mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=CCCCCCCCCC(=O)O</smiles> is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has a role as a plant metabolite and an antifungal drug. It is a conjugate acid of a 10-undecenoate.
The molecule <smiles>COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1[O-]</smiles> is A hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the ortho-phenolic groups of demethylsulochrin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as hydroxy monocarboxylic acid anion, phenolate anion.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCC(O)=O</smiles> is biologically active derivative of anandamide. Its functional parent is arachidonic acid. It is a conjugate acid of N-arachidonoylglycinate. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>O(C1=CC(NC(CCC(O)=O)C)=C2N=CC=CC2=C1)C</smiles> is Carboxyprimaquine. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCC(=O)C(C)C(=O)NCCO)O)O</smiles> is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the 24-hydroxy group of (24R)-24-hydroxy-N-(2-hydroxyethyl)-2-methyl-3-oxopentacosanamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a hydroxy fatty amide ascaroside, a N-acylethanolamine and a monocarboxylic acid amide.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)CO</smiles> is Floribundoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1C(N2C=3C(C(=C2)CC(O)=O)=CC=CC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is Indole-3-acetyl-N-beta-D-glucose. It is also related to or classified as N-glycosyl compound . It is also related to or classified as indoles.
The molecule <smiles>CC(C)=CCC\C(C)=C\CO</smiles> is A monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has the role of volatile oil component. It has the role of fragrance. It has the role of allergen. It has the role of plant metabolite. It is also related to or classified as 3,7-dimethylocta-2,6-dien-1-ol . It is also related to or classified as primary alcohol . It is also related to or classified as monoterpenoid.
The molecule <smiles>C[C@@H](C(=O)[O-])OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (S)-2-O-sulfolactic acid.
The molecule <smiles>C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-histidine and L-alanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC(=C1)O)CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-(3-hydroxyphenyl)propanoic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-(3-hydroxyphenyl)propanoic acid.
The molecule <smiles>N[C@H](Cc1c[nH]cn1)C(O)=O</smiles> is an optically active form of histidine having D-configuration. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of D-histidinate(1-). It is also related to or classified as D-alpha-amino acid . It is also related to or classified as histidine .
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C(=O)O</smiles> is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=S(=O)(CC(C(O)=O)SC[C@@H](C(=O)[O-])[NH3+])[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-cysteine derivative.
The molecule <smiles>[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])C)CC=1N=CNC1</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3. It has the role of metabolite. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CCCCC[C@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O</smiles> is a C20 hydroxy fatty acid having (5S)-, (14R)- and (15R)-hydroxy groups as well as (6E)- (8Z)-, (10E)- and (12E)-double bonds. It is a lipoxin, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C(O)C=C(OC)C2)C(=O)/C=C/C=3C(O)=CC=CC3)CO</smiles> is Androechin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C(C(=C1)[N+]#N)S(=O)(=O)[O-]</smiles> is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
The molecule <smiles>OC([O-])=O</smiles> is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has the role of cofactor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of carbonate. It is also related to or classified as carbon oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C</smiles> is a secondary carboxamide resulting from the foraml condensation of the carboxy group of (2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoic acid with the alpha-amino group of N,3-dimethyl-L-valinamide. It has a role as an antineoplastic agent and a matrix metalloproteinase inhibitor. It is a secondary carboxamide and a hydroxamic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cn1c2c(cc3ccccc13)nc1ccccc21</smiles> is an organic heterotetracyclic compound that is 5H-indolo[3,2-b]quinoline in which the hydrogen at position N-5 is replaced by a methyl group. It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of cysteine protease inhibitor. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>CC(C)=CCC\C(C)=C\C=O</smiles> is A monoterpenoid that is (2E,6E)-octa-2,6-dienal substituted by methyl groups at positions 3 and 7. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as polyprenal .  It is also related to or classified as enal . It is also related to or classified as monoterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a very long-chain omega-6 fatty acid that is octacosanoic acid having four double bonds located at positions 13, 16, 19, 22 (the 13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoate.
The molecule <smiles>Nc1nc2NC3OC4COP([O-])(=O)O[C-]4C(=O)C3Nc2c(=O)[nH]1</smiles> is the dianion resulting from deprotonation of the phosphate group as well as removal of the acidic proton from the carbon adjacent to the 2-oxo group of precursor Z. It is also related to or classified as dialkyl phosphate anion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@@H](OC)[C@@H]([C@@H]4OC)OC)C)=CC3C)C=C2C(=O)C5(C1(O)C(=O)C=C(OC)C5O)O</smiles> is 4,4a,11,12a-tetrahydroxy-3-methoxy-10-methyl-8-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4H-tetracene-1,5,12-trione. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[H][C@]1(CCC2(C)OC2C1)C(C)=C</smiles> is the (R)-enantiomer of limonene 1,2-epoxide. It is also related to or classified as limonene 1,2-epoxide .
The molecule <smiles>CCCN(CCC)CCNC(=O)C1=CC2=C(O1)C3=CC=CC=C3N=C2C</smiles> is N-[2-(dipropylamino)ethyl]-4-methyl-2-furo[3,2-c]quinolinecarboxamide. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>Oc1cccc(C(=O)N[C@H]2COC(=O)[C@H](COC(=O)[C@H](COC2=O)NC(=O)c2cccc(O)c2O)NC(=O)c2cccc(O)c2O)c1O</smiles> is A macrotriolide produced by certain members of Enterobacteriaceae, e.g. Escherichia coli and Salmonella. It has the role of siderophore. It has the role of bacterial metabolite. It is a conjugate acid of enterobactin(6-). It is a conjugate acid of enterobactin(1-).   It is also related to or classified as catechols . It is also related to or classified as crown compound . It is also related to or classified as macrotriolide, polyphenol.
The molecule <smiles>[C@@H]1(O)[C@H](O)[C@H]([C@H](O[C@@H]2[C@H](C(O[C@@H]([C@H]2O)CO)O)NC(C)=O)O[C@@H]1CO)O</smiles> is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It has the role of epitope. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide.
The molecule <smiles>[C-]#N.[C-]#N.C(=O)=[Fe]</smiles> is an iron coordination entity consisting of two cyano and one carbonyl group coordinated to a central iron atom. It is a metal carbonyl and an iron coordination entity.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCCCCCCCC(O)=O</smiles> is an alpha,omega-dicarboxylic acid that is nonane with two  carboxylic acid groups at positions C-1 and C-9. It has the role of metabolite. It is a conjugate acid of undecanedioic acid anion. It is also related to or classified as alpha,omega-dicarboxylic acid.
The molecule <smiles>C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)O)OC(=O)C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.
The molecule <smiles>OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O</smiles> is beta-D-fructofuranose. It has the role of mouse metabolite. It is also related to or classified as D-fructofuranose .
The molecule <smiles>[C@H]1(O)[C@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has beta configuration at the anomeric centre. It is a conjugate acid of 6-sulfo-beta-D-quinovose(1-). It is also related to or classified as 6-sulfo-D-quinovose .
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]</smiles> is a heme. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.
The molecule <smiles>C12(C3(C(=CCC1)C)CCC2C(C3)(C)C)C</smiles> is an alpha-neoclovene. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC</smiles> is (3R,9R,10R)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=S(=O)(C=CC([O-])=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as acrylic acid .
The molecule <smiles>[C@]1([C@@H](CCCC(C)C)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]</smiles> is A member of the class of phytosterols that is 5beta-cholestane carrying a hydroxy substituent at the 3beta-position. It has the role of plant metabolite. It has the role of environmental contaminant. It has the role of human urinary metabolite. It is also related to or classified as phytosterols, cholestanoid, 3-hydroxy steroid.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@H]5[C@@H](O)CCC([C@H]5C2)=O)C</smiles> is Penicibrocazine D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a nicotinamide dinucleotide that is NADH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NADH(2-).
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5O[C@H](C(O)[C@@H]5O)CO</smiles> is 5,7,3',4'-Tetrahydroxyflavanone 7-alpha-L-arabinofuranosyl-(1->6)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@H]1(O)[C@@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O</smiles> is A 6-sulfo-D-quinovose that has alpha configuration at the anomeric centre. It is a conjugate acid of 6-sulfo-alpha-D-quinovose(1-). It is also related to or classified as 6-sulfo-D-quinovose .
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC</smiles> is a diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has a role as a plant metabolite. It is a bridged compound, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a triol and a diterpene alkaloid. It derives from a hydride of an aconitane.
The molecule <smiles>O=C(N)C1=CN(O)[C@@H](C1)C(=O)O</smiles> is Dretamycin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@]1([C@@H](CCC(C(C)C)CC)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]</smiles> is A member of the class of phytosterols that is coprostanol carrying an additional ethyl substituent at position 24. It has the role of plant metabolite. Its functional parent is coprostanol. It is also related to or classified as phytosterols, 3-hydroxy steroid.
The molecule <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc([O-])cc(O)c2C1=O</smiles> is A flavonoid oxoanion that is a trianionic form of 3,3'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O</smiles> is a tetrol that is butane which is substituted at positions 2 and 3 by 3,4-dihydroxybenzyl groups. Masoprocol, the meso-form found in the leaves of the creosote bush (Larrea divaricata), is a potent lipoxygenase inhibitor. It has a role as an antioxidant and a plant metabolite. It is a member of catechols, a tetrol and a lignan.
The molecule <smiles>F[Be--](F)(F)F</smiles> is tetrafluoroberyllate(2-). It is also related to or classified as beryllium coordination entity, perfluorometallate anion.
The molecule <smiles>C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-fucopyranose with a beta-configuration at the anomeric position. It is also related to or classified as D-fucopyranose .
The molecule <smiles>OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-sulfo-D-quinovose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C[C@H]1[C@]23CC(C[C@H]2C=C([C@@H]3CC(=O)O1)C(=O)[O-])(C)C</smiles> is a monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopentalenolactone D.
The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)C4=CC=C(O)C=C4)O</smiles> is major microspecies at pH 7.3. Its functional parent is pelargonidin(1-). It is also related to or classified as oxonium betaine.
The molecule <smiles>CC1=CC(=CC=C1)CSC2=NC3=C(C(=C(S3)C)C)C(=O)N2CC4=CC=CO4</smiles> is 3-(2-furanylmethyl)-5,6-dimethyl-2-[(3-methylphenyl)methylthio]-4-thieno[2,3-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=C2C(=C(C(N2)=CC3=NC(C(=C3C)CC)=CC=4NC(=C(C4C)CCC(=O)O)C=C5N=C1C(=C5CCC(=O)O)C)CC)C</smiles> is A member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin. It is also related to or classified as mesoporphyrins.
The molecule <smiles>O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A alpha-D-GalpA-(1->4)-D-GalpA in which the anomeric hydroxy group has alpha- configuration. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of alpha-D-GalpA-(1->4)-alpha-D-GalpA(2-). It is also related to or classified as alpha-D-GalpA-(1->4)-D-GalpA .
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](OS(O)(=O)=O)[C@H](O)[C@H]%10NC(=O)C)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)CN)O)O)N</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of glycyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a glycyl-AMP and a glycyl-AMP zwitterion.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)NC(=O)C</smiles> is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It derives from a D-galactopyranose.