mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)=CCC[C@@]1(C)[C@@]2(CC[C@]3(CC=4C5=CC=CC=C5NC4[C@]3(C)[C@@]2(C)CC[C@]1([H])O)[H])[H]</smiles> is emindole SB. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. It is also related to or classified as terpenoid indole alkaloid.
The molecule <smiles>CCCCNC(=O)[C@H](CO)NC(=O)CC1=CC=CS1</smiles> is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-serine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](CC1)(C)C</smiles> is a phospholipid consisting of 1,1-dimethylpiperidinium-4-yl hydrogen phosphate in which the hydrogen is replaced by a stearyl (octadecyl) group. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a phospholipid and an ammonium betaine. It derives from an octadecan-1-ol.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1C(OC=C2C)O</smiles> is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer) It is a cyclopentapyran and a lactol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O[C@H]4[C@@H]([C@H](C(O[C@H]4C(=O)O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is an oligosaccharide sulfate consisting of 2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 6-O-sulfo-2-sulfoamino-alpha-D-glucopyranosyl and 2-O-sulfo-L-idopyranuronic acid residues joined in sequence by (1->4) glycosidic bonds. It is an oligosaccharide sulfate and a member of sulfamic acids.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(N)=O)c34</smiles> is an ergoline alkaloid comprising ergoline lacking hydrogens at positions 9 and 10 and also having a methyl group attached to the piperidine nitrogen. It is also related to or classified as ergoline alkaloid.
The molecule <smiles>COC1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)CCNC(=O)C3=CC=CO3</smiles> is N-[3-[4-[(2-methoxyphenyl)sulfamoyl]anilino]-3-oxopropyl]-2-furancarboxamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is an indolylmethylglucosinolic acid that is glucobrassicin bearing a methoxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-methoxyglucobrassicin(1-).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])O</smiles> is a 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid. It has a role as a human metabolite. It derives from a lactate. It is a conjugate base of a 3-(indol-3-yl)lactic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C</smiles> is A squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene.  It is also related to or classified as epoxide . It is also related to or classified as squalene triterpenoid.
The molecule <smiles>CC(C)CCCCCCCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isoheptadecanoate.
The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a N-sulfonylurea, a member of thiophenes, a member of 1,3,5-triazines and a methyl ester. It derives from a thifensulfuron.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-37282. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1NCNN1</smiles> is a triazolidine that is cyclopentane in which the methylene groups at positions 1, 2 and 4 are replaced by NH groups It is a triazolidine and a member of 1,2,4-triazolidines.
The molecule <smiles>C[C@H]1C(=O)C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has a role as a plant metabolite. It is a cyclic terpene ketone and a pentacyclic triterpenoid. It derives from a friedelin.
The molecule <smiles>C[C@]12[C@](CC[C@@]1([C@@H](/C=C/[C@H](C(C)C)C)C)[H])([H])[C@]3([C@@]([C@@]4(C(=CC3)C[C@H](CC4)O)C)(CC2)[H])[H]</smiles> is A 3beta-sterol that is campesterol in which position 22 has been dehydrogenated to introduce a double bond. It is a phytosterol found in marine algae, mussels, crinoids, mites and plants. It has the role of biomarker. It has the role of animal metabolite. It has the role of marine metabolite. It has the role of plant metabolite. It has the role of algal metabolite. Its functional parent is campesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols, ergostanoid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is LSM-37341. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1COCCN1N=O</smiles> is a nitrosamine that is morpholine in which the hydrogen attached to the nitrogen is replaced by a nitroso group. A carcinogen and mutagen, it is found in snuff tobacco. It has a role as a carcinogenic agent and a mutagen.
The molecule <smiles>C[C@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-37345. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C/N)/C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-3-amino-2-methylacrylic acid. The major species at pH 7.3. It is a conjugate base of a (Z)-3-amino-2-methylacrylic acid.
The molecule <smiles>C([C@H](C(=O)[O-])[NH3+])Cl</smiles> is zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is an amino acid zwitterion and an organochlorine compound. It is a tautomer of a 3-chloro-D-alanine.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C=C(CCC2=C)C(C)C</smiles> is a sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@H]([C@@H]3[C@@H]([C@@H](C[C@@](O3)(C(=O)O)O[C@@H]4C[C@@](O[C@@H]([C@@H]4O)[C@@H](CO)O)(C(=O)O)O)O)O)O)[C@@H](CO)O)O)O</smiles> is a tetrasaccharide consisting of four 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C2C=C(C=C(C2=C(C3=C1CC4(C/C(=C/C(=O)C)/OC4C3=O)O)O)O)O)C</smiles> is an anthrafuran and meroterpenoid that is 2,3,11,11a-tetrahydroanthra[2,3-b]furan which is substituted by a 2-oxopropylidene group at position 2, a 3-methylbut-2-en-1-yl group at position 5, an oxo group at position 11, and hydroxy groups at positions 3a, 7, 9, and 10. It is one of the 'cryptic' secondary metabolites (i.e. expressed at very low levels in the absence of specific triggers and/or conditions) of Aspergillus fumogatus, obtained following the induction of the fungus with the actinomycete Streptomyces rapamycinicus. It has a role as a metabolite. It is a polyphenol, a meroterpenoid, an anthrafuran, an enone, a tertiary alcohol and an aromatic ketone.
The molecule <smiles>S(O)(=O)(=O)C1=CC=C(N2N=C(CC2=O)C)C=C1</smiles> is 4-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=CC=C3</smiles> is 7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(C)C2CC3OC3(C)C1C2</smiles> is an epoxide of alpha-pinene. It has the role of fragrance. It has the role of bacterial xenobiotic metabolite. It has the role of human metabolite.  It is also related to or classified as epoxide . It is also related to or classified as pinane monoterpenoid.
The molecule <smiles>CN1CCO[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3.Cl</smiles> is a hydrochloride obtained by reaction of (S)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (S)-nefopam(1+). It is an enantiomer of a (R)-nefopam hydrochloride.
The molecule <smiles>C1CCC(C1)C(=O)NC[C@H]2[C@@H]([C@@H](N2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]cyclopentanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3[C@H]([C@H](C([C@H]([C@@H]3O)O)O)O)O</smiles> is a cyclitol ester that is 1L-myo-inositol bearing a indol-3-acetyl substituent at position 1. It is a member of indoles and a cyclitol ester. It derives from a myo-inositol.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> is [(8R,9R,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCC(C)C(=O)CC1=CC(=CC(=O)O1)O</smiles> is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 3-methyl-2-oxoheptadecyl group.
The molecule <smiles>C[C@@H]([C@@H](C(=O)O)N)O</smiles> is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of feruloylacetic acid. It is a conjugate acid of a feruloylacetyl-CoA(4-) and a trans-feruloylacetyl-CoA(4-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).
The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=CC=C2)C(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of AcTyrGlyGly with a phenyldiazenyl substituent at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.
The molecule <smiles>Br\C=C\C(O)=O</smiles> is 3-bromo-2E-acrylic acid. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O</smiles> is A disaccharide that is alpha-D-arabinopyranose in which the hydroxy group at position 2 has been converted into the corresponding beta-D-glucoside. Its functional parent is alpha-L-arabinopyranose.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as glycosylarabinose.
The molecule <smiles>OC[C@@H]1O[C@H](OP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactose 1-phosphate compound having beta-configuration about the anomeric centre. Its functional parent is beta-L-galactose. It is a conjugate acid of beta-L-galactose 1-phosphate(2-). It is also related to or classified as L-galactose 1-phosphate .
The molecule <smiles>CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O</smiles> is an N-acetylamino acid that is the N-acetyl derivative of tryptophan. It has a role as a metabolite. It is a N-acetyl-amino acid and a tryptophan derivative. It is a conjugate acid of a N-acetyltryptophanate.
The molecule <smiles>C(CCCCCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCCCCO</smiles> is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxytriacontanoic acid.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(cc1)[As](O)O)C(=O)NCC(O)=O)C(O)=O</smiles> is S-{2-[4-(dihydroxyarsino)phenylamino]-2-oxoethyl}-glutathione. Its functional parent is p-aminophenylarsonous acid. It is also related to or classified as glutathione derivative.
The molecule <smiles>[C@@]12(C([C@@]3(C[C@@](CO)(C)CC[C@@]3(CC1)C(=O)O)[H])=CC[C@@]4([C@]5(CC[C@@H](C([C@@]5(CC[C@@]24C)[H])(C)C)O)C)[H])C</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>COC1=CC=C(C=C1)NC2=NC(=O)C(=CC3=CC(=C(C=C3)O)OC)S2</smiles> is 5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methoxyanilino)-4-thiazolone. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>OC(=O)[C@H]1C[C@H](N)CC1</smiles> is trans-3-Aminocyclopentane-1-carboxylic acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OP=O</smiles> is hydroxyphosphanone. It is a conjugate acid of dioxidophosphate(1-). It is also related to or classified as phosphorus oxoacid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO</smiles> is A high-mannose oligosaccharide that is beta-D-mannopyranose in which the hydrogens of hydroxy groups are replaced by an alpha-D-mannopyranosyl-group at position 6, an alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl-(1right2)-alpha-D-mannopyranosyl group at position 3, and a chitobiose group at position 1. It is also related to or classified as acetamide . It is also related to or classified as amino sugar, high-mannose oligosaccharide, amino heptasaccharide.
