CSDB monomer namespace

The table lists residues present in the database and their occurencies.
Click + 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 Description
+1,2,6daraHexhexald00dd122m2211131,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
+1,4dxylHexhexald3030d21d2h2112121,4-dideoxy-xylo-hexose
+1,6anhGlchexald00?2122h_1-62111121,6-anhydroglucose
+1,6anhGlcNhexald00?2122h_1-6_2*N2111122-amino-1,6-anhydro-2-deoxyglucose
+1,6anhMurnon*ald77?2122h_1-6_2*N_3*OC^RCO/4=O/3C1111121031,6-anhydro-2-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (1,6-anhydromuramic acid)
+1,6dGulhexald33d2212m2111131,6-dideoxygulose
+1dAllhexald2424d2222h2111121-deoxy-allose
+1dAll5NAhexald22d2222A_5*N2111105-amino-1,5-dideoxy-alluronic acid
+1dArapenald1313d122h211121-deoxy-arabinose
+1dGalhexald66d2112h2111121-deoxy-galactose (the same as linear form of 1,5-anhGal-ol, which still has 1-5 cycle)
+1dGlchexald191182d2122h2111121-deoxy-glucose (the same as linear form of 1,5-anhGlc-ol, which still has 1-5 cycle)
+1dOlihexald2828dd122m2211131,2,6-trideoxy-arabino-hexose (olivose in C-glycoside)
+1dRhahexald22d1122m2111131,6-dideoxymannose (1-deoxyrhamnose)
+1dRibpenald11d222h211121-deoxy-ribose
+1dXylpenald66d212h211121-deoxy-xylose
+2,5anhManhexald3131A1122h_2-51111122,5-anhydromannose
+2,5anhTalhexald1313A1112h_2-51111122,5-anhydrotalose
+2,6daraHexhexald00?d122m1211132,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose
+2,6daraHex3Nhexald00?12d2m_3*N1211133-amino-2,3,6-trideoxy-arabino-hexose
+2,6daraHex4Nhexald00?d122m_4*N1211134-amino-2,4,6-trideoxy-arabino-hexose
+2,6dlyxHexhexald5146?d112m1211132,6-dideoxy-lyxo-hexose (2d-Fuc = 2d6d-Tal), D-form: oliose, 3OMe-derivative = diginose
+2,6dlyxHex3Nhexald00?11d2m_3*N1211133-amino-2,3,6-trideoxy-lyxo-hexose
+2,6dxylHexhexald00?d212m1211132,6-dideoxy-xylo-hexose (sarmentose = boiviniose, 2d6d-Gul = 2d6d-Ido)
+2daraHexhexald11?d122h1211122-deoxy-arabino-hexose (2d-Glc, 2d-Man)
+2daraHexAhexald88?d122A1211102-deoxy-arabino-hexuronic acid (2-deoxyglucuronic acid)
+2dRibpenald22?d22h121122-deoxy-erytro-pentose (2d-Rib = 2d-Ara)
+2dthrPen4Npenald55?d12h_4*N121124-amino-2,4-dideoxy-threo-pentose
+3,6anhGalhexald2313?2112h_3-61111123,6-anhydro-galactose
+3,6dthrHex-4-ulohexald22?1dU2m1120133,6-dideoxy-threo-hexos-4-ulose
+3deryPenpenald99?2d2h112123-deoxy-erytro-pentose (3d-Rib = 3d-Xyl)
+3dgroTettetald00o2dh11223-deoxy-glycero-tetrose
+3dlyxHexhexald11?1d12h1121123-deoxy-lyxo-hexose
+3dthrPenpenald77?1d2h112123-deoxy-threo-pentose
+3dxylHexhexald22?2d12h1121123-deoxy-xylo-hexose
+4,6daraHexNhexald00?12d2m_2*N1112132-amino-2,4,6-trideoxy-arabino-hexose
+4,6dlyxHexhexald11?11d2m1112134,6-dideoxy-lyxo-hexose
+4,6dxylHexhexald44?21d2m1112134,6-dideoxy-xylo-hexose (3-O-methyl derivative = halcose)
+4,6dxylHex3Nhexald55?21d2m_3*N1112133-amino-3,4,6-trideoxy-xylo-hexose
+4daraHexhexald1610?12d2h1112124-deoxy-arabino-hexose
+4deryHex4enhexald11?22eEh1111024-deoxy-erythro-hex-4-enose
+4deryHex4enAhexald1212?22eEA1111004-deoxy-erythro-hex-4-enuronic acid
+4deryHex4enNAhexald55?22eEA_2*N1111002-amino-2,4-dideoxy-erythro-hex-4-enuronic acid
+4dlyxHexhexald22?11d2h1112124-deoxy-lyxo-hexose
+4dthrHex4enhexald44?12eEh1111024-deoxy-threo-hex-4-enose
+4dthrHex4enAhexald9189?12eEA1111004-deoxy-threo-hex-4-enuronic acid
+4dthrHex4enNAhexald1818?12eEA_2*N1111002-amino-2,4-dideoxy-threo-hex-4-enuronic acid
+4dxylHexhexald55?21d2h1112124-deoxy-xylo-hexose
+6dAllhexald3838?2222m1111136-deoxyallose
+6dAll1Nhexald11?2222m_1*N1111131-amino-6-deoxyallose
+6dAllNhexald00?2222m_2*N1111132-amino-2,6-dideoxyallose
+6dallHephepald00?2222dh11111226-deoxy-allo-heptose
+6dAlthexald7957?1222m1111136-deoxyaltrose
+6dAltNhexald44?1222m_2*N1111132-amino-2,6-dideoxyaltrose
+6dAltN4Nhexald99?1222m_2*N_4*N1111132,4-diamino-2,4,6-trideoxyaltrose
+6daltHephepald1615?1222dh11111226-deoxy-altro-heptose
+6daraHex-4-ulohexald22?12U2m1110136-deoxy-arabino-hexos-4-ulose
+6daraHexN-4-ulohexald22?12U2m_2*N1110132-amino-2,6-dideoxy-arabino-hexos-4-ulose
+6dgalHephepald53?2112dh11111226-deoxy-galacto-heptose
+6dglcHephepald00?2122dh11111226-deoxy-gluco-heptose
+6dGulhexald1816?2212m1111136-deoxygulose
+6dGul3CMehepald11?2612m_3*C11011336-deoxy-3-C-methylgulose (virenose)
+6dGulNhexald00?2212m_2*N1111132-amino-2,6-dideoxygulose
+6dgulHephepald1410?2212dh11111226-deoxy-gulo-heptose
+6dIdohexald00?1212m1111136-deoxyidose
+6dIdoNhexald00?1212m_2*N1111132-amino-2,6-dideoxyidose
+6didoHephepald87?1212dh11111226-deoxy-ido-heptose
+6dlyxHep-4-ulohepald11?11U2dh11101226-deoxy-lyxo-heptos-4-ulose
+6dlyxHex-4-ulohexald55?11U2m1110136-deoxy-lyxo-hexos-4-ulose
+6dlyxHexN-4-ulohexald11?11U2m_2*N1110132-amino-2,6-dideoxy-lyxo-hexos-4-ulose
+6dmanHephepald6951?1122dh11111226-deoxy-manno-heptose
+6dribHex-3-ulohexald1111?2U22m1101136-deoxy-ribo-hexos-3-ulose
+6dTalhexald428331?1112m1111136-deoxytalose
+6dTal3Nhexald00?1112m_3*N1111133-amino-3,6-dideoxytalose
+6dTalNhexald1818?1112m_2*N1111132-amino-2,6-dideoxytalose (pneumosamine if D)
+6dtalHephepald22?1112dh11111226-deoxy-talo-heptose
+6dxylHex-3-ulohexald22?2U12m1101136-deoxy-xylo-hexos-3-ulose
+6dxylHex-4-ulohexald44?21U2m1110136-deoxy-xylo-hexos-4-ulose
+6dxylHexN-4-ulohexald3232?21U2m_2*N1110132-amino-2,6-dideoxy-xylo-hexos-4-ulose
+Abehex*ald171150?2d12m1121133,6-dideoxy-D-xylo-hexose (abequose), 3dFuc=3,6dGul
+AceAhex*ald99?161m_3*CO/2=O1101303C-carboxy-5-deoxy-L-xylofuranose (aceric acid)
+Aco3Nhex*ald00?d121m_3*N1211133-amino-2,3,6-trideoxy-L-xylo-hexose (acosamine)
+Allhexald1716?2222h111112allose
+All1N5NAhexald3636?2222A_1*N_5*N1111101,5-diamino-1,5-deoxy-alluronic acid
+All5NAhexald00?2222A_5*N1111105-amino-5-deoxy-alluronic acid
+AllAhexald00?2222A111110alluronic acid
+AllNhexald97?2222h_2*N1111122-amino-2-deoxyallose
+AllN3Nhexald00?2222h_2*N_3*N1111122,3-diamino-2,3-dideoxyallose
+Althexald4545?1222h111112altrose
+AltAhexald2626?1222A111110altruronic acid
+AltNhexald00?1222h_2*N1111122-amino-2-deoxyaltrose
+AltN3Nhexald00?1222h_2*N_3*N1111122,3-diamino-2,3-dideoxyaltrose
+AltNAhexald2619?1222A_2*N1111102-amino-2-deoxyaltruronic acid
+Amihexald66?dd22m1221132,3,6-trideoxy-erythro-hexose (amicetose, default: D)
+Apipenald295282?26h_3*CO11022apiose (3-C-(hydroxymethyl)-D/L-glycero-tetrose)
+Arapenald35181959?122h11112arabinose
+Ara1Npenald11?122h_1*N111121-amino-1-deoxyarabinose
+Ara4Npenald537411?122h_4*N111124-amino-4-deoxyarabinose
+Aschex*ald1615?2d11m1121133,6-dideoxy-L-arabino-hexose (ascarilose), 3dRha=3,6dAlt
+Axe3CMehep*ald66?d121m_3*C12011332,6-dideoxy-3C-methyl-L-xylo-hexose (axenose)
+Boihexald1212?d212m1211132,6-dideoxy-xylo-hexose (boivinose, 2d6d-Gul = 2d6d-Ido), 3OMe-derivative = sarmentose
+Caryophyllosedod*ald2518?2d21d222m_4*1C^RC/2O*21120121113133,6,10-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-erythro-D-gulo-decose
+Caryosenon*ald266?1d61215m1120111034,8-cyclo-3,9-dideoxy-L-erythro-D-ido-nonose
+Colhex*ald15096?1d21m1121133,6-dideoxy-L-xylo-hexose (colitose), 3dFuc=3,6dGul
+Dau3Nhex*ald33?22d1m_3*N1211133-amino-2,3,6-trideoxy-L-lyxo-hexose (daunosamine)
+DDaltHephep*ald66?12222h1111112D-glycero-D-altro-heptose
+DDgalHephep*ald3213?21122h1111112D-glycero-D-galacto-heptose
+DDglcHephep*ald33?21222h1111112D-glycero-D-gluco-heptose
+DDmanHephep*ald1074704?11222h1111112D-glycero-D-manno-heptose
