mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C12C(C3C1NC(N=C3N)=O)C(=NC(N2)=O)N</smiles> is A member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cyclobutadipyrimidine.
The molecule <smiles>CN1C=NC=C1CC(=O)O</smiles> is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has a role as a metabolite.
The molecule <smiles>[NH3+]CCCC([O-])=O</smiles> is zwitterionic form of gamma-aminobutyric acid having an anionic carboxy group and a protonated amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C[C@@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C</smiles> is a sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has a role as a plant metabolite and a nitric oxide synthase activator. It is an azulenofuran and a sesquiterpene lactone.
The molecule <smiles>CC(N)C(O)=O</smiles> is an alpha-amino acid that consists of propionic acid bearing an amino substituent at position 2. It has the role of fundamental metabolite. Its functional parent is propionic acid. It is a conjugate acid of alaninate. It is also related to or classified as alpha-amino acid .
The molecule <smiles>CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has the role of urea herbicide. It has the role of mitochondrial respiratory-chain inhibitor. It has the role of photosystem-II inhibitor. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as 3-(3,4-substituted-phenyl)-1,1-dimethylurea . It is also related to or classified as dichlorobenzene .
The molecule <smiles>CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A methyladenosine compound with one methyl group attached to N(6) of the adenine nucleobase. It is also related to or classified as methyladenosine.
The molecule <smiles>CCC(C(=O)O)N</smiles> is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of an alpha-aminobutyrate.
The molecule <smiles>N1(C[C@@H](O[C@@H](C1)C)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(C)CC5</smiles> is A member of the class of indazoles that is 1H-indazole that is substituted at position 3 by a 6-(cis-2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl group and at position 5 by a (1-methylcyclopropoxy)group. It is an inhibitor of leucine-rich repeat kinase 2 (LRRK2). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as aromatic ether, indazoles, morpholines, pyrimidines, tertiary amino compound, cyclopropanes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)OS(=O)(=O)O)O)O)O</smiles> is an amino trisaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue, a D-galactosyl residue and an N-acetyl-D-glucosamine residue (at the reducing end) in a linear sequence. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc(2-).
The molecule <smiles>CC(C)NC(=O)N1[C@H]([C@H]([C@H]1C#N)C2=CC=C(C=C2)C#CC3CCCCC3)CO</smiles> is (2S,3S,4R)-2-cyano-3-[4-(2-cyclohexylethynyl)phenyl]-4-(hydroxymethyl)-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CN(C)C1=CC=CC=C1CN2CCCN(C2C3=CC=NC=C3)CC4=CC=CC=C4N(C)C</smiles> is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has a role as a Hedgehog signaling pathway inhibitor, a glioma-associated oncogene inhibitor, an antineoplastic agent and an apoptosis inducer. It is a tertiary amino compound, a member of pyridines, a substituted aniline and an aminal.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)COP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a 2'-deoxyadenosine 5'-monophosphate. It is a conjugate acid of an 8-oxo-dAMP(2-). It is a tautomer of an 8-hydroxy-dAMP.
The molecule <smiles>O([C@H]1[C@@H](O[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](OC(O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is alpha-D-glucopyranosyl-(1->3)-D-galactopyranose in which the hydroxy group at position 4 of the galactopyranose ring has been converted into the corresponding beta-L-fucopyranosyl derivative. Its functional parent is alpha-D-Glcp-(1->3)-D-Galp. Its functional parent is beta-L-Fucp-(1->4)-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol that has pentadecanoyl as 1- and 2-acyl groups. It is a diacylglycerol 30:0 and a 1,2-diacyl-sn-glycerol. It derives from a pentadecanoic acid.
The molecule <smiles>C(O)(CCC(CCCC\C=C/C=C\C=C\C=C\CC)=O)=O</smiles> is A polyunsaturated fatty acid that is (9Z,11Z,13E,15E)-octadecatetraenoic acid carrying an oxo substituent at position 4. It has the role of marine metabolite. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>[NH3+][C@@H](CC(C(O)=O)C(O)=O)C([O-])=O</smiles> is an amino acid zwitterion obtained from gamma-carboxy-L-glutamic acid by transfer of a proton from the alpha-carboxy group to the amino group. It is a conjugate acid of gamma-carboxy-L-glutamic acid zwitterion(2-). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC1=CC(=O)CC(C1(/C=C/C(=C\\C(=O)O)/C)O)(C)C</smiles> is a member of the class of abscisic acids in which the double bond betweeen positions 2 and 3 has cis- (natural) geometry. It has a role as an abscisic acid receptor agonist. It is a conjugate acid of a 2-cis-abscisate.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A linear amino hexasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4). It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino hexasaccharide.
