jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1CCC(=O)[C@](C[C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C(=C)C)(C)OC(=O)C
The molecule is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ketone and a germacranolide.
SMILES: CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCCCC(=O)[O-]
The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
The molecule is a kaempferol O-glucuronide that is kaempferol with a beta-D-glucosiduronic acid residue attached at the 3-position. It has a role as a metabolite. It is a kaempferol O-glucuronide and a trihydroxyflavone.
SMILES: O[As](O)[O-]
The molecule is an arsenite ion resulting from the removal of a proton from one of the hydroxy groups of arsenous acid. It is an arsenite ion and a monovalent inorganic anion. It is a conjugate base of an arsenous acid. It is a conjugate acid of an arsenite(2-).
SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]
The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a methotrexate. It is a conjugate acid of a methotrexate(2-).
SMILES: C1=C(C(=CC(=C1Cl)O)Cl)O
The molecule is a dichlorohydroquinone that is hydroquinone substituted by chloro groups at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite.
SMILES: C1=CC=C(C=C1)CCCCC(=O)O
The molecule is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a monocarboxylic acid and a member of benzenes. It derives from a valeric acid.
SMILES: CCC(C)C(C(=O)O)N
The molecule is a branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. It is an alpha-amino acid and a branched-chain amino acid.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)NCCCCCCN)N)O)OP(=O)(O1)O
The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.
SMILES: CC1=C(C(=C(C=C1)O)O)Cl
The molecule is a chlorocatechol that is catechol which is substituted by a chlorine at position 3 and a methyl group at position 4. It is a methylcatechol, a chlorocatechol and a member of monochlorobenzenes. It derives from a 4-methylcatechol.
SMILES: C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
The molecule is a tetrapeptide composed of L-alanine, L-tryptophan, L-asparagine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan, a L-asparagine and a L-aspartic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)CO)O)O
The molecule is an amino disaccharide consisting of beta-D-galactose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 4-position. It is an amino disaccharide and a glycosylgalactose derivative.
SMILES: C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O[C@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)O[C@H]6[C@H]([C@@H]([C@H](O[C@@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O)C)CO)O)O[C@@H]8[C@@H](C[C@H]([C@H](O8)C)O)O)CO)O)C)CO)O)O)O
The molecule is a branched octasaccharide consisting of two repeating tetrasaccharide units; isolated from phage P22 endo-rhamnosidase cleaved S. typhimurium O-polysaccharide chains. It has a role as an epitope.
SMILES: C/C(=C\\C=O)/C=C/C=C(\\C)/C=O
The molecule is an apo carotenoid monoterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'- and 15-positions. It is an enal, a dialdehyde and an apo carotenoid monoterpenoid.
SMILES: CCC(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(C)C
The molecule is a 3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from Croton gratissimus. It has a role as a metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)N)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)O)O)O)O
The molecule is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre. It is an aliphatic sulfide, a glycoside, a trisaccharide derivative and a member of acetamides.
SMILES: CC(C(=O)O[C@@H](CO)COP(=O)([O-])[O-])[NH3+]
The molecule is the conjugate base of alanyl poly(glycerol phosphate); major species at pH 7.3. It is a conjugate base of a member of alanyl poly(glycerol phosphate)s.
SMILES: C1=CC2=C(C=C1O)NC=N2
The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole carrying a single hydroxy substituent at position 5. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of benzimidazoles and a member of phenols. It derives from a hydride of a 1H-benzimidazole.
SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1
The molecule is a member of the class of phenanthrenes that is phenanthrene substituted by a methyl group at position 1. It has a role as a mutagen.
SMILES: CSCC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O
The molecule is a ketopentose phosphate that is D-ribulose 5-phosphate in which the 1-hydroxy group is replaced by a methylthio group. It has a role as a bacterial metabolite. It is a ketopentose phosphate, a thiosugar and a methyl sulfide. It derives from a D-ribulose. It is a conjugate acid of a 1-(methylthio)ribulose 5-phosphate(2-).