+Desoct*ald00?21d2m_3*NC/2C111213333-dimethylamino-3,4,6-trideoxy-D-xylo-hexose (desosamine)
+Dighexald775354?d222m1211132,6-dideoxy-ribo-hexose (digitoxose, 2d6d-All = 2d6d-Alt), 3OMe-derivative = cymarose
+Dig3CMehepald33?d622m_3*C12011332,6-dideoxy-3-C-methyl-ribohexose (3-C-methyl-digitoxose) (3-O-methyl derivative = cladinose)
+DLglcHephep*ald1818?12112h1111112D-glycero-L-gluco-heptose
+DLmanHephep*ald00?22112h1111112D-glycero-L-manno-heptose
+Ere3N3CMehep*ald42?d611m_3*N_3*C12011333-amino-2,3,6-trideoxy-3-C-methyl-L-arabino-hexose (eremosamine)
+Erwiniosedec*ald109?2d21d2m_4*1C^RC/2O*211201213133,6,8-trideoxy-4-C-[(R)-1-hydroxyethyl]-D-gulo-octose
+Erytetald11?22h1112erythrose
+EryNtetald00?22h_2*N11122-amino-2-deoxyerythrose
+eryPen-4-ulopenald00?22Oh11102erythro-pentos-4-ulose (ald function at C1, keto at C4)
+Foroct*ald22?dd22m_4*NC/2C122113334-dimethylamino-2,3,4,6-tetradeoxy-D-erythro-hexose (forosamine)
+Fuchexald25392004?2112m1111136-deoxygalactose (fucose)
+Fuc3Nhexald210182?2112m_3*N1111133-amino-3,6-dideoxygalactose
+Fuc4Nhexald7572?2112m_4*N1111134-amino-4,6-dideoxygalactose (thomosamine if D)
+FucNhexald689563?2112m_2*N1111132-amino-2,6-dideoxygalactose
+FucN4Nhexald225192?2112m_2*N_4*N1111132,4-diamino-2,4,6-trideoxygalactose
+Galhexald172819254?2112h111112galactose
+Gal1Nhexald33?2112h_1*N1111121-amino-1-deoxygalactose (used for N-glycans)
+Gal1Shexald11?2112m_1*S1111121-thiogalactose (with C-SH bond)
+Gal3Fhexald22?2112h_3*F1111123-deoxy-3-fluorogalactose
+Gal3Nhexald00?2112h_3*N1111123-amino-3-deoxygalactose
+GalAhexald19971240?2112A111110galacturonic acid
+GalNhexald33442525?2112h_2*N1111122-amino-2-deoxygalactose
+GalN1Nhexald77?2112h_1*N_2*N1111121,2-diamino-1,2-dideoxygalactose (used for N-glycans)
+GalN3Nhexald00?2112h_2*N_3*N1111122,3-diamino-2,3-dideoxygalactose
+GalN3N4NAhexald88?2112A_2*N_3*N_4*N1111102,3,4-triamino-2,3,4-trideoxygalacturonic acid
+GalN3NAhexald3827?2112A_2*N_3*N1111102,3-diamino-2,3-dideoxygalacturonic acid
+GalNAhexald460342?2112A_2*N1111102-amino-2-deoxygalacturonic acid
+Gar3Nhep*ald33?215h_3*NC/2C_4*C11102334C-methyl-3-methylamino-3-deoxy-L-arabinose (garosamine)
+Glchexald3408917534?2122h111112glucose
+Glc1Nhexald5353?2122h_1*N1111121-amino-1-deoxyglucose (used for N-glycans)
+Glc1NAhexald22?2122A_1*N1111101-amino-1-deoxyglucuronic acid (used for N-glycans)
+Glc1Shexald6767?2122m_1*S1111121-thioglucose (with C-SH bond)
+Glc3Nhexald66?2122h_3*N1111123-amino-3-deoxy-glucose (kanosamine when D)
+Glc3N6Nhexald11?2122h_3*N_6*N1111123,6-diamino-3,6-dideoxyglucose
+Glc3NAhexald1710?2122A_3*N1111103-amino-3-deoxyglucuronic acid
+Glc6Nhexald44?2122h_6*N1111126-amino-6-deoxyglucose
+GlcAhexald36833227?2122A111110glucuronic acid
+GlcNhexald133228202?2122h_2*N1111122-amino-2-deoxyglucose
+GlcN1Nhexald211211?2122h_1*N_2*N1111121,2-diamino-1,2-dideoxyglucose (used for N-glycans)
+GlcN3Nhexald186111?2122h_2*N_3*N1111122,3-diamino-2,3-dideoxyglucose
+GlcN3NAhexald185154?2122A_2*N_3*N1111102,3-diamino-2,3-dideoxyglucuronic acid
+GlcN4NAhexald22?2122A_2*N_4*N1111102,4-diamino-2,4-dideoxyglucuronic acid
+GlcN6Nhexald1916?2122h_2*N_6*N1111122,6-diamino-2,6-dideoxyglucose
+GlcNAhexald7870?2122A_2*N1111102-amino-2-deoxyglucuronic acid
+Gulhexald99?2212h111112gulose
+GulAhexald4430?2212A111110guluronic acid
+GulNhexald33?2212h_2*N1111122-amino-2-deoxygulose
+GulN3Nhexald00?2212h_2*N_3*N1111122,3-diamino-2,3-dideoxygulose
+GulN3NAhexald3938?2212A_2*N_3*N1111102,3-diamino-2,3-dideoxyguluronic acid
+GulNAhexald4540?2212A_2*N1111102-amino-2-deoxyguluronic acid
+Hamhexald55?262h_2*CO1011222-C-(hydroxymethyl)ribose (hamamelose)
+Idohexald11?1212h111112idose
+IdoAhexald2424?1212A111110iduronic acid
+IdoNhexald22?1212h_2*N1111122-amino-2-deoxyidose
+IdoN3Nhexald00?1212h_2*N_3*N1111122,3-diamino-2,3-dideoxyidose
+IdoN6Nhexald66?1212h_2*N_6*N1111122,6-diamino-2,6-dideoxyidose
+iMurnon*ald22?2122h_2*N_3*OC^SCO/4=O/3C1111121032-amino-3-[(S)-1-carboxyethyl]-2-deoxy-D-glucose (isomuramic acid)
+iYeroct*ald99?2d12m_4*1C^RC/2O*2112013133,6-dideoxy-4-C-[(R)-1-hydroxyethyl]-D-xylo-hexose (isoyersiniose or yersiniose B)
+LDglcHephep*ald42?21221h1111112L-glycero-D-gluco-heptose
+LDidoHephep*ald55?12121h1111112L-glycero-D-ido-heptose
+LDmanHephep*ald59712256?11221h1111112L-glycero-D-manno-heptose
+Lincose1SMe6Nnon*ald00a211222m_1*SC_6*N1111111336-amino-6,8-dideoxy-1-methylthio-D-erythro-D-galactose (methyl-thio-lincosamide)
+LLmanHephep*ald5712?22111h1111112L-glycero-L-manno-heptose
+Lyxpenald2315?112h11112lyxose
+Lyx3CHmhexald11?152h_3*CO1101223-C-(hydroxymethyl)lyxose (dihydrohydroxystreptose)
+Manhexald240856178?1122h111112mannose
+Man1Nhexald3434?1122h_1*N1111121-amino-1-deoxymannose
+Man3CMehepald43?1522h_3*C11011233-C-methylmannose
+Man3Nhexald22?1122h_3*N1111123-amino-3-deoxymannose
+Man4Nhexald64?1122h_4*N1111124-amino-4-deoxymannose
+ManAhexald7438?1122A111110mannuronic acid
+ManNhexald388303?1122h_2*N1111122-amino-2-deoxymannose
+ManN3Nhexald00?1122h_2*N_3*N1111122,3-diamino-2,3-dideoxymannose
+ManN3NAhexald220153?1122A_2*N_3*N1111102,3-diamino-2,3-dideoxymannuronic acid
+ManNAhexald180154?1122A_2*N1111102-amino-2-deoxymannuronic acid
+Murnon*ald140108?2122h_2*N_3*OC^RCO/4=O/3C1111121032-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose (muramic acid)
+Mur-lactamnon*ald1813?2122h_2*N_3*OC^RCO/4=O/3C_2-81111121032-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucose d-lactam (muramic acid lactam)
+Mycoct*ald00?2122m_3*NC/2C111113333-dimethylamino-3,6-dideoxy-D-glucose (mycaminose)
+Olihexald387260?d122m1211132,6-dideoxy-arabino-hexose (olivose, 2d-Qui = 2d-Rha), 3OMe-derivative = oleandrose
+Oli3Nhexald137?d121m_3*N1211133-amino-2,3,6-trideoxy-arabino-hexose (3-amino-olivose, acosamine when L)
+Oli4Nhexald22?d122m_4*N1211134-amino-2,4,6-trideoxy-arabino-hexose
+Parhex*ald7267?2d22m1121133,6-dideoxy-D-ribo-hexose (paratose), 3dQui=3,6dAll
+Pau4CHeoctald2323?d112m_4*1CC/2O*2121013132,6-dideoxy-4C-(1-hydroxyethyl)-lyxo-hexose (paulomycose, default: L, stereo at C7 unknown)
+PurChex*ald11?2dd2h_2*N_6*N1122122,6-diamino-2,3,4,6-tetradeoxy-D-erythro-hexose (purpurosamine C)
+Quihexald235199?2122m1111136-deoxyglucose (quinovose) (3-O-methyl derivative = thevetose)
+Qui1N4Nhexald11?2122m_1*N_4*N1111131,4-diamino-1,4,6-trideoxyglucopyranose
+Qui3Nhexald206185?2122m_3*N1111133-amino-3,6-dideoxyglucose
+Qui4Nhexald216212?2122m_4*N1111134-amino-4,6-dideoxyglucose (viosamine if D)
+QuiNhexald499439?2122m_2*N1111132-amino-2,6-dideoxyglucose
+QuiN1N4Nhexald33?2122m_1*N_2*N_4*N1111131,2,4-triamino-1,2,4,6-tetradeoxyglucopyranose (used for N-glycans)
+QuiN3Nhexald22?2122m_2*N_3*N1111132,3-diamino-2,3,6-trideoxyglucose
+QuiN4Nhexald258240?2122m_2*N_4*N1111132,4-diamino-2,4,6-trideoxyglucose (bacillosamine)
+Rhahexald111516438?1122m1111136-deoxymannose (rhamnose)
+Rha3CMehepald107?1522m_3*C11011333-C-methylrhamnose (evalose)
+Rha3CMe4Nhepald11?1522m_3*C_4*N11011333-C-methyl-4-deoxy-4-amino-rhamnose (kansosamine when 2-O-methylated)
+Rha3Nhexald1313?1122m_3*N1111133-amino-3,6-dideoxymannose (mycosamine if D)
+Rha4Nhexald386186?1122m_4*N1111134-amino-4,6-dideoxymannose (perosamine if D)
+RhaNhexald1413?1122m_2*N1111132-amino-2,6-dideoxymannose
+RhaN3Nhexald2222?1122m_2*N_3*N1111132,3-diamino-2,3,6-trideoxymannose
+RhaN4Nhexald33?1122m_2*N_4*N1111132,4-diamino-2,4,6-trideoxymannose
+Rhohex*ald4934?dd21m1221132,3,6-trideoxy-L-threo-hexose (rhodinose)
+Rhonoctald3126?d112m_3*NC/2C121113333-dimethylamino-2,3,6-trideoxy-lyxo-hexose (rhodosamine)
+Ribpenald415351?222h11112ribose
+RibApenald33?222A11110riburonic acid
+ribHex-3-ulohexald33?2U22h110112ribo-hexos-3-ulose
+ribHexNA-3-ulohexald11?2U22A_2*N1101102-amino-2-deoxy-ribo-hexos-3-ulose-uronic acid
+S6Fuchexald33?2112m_6*SO/2=O/2=O1111126-sulphofucose (with C-S bond)
+S6Quihexald1111?2122m_6*SO/2=O/2=O1111126-sulphoquinovose (with C-S bond)
+Shewanellosenon*ald77?2112m_2*NCC/3=O_4*1CCCN/4=O/3O*2/3O*31110132002-acetamido-4-C-(3'-carboxamide-2',2'-dihydroxypropyl)-2,6-dideoxy-D-galactose
+Talhexald88?1112h111112talose
+TalAhexald00?1112A111110taluronic acid
+TalNhexald11?1112h_2*N1111122-amino-2-deoxytalose
+TalN3Nhexald00?1112h_2*N_3*N1111122,3-diamino-2,3-dideoxytalose
+TalNAhexald00?1112A_2*N1111102-amino-2-deoxytaluronic acid
+Thretetald00?12h1112threose
+ThreNtetald00?12h_2*N11122-amino-2-deoxythreose
+thrPen-4-ulopenald11?12Oh11102threo-pentos-4-ulose (ald function at C1, keto at C4)
+Tyvhex*ald8476?1d22m1121133,6-dideoxy-D-arabino-hexose (tyvelose), 3dRha=3,6dAlt
+Tyv4Nhex*ald11?1d22m_4*N1121134-amino-3,4,6-trideoxy-D-arabino-hexose
+Van3N3CMehep*ald11?d621m_3*N_3*C12011333-amino-2,3,6-trideoxy-3-C-methyl-L-lyxo-hexose (vancosamine)
+Xylpenald43542535?212h11112xylose
+XylNpenald33?212h_2*N111122-amino-2-deoxyxylose
+xylHex-4-ulohexald00?21U2h111012xylo-hexos-4-ulose
+Yeroct*ald2725?2d12m_4*1C^SC/2O*2112013133,6-dideoxy-4-C-[(S)-1-hydroxyethyl]-D-xylo-hexose (yersiniose or yersiniose A)
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+2,7anhKdooct*ket99A?d1122h_2-7002111122,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
+2,7anhSedhepket00h?1222h_2-720111122,7-anhydro-altro-hept-2-ulopyranose (sedoheptulosan if D)
+3,7dlyxOct-ulosonicoctket11A?d112dh002111223,7-dideoxy-lyxo-oct-2-ulosonic acid
+3daraHep-ulosonichepket11A?d122h00211123-deoxy-arabino-hept-2-ulosonic acid
+3dgroPen-ulosonicpenket11A?d2h002123-deoxy-glycero-pent-2-ulosonic acid
+3dlyxHep-ulosarichepket4032A?d112A00211103-deoxy-lyxo-hept-2-ulosaric acid (Dha_A when D)
+3dthrHex-ulosonichexket11A?d12h0021123-deoxy-threo-hex-2-ulosonic acid
+4,7anhKdooct*ket1010A?d1122h_4-7002111124,7-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
+4,8anhKdooct*ket66A?d1122h_4-8002111124,8-anhydro-3-deoxy-D-manno-oct-2-ulosonic acid
+4eLegnon*ket1515A?d11122m_5*N_7*N0021111134-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-talo-non-2-ulosonic)
+8eAcinon*ket44A?d21112m_5*N_7*N0021111138-epiacinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-altro-non-2-ulosonic)
+8eLegnon*ket6866A?d21121m_5*N_7*N0021111138-epilegionaminic (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-galacto-non-2-ulosonic)
+8ePsenon*ket44A?d22112m_5*N_7*N0021111138-epipseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-manno-non-2-ulosonic)
+Acinon*ket55A?d21111m_5*N_7*N002111113acinetaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-altro-non-2-ulosonic)
+DD3,9dgulNon5N7N-ulosonicnon*ket00A?d22122m_5*N_7*N0021111135,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-gulo-non-2-ulosonic acid
+DD3,9dmanNon5N7N-ulosonicnon*ket11A?d11222m_5*N_7*N0021111135,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-manno-non-2-ulosonic acid
+DL3,9dgalNon5N7N-ulosonicnon*ket2121A?d12212m_5*N_7*N0021111135,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-galacto-non-2-ulosonic acid
+DL3,9dglcNon5N7N-ulosonicnon*ket66A?d12112m_5*N_7*N0021111138-epifusaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-L-gluco-nonulosonic)
+Erutetket00hO2h2012erythrulose
+Fruhexket595384h?122h201112fructose (arabino-hex-2-ulose)
+Fuclhexket00h?112m2011136-deoxy-tagatose (fucolose when L)
+Fusnon*ket55A?d12111m_5*N002111113fusaminic acid (5-amino-3,5,9-trideoxy-L-glycero-L-gluco-nonulosonic)
+Kdnnon*ket5544A?d21122h002111112ketodeoxynononic acid (3-deoxy-D-glycero-D-galacto-non-2-ulosonic)
+Kdooct*ket44152939A?d1122h00211112ketodeoxyoctonic acid (3-deoxy-D-manno-oct-2-ulosonic acid)
+Kdo8Noct*ket2424A?d1122h_8*N002111128-amino-3,8-dideoxy-D-manno-oct-2-ulosonic acid
+Kooct*ket185185A?11122h00111112ketooctonic acid (D-glycero-D-talo-oct-2-ulosonic acid)
+LD3,9dtalNon5N7N-ulosonicnon*ket33A?d11121m_5*N_7*N0021111134,8-epilegionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-D-talo-non-2-ulosonic
+LDglcOct-3-ulooct*ket11h2?1221h21011112L-glycero-D-gluco-3-octulose (3-8 pyranose cycle)
+Legnon*ket8280A?d21122m_5*N_7*N002111113legionaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-D-glycero-D-galacto-non-2-ulosonic)
+Leg8Nnon*ket11A?d21122m_5*N_7*N_8*N0021111138N-legionaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-D-glycero-D-galacto-non-2-ulosonic)
+LL3,9dglcNon5N7N-ulosonicnon*ket11A?d12111m_5*N_7*N0021111135,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-gluco-nonulosonic acid
+Neunon*ket689519A?d21122h_5*N002111112neuraminic acid (5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosonic)
+Psenon*ket191181A?d22111m_5*N_7*N002111113pseudaminic acid (5,7-diamino-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic)
+Pse8Nnon*ket22A?d22111m_5*N_7*N_8*N0021111138N-pseudaminic acid (5,7,8-triamino-3,5,7,8,9-pentadeoxy-L-glycero-L-manno-non-2-ulosonic)
+Psihexket11h?222h201112psicose (ribo-hex-2-ulose)
+Rulpenket00h?22h20112erythro-pent-2-ulose (ribulose)
+Sedhepket107h?1222h2011112altro-hept-2-ulose (sedoheptulose)
+Sorhexket44h?212h201112sorbose (xylo-hex-2-ulose)
+Taghexket11h?112h201112tagatose (lyxo-hex-2-ulose)
+Tag-onichexket65A?112h001112lyxo-hex-2-ulosonic acid
+Xulpenket3221h?12h20112threo-pent-2-ulose (xylulose)
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+2,7anhmanOct-onicoctopn00Axx1122h_2-7011111122,7-anhydro-manno-octonic acid
+DD3,9dthraltNon-onicnon*opn44A1d22212m0121111133,9-dideoxy-D-threo-D-altro-nononic acid
+Ery-onictetopn1818A22h0112erythronic acid
+Etg-aldi*opn33oh12glycolaldehyde
+Gal4N5N-onichexopn11A2112h_4*N_5*N0111124,5-diamino-4,5-dideoxygalactonic acid
+GlcN-onichexopn2929A2122h_2*N0111122-amino-2-deoxygluconic acid
+Gro-altriopn3131o2h112glyceraldehyde
+Gul4N5N-onichexopn33A2212h_4*N_5*N0111124,5-diamino-4,5-dideoxygulonic acid
+Gul4N5NA-onichexopn11A2212A_4*N_5*N0111104,5-diamino-4,5-dideoxygularic acid
+LyxN2CMe-onichexopn00A512h_2*N_2*C0011232-amino-2-deoxy-2-C-methyllyxonic acid
+Man-onichexopn1616A1122h011112mannonic acid
+Thre-onictetopn1111A12h0112threonic acid
+XylN-onicpenopn88A212h_2*N011122-amino-2-deoxy-xylonic acid
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+1,3dgroTet-oltetol00m2dh31221,3-dideoxy-glycero-tetritol
+1,5anhGlc-olhexol22h2122h_1-52111121,5-anhydroglucitol (= 1dGlcp in pyranose form)
+1,5daraHex-olhexol11m122dh3111221,5-dideoxy-arabinohexitol
+1dAlt-olhexol55m1222h3111121-deoxyaltritol
+1dEry-oltetol2525m22h31121-deoxyerythritol
+1dEry3N-oltetol11m22h_3*N31123-amino-1,3-dideoxyerythritol
+1dThre-oltetol22m12h31121-deoxythreitol
+1dThre3N-oltetol00m12h_3*N31123-amino-1,3-dideoxythreitol
+2,5anhMan-olhexol2828h1122h_2-52111122,5-anhydromannitol
+2,5anhTal-olhexol44h1112h_2-52111122,5-anhydrotalitol
+2,7anhKdo-oloctol00Axd1122h_2-7012111122,7-anhydro-3-deoxy-D-glycero-D-galacto/talo-octonic acid
+3dgroTet-oltetol00h2dh21223-deoxy-glycero-tetritol
+4dEry-oltetol66h22m21134-deoxyerythritol (alias for 1-deoxyerythritol ?)
+4dThre-oltetol55h12m21134-deoxythreitol (alias for 1-deoxytreitol ?)
+6dTal-olhexol44h1112m2111136-deoxytalitol
+All-olhexol00h2222h211112allitol
+Alt-olhexol00h1222h211112altritol
+Api-olpenol11h26h_3*CO21022apiol (3-C-(hydroxymethyl)-erythro-tetrol)
+Ara-olpenol104100h122h21112arabinitol
+DDidoHep-olhep*ol11h12122h2111112D-glycero-D-ido-heptitol
+DDmanHep-olhep*ol11h11222h2111112D-glycero-D-manno-heptitol
+Ery-oltetol189189h22h2112erythritol
+Etgdi*ol3831hh22ethylene glycol
+Fuc-olhexol44h2112m2111136-deoxy-D-galactitol (D-fucitol), 1-deoxy-D-galactitol (L-fucitol)
+Fuc1N-olhexol22h2112m_1*N2111131-amino-1,6-dideoxy-D-galactitol
+FucN-olhexol1414h2112m_2*N2111132-amino-2,6-dideoxy-D-galactitol / 5-amino-1,5-dideoxy-D-galactitol (D/L, respectively)
+Gal-olhexol100100h2112h211112galactitol
+GalA-olhexol11h2112A211110galactitol uronic acid (same as galactonic acid with inverted D
+GalN-olhexol1212h2112h_2*N2111122-amino-2-deoxygalactitol
+Glc-olhexol155154h2122h211112glucitol
+Glc1N-olhexol22h2122h_1*N2111121-amino-1-deoxyglucitol
+GlcN-olhexol208208h2122h_2*N2111122-amino-2-deoxyglucitol
+GlcN1N-olhexol22h2122h_1*N_2*N2111121,2-diamino-1,2-dideoxyglucitol
+Grotriol16491294h2h212glycerol
+GroNtriol5752h2h_2*N2122-amino-2-deoxyglycerol (2-aminopropane-1,3-diol). Always D.
+Gul-olhexol00h2212h211112gulitol
+Ido-olhexol11h1212h211112iditol
+Kdo-oloct*ol1313Axd1122h012112123-deoxy-D-glycero-D-galacto/talo-octonic acid (Kdo alditol, any of the two isomers)
+LDmanHep-olhep*ol00h11221h2111112L-glycero-D-manno-heptitol
+Lyx-olpenol88h112h21112lyxitol
+Man-olhexol171165h1122h211112mannitol
+Mur-olnon*ol77h2122h_2*N_3*OC^RCO/4=O/3C2111121032-amino-3-[(R)-1-carboxyethyl]-2-deoxy-D-glucitol (muramic alditol)
+Qui-olhexol00h2122m2111136-deoxy-glucitol (quinovitol) = 1-deoxy-gulitol
+Qui3N-olhexol44h2122m_3*N2111133-amino-3,6-dideoxyglucitol
+Qui4N-olhexol11h2122m_4*N2111134-amino-4,6-dideoxyglucitol
+QuiN-olhexol33h2122m_2*N2111132-amino-2,6-dideoxyglucitol
+QuiN4N-olhexol22h2122m_2*N_4*N2111132,4-diamino-2,4,6-trideoxyglucitol
+Rha-olhexol4444h1122m2111136-deoxy-D-mannitol (D-rhamnitol?), 1-deoxy-D-mannitol (L-rhamnitol?)
+Rha1N-olhexol55h1122m_1*N2111131-amino-1,6-deoxy-D-mannitol
+Rib-olpenol433366h222h21112ribitol
+Tal-olhexol00h1112h211112talitol
+Thre-oltetol3939h12h2112threitol
+Xyl-olpenol88h212h21112xylitol
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+DDHEPhep*sug00QQQQ22Q superclass: DD-heptose
+DDHephep*sug109 alias: DD-heptose
+DECdec*sug00QQQQQQQQQQ superclass: decose
+Hephepsug12864 alias: heptose
+HEPhep*sug3323QQQQQQQ superclass: heptose
+HEXhex*sug239QQQQQQ superclass: hexose
+Hexhexsug2615 alias: hexose
+LDHEPhep*sug00QQQQ21Q superclass: LD-heptose
+LDHephep*sug11 alias: LD-heptose
+NONnon*sug00QQQQQQQQQ superclass: nonose
+Nonnonsug00 alias: nonose
+OCToct*sug00QQQQQQQQ superclass: octose
+Octoctsug00 alias: octose
+PENpen*sug00QQQQQ superclass: pentose
+Penpensug00 alias: pentose
+Sug sug381344 alias: any monosaccharide
+SUG *sug198114 superclass: any monosaccharide
+Tettetsug00 alias: tetrose
+TETtet*sug11QQQQ superclass: tetrose
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+16HOPhytnsu*alk63*1OCCC^XCCCC^XCCCC^XCCCC^XC/5C/9C/13C/17C/18O*16221222122212221233333,7,11,15-tetramethyl-hexadecan-1,16-diol
+ALKmva*alk8678@ALKYL superclass: alcohol residue (alkyl)
+Bumva*alk1818*OCCCC2223butanol
+Decmva*alk1111*OCCCCCCCCCC2222222223decanol
+Dodmva*alk1919*OCCCCCCCCCCCC222222222223dodecanol
+Etmva*alk4646*OCC23ethanol
+Hpmva*alk00*OCCCCCCC2222223heptanol
+Hxmva*alk55*OCCCCCC222223hexanol
+iPrmva*alk33*OCC/3C133isopropanol
+Memva*alk63213550*OC3methanol
+Nnmva*alk11*OCCCCCCCCC222222223nonanol
+Ocmva*alk1717*OCCCCCCCC22222223octanol
+Phytmva*alk6332*OCCC^XCCCC^XCCCC^XCCCCC/5C/9C/13C/17C22122212221222133333phytanol (3,7,11,15-tetramethyl-hexadecanol)
+Prmva*alk5757*OCCC223propanol
+tBumva*alk22*OCC/3C/3C0333tret-butanol
+Undmva*alk2121*OCCCCCCCCCCC22222222223undecanol
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+10b1C19mvalip109*OCCCCCCCCCC^XCCCCCCCC/12C/3=O0222222221222222233tuberculostearic acid (10-methyl-octadecanoic acid)
+11HOLaunsulip88*1OCCCCCCCCCCC^XC/5O*3/3=O02222222221311-hydroxy-dodecanoic acid
+13HOBehnsulip1212*1OCCCCCCCCCCCCC^XCCCCCCCCC/15O*3/3=O022222222222122222222313-hydroxy-docosanoic acid
+15,16HOPamnsulip1919*1OCCCCCCCCCCCCCCC^XCO*16/17O*15/3=O022222222222221215,16-dihydroxy-hexadecanoic acid
+15HOC16={?,?}nsulip11@C16{=,=}0?????????????1315-hydroxy-hexadecadienoic acid
+15HOC16={?}nsulip11@C16{=}0?????????????1315-hydroxy-hexadecenoic acid
+15HOPamnsulip1313*1OCCCCCCCCCCCCCCCC/17O*15/3=O022222222222221315-hydroxy-hexadecanoic acid
+16HOPamnsu*lip33*1OCCCCCCCCCCCCCCCCO*16/3=O022222222222222216-hydroxy-hexadecanoic acid
+17HOBehnsulip1010*1OCCCCCCCCCCCCCCCCC^XCCCCC/15O*3/3=O022222222222222212222317-hydroxy-docosanoic acid
+17HOC18={?,?}nsulip44@C18{=,=}0???????????????1317-hydroxy-octadecadienoic acid
+17HOC18={?}nsulip00@C18{=}0???????????????1317-hydroxy-octadecenoic acid
+17HOC18={c9,c12,c15}mvalip33*OCCCCCCCCC=^ZCCC=^ZCCC=^ZCCC/19O*17/3=O02222222112112111317-hydroxy-9Z,12Z,15Z-octadecatrienoic acid
+17HOLinmvalip1414*OCCCCCCCCC=^ZCCC=^ZCCCCCC/19O*17/3=O/02222222112112221317-hydroxy-linoleic acid (17-hydroxy-9Z,12Z-octadecadienoic acid)
+17HOOlensulip120120*1OCCCCCCCCC=^ZCCCCCCCC^XC/19O*17/3=O02222222112222221317-hydroxy-cis-9-octadecenoic acid
+17HOStensulip2826*1OCCCCCCCCCCCCCCCC^XCC/19O*17/3=O02222222222222221317-hydroxy-stearic acid
+18HOOlensu*lip2819*1OCCCCCCCCC=^ZCCCCCCCCC/20O*18/3=O02222222112222222218-hydroxy-cis-9-octadecenoic acid
+18HOStensu*lip33*1OCCCCCCCCCCCCCCCCCC/20O*18/3=O02222222222222222218-hydroxy-stearic acid
+2,15,16HOPamnsulip3737*1OCC^XCCCCCCCCCCCCC^XCO*16/17O*15/4O*2/3=O01222222222222122,15,16-trihydroxy-hexadecanoic acid
+2,3HOiMyrnsulip21*1OCC^XC^XCCCCCCCCCC/14C/5O*3/4O*2/3=O011222222221332,3-dihydroxy-iso-tetradecanoic acid
+2,4HOButnsulip16972*1OCC^XCCO*4/4O*2/3=O01222,4-dihydroxybutanoic acid (3d-glycero-tetronic acid)
+27HOMonnsulip8880*1OCCCCCCCCCCCCCCCCCCCCCCCCCCC^XC/29O*27/3=O022222222222222222222222221327-hydroxy-octacosanoic acid
+27oxoMonnsu*lip77*OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/29=O/3=O022222222222222222222222220327-oxo-octacosanoic acid
+2b14b1C22={2}mvalip11*OCC=^XCC^XCCCCCCCCCCCCCCCC/6C/4C/3=O00112222222222222223332,4-dimethyl-eicos-2-enoic acid
+2b14b1C22={t2}mvalip11*OCC=^ECC^XCCCCCCCCCCCCCCCC/6C/4C/3=O00112222222222222223332,4-dimethyl-eicos-2E-enoic acid
+2b14b1Pammva*lip125*OCC^XCC^XCCCCCCCCCC/6C/4C/3=O01212222222223332,4-dimethyl-tetradecanoic acid
+2HOAchnsulip88*1OCC^XCCCCCCCCCCCCCCCCCC/4O*3/3=O012222222222222222232-hydroxy-icosanoic acid
+2HOaiHxonsulip33*1OCC^XC^XCC/5C/4O*2/3=O0112332-hydroxy-3-methyl-pentanoic acid
+2HOBehnsulip3232*1OCC^XCCCCCCCCCCCCCCCCCCCC/4O*2/3=O01222222222222222222232-hydroxy-docosanoic acid
+2HOButnsulip44*1OCC^XCC/4O*2/3=O01232-hydroxybutanoic acid