The molecule <smiles>C1C(=O)N(C(=O)S1)CC(=O)NC2=C(C(=C(C=C2)F)F)F</smiles> is 2-(2,4-dioxo-3-thiazolidinyl)-N-(2,3,4-trifluorophenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OS(=O)(=O)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is a conjugate acid of 2,4-dinitrobenzenesulfonate. It is also related to or classified as arenesulfonic acid, C-nitro compound.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2[O-])O)O)O</smiles> is a phenolate anion that is the conjugate base of 2',4,4',6'-tetrahydroxychalcone, obtained by deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It has a role as an anti-allergic agent, an anti-inflammatory agent and a metabolite. It is a phenolate anion, a 2',4,4',6'-tetrahydroxychalcone and a 2-acyl-4-prenylphloroglucinol(1-).
The molecule <smiles>CC(=O)N[C@H](C=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has a role as a human metabolite. It is a conjugate base of an aldehydo-N-acetyl-D-mannosamine 6-phosphate.
The molecule <smiles>C1=CC=NC=C1C2=CC=C(O2)CN</smiles> is A member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is also related to or classified as furans, pyridines.
The molecule <smiles>[C@H]1([C@H](C(O[C@@H]([C@@H]1OS([O-])(=O)=O)CO)O)NC(C)=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C([O-])=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS([O-])(=O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C([O-])=O)O)O)O)NC(C)=O)O)O</smiles> is alpha-L-iduronyl-(1->3)-N-acetyl-beta-D-4-sulfogalactosaminyl-(1->4)-alpha-L-iduronyl-(1->3)-N-acetyl-D-4-sulfogalactosamine(4-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2=CC3=[N+]4C(=Cc5c(CCC([O-])=O)c(C)c6C=C7C(C=C)=C(C)C8=[N+]7[Fe--]4(n56)n2c1=C8)C(CCC([O-])=O)=C3C</smiles> is the cyclic tetrapyrrole anion that is ferroheme o protonated to pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@@H]([C@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosyl residue has been glycosylated at position 4 by a 2-acetamido-beta-D-galactopyranosyl residue. It is also related to or classified as neuraminic acids, heptasaccharide derivative.
The molecule <smiles>CC(C(=O)O)NC(C)C(=O)O</smiles> is an amino dicarboxylic acid that is 2,2'-iminodiacetic acid substituted by methyl groups at positions 2 and 2'. It is an amino dicarboxylic acid and an amino acid opine. It derives from a propionic acid. It is a conjugate acid of a 2,2'-iminodipropanoate and a 2,2'-iminodipropanoate(1-).
The molecule <smiles>[O-][N+](=O)c1ccc(c(c1)[N+]([O-])=O)S([O-])(=O)=O</smiles> is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is also related to or classified as arenesulfonate oxoanion, C-nitro compound.
The molecule <smiles>OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-galactose 1-phosphate(2-) in which the anomeric center has beta-configuration. It has the role of fundamental metabolite. It is also related to or classified as L-galactose 1-phosphate(2-) .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tyrosine phosphorylated at the phenolic hydroxy group. It has a role as an Escherichia coli metabolite and an immunogen. It is a L-tyrosine derivative, an O(4)-phosphotyrosine and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4)-phosphonato-L-tyrosine(2-). It is an enantiomer of an O(4)-phospho-D-tyrosine.
The molecule <smiles>C1=CC=C2C(=C1)N=C3C=CC=CC3=N2</smiles> is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.
The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2([NH+](CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> is the conjugate acid of 11-O-demethyl-17-O-deacetylvindoline arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of 11-O-demethyl-17-O-deacetylvindoline. It is also related to or classified as vinca alkaloid cation.
The molecule <smiles>NCCCCNCCCNC(CC(O)=O)=O</smiles> is iUPAC name: 3-((3-((4-aminobutyl)amino)propyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): maspid#8. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1</smiles> is an apigenin flavone glycoside, which is found in the passion flower, bamboo leaves and pearl millet. It has the role of antineoplastic agent. It has the role of platelet aggregation inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. Its functional parent is apigenin. It is a conjugate acid of vitexin-7-olate. It is also related to or classified as C-glycosyl compound, trihydroxyflavone.
The molecule <smiles>[C@@]12(CC[C@]3([C@](CCC([C@@H]3C)=O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@](C)(CO)CC5)[H])C)C)C)C)C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H50O2, originally isolated from Tripterygium hypoglaucum. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3NC(=O)C)CO)[C@H](O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)[C@@H]2O)CO)O[C@@H]([C@H]1O)CO)[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H](O[C@]8(O[C@H]([C@H](NC(=O)C)[C@@H](O)C8)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO</smiles> is A member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. Its functional parent is beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp. It is also related to or classified as neuraminic acids, octasaccharide derivative.