SMILES: C=CC(CCC(=O)O)N
The molecule is a gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase It has a role as an anticonvulsant and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. It derives from an oscr#36. It is a conjugate acid of an oscr#36-CoA(4-).
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)[C@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CNC=N9)N
The molecule is a 39-membered polypeptide consisting of His, Ser, Asp, Gly, Thr, Phe, Thr, Ser, Asp, Leu, Ser, Lys, Gln, Met, Glu, Glu, Glu, Ala, Val, Arg, Leu, Phe, Ile, Glu, Trp, Leu, Lys, Asn, Gly, Gly, Pro, Ser, Ser, Gly, Ala, Pro, Pro, Pro and Ser-NH2 residues joined in sequence. It is isolated from venom of the Gila monster lizard Heloderma horridum. It has a role as a glucagon-like peptide-1 receptor agonist and a metabolite.
SMILES: C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(C4)OS(=O)(=O)O)C)C)OS(=O)(=O)O
The molecule is a steroid sulfate that is 5alpha-pregnane-3,20beta-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3,20beta-diol disulfate anion and a 5alpha-pregnane-3,20beta-diol disulfate(2-).
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]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O
The molecule is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O
The molecule is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an acetamido group and hydrogen respectively. It is an amino sugar and a ketoaldonic acid derivative. It derives from a beta-neuraminic acid. It is a conjugate acid of a N,N-diacetyllegionaminate.
SMILES: C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O
The molecule is a commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has a role as an antibacterial agent, an antiinfective agent and an antidiarrhoeal drug. It is an azabicycloalkane and a bridged compound.
SMILES: CCOP(=O)(O)[O-]
The molecule is an organophosphate oxoanion that is the conjugate base of ethyl dihydrogen phosphate arising from deprotonation of one of the OH groups of the phosphate. It has a role as an epitope and a phosphoantigen. It is a conjugate base of an ethyl dihydrogen phosphate. It is a conjugate acid of an ethyl phosphate(2-).
SMILES: C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H]1C(O1)(C)C
The molecule is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-[(2R)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoic acid. Juvenile hormone III is found in most insect species. It is an epoxide, an enoate ester, a fatty acid methyl ester and a juvenile hormone.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
The molecule 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 an amino sugar, an amino heptasaccharide, an acetamide and a high-mannose oligosaccharide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
The molecule is a UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has a role as a human metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine(2-).
SMILES: C1[C@H](NC(=O)NC1=O)C(=O)[O-]
The molecule is a dihydroorotate that is the conjugate base of (S)-dihydroorotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (S)-dihydroorotic acid.
SMILES: CC1=C[C@@H]2[C@@H](CC1)C(=C)CC[C@H]2C(C)C
The molecule is a member of the cadinene family of sesquiterpenes in which the isopropyl group is cis to the hydrogen at the adjacent bridgehead carbon (the 1S,4aR,8aR enantiomer). It is a cadinene and a member of octahydronaphthalenes. It is an enantiomer of a (-)-gamma-cadinene.
SMILES: C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O)O
The molecule is a glycosylglucopyranuronic acid consisting of alpha-D-xylosyl and D-glucuronic acid residues joined by a (1->3)-linkage. A repeating structure in glycoproteins. It is a carbohydrate acid and a glycosylglucopyranuronic acid.
SMILES: CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C.Cl
The molecule is the hydrochloride salt of mepivacaine. It is used as a local anaesthetic. It has a role as a local anaesthetic. It is a piperidinecarboxamide and a hydrochloride. It derives from a mepivacaine.
SMILES: CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CC=O)C)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
The molecule is a cyclosporin A derivative that is cyclosporin A metabolite M18 in which the 2-hydroxyethyl substituent of the dioxolane ring has been oxidised to give the corresponding aldehyde. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and an aldehyde. It derives from a cyclosporin A metabolite M18.
SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C
The molecule is an acyclic carotene commonly obtained from tomatoes and other red fruits. It has a role as an antioxidant and a plant metabolite. It contains a carotenoid. psi-end group.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)CO)O)O
The molecule is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: C1=NC(=O)NC(=C1C=O)N
The molecule is a nucleobase analogue that is cytosine in which the hydrogen at position 5 is replaced by a formyl group. It has a role as a metabolite. It is an aminopyrimidine, a pyrimidone, a nucleobase analogue and a heteroarenecarbaldehyde. It derives from a cytosine.
SMILES: CC1=C(C(=C(C2=C1OC3=C(C2=O)C(=C(C=C3)CC=C(C)C)O)O)CC=C(C)C)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1,3 and 8, prenyl groups at positions 2 and 7, and a methyl group at position 4. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C(=C(O3)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
The molecule is a quercetin O-glucoside that is the decaacetate ester derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a quercetin O-glucoside. It derives from an alpha-L-rhamnopyranose and a petiolaroside.
SMILES: COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
The molecule is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It derives from a yohimbic acid.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-).
SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
The molecule is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a human metabolite, a mouse metabolite and a neurotransmitter. It is a monoamine molecular messenger, a primary amino compound, a member of phenols, a member of hydroxyindoles and a member of tryptamines. It derives from a tryptamine. It is a conjugate base of a serotonin(1+).
SMILES: CCCCCC/C=C/CCC/C=C\\CCCCC(=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
The molecule is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,11E)-octadecadienoic acid. It is a conjugate acid of a (6Z,11E)-octadecadienoyl-CoA(4-).
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]2O[C@@H]3C[C@H]([C@@H](O[C@@H]3CO)O)NC(=O)C)CO)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamideo-2,3-dideoxy-beta-D-xylo-hexopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino sugar, an amino trisaccharide and a member of acetamides.
SMILES: CC(=O)N[C@@H](CCCC(=O)C(=O)O)C(=O)O
The molecule is an oxo dicarboxylic acid and a N-acyl-amino acid. It derives from a (S)-2-amino-6-oxopimelic acid. It is a conjugate acid of a (S)-2-acetamido-6-oxopimelate(2-).
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])N)O)O)N
The molecule is a L-alpha-amino acid anion obtained by deprotonation of S-adenosyl-L-homocysteine. It has a role as a fundamental metabolite. It is a conjugate base of a S-adenosyl-L-homocysteine.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)(3-).
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
The molecule is a trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.
SMILES: CC[C@@H](C)[C@H](C(=O)O)[NH3+]
The molecule is the D-enantiomer of isoleucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-isoleucine. It is an enantiomer of a L-isoleucinium.
SMILES: CN1C=C(N=C1)CC(C(=O)O)N
The molecule is a methylhistidine in which the methyl group is located at N-1. It has a role as a human urinary metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 1-methylhistidine zwitterion.
SMILES: C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
The molecule is a 3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid.
SMILES: CC1CCC(CC1)NC(=O)N(CCCl)N=O
The molecule is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas.
SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)NCCC(=O)NCC(=O)NCC(=O)O
The molecule is a tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is a tripeptide and a member of 2-nitrophenols.
SMILES: CCCCCCCCCCC[C@@H](CC(=O)[O-])O
The molecule is a (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoic acid. It is an enantiomer of a (R)-3-hydroxytetradecanoate.
SMILES: CC1=NC=C(C(=C1O)CN)CO
The molecule is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+).
SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)O
The molecule is a monocarboxylic acid that is propanoic acid substituted at position 2 by a (1S,4R,4aS,8aR)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl group. It is a sesquiterpenoid precursor of the antimalarial drug, artemisinin. It has a role as a plant metabolite. It is a carbobicyclic compound, a monocarboxylic acid, a member of octahydronaphthalenes and a sesquiterpenoid. It is a conjugate acid of a dihydroartemisinate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O
The molecule is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-).
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)N[C@@H](C)C(=O)[O-])OO
The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]alanine.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N
The molecule is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion.