jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[S@@](=O)C1=CC=CC=C1
The molecule is a (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is an enantiomer of a (S)-methyl phenyl sulfoxide.
SMILES: CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C
The molecule is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
SMILES: C[C@]1(CO1)C=C
The molecule is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is an epoxide and an olefinic compound.
SMILES: CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a hexanoate ester.
SMILES: CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
The molecule is an icosatrienoic acid with three cis-double bonds at positions 5, 8 and 11. It is a conjugate acid of a (5Z,8Z,11Z)-icosatrienoate.
SMILES: COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)O)OC
The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)O)O
The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-3-keto-alpha-D-glucose It is a conjugate base of an UDP-3-keto-alpha-D-glucose.
SMILES: O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Fe+3].[Fe+3]
The molecule is a hydrate that is the monohydrate form of iron(3+) sulfate. It has a role as a mordant, a catalyst and an astringent. It contains an iron(3+) sulfate.
SMILES: C([C@H](C(=O)CO)O)OP(=O)(O)O
The molecule is a ketotetrose phosphate that is D-erythrulose carrying a phosphono substituent at position O-4. It has a role as a bacterial metabolite. It derives from a D-erythrulose. It is a conjugate acid of a D-erythrulose 4-phosphate(2-). It is an enantiomer of a L-erythrulose 4-phosphate.
SMILES: CCN1C2=C(C=CC(=C2)OC)C3=C1C(=NC=C3)C
The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a ethyl group at position 9, methoxy group at position 7 and a methyl group at position 1. It is semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is an aromatic ether, a semisynthetic derivative and a member of beta-carbolines. It derives from a harmine.
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@]7(C[C@H]([C@H]([C@H](O7)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]8[C@H]([C@@H]([C@H]([C@H](O8)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A. It is a conjugate base of a glucosyl-(heptosyl)2-4-phosphoheptosyl-(KDO)2-lipid A.
SMILES: CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)O
The molecule is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It derives from a malonic acid. It is a conjugate acid of a bumadizone(1-).
SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)[O-])OC)O
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',5-dihydroxy-3,4',7-trimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',5-dihydroxy-3,4',7-trimethoxyflavone.
SMILES: C[NH+]1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC)OC
The molecule is an organic cation that is the conjugate acid of laudanine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a laudanine.
SMILES: CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=CC(=C(C(=C3C2=O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]
The molecule is the beta configuration has been determined in Fiecchi et al (1981) J. Org. Chem. DOI:10.1021/jo00320a061. for kermesic acid
SMILES: CCCCCCCCCCCCN1C[C@H](OC[C@@H]1C)C
The molecule is a 4-dodecyl-2,5-dimethylmorpholine in which the stereocentre adjacent to the oxygen has R configuration, whilst that adjacent to the nitrogen has S configuration. It is an enantiomer of a (2S,5R)-4-dodecyl-2,5-dimethylmorpholine.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)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)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
The molecule is a branched amino decasaccharide consisting of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker adalimumab, the two terminal galactose residues may be either absent or alternatively the linkage to the GlcNAc residues may be (1->3), while the fucose residue may be absent. It has a role as an epitope. It is an amino decasaccharide, a glucosamine oligosaccharide and a N-glycan derivative.
SMILES: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
The molecule is a tertiary amino compound that is propylamine which is substituted at position 3 by a pyridin-2-yl group and a p-chlorophenyl group and in which the hydrogens attached to the nitrogen are replaced by methyl groups. A histamine H1 antagonist, it is used to relieve the symptoms of hay fever, rhinitis, urticaria, and asthma. It has a role as a H1-receptor antagonist, an antipruritic drug, a histamine antagonist, a serotonin uptake inhibitor, an antidepressant and an anti-allergic agent. It is a tertiary amino compound, a member of monochlorobenzenes and a member of pyridines.
SMILES: CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)O)C)CCC(=O)O)/CC4=O)C
The molecule is a member of the class of bilenes that is 1,2,3,21-tetrahydro-5,7-ethanobilene-a-19(16H),5(2)-dione which is substituted at positions 2, 8, 13 and 18 by methyl groups and at positions 1, 3, 12 and 17 by carboxy, 2-carboxyethyl, ethyl and vinyl groups, respectively (the 1S,2S,3S diastereoisomer). It has a role as a luciferin. It is a member of bilenes, an oxo dicarboxylic acid, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a dinoflagellate luciferin(1-).
SMILES: C1[C@@H]([C@H]([C@@H](OC1(C(=O)[O-])O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
The molecule is a member of N-acylneuraminates. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a N-glycoloylneuraminic acid.
SMILES: C1[C@H]([C@@H]([C@@H](C(O1)N)O)O)O
The molecule is a hexosamine that is D-lyxopyranose in which the anomeric hydroxy group has been replaced by an amino group It has a role as a plant metabolite. It derives from a D-lyxopyranose.
SMILES: C=C[CH+]C(=O)C(=O)[O-]
The molecule is a member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2 It is a member of allenes, an enone and a 2-oxo monocarboxylic acid.
SMILES: C1=CC(=CC=C1N)S[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
The molecule is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. It derives from a beta-lactose.
SMILES: C=CCSO
The molecule is an S-alkylsulfenic acid in which the alkyl group is specified as allyl. It has a role as a radical scavenger and a plant metabolite.
SMILES: CC(C)(C=C)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=CC=C3)O)O
The molecule is a trihydroxyflavone that is galangin substituted by a 1,1-dimethylallyl moiety at position 8. It is isolated from the buds of Platanus acerifolia. It is a trihydroxyflavone and a member of flavonols. It derives from a galangin.
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]([C@H](C)C/C=C/C)O)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
The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 4 (N-methylleucine) has undergone N-demethylation. It has a role as a drug metabolite.
SMILES: CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)[O-])(C)C)C)C5=COC=C5
The molecule is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is a conjugate base of a deoxylimonoic acid.
SMILES: CC(C)(CO)[C@H](C(=O)NCCCO)O
The molecule is a monocarboxylic acid amide that is 3,3-dimethylbutanamide substituted by hydroxy groups at positions 2 and 4 and a 3-hydroxypropyl group at the carbomyl nitrogen. It has a role as a cholinergic drug and a provitamin. It is an amino alcohol and a monocarboxylic acid amide.
SMILES: CC(=O)OC(/C=C/COC)OC
The molecule is an olefinic compound that is but-2-en-1-yl acetate substituted by methoxy groups at positions 1 and 4 respectively. It has a role as a metabolite. It is an acetate ester, an ether and an olefinic compound.
SMILES: C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)[NH2+]C)O)O
The molecule is a secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate base of a spectinomycin(2+). It is a conjugate acid of a spectinomycin.
SMILES: C[C@@H](CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C
The molecule is a tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is a gamma-lactone, an epoxide, a secondary alcohol, a tetracyclic diterpenoid, a primary alcohol and a diol.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[Se]CC[C@@H](C(=O)O)N)O)O)N
The molecule is a selenoamino acid that is L-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group. It has a role as a metabolite. It is a member of adenosines and a selenoamino acid. It derives from a L-selenomethionine and an adenosine.
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CC(=O)O)O)O)O)N
The molecule is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-malonyl-D-ribofuranos-5-yl as the sugar component. It derives from an ADP-D-ribose. It is a conjugate acid of a 2''-O-malonyl-ADP-D-ribose(3-).
SMILES: COC1=CC(=NC(=C1)C(=O)N)C2=CC=CC=N2
The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and an aminocarbonyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridinecarboxamide and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
The molecule is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group of arachidonic acid. It has a role as an antibacterial agent and a mouse metabolite. It derives from an arachidonic acid.
SMILES: C1=CC(=O)[C@@H]([C@H]1/C=C/[C@H](CCCCCO)O)CCCCCCC(=O)[O-]
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin A1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin A1(1-). It is a conjugate base of a 20-hydroxyprostaglandin A1.
SMILES: CC1=CC2=C(C=C1N(C)C)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O
The molecule is an organic anion that is the conjugate base of roseoflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a roseoflavin.
SMILES: C/C(=N\\N=C(N)N)/C=N/N=C(N)N.O.Cl.Cl
The molecule is a hydrate that is the monohydrate of the hydrochloride salt of mitoguazone. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 4.1.1.50 (adenosylmethionine decarboxylase) inhibitor. It contains a mitoguazone hydrochloride.
SMILES: COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' (the 2S stereoisomer). It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4'-methoxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
SMILES: CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
The molecule is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxy-1,4-benzoquinone which is substituted by an undecyl group at position 3. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has a role as a hepatitis C protease inhibitor, an antimicrobial agent, an antineoplastic agent and a plant metabolite.
SMILES: C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(=O)C5=O)C=C2
The molecule is an o-quinone resulting from the formal oxidation of both of the hydroxy groups of benzo[a]pyrene-cis-7,8-dihydrodiol. Benzo[a]pyrene-7,8-dione is a metabolite of the widespread carcinogen benzo[a]pyrene. It has a role as a xenobiotic metabolite and a genotoxin. It is a member of pyrenes and a member of orthoquinones. It derives from a benzo[a]pyrene-cis-7,8-dihydrodiol. It derives from a hydride of a benzo[a]pyrene.