The molecule <smiles>CC1CCN(CC1)C2(C3=C(C=CC(=C3)Br)NC2=O)O</smiles> is 5-bromo-3-hydroxy-3-(4-methyl-1-piperidinyl)-1H-indol-2-one. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl</smiles> is a member of the class of chlorobenzenes that is benzene in which all of the hydrogens are replaced by chlorines. An agricultural fungicide introduced in the mid-1940s and formerly used as a seed treatment, its use has been banned since 1984 under the Stockholm Convention on Persistent Organic Pollutants. It has a role as a persistent organic pollutant, a carcinogenic agent and an antifungal agrochemical. It is a member of chlorobenzenes and an aromatic fungicide.
The molecule <smiles>C(C(C([2H])([2H])[2H])(N([2H])[2H])[2H])(=O)O[2H]</smiles> is A deuterated compound that is is an isotopologue of alanine in which all seven hydrogen atoms have been replaced by deuterium. It is also related to or classified as alanine . It is also related to or classified as deuterated compound.
The molecule <smiles>C(Cl)(Cl)Cl</smiles> is a one-carbon compound that is methane in which three of the hydrogens are replaced by chlorines. It has a role as an inhalation anaesthetic, a non-polar solvent, a carcinogenic agent, a central nervous system drug and a refrigerant. It is a one-carbon compound and a member of chloromethanes.
The molecule <smiles>O=C(N1[C@H](CN[C@H](C1)CC2=CC(OC)=C(O)C(=C2)OC)CC3=CC=CC=C3)C</smiles> is Brasiliamide I. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[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]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>COC1=C(C=C(C=C1)C=CC(=O)N(C2CCCCC2)C3=CC=CC=N3)OC</smiles> is N-cyclohexyl-3-(3,4-dimethoxyphenyl)-N-(2-pyridinyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>S1SSSSSSS1</smiles> is a homomonocyclic compound composed of eight sulfur atoms. It has been isolated from Ganoderma lucidum, a mushroom commonly used in Chinese medicine. It has a role as a fungal metabolite and a bacterial metabolite. It is an elemental sulfur and a homomonocyclic compound.
The molecule <smiles>CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3</smiles> is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP bearing an additional bromo substituent at position 8 on the adenine ring. An activator of cyclic AMP-dependent protein kinase, but resistant to degradation by cyclic AMP phosphodiesterase. It has a role as a protein kinase agonist and an antidepressant. It is a 3',5'-cyclic purine nucleotide, an organobromine compound and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)OC(=O)/C=C/C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O</smiles> is a glycosyloxyflavone that consists of kaempferol attached to a 2,3-di-E-p-coumaroyl-alpha-L-rhamnopyranosyl moiety at position 7. Isolated from the flowers and fruits of Tetrapanax papyriferus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a monosaccharide derivative and a glycosyloxyflavone. It derives from a trans-4-coumaric acid.
The molecule <smiles>C1=CC(=CN=C1)C(=O)CCC(=O)O</smiles> is a monocarboxylic acid that is succinic acid in which the hydroxy group of one of the carboxy groups is replaced by a pyridin-3-yl group. A byproduct of tobacco-specific N-nitrosamines generated by cytochrome P-450 which catalyzes methylnitrosaminopyridylbutanone hydroxylation, this nicotine metabolite is commonly found in the urine of smokers. It is a member of pyridines, a monocarboxylic acid and an aromatic ketone. It derives from a 4-oxo-4-(pyridin-3-yl)butanal. It is a conjugate acid of a 4-oxo-4-(pyridin-3-yl)butanoate.
The molecule <smiles>CCCCP(O)(O)=O</smiles> is A member of the class of phosphonic acids that is phosphonic acid having a butyl group attached to the phosphorous atom. It is also related to or classified as phosphonic acids.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1C(COP(O)(=O)OP(O)(O)=O)C1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is prephytoene diphosphate. It is also related to or classified as carotenoid . It is also related to or classified as tetraterpenyl phosphate.
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl</smiles> is a triphenylacetate salt obtained by combining vilanterol with one equivalent of triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a vilanterol(1+).
The molecule <smiles>CCC(=O)C1=CC(=C(C(=C1O)OC)O)OC</smiles> is an aromatic ketone that is propan-1-one substituted by a 2,4-dihydroxy-3,5-dimethoxyphenyl 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 dimethoxybenzene, a member of resorcinols and an aromatic ketone.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O</smiles> is an organic cation that is the conjugate acid of 4-O-methylrhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-O-methylrhodomycin D.
The molecule <smiles>C[As](C)(O)=O</smiles> is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has the role of xenobiotic metabolite. Its functional parent is arsinic acid. It is a conjugate acid of dimethylarsinate. It is also related to or classified as organoarsenic compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. It is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a 3'-UMP.
The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]</smiles> is an organic sodium salt obtained by formal condensation of N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-L-alpha-glutamine with one equivalent of sodium hydroxide. The racemate is lorglumide sodium, a CCK antagonist. It contains a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide sodium.
The molecule <smiles>CCC(=O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. It is a monocarboxylic acid amide and a primary fatty amide. It derives from a propionic acid.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)C(=O)[O-]</smiles> is a naphthoate that is the conjugate base of 2-naphthoic acid. It has a role as a xenobiotic metabolite. It is a conjugate base of a 2-naphthoic acid.