+2HOC13nsulip33*1OCC^XCCCCCCCCCCC/4O*3/3=O01222222222232-hydroxy-tridecanoic acid
+2HOC15nsulip88*1OCC^XCCCCCCCCCCCCC/4O*3/3=O0122222222222232-hydroxy-pentadecanoic acid
+2HOC16={t3}nsulip2121*1OC^XCC=^ECCCCCCCCCCCCC/4O*2/3=O01112222222222232-hydroxy-trans-3-hexadecenoic acid
+2HOC18={t3}nsulip5555*1OCC^XC=^ECCCCCCCCCCCCCCC/4O*2/3=O0111222222222222232-hydroxy-trans-3-octadecenoic acid
+2HOC25nsulip44*1OCC^XCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O01222222222222222222222232-hydroxy-pentacosanoic acid
+2HOCrtnsulip1817*1OCC^XCCCCCCCCCCCCCCCCCCCCCCCC/4O*3/3=O012222222222222222222222232-hydroxy-hexacosanoic acid
+2HOLaunsulip8773*1OCC^XCCCCCCCCCC/4O*2/3=O0122222222232-hydroxy-dodecanoic acid
+2HOLignsulip123123*1OCC^XCCCCCCCCCCCCCCCCCCCCCC/4O*2/3=O0122222222222222222222232-hydroxy-tetracosanoic acid
+2HOMarnsulip77*1OCC^XCCCCCCCCCCCCCCC/4O*3/3=O012222222222222232-hydroxy-margaric acid
+2HOMyrnsulip6262*1OCC^XCCCCCCCCCCCC/4O*2/3=O012222222222232-hydroxy-tetradecanoic acid
+2HOPamnsulip9696*1OCC^XCCCCCCCCCCCCCC/4O*2/3=O01222222222222232-hydroxy-hexadecanoic acid
+2HOStensulip9797*1OCC^XCCCCCCCCCCCCCCCC/4O*2/3=O0122222222222222232-hydroxy-stearic acid
+3,4HOButnsulip1212*1OCCC^XCO*4/5O*3/3=O02123,4-dihydroxybutanoic acid
+3,4HOiC15nsulip22*1OCCC^XC^XCCCCCCCCCC/15C/6O*4/5O*3/3=O0211222222221333,4-dihydroxy-iso-pentadecanoic acid
+3,5HOHexnsu*lip99*1OCCC^XCC^XC/7O*5/5O*3/3=O0212133,5-dihydroxyhexanoic acid
+3HOAchnsulip4926*1OCCC^XCCCCCCCCCCCCCCCCC/5O*3/3=O021222222222222222233-hydroxy-icosanoic acid
+3HOaiVlnsulip11*OCC^XCC/3=O/4C/5O*3011333S-hydroxy-anteisovaleric acid (2-methyl-butyric acid)
+3HOBehnsulip63*1OCCC^XCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222222233-hydroxy-docosanoic acid
+3HOButnsulip471407*1OCCC^XC/5O*3/3=O02133-hydroxybutanoic acid
+3HOC13nsulip3010*1OCCC^XCCCCCCCCCC/5O*3/3=O02122222222233-hydroxy-tridecanoic acid
+3HOC14={c4}nsulip1010*1OCCC^XC=^XCCCCCCCCCC/5O*3/3=O021222222222233-hydroxy-tetradec-4Z-enoic acid
+3HOC15nsulip1111*1OCCC^XCCCCCCCCCCCC/5O*3/3=O0212222222222233-hydroxy-pentadecanoic acid
+3HOC32={19}nsulip11*1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O021222222222222222112222222222233-hydroxy-dotriacont-19-enoic acid
+3HOCrtnsulip99*1OCCC^XCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O021222222222222222222222233-hydroxy-hexacosanoic acid
+3HODconsulip347182*1OCCC^XCCCCCCC/5O*3/3=O02122222233-hydroxy-decanoic acid
+3HOHxonsulip2424*1OCCC^XCCC/5O*3/3=O0212233-hydroxy-hexanoic acid
+3HOiC13nsulip2614*1OCCC^XCCCCCCCCC/13C/5O*3/3=O02122222221333-hydroxy-iso-tridecanoic acid
+3HOiC15nsulip2724*1OCCC^XCCCCCCCCCCC/15C/5O*3/3=O0212222222221333-hydroxy-iso-pentadecanoic acid
+3HOiMarnsulip8145*1OCCC^XCCCCCCCCCCCCCC/17C/5O*3/3=O021222222222221333-hydroxy-iso-heptadecanoic acid
+3HOiMyrnsulip126*1OCCC^XCCCCCCCCCC/14C/5O*3/3=O021222222221333-hydroxy-iso-tetradecanoic acid
+3HOiVlnsu*lip1616*1OCCCC/5C/5O*3/3=O020333-hydroxy-isovaleric acid
+3HOLaunsulip600261*1OCCC^XCCCCCCCCC/5O*3/3=O0212222222233-hydroxy-dodecanoic acid
+3HOMarnsulip1210*1OCCC^XCCCCCCCCCCCCCC/5O*3/3=O021222222222222233-hydroxy-heptadecanoic acid
+3HOMonnsulip1010*1OCCC^XCCCCCCCCCCCCCCCCCCCCCCCCC/5O*3/3=O02122222222222222222222222233-hydroxy-octacosanoic acid
+3HOMyrnsulip2329771*1OCCC^XCCCCCCCCCCC/5O*3/3=O021222222222233-hydroxy-tetradecanoic acid
+3HOOconsulip2323*1OCCC^XCCCCC/5O*3/3=O021222233-hydroxy-octanoic acid
+3HOPamnsulip326201*1OCCC^XCCCCCCCCCCCCC/5O*3/3=O02122222222222233-hydroxy-hexadecanoic acid
+3HOPronsu*lip119*1OCCCO*3/3=O022beta-lactic acid (3-hydroxypropanoic acid)
+3HOStensulip249124*1OCCC^XCCCCCCCCCCCCCCC/5O*3/3=O0212222222222222233-hydroxy-stearic acid
+3oxoMyrmva*lip3023*OCCCCCCCCCCCCCC/5=O/3=O020222222222233-oxo-tetradecanoic acid
+4HOaiHxonsulip00*1OCCC^XC^XC/6O*4/5C/3=O0211334-hydroxy-3-methyl-pentanoic acid
+4HOButnsu*lip3535*1OCCCCO*4/3=O02224-hydroxybutanoic acid
+5HOiHxonsulip33*1OCC^XCCC/7O*5/5C/3=O0221235-hydroxy-isohexanoic acid
+8HONnonsulip11*1OCCCCCCCCC/10O*8/3=O0222222138-hydroxy-nonanoic acid
+9,10,17HOStensulip11*1OCCCCCCCC^XC^XCCCCCCC^XCC/11O*9/12O*10/19O*17/3=O0222222211222222139,10,17-trihydroxy-stearic acid
+9b1Achmvalip11*OCCCCCCCCC^XCCCCCCCCCC/11C/3=O022222221222222222339-methyl-nonadecanoic acid
+9HObDconsulip1111*1OCCCCCCCC^XC/11O*9/?C0????????2branched 9-hydroxy-decanoic acid
+9HONnonsu*lip11*1OCCCCCCCCC/11O*9/3=O0222222229-hydroxy-nonanoic acid
+Achmva*lip1111*OCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222223arachidic acid (icosanoic acid)
+aiC15mvalip1510*OCCCCCCCCCCCC^XCC/14C/3=O022222222221233anteiso-pentadecanoic acid
+aiMarmvalip137*OCCCCCCCCCCCCCCC^XCC/16C/3=O02222222222221233anteiso-heptadecanoic acid
+aiPammvalip11*OCCCCCCCCCCCCC^XCC/15C/3=O0222222222221233anteisopalmitic acid
+aiVlmvalip7868*OCC^XCC/3=O/4C01233anteisovaleric acid (2-methyl-butyric acid)
+aLnnmva*lip2013*OCCCCCCCCC=^XCCC=^XCCC=^XCCC/3=O/022222221121121123(9,12,15)-linolenic acid (9,12,15-octadecatrienoic acid)
+Angmva*lip4845*OCC=^ZCC/4C/3=O00133angelic acid ((Z)-2-methylbut-2-enoic acid)
+Behmva*lip1312*OCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222223behenic acid (docosanoic)
+Butmva*lip3636*OCCCC/3=O0223butyric acid
+C10={2}mva*lip22*OC=^XCCCCCCCCCCC/3=O0112222223dec-2-enoic acid
+C12={5}mva*lip1312*OCCCCC=^XCCCCCCC/3=O022211222223dodec-5-enoic acid
+C12={6}mva*lip11*OCCCCCC=^XCCCCCC/3=O022221122223dodec-6-enoic acid
+C12={t6}mva*lip33*OCCCCCC=^ECCCCCC/3=O022221122223dodec-6E-enoic acid
+C13={6}mva*lip11*OCCCCCC=^XCCCCCCC/3=O0222211222223tridec-6-enoic acid
+C13mva*lip86*OCCCCCCCCCCCCC/3=O0222222222223tridecanoic acid
+C14={5}mva*lip33*OCCCCC=^XCCCCCCCCC/3=O02221122222223tetradec-5-enoic acid
+C14={6}mva*lip43*OCCCCCC=^XCCCCCCCC/3=O02222112222223tetradec-6-enoic acid
+C14={7}mva*lip1312*OCCCCCCC=^XCCCCCCC/3=O02222211222223tetradec-7-enoic acid
+C14={8}mva*lip22*OCCCCCCCC=^XCCCCCC/3=O02222221122223tetradec-8-enoic acid
+C15={5}mva*lip22*OCCCCC=^XCCCCCCCCCC/3=O022211222222223pentadec-5-enoic acid
+C15={6}mva*lip11*OCCCCCC=^XCCCCCCCCC/3=O022221122222223pentadec-6-enoic acid
+C15mva*lip3326*OCCCCCCCCCCCCCCC/3=O022222222222223pentadecanoic acid
+C16={11}mva*lip66*OCCCCCCCCCCC=^XCCCCC/3=O0222222222112223hexadec-11-enoic acid
+C16={5}mva*lip22*OCCCCC=^XCCCCCCCCCCC/3=O0222112222222223hexadec-5-enoic acid
+C16={6}mva*lip55*OCCCCCC=^XCCCCCCCCCC/3=O0222211222222223hexadec-6-enoic acid
+C16={?,?,?}mva*lip33@C16{=,=,=}0??????????????3hexadecatrienoic acid
+C16={?,?}mva*lip1715@C16{=,=}0??????????????3hexadecadienoic acid
+C16={c7,c10,c13}mva*lip22*OCCCCCCC=^ZCCC=^ZCCC=^ZCCC/3=O0222221121121123cis-7,10,13-hexadecatrienoic acid
+C16={t2,c9}mva*lip77*OCC=^ECCCCCCC=^ZCCCCCCC/3=O0112222211222223trans-2-cis-9-hexadecadienoic acid
+C16={t2,t4,c9}mva*lip22*OCC=^ECC=^ECCCCC=^ZCCCCCCC/3=O0111122211222223trans-2,4-cis-9-hexadecatrienoic acid
+C17={5}mva*lip22*OCCCCC=^XCCCCCCCCCCCC/3=O02221122222222223heptadec-5-enoic acid
+C17={6}mva*lip11*OCCCCCC=^XCCCCCCCCCCC/3=O02222112222222223heptadec-6-enoic acid
+C18={5}mva*lip22*OCCCCC=^XCCCCCCCCCCCCC/3=O022211222222222223octadec-5-enoic acid
+C18={6}mva*lip11*OCCCCCC=^XCCCCCCCCCCCC/3=O022221122222222223octadec-6-enoic acid
+C18={?,?,?,?}mva*lip11@C18{=,=,=,=}0????????????????3octadecatetraenoic acid
+C18={?}mva*lip3736@C18{=}0????????????????3octadecenoic acid
+C18={t2,t4,t6,c11}mva*lip88*OCC=^ECC=^ECC=^ECCCCC=^ZCCCCCCC/3=O/0111111222112222232,4,6-trans-11-cis-octadecatetraenoic acid
+C18={t5,t8,t11,t14}mva*lip11*OCCCCC=^ECCC=^ECCC=^ECCC=^ECCCC/3=O/022211211211211223trans-5,8,11,14-octadecatetraenoic acid
+C18={t9}mva*lip1917*OCCCCCCCCC=^ECCCCCCCCC/3=O/022222221122222223trans-9-octadecenoic acid
+C18c{9,11}mva*lip00*OCCCCCCCCCCCCCCCCC/12C$11/3=O022222221212222223cyclo-9,11-octadecanoic acid
+C19mva*lip77*OCCCCCCCCCCCCCCCCCCC/3=O0222222222222222223nonadecanoic acid
+C19c{9,11}mva*lip11*OCCCCCCCCCCCCCCCCCC/12C$11/3=O02222222121222222239,11-cyclo-nonadecanoic acid
+C23={c14}mva*lip11*OCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O02222222222221122222223cis-14-tricosenoic acid
+C25={c16}mva*lip11*OCCCCCCCCCCCCCCCC=^ZCCCCCCCCC/3=O0222222222222221122222223cis-16-pentacosenoic acid
+Ccrmva*lip77*OCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222223carboceric acid (heptacosanoic acid)
+cdPammva*lip1312*OCCCCCCCCC=^ZCCCCCCC/3=O0222222211222223cis-palmitoleic (hexadecenoic) acid
+CERnsu*lip190190@CERAMIDE superclass: ceramide (N-acylated sphyngoid)
+Ceroplasticmva*lip00*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222222223ceroplastic acid (pentatriacontanoic acid)
+Crtmva*lip2825*OCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222223cerotic acid (hexacosanoic acid)
+cVacmva*lip2121*OCCCCCCCCCCC=^ZCCCCCCC/3=O022222222211222223cis-vaccenic (cis-11-octadecenoic) acid
+d2Achmva*lip00*OCCCCCCCC=^XCCC=^XCCCCCCCCC/3=O022222211211222222238,11-icosadienoic acid
+d3Achmva*lip00*OCCCCC=^XCCC=^XCCC=^XCCCCCCCCC/3=O022211211211222222235,8,11-icosatrienoic acid
+d4Achmva*lip00*OCCCCC=^XCCC=^XCCC=^XCCC=^XCCCCCC/3=O02221121121121122223arachidonic acid (5,8,11,14-icosatetraenoic acid)
+Dcemva*lip1313*OCCCCCCCCC=C0222222212dec-9-enoic acid
+Dcomva*lip9772*OCCCCCCCCCC/3=O0222222223capric acid (decanoic acid)
+dPammva*lip2222*OCCCCCCCCC=^XCCCCCCC/3=O0222222211222123palmitoleic acid (hexadecenoic acid)
+eStemva*lip00*OCCCCCCCCC=^XCC=^XCC=^XCCCCC/3=O/022222221111112223eleostearic acid (9,11,13-octadecatrienoic acid)
+Gcnsu*lip7856*1OCCO*2/3=O02glycolic acid (2-hydroxyacetic acid)
+Geddicmva*lip00*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222222222223geddic acid (tetratriacontanoic acid)
+gLnnmva*lip11*OCCCCCC=^XCCC=^XCCC=^XCCCCCC/3=O/022221121121122223(6,9,12)-linolenic acid (6,9,12-octadecatrienoic acid)
+GroAnsulip8686A2h012glyceric acid (2,3-dihydroxypropanoic acid). WURCS is for 1-O(C=O)-linked Lac
+Hxomva*lip5939*OCCCCCC/3=O022223hexanoic acid
+iButmva*lip5938*OCCC/4C/3=O0133isobutyric acid
+iC13mva*lip43*OCCCCCCCCCCCC/13C/3=O0222222222133iso-tridecanoic acid
+iC15mva*lip2424*OCCCCCCCCCCCCCC/15C/3=O022222222222133iso-pentadecanoic acid
+iPammva*lip2014*OCCCCCCCCCCCCCCC/16C/3=O0222222222222133isopalmitic acid
+iVlmva*lip1919*OCCCC/5C/3=O02133isovaleric acid
+Jalnsu*lip6865*1OCCCCCCCCCCC^SCCCCC/13O*11/3=O0222222222122223jalapinolic acid (11S-hydroxy-hexadecanoic acid)
+Lacnsulip245238*1OCC^XO*2/4C/3=O013lactic acid (2-hydroxypropanoic acid) (substituent for 2-ether: 1-carboxyethyl). WURCS is for 1-O-linked Lac
+Lacceroicmva*lip11*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O02222222222222222222222222222223lacceroic acid (dotriacontanoic acid)
+Laumva*lip607485*OCCCCCCCCCCCC/3=O022222222223lauric acid (dodecanoic acid)
+Ligmva*lip2121*OCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222223lignoceric acid (tetracosanoic acid)
+Linmva*lip3121*OCCCCCCCCC=^ZCCC=^ZCCCCCC/3=O/022222221121122223linoleic acid (cis,cis-9,12-octadecadienoic acid)
+LIPnsu*lip1227663A superclass: lipid residue
+Marmva*lip3723*OCCCCCCCCCCCCCCCCC/3=O02222222222222223margaric acid (heptadecanoic acid)
+Monmva*lip88*OCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O0222222222222222222222222223montanic acid (octacosanoic acid)
+Mycolicnsu*lip6218*1OCC^XC^XCCCCCCCCCCCCCCC/5O*3/4CCCCCCCCCCCCCC/3=O01122222222222222322222222222223corynomycolic acid (C32)
+Myrmva*lip568463*OCCCCCCCCCCCCCC/3=O02222222222223myristic acid (tetradecanoic acid)
+Nnomva*lip85*OCCCCCCCCC/3=O022222223pelargonic acid (nonanoic acid)
+Ocomva*lip6447*OCCCCCCCC/3=O02222223octanoic acid
+Olemva*lip7664*OCCCCCCCCC=^ZCCCCCCCCC/3=O022222221122222223oleic acid (cis-9-octadecenoic acid)
+Pammva*lip549459*OCCCCCCCCCCCCCCCC/3=O0222222222222223palmitic acid (hexadecanoic acid)
+Phthimva*lip123*OCC=^XCC^XCCCCCCCCCCCCCCCCCCCC/8C/6C/4C/3=O001121222222222222222223333+C27-phthienoic acid (2,4,6-trimethyl-tetracos-2-enoic acid)
+Psyllicmva*lip00*OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/3=O022222222222222222222222222222223psyllic acid (tritriacontanoic acid)
+Ricnnsu*lip00*1OCCCCCCCCC=^ZCCCCC^RCCCC/14O*12/3=O022222221121222223ricinoleic acid (12-R-hydroxy-cis-9-octadecenoic acid)
+RRDhpansu*lip22*1OC^RCC^RCC/4O*2/6O*4/3=O012132R,4R-dihydroxy-valeric acid (dihydroxypentanoic acid)
+SPHnsu*lip55@SPHINGOID superclass: sphyngoid
+SRDhpansu*lip55*1OC^SCC^RCC/4O*2/6O*4/3=O012132S,4R-dihydroxy-valeric acid (dihydroxypentanoic acid)
+SS3,5HOHexnsu*lip77*1OCCC^SCC^SC/7O*5/5O*3/3=O0212133S,5S-dihydroxyhexanoic acid
+Stemva*lip193156*OCCCCCCCCCCCCCCCCCC/3=O022222222222222223stearic acid (octadecanoic acid)
+Tigmva*lip6157*OCC=^ECC/4C/3=O00133tiglic acid ((E)-2-methylbut-2-enoic acid)
+Udomva*lip2314*OCCCCCCCCCCC/3=O02222222223undecanoic acid
+Vacmva*lip2929*OCCCCCCCCCCC=^XCCCCCCC/3=O022222222211222223vaccenic acid (11-octadecenoic acid)
+Vlmva*lip77*OCCCCC/3=O02223valeric acid
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+9b1SphdC19nsu*sph3231*1OCCCC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233(4E,8E)-9-methyl-4,8-sphingadienine-C18
+cis-Sphnsu*sph00*1OCC^SC^RC=^ZCCCCCCCCCC/5O*3/4N*2 any cis-sphingenine (2S,3R,4Z-2-amino-4-en-1,3-diol) (4Z-sphingenine)
+cis-SphC16nsu*sph00*1OCC^SC^RC=^ZCCCCCCCCCCCC/5O*3/4N*22111122222222223cis-hexadecasphingosine
+cis-SphC18nsu*sph11*1OCC^SC^RC=^ZCCCCCCCCCCCCCC/5O*3/4N*2211112222222222223cis-sphingosine
+cis-SphC20nsu*sph00*1OCC^SC^RC=^ZCCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223cis-icosasphingosine
+cis-SphC22nsu*sph00*1OCC^SC^RC=^ZCCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223cis-sphingosine C22
+phSphnsu*sph2222*1OCC^SC^SC^RCCCCCCCCCC/6O*4/5O*3/4N*2 any phytosphingosine (2S,3S,4R-2-amino-1,3,4-triol)
+phSphC18nsu*sph128128*1OCC^SC^SC^RCCCCCCCCCCCCCC/6O*4/5O*3/4N*2211122222222222223phytosphingosine
+phSphC20nsu*sph1414*1OCC^SC^SC^RCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*221112222222222222223icosaphytosphingosine
+phSphC22nsu*sph00*1OCC^SC^SC^RCCCCCCCCCCCCCCCCCC/6O*4/5O*3/4N*22111222222222222222223phytosphingosine C22
+RRSphnC16nsu*sph00*1OCC^RC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223RR-hexadecasphynganine (D-threo-2-amino-1,3-hexadecanediol)
+RRSphnC22nsu*sph00*1OCC^RC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223RR-sphinganine C22
+Sphnsu*sph3636*1OCC^SC^RC=^ECCCCCCCCCC/5O*3/4N*2 any sphingosine, any sphingenine (2S,3R,4E-2-amino-4-en-1,3-diol) (4E-sphingenine)
+SphC16nsu*sph33*1OCC^SC^RC=^ECCCCCCCCCCCC/5O*3/4N*22111122222222223hexadecasphingosine
+SphC18nsu*sph1010*1OCC^SC^RC=^ECCCCCCCCCCCCCC/5O*3/4N*2211112222222222223sphingosine
+SphC20nsu*sph11*1OCC^SC^RC=^ECCCCCCCCCCCCCCCC/5O*3/4N*221111222222222222223icosasphingosine
+SphC22nsu*sph00*1OCC^SC^RC=^ECCCCCCCCCCCCCCCCCC/5O*3/4N*22111122222222222222223sphingosine C22
+Sphdnsu*sph3535*1OCC^SC^RC=^ECCCC=^ECCCCCC/5O*3/4N*2 any 4E,8E-sphingadienine
+SphdC18nsu*sph55*1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/5O*3/4N*22111122112222222234E,8E-sphingadienine
+Sphnnsu*sph66*1OCC^SC^RCCCCCCCCCCC/5O*3/4N*2 any sphinganine (D-erythro- or D-threo-2-amino-1,3-diol C14-24)
+Sphtnsu*sph55*1OCC^SC^RC=^ECCCC=^ECC=^ECCCC/5O*3/4N*2 any 4E,8E,10E-sphingatrienine
+SR9b1SphdC18nsu*sph66*1OCC^SC^RC=^ECCCC=^ECCCCCCCCC/11C/5O*3/4N*2211112210222222233(2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C17
+SR9b1SphdC19nsu*sph112112*1OCC^SC^RC=^ECCCC=^ECCCCCCCCCC/11C/5O*3/4N*22111122102222222233(2S,3R,4E,8E)-9-methyl-4,8-sphingadienine-C18
+SRSphnC16nsu*sph00*1OCC^SC^RCCCCCCCCCCCCC/5O*3/4N*22112222222222223SR-hexadecasphynganine (D-erythro-2-amino-1,3-hexadecanediol)
+SRSphnC18nsu*sph1111*1OCC^SC^RCCCCCCCCCCCCCCC/5O*3/4N*2211222222222222223SR-sphinganine (D-erythro-2-amino-1,3-octadecanediol)
+SRSphnC20nsu*sph00*1OCC^SC^RCCCCCCCCCCCCCCCCC/5O*3/4N*221122222222222222223SR-icosasphinganine (D-erythro-2-amino-1,3-icosanediol)
+SRSphnC22nsu*sph00*1OCC^SC^RCCCCCCCCCCCCCCCCCCC/5O*3/4N*22112222222222222222223SR-sphinganine C22
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+2dmyoIno3Nnsuino13131d1212_3*N1211112,3-dideoxy-3-amino-myo-inositol
+alloInonsu*ino00112222111111allo-inositol (cis-1,2-trans-3,4,5,6-cyclohexanehexol)
+chiroInonsuino1212112122111111chyro-inositol (D-form: cis-1,2,4-trans-3,5,6-cyclohexanehexol)
+cisInonsu*ino00111111111111cis-inositol (cis-1,2,3,4,5,6-cyclohexanehexol)
+epiInonsu*ino00122222111111epi-inositol (cis-1-trans-2,3,4,5,6-cyclohexanehexol)
+mucoInonsu*ino00112112111111muco-inositol (cis-1,2,4,5-trans-3,6-cyclohexanehexol)
+myoInonsu*ino496493111212111111myo-inositol (cis-1,2,3,5-trans-4,6-cyclohexanehexol) [2OH ax, other OH eq]
+myoIno1N3Nnsu*ino55111212_1*N_3*N1111111,3-dideoxy-1,3-diamino-myo-inositol (2-epi-streptamine)
+myoIno2Nnsu*ino22111212_2*N1111112-deoxy-2-amino-myo-inositol
+neoInonsu*ino00111222111111neo-inositol (cis-1,2,3-trans-4,5,6-cyclohexanehexol)
+scylloInonsu*ino11121212111111scyllo-inositol (cis-1,3,5-trans-2,4,6-cyclohexanehexol) [all OH eq]
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+Abunsupep11A2dm_2*N0123aminobutyric acid
+Aibnsu*pep52Admm_2*N0033aminoisobutyric acid
+Alansupep786559A2m_2*N013alanine
+Argnsupep21A2dddh_2*N_5*1NCN*2/3=N0122201arginine
+Asnnsupep206200A2dA_2*N_4*N0120asparagine
+Aspnsupep2626A2dA_2*N0120aspartic acid
+aThrnsupep7068A22m_2*N0113allothreonine (2S,3S)
+Cysnsupep1414A2h_2*N_3*S012cysteine
+Glnnsupep98A2ddA_2*N_5*N01220glutamine
+Glunsupep121101A2ddA_2*N01220glutamic acid
+Glynsu*pep140133Ah_2*N02glycine
+HSernsupep44A2dh_2*N0122homoserine
+Hypnsupep177A2dxh_2-5*N*01212hydroxyproline (two isomers)
+iGlnnsupep1310Add2A_4*N_5*N02210isoglutamine
+Ilensupep88A2ddm_2*N_3*C011233isoleucine
+Ivansupep92A2dm_2*N_2*C00233isovaline (a-methyl-aminobutyric acid)
+Leunsupep106A2ddm_2*N_4*C012133leucine
+Lysnsupep7872A2dddh_2*N_6*N012222lysine
+Metnsupep11A2dh_2*N_4*SC01223methionine
+mPmN2nsu*pep5747A2ddd1A_2*N_6*N0122210meso-diaminopimelic acid (HOOC-(S)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH)
+Nlensupep00A2dddm_2*N012223norleucine
+Nvansupep00A2ddm_2*N01223norvaline
+Ornnsupep54A2ddh_2*N_5*N01222ornithine
+PEPnsu*pep44AC_2*N superclass: aminoacid
+Phensupep5555A2_2*N_2*C(CC^ZCC^ZCC^Z$3)012011111phenylalanine
+Plynsupep00A2dddh_2*N_6*NCC^RC^RCC=^ZN$4/5C/3=O012222011213pyrrolysine (N6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-lysine)
+PmN2nsu*pep3222A2ddd2A_2*N_6*N0122210diaminopimelic acid (HOOC-(R)CH(NH2)-CH2-CH2-CH2-(R)CH(NH2)-COOH)
+Pronsupep94A2ddh_2-5*N*01222proline
+RRCetLysnsu*pep00A2dddh_2*N_6*NC^RCO/4=O/3C012222013(2R,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys)
+RSCetLysnsu*pep55A2dddh_2*N_6*NC^RCO/4=O/3C012222013(2R,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from D-Lys)
+Secnsupep00A2h_2*N_3*Se012selenocysteine
+Sernsupep155127A2h_2*N012serine
+SRCetLysnsu*pep99A1dddh_2*N_6*NC^RCO/4=O/3C012222013(2S,8R)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys)
+SSCetLysnsu*pep77A1dddh_2*N_6*NC^RCO/4=O/3C012222013(2S,8S)-N(epsilon)-(1-carboxyethyl)lysine (derived from L-Lys)
+Taunsu*pep11*1OSCCN*3/3=O/3=O022taurine (2-aminoethanesulfonic acid)
+Thrnsupep138125A21m_2*N0113threonine (2S,3R)
+Trpnsupep33A2_2*N_2*C(CC^ZCC^ZCC^ZC$4/5NC$3)01201001111tryptophan
+Tyrnsupep2424A2_2*N_2*C(CC^ZCC^ZCC^Z$3)/6O012011011tyrosine
+Valnsupep228A2dm_2*N_3*C01133valine
Residue Size Type Abundance Structures WURCSProton count / Atom types Description
+2,3HOBznsu* 119*7OC(CC^ZCC^ZCC^Z$4)/6O*3/5O*2/3=O00011102,3-dihydroxybenzoic acid
+2,4HO3,3,4MePro-5-oxonsu 44AxCXA-2x_2-5*N*_3*C_3*C_4*C000003332,4-dihydroxy-3,3,4-trimethyl-5-oxoproline
+2HOGltnsu 55*1OCC^XCCCO*5/7=O/4O*2/3=O012202-hydroxyglutaric acid
+2HOSucnsu 2423*1OCC^XCCO*4/6=O/4O*2/3=O0120malic acid (2-hydroxysuccinic acid)
+2NBznsu* 44*7OC(CC^ECC^ZCC^Z$4)/5N*2/3=O00111102-aminobenzoic acid (anthranilic acid)
+3,4,8HOPhetnsu* 199199*8OCC(CC^ECC^ECC^Z$4$5)/8O*4/7O*3010011223,4,8-trihydroxy-ethylbenzene (phenylethan-3,4,8-triol, hydroxytyrosol)
+3,4HO1,3MePro-5-oxonsu 33AxXxA_2-5*N*/2C_3*C01010333,4-dihydroxy-N,3-dimethyl-5-oxoproline
+3HO2,3MePro-5-oxonsu 1616AaXdA-2x_2-5*N*_2*C_3*C00020333-hydroxy-2,3-dimethyl-5-oxoproline (RR, SS, RS, SR = unknown)
+3HO3MeGltnsu 4646*1OCCC^XCCO*5/7=O/5C/5O*3/3=O0202033-hydroxy-3-methylglutaric acid
+3HOBznsu* 11*7OC(CC^ECC^ZCC^Z$4)/6O*3/3=O01011103-hydroxybenzoic acid (m-hydroxybenzoic acid)
+4HOBznsu* 4135*7OC(CC^ZCC^ECC^Z$4)/7O*4/3=O01101104-hydroxybenzoic acid (p-hydroxybenzoic)
+4NBznsu* 77*7OC(CC^ZCC^ECC^Z$4)/7N*4/3=O01101104-aminobenzoic acid
+Acmva* 2475811469*OCC/3=O03acetic acid
+Aepnsu* 3832*1OPCCN*3/3O/3=O0222-amino-ethylphosphonic acid
+Allylmva* 8181*OCC=C212allyl alcohol
+Ammva* 233217*OCC/3=N13acetimidic acid (HO-C(=NH)-CH3)
+ANY * 200111 superclass: any residue
+Apigeninnsu* 117117@apigenin~00100101000110115,7,4'-trihydroxyflavone (atom 1 is O)
+Bnmva* 3434*OC(CC^ZCC^ZCC^Z$4)0111112benzoic alcohol