SMILES: CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)C(=C(C3=O)C(=O)OC)C4=NC([C@H]([C@@H]4CCC(=O)[O-])C)CC5C(=C(C(=O)N5)C=C)C)C
The molecule is a monocarboxylic acid anion that is the major microspecies of primary fluorescent chlorophyll catabolite at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a primary fluorescent chlorophyll catabolite.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho oligosaccharide that consists of a N-acetyl-alpha-D-galactosaminyl residue linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of a N-acetyl-alpha-D-galactosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as pentadecanoyl and octadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from a pentadecanoic acid and an octadecanoic acid.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[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[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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)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)O)O)O)O)NC(=O)C)O)NC(=O)C)OCCCCCCCCCCCCCCCC
The molecule is an N-glycosylated dialkylglycerophosphoethanolamine in which the dialkylglycerophosphoethanolamine is 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine and the glycosylating saccharide is the branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc, the GlcNAc residue at the reducing end of which is in the ring-opened form. It has a role as a neoglycolipid probe. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
SMILES: CC(=CCC1=C(C=CC2=C1NC(=C2C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C(C)(C)C=C)O)C
The molecule is a notoamide that is 2-(2-methylbut-3-en-2-yl)-7-(3-methylbut-2-en-1-yl)-1H-indol-6-ol which has been substituted at position 3 by a [(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]methyl group. Isolated from a mussel-derived Aspergillus species. The precursor of notoamide E. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a member of hydroxyindoles.
SMILES: CCCCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
The molecule is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of octanoic (caprylic) acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a metabolite. It is a beta-D-glucosiduronic acid, an octanoate ester and an O-acyl carbohydrate. It derives from a beta-D-glucuronic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@]46[C@@H](O6)C[C@@H]3C2)O)C7=CC(=O)OC7)C)C)OC(=O)C)OC)O
The molecule is a cardenolide glycoside that is tanghinigenin attached to a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl residue at position 3 via a glycosidc linkage. Isolated from Cerbera manghas, it exhibits cytotoxic activities against oral human epidermoid carcinoma (KB), human breast cancer cell (BC) and human small cells lung cancer. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, an acetate ester, a monosaccharide derivative, a tertiary alcohol and an epoxide. It derives from a tanghinigenin.
SMILES: CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)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[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man6GlcNAc2 branched octasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
SMILES: CCC(CC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)O)O)O
The molecule is a thromboxane A that is thromboxane A2 carrying an additional hydroxy substituent at position 18. It has a role as a human xenobiotic metabolite. It is a thromboxanes A, a secondary allylic alcohol, an epoxy monocarboxylic acid and a diol. It derives from a thromboxane A2. It is a conjugate acid of a 18-hydroxythromboxane A2(1-).
SMILES: CCCCC[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an EpETE(1-), a long-chain fatty acid anion and a leukotriene anion. It is a conjugate base of an eoxin A4.
SMILES: C[C@H](/C=C/[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
The molecule is a 3-hydroxy steroid that is (22E,24S)-24-methyl-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3. It is isolated from Hainan soft coral Dendronephthya studeri. It has a role as a coral metabolite.
SMILES: CN1C=NC2=C1C(=O)NC(=O)N2
The molecule is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)OC1
The molecule is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is a monosaccharide derivative, a steroid saponin and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N
The molecule is an amino cyclitol glycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol (2-deoxystreptamine) in which the pro-R hydroxy group is substituted by an alpha-D-glucosyl residue. It derives from a 2-deoxystreptamine. It is a conjugate base of a 2'-deamino-2'-hydroxyparomamine(2+).
SMILES: CC1=CC(=CC=C1)CC(=O)O
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-methylphenyl group. It has a role as a fungal xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from an acetic acid.
SMILES: C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@H]6[C@@H]([C@@H]1O)O6)C)C=C)OC2=O
The molecule is a diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has a role as a metabolite and an AP-1 antagonist. It is a gamma-lactone, a delta-lactone, a diterpene lactone, an epoxide and an organic heterohexacyclic compound.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)F)O)O
The molecule is an organofluorine compound that is beta-L-fucose in which the hydroxy group at position 2 is replaced by fluorine. It derives from a beta-L-fucose.
SMILES: CC(C)OP(=O)(C)F
The molecule is a phosphinic ester that is the isopropyl ester of methylphosphonofluoridic acid. It is a phosphinic ester and a fluorine molecular entity.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O
The molecule is a member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has a role as a plant metabolite. It is a member of hydroxyindoles, a member of cinnamamides, a member of phenols, an aromatic ether and a secondary carboxamide. It derives from a ferulic acid.