The molecule <smiles>CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O</smiles> is inosine carrying a methyl substituent on the hydroxy group at position 2' on the ribose ring. It has a role as a metabolite. It derives from an inosine.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)O)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>O=C(O)CCCCCCCCCCCCCCC[C@@H](O)CCCCC</smiles> is 17-hydroxydocosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@H]1CCC[C@@]2(C1C=CCC2)C</smiles> is an ortho-fused bicyclic hydrocarbon with a structure consisting of decalin hydrogenated across C(7)-C(8) and with methyl groups at C(1) and C(4a) which both have S configuration. It is an ortho-fused bicyclic hydrocarbon and a member of octahydronaphthalenes.
The molecule <smiles>NC(N)=[NH2+]</smiles> is guanidinium. It is a conjugate acid of guanidine. It is a conjugate acid of carbamimidoylazanium. It is also related to or classified as guanidinium ion .
The molecule <smiles>C1=C(NC(=O)C(=C1O)CCC=O)C(=O)O</smiles> is a pyridinemonocarboxylic acid that is 1,6-dihydropyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a 2'-formylethyl group at position 5 and an oxo group at position 6 respectively. It is a pyridinemonocarboxylic acid, a dioxo monocarboxylic acid, a hydroxy monocarboxylic acid and an aldehyde. It derives from a picolinic acid. It is a conjugate acid of a 5-(2'-formylethyl)-4,6-dihydroxypicolinate.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C4=CC=NC=C4</smiles> is 2-pyridin-4-yl-4-benzo[h][1]benzopyranone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)CCCCCCC/C=C/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is trans-dodec-2-enoic acid in which one of the hydrogens at position 11 has been replaced by a methyl group. It is a methyl-branched fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.
The molecule <smiles>CC1CCCC(C1)OC(=O)C2=C(NC(=O)NC2C3=CC(=C(C=C3)O)OC)C</smiles> is 4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid (3-methylcyclohexyl) ester. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)NC)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).
The molecule <smiles>C[C@H](C(=O)N[C@H](CO)C(=O)O)N</smiles> is a dipeptide comprising D-serine with a D-alanyl residue attached to the alpha-nitrogen. It is a tautomer of a D-alanyl-D-serine zwitterion.
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)C(O)C(O)C1O</smiles> is any D-hexose 6-phosphate in which the hexose is in the pyranose form. It is a conjugate acid of D-hexopyranose 6-phosphate(2-). It is also related to or classified as D-hexose 6-phosphate.
The molecule <smiles>O1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C1</smiles> is A lyxopyranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-lyxopyranose .
The molecule <smiles>C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O</smiles> is 3alpha,11beta-Dihydroxy-5beta-androstane-17-one. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(CC[NH3+])CC[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) ion that is the doubly-charged ammonium ion, arising from protonation of both nitrogens of cadaverine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a cadaverine.
The molecule <smiles>CSCC/C(=C/C(=O)O)/C(=O)O</smiles> is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-methylthioethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).
The molecule <smiles>C1=C(C(=CN1)C(=O)O)C(=O)O</smiles> is a pyrroledicarboxylic acid in which the two carboxy groups are located at positions 3 and 4. It has a role as a metabolite.
The molecule <smiles>CC1=C(SC2=NC(=NC(=C12)N)SCC=C)C</smiles> is 5,6-dimethyl-2-(prop-2-enylthio)-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC/C=C\\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O</smiles> is a spirocyclic that is 1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione bearing 1,2-dihydroxyhex-3-en-1-yl, methyl, methoxy, benzoyl and hydroxy substituents at positions 2, 3, 8, 8 and 9 respectively. It has a role as a metabolite. It is an azaspiro compound, an oxaspiro compound and a lactam.
The molecule <smiles>CCCCCCCCOCCOCCOCCOCCO</smiles> is tetraethylene glycol monooctyl ether. Its functional parent is tetraethylene glycol. It is also related to or classified as hydroxypolyether .
The molecule <smiles>C[C@@]1(CC[C@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)C=C</smiles> is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2cc(O)ccc2o1</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 4' and 6. It is also related to or classified as dihydroxyflavone.
The molecule <smiles>COC1=C2C=COC2=CC2=C1C(=O)C=C(C)O2</smiles> is A furanochromone that is furo[3,2-g]chromen-5-one which is substituted at positions 4 and 7 by methoxy and methyl groups, respectively. Found in the toothpick-plant, Ammi visnaga. It has the role of EC 1.1.1.37 (malate dehydrogenase) inhibitor. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of phytotoxin. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is 5H-furo[3,2-g]chromen-5-one.  It is also related to or classified as polyketide . It is also related to or classified as furanochromone, aromatic ether.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an 11-HETE(1-) that is the conjugate base of 11(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11(S)-HETE. It is an enantiomer of an 11(R)-HETE(1-).