+bResnsu* 11*7OC(CC^ECC^ECC^Z$4)/7O*4/5O*2/3=O00101102,4-dihydroxybenzoic acid (beta-resorcyclic acid)
+Bzmva* 172149*OC(CC^ZCC^ZCC^Z$4)/3=O0111110benzoic acid
+Cnsu* 395*OCO*/3=O carbonic acid
+Cafnsu* 262260*9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8O*3/3=O010011110caffeic acid (E-3-(3,4-dihydroxyphenyl)-2-propenoic)
+Catalpolnsu* 8281@catalpol~1011111012catalpol aglycon (as in Pubchem, hydroxy function at 1,6,10
+CetEtNnsu 66*1OCCNC^XCO*3/7=O/6C221302-(1-carboxyethylamino)ethanol [N-(2-hydroxyethyl)alanine]
+Chonsu* 311234*OCCNC/5C/5C22?choline (2-(trimethylammonio)ethanol)
+Cinnsu* 9289*OCC=^EC(CC^ZCC^ZCC^Z$4)/3=O011111110cinnamic acid (E-3-phenylprop-2-enoic)
+Cmmva* 204176*NCO/3=O carbamic acid (H2N-COOH) (WURCS is given for N-linked Cm)
+Cyanidinnsu* 8686@cyanidin~00010101000100113,3',4',5,7-pentahydroxyflavylium (atom 1 is O)
+Diosgeninnsu* 7171@diosgenin~221201211022012113313022123diosgenin (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
+Echinocysticnsu* 9999@echinocystic~221012201021002101202233333033echinocystic acid (olean-12-en-3b,16a-diol-28-oic acid)
+EtNnsu* 19881501*1OCCN*2222-aminoethanol (ethanolamine)
+Fmva* 203*F fluorine
+Fernsu* 298244*9OCC=^EC(CC^ECC^ECC^Z$4)/9O*4/8OC/3=O0100111103ferulic acid (E-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic)
+Fomva* 216161*OC=O formic acid
+Gallicnsu* 224135*7OC(CC^ECC^ZCC^E$4)/8O*5/7O*4/6O*3/3=O01000103,4,5-trihydroxybenzoic acid (gallic acid)
+Gentnsu* 66*7OC(CC^ECC^ECC^Z$4)/8O*5/5O*2/3=O00110102,5-dihydroxybenzoic acid (gentisic acid)
+Gltnsu* 00*OCCCCCO*/7=O/3=O02220glutaric acid (HOOC-CH2-CH2-CH2-COOH)
+Glycyrrheticnsu* 3636@glycerrhetic~221012201001002201202223333330enoxolone
+Hederageninnsu* 138138@hederagenin~221012201021002201202223333033hederagenin (olean-12-en-3b,23-diol-28-oic acid), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0278691509001951-gr1.jpg
+Hmnsu* 182*OCO*2hydroxymethyl substituent (formic acetal
+INOnsu* 139137QQQQQQ superclass: any inositol
+Kaempferolnsu* 246246@kaempferol~00000101000110113,5,7,4'-tetrahydroxyflavone (atom 1 is O)
+Luteolinnsu* 6666@luteolin~00100101000100115,7,3',4'-tetrahydroxyflavone (atom 1 is O)
+Malnsu* 113112*OCCCO*/5=O/3=O020malonic acid (HOOC-CH2-COOH)
+mCoumnsu* 11*9OCC=^EC(CC^ECC^ZCC^Z$4)/8O*3/3=O010111110m-coumaric acid (E-3-(3-hydroxyphenyl)-2-propenoic)
+Menthiafolicnsu 8156@menthiafolic~0012201233menthiafolic acid (6-hydroxy-2,6-dimethyl-octa-2E,7-dienoic acid), can be R/S at C6
+MVAmva* 00 superclass: any monovalent residue
+Myricetinnsu* 3939@myricetin~00000101000100013,5,7,3',4',5'-hexahydroxyflavone (atom 1 is O)
+NFomva* 11*NC=O formamide (used e.g. in NFo(1-6)aDGalpA)
+NH2mva* 280184*N ammonia
+nucAnsu* 2424a222h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1111210001adenosine (A, bDRibf + 6-aminopurine)
+nucCnsu* 2929a222h-1b_1-4_1*NCN=^ECC=^ZC$2/5N/3=O_5*OPO/3O/3=O111120011cytidine (C, bDRibf + 4-amino-1H-pyrimidine-2-one)
+nucdAnsu* 33ad22h-1b_1-4_1*(NC^ZCC^ENC^ZN$3/4N^ZC$2)/5N_5*OPO/3O/3=O1211210001deoxyadenosine (dA, bD2dRibf + 6-aminopurine)
+nucdGnsu* 33ad22h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1211200001deoxyguanosine (dG, bD2dRibf + 2-amino-6-hydroxypurine)
+nucdTnsu* 2424ad22h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1211200013deoxythymidine (dT, bD2dRibf + 5-methyluracil)
+nucdUnsu* 22ad22h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O121120011deoxyuridine (dU, bD2dRibf + 2-oxy-4-oxy-pyrimidine)
+nucGnsu* 3737a222h-1b_1-4_1*(NC^ZCN^ZC$2)/4CNC=^ZN$3/10N/8=O_5*OPO/3O/3=O1111200001guanosine (G, bDRibf + 2-amino-6-hydroxypurine)
+nucTnsu* 1313a222h-1b_1-4_1*NCNCC=^ZC$2/6C/5=O/3=O_5*OPO/3O/3=O1111200013thymidine (T, bDRibf + 5-methyluracil)
+nucUnsu* 7676a222h-1b_1-4_1*NCNCC=^ZC$2/5=O/3=O_5*OPO/3O/3=O111120011uridine (U, bDRibf + 2-oxy-4-oxy-pyrimidine)
+oCoumnsu* 33*9OCC=^EC(CC^ECC^ZCC^Z$4)/7O*2/3=O001111110o-coumaric acid (E-3-(2-hydroxyphenyl)-2-propenoic)
+Oleanolicnsu* 419419@oleanolic~221012201021002201202233333033oleanolic/oleanic acid (olean-12-en-3b-ol-28-oic acid) (http://en.wikipedia.org/wiki/Oleanolic_acid)
+Orsnsu* 4938@orsellinic~001010032,4-dihydroxy-6-methylbenzoic acid (orsellinic acid), carboxyl group is C7
+Pnsu* 101305477*OPO*/3O/3=O phosphoric acid
+pCoumnsu* 287241*9OCC=^EC(CC^ZCC^ECC^Z$4)/9O*4/3=O011011110p-coumaric acid (E-3-(4-hydroxyphenyl)-2-propenoic)
+Phmva* 11*O(CC^ZCC^ZCC^Z$3)011111phenol
+phCer-olnsu* 11@phthioceranol222222222222222221212222112333phthioceranol
+PhNO2mva* 55*O(CC^ZCC^ZCC^Z$3)/7N=O*4/7O011011@paranitrolhenol~
+Polygalacicnsu* 6868@polygalacic~211012201021002101202223333033polygalacic acid (olean-12-en-2b,3b,16a,23-tetrol-28-oic acid), atom numbering: http://patentimages.storage.googleapis.com/EP2011517A1/imgf0003.png
+Ppmva* 6635*OCCC/3=O023propanoic acid
+Prcatnsu* 119*7OC(CC^ECC^ECC^Z$4)/7O*4/6O*3/3=O01001103,4-dihydroxybenzoic acid (protocatechuic acid)
+Pro-5-oxonsu 00AxddA_2-5*N*012205-oxoprolin (pyroglutamic acid, pidolic acid)
+Protopanaxadiol20snsu* 7474@20S-protopanaxadiol~22101220102110221330322103333320S-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
+Protopanaxatriol20snsu* 3838@20S-protopanaxatriol~22101120102110221330322103333320S-protopanaxatriol (dammar-24-en-3b,6a,12b,20S-tetrol)
+Pyrnsu 594529*OC^XO*/3CO/6=O/3C003pyruvic acetal (2-oxopropanoic acid acetal)
+Quercetinnsu* 249248@quercetin~00000101000100113,5,7,3',4'-pentahydroxyflavone
+RR3HO3MePro-5-oxonsu* 33A26dA_2-5*N*_3*C010203(2R,3R)-3-hydroxy-3-methyl-5-oxoproline
+Snsu* 567316*OSO*/3=O/3=O sulfuric acid
+Salnsu* 1919*7OC(CC^ECC^ZCC^Z$4)/5O*2/3=O00111102-hydroxybenzoic acid (salicylic acid)
+Sinnsu* 6857*9OCC=^EC(CC^ECC^ZCC^E$4)/10OC/9O*4/8OC/3=O01000111033sinapic/sinapinic acid (E-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic)
+Solanidinensu* 2020@solanidine~221201211022012113313122123solanidine (solanid-5-en-3b-ol), atom numbering: https://ars.els-cdn.com/content/image/1-s2.0-S0735821098800046-fx1.gif
+SoyasapogenolAnsu* 5353@soyasapogenol_A~221012201021002201201132333333soyasapogenol A (olean-12-en-3b,21b,22b,24-tetrol)
+SoyasapogenolBnsu* 8080@soyasapogenol_B~221012201021002201202132333333soyasapogenol B (olean-12-en-3b,22b,24-triol)
+Steviolnsu* 6363@steviol~22201220102202202303steviol ((5b,8a,9b,10a,13a)-13-hydroxykaur-16-en-18-oic acid)
+Subst1 * 782695@Subst1 alias: another substituent
+Subst2 * 348326@Subst2 alias: another substituent
+Subst3 * 3935@Subst3 alias: another substituent
+Subst4 * 99@Subst4 alias: another substituent
+Subst5 * 00@Subst5 alias: another substituent
+Subst * 88278542@Subst alias: another substituent
+Sucnsu* 9780*OCCCCO*/6=O/3=O0220succinic acid (HOOC-CH2-CH2-COOH)

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:

Type is a structural class of the residue:

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:

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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