCCC/11C/3=O \ 9-methyl-nonadecanoic acid; C20:0 Hico_ \ mva* \ lip \ adddddddddddddddddddd-- \ 022222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCC/3=O \ henicosanoic acid; C21:0 Beh_ \ mva* \ lip \ addddddddddddddddddddd-- \ 0222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCC/3=O \ behenic acid (docosanoic); C22:0 2HOBeh_ \ nsu \ lip \ aodddddddddddddddddddd-- \ 0122222222222222222223 {1,2} \ *1OCC^XCCCCCCCCCCCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-docosanoic acid; C22:0 3HOBeh_ \ nsu \ lip \ adoddddddddddddddddddd-- \ 0212222222222222222223 \ *1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-docosanoic acid; C22:0 13HOBeh_ \ nsu \ lip \ adddddddddddoddddddddd-- \ 0222222222221222222223 \ *1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O \ 13-hydroxy-docosanoic acid; C22:0 17HOBeh_ \ nsu \ lip \ adddddddddddddddoddddd-- \ 0222222222222222122223 \ *1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O \ 17-hydroxy-docosanoic acid; C22:0 2b14b1C22={t2}_ \ mva \ lip \ aDDddddddddddddddddddd-- \ 0011222222222222222333 \ *OCC=^ECC^XCCCCCCCCCCCCCCCC/6C/4C/3=O \ 2,4-dimethyl-eicos-2E-enoic acid; C22:1, can be R or S on C4 2b14b1C22={2}_ \ mva \ lip \ aDDddddddddddddddddddd-- \ 0011222222222222222333 \ *OCC=^XCC^XCCCCCCCCCCCCCCCC/6C/4C/3=O \ 2,4-dimethyl-eicos-2-enoic acid; C22:1, can be R or S on C4; E,Z-configuration unknown C23_ \ mva* \ lip \ adddddddddddddddddddddd-- \ 02222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCC/3=O \ tricosanoic acid; C23:0 C23={c14}_ \ mva* \ lip \ addddddddddddDDdddddddd-- \ 02222222222221122222223 \ *OCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O \ cis-14-tricosenoic acid; C23:1{14Z} Lig_ \ mva* \ lip \ addddddddddddddddddddddd-- \ 022222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ lignoceric acid (tetracosanoic acid); C24:0 2HOLig_ \ nsu \ lip \ aodddddddddddddddddddddd-- \ 012222222222222222222223 {1,2} \ *1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O \ 2-hydroxy-tetracosanoic acid; C24:0 Ner_ \ mva* \ lip \ adddddddddddddDDdddddddd-- \ 022222222222221122222223 \ *OCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O \ nervonic acid (cis-15-tetracosenoic acid); C24:1{15Z} 2HOC25_ \ nsu \ lip \ aoddddddddddddddddddddddd-- \ 0122222222222222222222223 \ *1OCC^XCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O \ 2-hydroxy-pentacosanoic acid; C25:0 C25={c16}_ \ mva* \ lip \ addddddddddddddDDdddddddd-- \ 0222222222222221122222223 \ *OCCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O \ cis-16-pentacosenoic acid; C25:1{16Z} Crt_ \ mva* \ lip \ addddddddddddddddddddddddd-- \ 02222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ cerotic acid (hexacosanoic acid); C26:0 2HOCrt_ \ nsu \ lip \ aodddddddddddddddddddddddd-- \ 01222222222222222222222223 \ *1OCC^XCCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O \ 2-hydroxy-hexacosanoic acid; C26:0 3HOCrt_ \ nsu \ lip \ adoddddddddddddddddddddddd-- \ 02122222222222222222222223 \ *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-hexacosanoic acid; C26:0 Ccr_ \ mva* \ lip \ adddddddddddddddddddddddddd-- \ 022222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ carboceric acid (heptacosanoic acid); C27:0 Phthi_ \ mva* \ lip \ aDDdddddddddddddddddddddddd-- \ 001121222222222222222223333 \ *OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O \ +C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid); C27:1{2} Mon_ \ mva* \ lip \ addddddddddddddddddddddddddd-- \ 0222222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ montanic acid (octacosanoic acid); C28:0 3HOMon_ \ nsu \ lip \ adoddddddddddddddddddddddddd-- \ 0212222222222222222222222223 \ *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-octacosanoic acid; C28:0 27HOMon_ \ nsu \ lip \ adddddddddddddddddddddddddod-- \ 0222222222222222222222222213 \ *1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O \ 27-hydroxy-octacosanoic acid; C28:0 27oxoMon_ \ nsu* \ lip \ adddddddddddddddddddddddddxd-- \ 0222222222222222222222222203 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O \ 27-oxo-octacosanoic acid; C28:0 Mel_ \ mva* \ lip \ addddddddddddddddddddddddddddd-- \ 022222222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ melissic acid (triacontanoic acid); C30:0 Mycolic_ \ nsu* \ lip \ adoddddddddddddddddddddddddddddd-- \ 01122222222222222322222222222223 \ *1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O \ corynomycolic acid (C32); mycolic acid (class: 2-tetradecyl-3-hydroxy-derivatives of fatty acids) Lacceroic_ \ mva* \ lip \ addddddddddddddddddddddddddddddd-- \ 02222222222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ lacceroic acid (dotriacontanoic acid); C32:0 3HOC32={19}_ \ nsu \ lip \ adodddddddddddddddDDdddddddddddd-- \ 02122222222222222211222222222223 \ *1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O \ 3-hydroxy-dotriacont-19-enoic acid; C32:1 Psyllic_ \ mva* \ lip \ adddddddddddddddddddddddddddddddd-- \ 022222222222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ psyllic acid (tritriacontanoic acid); C33:0 Geddic_ \ mva* \ lip \ addddddddddddddddddddddddddddddddd-- \ 0222222222222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ geddic acid (tetratriacontanoic acid); C34:0 Ceroplastic_ \ mva* \ lip \ adddddddddddddddddddddddddddddddddd-- \ 02222222222222222222222222222222223 \ *OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O \ ceroplastic acid (pentatriacontanoic acid); C35:0 ; some undescribed fatty acid: C16={5,9}_ where 16 - number of carbons, 5,9 - positions of double bonds ; see more in "Help" section under "Lipid base names". Gc_ \ nsu* \ lip \ ao-- \ 02 \ *1OCCO*2/3=O \ glycolic acid (2-hydroxyacetic acid) 3HOPro_ \ nsu* \ lip \ ado-- \ 022 \ *1OCCCO*3/3=O \ beta-lactic acid (3-hydroxypropanoic acid) Gro_A \ nsu \ lip \ aoo-- \ 012 {1,2} \ A2h \ glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac Lac_ \ nsu \ lip \ aod-- \ 013 {1,2} \ *1OCC^XO*2/4C/3=O \ lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac ;2HOPro_ \ nsu \ lip \ aod-- \ 013 {1,2} \ \ lactic acid (2-hydroxypropanoic acid) ;Cet \ tri \ opn \ \ \ \ 1-carboxyethyl (?); alias for Lac Hm_ \ nsu* \ \ A-- \ 2 \ *OCO* \ hydroxymethyl substituent (formic acetal; added for compatibility) Pyr_ \ nsu \ \ aAd-- \ 003 {2} \ *OC^XO*/3CO/6=O/3C \ pyruvic acetal (2-oxopropanoic acid acetal); substituent: 1-carboxyethylidene Et_N \ nsu* \ \ on-- \ 22 \ *1OCCN*2 \ 2-aminoethanol (ethanolamine) Aep_ \ nsu* \ \ adn-- \ 022 \ *1OPCCN*3/3O/3=O \ 2-amino-ethylphosphonic acid Cho_ \ nsu* \ \ odx-- \ 22? \ *OCCNC/5C/5C \ choline (2-(trimethylammonio)ethanol) Tau_ \ nsu* \ pep \ adn-- \ 022 {1} \ *1OSCCN*3/3=O/3=O \ taurine (2-aminoethanesulfonic acid) CetEt_N \ nsu \ \ oxnda-- \ 22130 {1,5} \ *1OCCNC^XCO*3/7=O/6C \ 2-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine]; alternative WURCS A2m_2*NCCO 2HOBut_ \ nsu \ lip \ aodd-- \ 0123 {1,2} \ *1OCC^XCC/4O*2/3=O \ 2-hydroxybutanoic acid 3HOBut_ \ nsu \ lip \ adod-- \ 0213 \ *1OCCC^XC/5O*3/3=O \ 3-hydroxybutanoic acid; D-3HO-butyric = (3R)-3HO-butyric 4HOBut_ \ nsu* \ lip \ addo-- \ 0222 \ *1OCCCCO*4/3=O \ 4-hydroxybutanoic acid ;2NBut_ \ nsu \ lip \ andd-- \ 0123 {1,2} \ \ 2-aminobutanoic acid; alias for Abu 2,4HOBut_ \ nsu \ lip \ aodo-- \ 0122 {1,2} \ *1OCC^XCCO*4/4O*2/3=O \ 2,4-dihydroxybutanoic acid (3d-glycero-tetronic acid) 3,4HOBut_ \ nsu \ lip \ adoo-- \ 0212 \ *1OCCC^XCO*4/5O*3/3=O \ 3,4-dihydroxybutanoic acid 3,5HOHex_ \ nsu* \ lip \ adodod-- \ 021213 \ *1OCCC^XCC^XC/7O*5/5O*3/3=O \ 3,5-dihydroxyhexanoic acid; general SS3,5HOHex_ \ nsu* \ lip \ adodod-- \ 021213 \ *1OCCC^SCC^SC/7O*5/5O*3/3=O \ 3S,5S-dihydroxyhexanoic acid \ XRR3,5HOHex_ phCer_-ol \ nsu* \ \ oddddddddddddddddododddddodddo-- \ 222222222222222221212222112333 \ @phthioceranol \ phthioceranol; HOCH2-(CH2)16-CHOH-CH2-CHOH-(CH2)4-CH(CH3)-CH(OCH3)-Et \ - Sph_ \ nsu* \ sph \ \ \ *1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 \ any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine) \ - SphC16_ \ nsu* \ sph \ onoDDddddddddddd-- \ 2111122222222223 \ *1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*2 \ hexadecasphingosine; hexadecasphingenine (2S,3R,4E-2-amino-4-hexadecene-1,3-diol) (4E-hexadecasphingenine) \ - SphC18_ \ nsu* \ sph \ onoDDddddddddddddd-- \ 211112222222222223 \ *1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2 \ sphingosine; sphingenine (2S,3R,4E-2-amino-4-octadecene-1,3-diol) (4E-sphingenine) \ - SphC20_ \ nsu* \ sph \ onoDDddddddddddddddd-- \ 21111222222222222223 \ *1OCC^SC^RC=^ECCCCCCCCCCCCCCCC/5O*3/4N*2 \ icosasphingosine; icosasphingenine (2S,3R,4E-2-amino-4-icosadecene-1,3-diol) (4E-icosasphingenine) \ - SphC22_ \ nsu* \ sph \ onoDDddddddddddddddddd-- \ 2111122222222222222223 \ *1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*2 \ sphingosine C22; sphingenine C22 \ - cis-Sph_ \ nsu* \ sph \ \ \ *1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2 \ any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine) \ - cis-SphC16_ \ nsu* \ sph \ onoDDddddddddddd-- \ 2111122222222223 \ *1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*2 \ cis-hexadecasphingosine; cis-hexadecasphingenine (2S,3R,4Z-2-amino-4-hexadecene-1,3-diol) (4Z-hexadecasphingenine) \ - cis-SphC18_ \ nsu* \ sph \ onoDDddddddddddddd-- \ 211112222222222223 \ *1OCC^SC^RC=^ZCCCCCCCCCCCCCC/5O*3/4N*2 \ cis-sphingosine; cis-sphingenine (2S,3R,4Z-2-amino-4-octadecene-1,3-diol) (4Z-sphingenine) \ - cis-SphC20_ \ nsu* \ sph \ onoDDddddddddddddddd-- \ 21111222222222222223 \ *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*2 \ cis-icosasphingosine; cis-icosasphingenine (2S,3R,4Z-2-amino-4-icosadecene-1,3-diol) (4Z-icosasphingenine) \ - cis-SphC22_ \ nsu* \ sph \ onoDDddddddddddddddddd-- \ 2111122222222222222223 \ *1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*2 \ cis-sphingosine C22; cis-sphingenine C22 \ - phSph_ \ nsu* \ sph \ \ \ *1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2 \ any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol) \ - phSphC16_ \ nsu* \ sph \ onoodddddddddddd-- \ 2111222222222223 \ *1OCC^SC^SC^RCCCCCCCCCCCC/6O*4/5O*3/4N*2 \ hexadecaphytosphingosine; hexadecaphytosphinganine (2S,3S,4R-2-amino-hexadecane-1,3,4-triol) \ - phSphC18_ \ nsu* \ sph \ onoodddddddddddddd-- \ 211122222222222223 \ *1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 \ phytosphingosine; phytosphinganine (2S,3S,4R-2-amino-octadecane-1,3,4-triol) \ - phSphC20_ \ nsu* \ sph \ onoodddddddddddddddd-- \ 21112222222222222223 \ *1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 \ icosaphytosphingosine; icosaphytosphinganine (2S,3S,4R-2-amino-icosadecane-1,3,4-triol) \ - phSphC22_ \ nsu* \ sph \ onoodddddddddddddddddd-- \ 2111222222222222222223 \ *1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*2 \ phytosphingosine C22; phytosphinganine C22 \ - Sphn_ \ nsu* \ sph \ \ \ *1OCC^SC^RCCCCCCCCCCC/5O*3/4N*2 \ any sphinganine (D-erythro- or D-threo-2-amino-1,3-diol C14-24) \ - SRSphnC16_ \ nsu* \ sph \ onoddddddddddddd-- \ 2112222222222223 \ *1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*2 \ SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol) \ XRSSphnC16_ SRSphnC18_ \ nsu* \ sph \ onoddddddddddddddd-- \ 211222222222222223 \ *1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2 \ SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol) \ XRSSphnC18_ SRSphnC20_ \ nsu* \ sph \ onoddddddddddddddddd-- \ 21122222222222222223 \ *1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*2 \ SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol) \ XRSSphnC20_ SRSphnC22_ \ nsu* \ sph \ onoddddddddddddddddddd-- \ 2112222222222222222223 \ *1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 \ SR-sphinganine C22 \ XRSSphnC22_ RRSphnC16_ \ nsu* \ sph \ onoddddddddddddd-- \ 2112222222222223 \ *1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*2 \ RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol) \ XSSSphnC16_ RRSphnC18_ \ nsu* \ sph \ onoddddddddddddddd-- \ 211222222222222223 \ *1OCC^RC^RCCCCCCCCCCCCCCC/5O*3/4N*2 \ RR-sphinganine (D-threo-2-amino-1,3-octadecanediol) \ XSSSphnC18_ RRSphnC20_ \ nsu* \ sph \ onoddddddddddddddddd-- \ 21122222222222222223 \ *1OCC^RC^RCCCCCCCCCCCCCCCCC/5O*3/4N*2 \ RR-icosasphinganine (D-threo-2-amino-1,3-icosanediol) \ XSSSphnC20_ RRSphnC22_ \ nsu* \ sph \ onoddddddddddddddddddd-- \ 2112222222222222222223 \ *1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*2 \ RR-sphinganine C22 \ XSSSphnC22_ Sphd_ \ nsu* \ sph \ \ \ *1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 \ any 4E,8E-sphingadienine \ - SphdC18_ \ nsu* \ sph \ onoDDddDDddddddddd-- \ 211112211222222223 \ *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*2 \ 4E,8E-sphingadienine \ - SR9b1SphdC19_ \ nsu* \ sph \ onoDDddDDdddddddddd-- \ 2111122102222222233 \ *1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 \ (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18 \ - 9b1SphdC19_ \ nsu* \ sph \ onoDDddDDdddddddddd-- \ 2111122102222222233 \ *1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*2 \ (4E,8E)-9-methyl-4,8-sphingadienine-C18; S/R-configuration is unknown \ - SR9b1SphdC18_ \ nsu* \ sph \ onoDDddDDddddddddd-- \ 211112210222222233 \ *1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2 \ (2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17 \ - Spht_ \ nsu* \ sph \ \ \ *1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 \ any 4E,8E,10E-sphingatrienine \ - P_ \ nsu* \ \ a-- \ 0 {0} \ *OPO*/3O/3=O \ phosphoric acid S_ \ nsu* \ \ a-- \ 0 {0} \ *OSO*/3=O/3=O \ sulfuric acid C_ \ nsu* \ \ a-- \ 0 {1} \ *OCO*/3=O \ carbonic acid Mal_ \ nsu* \ \ ada-- \ 020 {1,3} \ *OCCCO*/5=O/3=O \ malonic acid (HOOC-CH2-COOH) Suc_ \ nsu* \ \ adda-- \ 0220 {1,4} \ *OCCCCO*/6=O/3=O \ succinic acid (HOOC-CH2-CH2-COOH) 2HOSuc_ \ nsu \ \ aoda-- \ 0120 {1,2,4} \ *1OCC^XCCO*4/6=O/4O*2/3=O \ malic acid (2-hydroxysuccinic acid); (2R)-2HO-succinic = D-malic Glt_ \ nsu* \ \ addda-- \ 02220 {1,5} \ *OCCCCCO*/7=O/3=O \ glutaric acid (HOOC-CH2-CH2-CH2-COOH) 2HOGlt_ \ nsu \ \ aodda-- \ 01220 {1,2,5} \ *1OCC^XCCCO*5/7=O/4O*2/3=O \ 2-hydroxyglutaric acid 3HO3MeGlt_ \ nsu \ \ adodad-- \ 020203 {1,5} \ *1OCCC^XCCO*5/7=O/5C/5O*3/3=O \ 3-hydroxy-3-methylglutaric acid Gly_ \ nsu* \ pep \ an-- \ 02 {1,2} \ Ah_2*N \ glycine Ala_ \ nsu \ pep \ and-- \ 013 {1,2} \ A2m_2*N \ alanine Abu_ \ nsu \ pep \ andd-- \ 0123 {1,2} \ A2dm_2*N \ aminobutyric acid Aib_ \ nsu* \ pep \ andd-- \ 0033 {1,2} \ Admm_2*N \ aminoisobutyric acid Ser_ \ nsu \ pep \ ano-- \ 012 {1,2} \ A2h_2*N \ serine HSer_ \ nsu \ pep \ ando-- \ 0122 {1,2} \ A2dh_2*N \ homoserine Thr_ \ nsu \ pep \ anod-- \ 0113 {1,2} \ A21m_2*N \ threonine (2S,3R) aThr_ \ nsu \ pep \ anod-- \ 0113 {1,2} \ A22m_2*N \ allothreonine (2S,3S) Arg_ \ nsu \ pep \ andddNN-- \ 0122201 {1,2,7} \ A2dddh_2*N_5*1NCN*2/3=N \ arginine Asp_ \ nsu \ pep \ anda-- \ 0120 {1,2,4} \ A2dA_2*N \ aspartic acid Asn_ \ nsu \ pep \ andN-- \ 0120 {1,2,4} \ A2dA_2*N_4*N \ asparagine Glu_ \ nsu \ pep \ andda-- \ 01220 {1,2,5} \ A2ddA_2*N \ glutamic acid Gln_ \ nsu \ pep \ anddN-- \ 01220 {1,2,5} \ A2ddA_2*N_5*N \ glutamine iGln_ \ nsu \ pep \ addnn-- \ 02210 {1,4,5} \ Add2A_4*N_5*N \ isoglutamine His_ \ nsu \ pep \ andxxx-- \ 012011 {1,2} \ A2d_2*N_3*C(C^ZCNC^ZN$3) \ histidine Pro_ \ nsu \ pep \ anddx-- \ 01222 {1} \ A2ddh_2-5*N* \ proline Hyp_ \ nsu \ pep \ andox-- \ 01212 {1} \ A2dxh_2-5*N* \ hydroxyproline (two isomers) Orn_ \ nsu \ pep \ anddn-- \ 01222 {1,2,5} \ A2ddh_2*N_5*N \ ornithine Lys_ \ nsu \ pep \ andddn-- \ 012222 {1,2,6} \ A2dddh_2*N_6*N \ lysine Leu_ \ nsu \ pep \ andddd-- \ 012133 {1,2} \ A2ddm_2*N_4*C \ leucine Ile_ \ nsu \ pep \ andddd-- \ 011233 {1,2} \ A2ddm_2*N_3*C \ isoleucine Nle_ \ nsu \ pep \ andddd-- \ 012223 {1,2} \ A2dddm_2*N \ norleucine Cys_ \ nsu \ pep \ anh-- \ 012 {1,2} \ A2h_2*N_3*S \ cysteine Hcy_ \ nsu \ pep \ andh-- \ 0122 {1,2} \ A2dh_2*N_4*S \ homocysteine Sec_ \ nsu \ pep \ anh-- \ 012 {1,2} \ A2h_2*N_3*Se \ selenocysteine Val_ \ nsu \ pep \ anddd-- \ 01133 {1,2} \ A2dm_2*N_3*C \ valine Iva_ \ nsu \ pep \ anddd-- \ 00233 {1,2} \ A2dm_2*N_2*C \ isovaline (a-methyl-aminobutyric acid) Nva_ \ nsu \ pep \ anddd-- \ 01223 {1,2} \ A2ddm_2*N \ norvaline Tyr_ \ nsu \ pep \ andDDDODD-- \ 012011011 {1,2} \ A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O \ tyrosine Phe_ \ nsu \ pep \ andDDDDDD-- \ 012011111 {1,2} \ A2_2*N_2*C(CC^ZCC^ZCC^Z$3) \ phenylalanine Met_ \ nsu \ pep \ andxx-- \ 01223 {1,2} \ A2dh_2*N_4*SC \ methionine Trp_ \ nsu \ pep \ andDNDDDDDD-- \ 01201001111 {1,2} \ A2_2*N_2*C(CC^ZCC^ZCC^ZC$4/5NC$3) \ tryptophan Ply_ \ nsu \ pep \ andddnNnddNd-- \ 012222011213 {1,2} \ A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O \ pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine) RR3HO3MePro_-5-oxo \ nsu* \ \ anodNd-- \ 010203 {1} \ A26dA_2-5*N*_3*C \ (2R,3R)-3-hydroxy-3-methyl-5-oxoproline \ XSS3HO3MePro_-5-oxo 3HO2,3MePro_-5-oxo \ nsu \ \ anodNdd-- \ 0002033 {1} \ AaXdA-2x_2-5*N*_2*C_3*C \ 3-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown) 3,4HO1,3MePro_-5-oxo \ nsu \ \ anooNdd-- \ 0101033 {1} \ AxXxA_2-5*N*/2C_3*C \ 3,4-dihydroxy-N,3-dimethyl-5-oxoproline 2,4HO3,3,4MePro_-5-oxo \ nsu \ \ aodoNddd-- \ 00000333 {1} \ AxCXA-2x_2-5*N*_3*C_3*C_4*C \ 2,4-dihydroxy-3,3,4-trimethyl-5-oxoproline Pro_-5-oxo \ nsu \ \ anddN-- \ 01220 {1} \ AxddA_2-5*N* \ 5-oxoprolin (pyroglutamic acid, pidolic acid); D or L PmN2_ \ nsu* \ pep \ andddna-- \ 0122210 {1,7} \ A2ddd2A_2*N_6*N \ diaminopimelic acid (HOOC-(R)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) \ XSSPmN2_ mPmN2_ \ nsu* \ pep \ andddna-- \ 0122210 {1,7} \ A2ddd1A_2*N_6*N \ meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH) \ XmPmN2_ SRCetLys_ \ nsu* \ pep \ andddnaxd-- \ 012222013 {1,2,7} \ A1dddh_2*N_6*NC^RCO/4=O/3C \ (2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) \ XRSCetLys_ SSCetLys_ \ nsu* \ pep \ andddnaxd-- \ 012222013 {1,2,7} \ A1dddh_2*N_6*NC^RCO/4=O/3C \ (2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys) \ XRRCetLys_ RSCetLys_ \ nsu* \ pep \ andddnaxd-- \ 012222013 {1,2,7} \ A2dddh_2*N_6*NC^RCO/4=O/3C \ (2R,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) \ XSRCetLys_ RRCetLys_ \ nsu* \ pep \ andddnaxd-- \ 012222013 {1,2,7} \ A2dddh_2*N_6*NC^RCO/4=O/3C \ (2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys) \ XSSCetLys_ nucA_ \ nsu* \ \ --xoodoDDDND \ 1111210001 {3} \ a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O \ adenosine (A, bDRibf + 6-aminopurine) \ - nucdA_ \ nsu* \ \ --xdodoDDDND \ 1211210001 {3} \ ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O \ deoxyadenosine (dA, bD2dRibf + 6-aminopurine) \ - nucG_ \ nsu* \ \ --xoodoNDDND \ 1111200001 {3} \ a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O \ guanosine (G, bDRibf + 2-amino-6-hydroxypurine) \ - nucdG_ \ nsu* \ \ --xdodoNDDND \ 1211200001 {3} \ ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O \ deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine) \ - nucT_ \ nsu* \ \ --xoodoNNDDd \ 1111200013 {3} \ a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O \ thymidine (T, bDRibf + 5-methyluracil) \ - nucdT_ \ nsu* \ \ --xdodoNNDDd \ 1211200013 {3} \ ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O \ deoxythymidine (dT, bD2dRibf + 5-methyluracil) \ - nucC_ \ nsu* \ \ --xoodoxNDD \ 111120011 {3} \ a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O \ cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one) \ - nucdC_ \ nsu* \ \ --xdodoxNDD \ 121120011 {3} \ ad22h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O \ deoxycytidine (dC, bD2dRibf + 4-amino-1H-pyrimidine-2-one) \ - nucU_ \ nsu* \ \ --xoodoxNDD \ 111120011 {3} \ a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O \ uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine) \ - nucdU_ \ nsu* \ \ --xdodoxNDD \ 121120011 {3} \ ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O \ deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine) \ - ; atom numbering in nucleotides: http://www.bio.miami.edu/dana/pix/nucleotide_numbering.jpg