jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC
The molecule is a diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It is a diamine, an organic heterotetracyclic compound and a methyl sulfide. It is a conjugate base of a pergolide(1+).
SMILES: C1(=C(NC(=O)NC1=O)O)O
The molecule is a nucleobase analogue that is uracil substituted at positions 5 and 6 by hydroxy groups. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a nucleobase analogue and a hydroxypyrimidine. It derives from a uracil.
SMILES: CC(=O)O[C@H]1C[C@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3CC2)C)O)(C)C)OC(=O)C
The molecule is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a tetracyclic diterpenoid.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
The molecule is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)[O-]
The molecule is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)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)O)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O
The molecule is a branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has a role as an epitope.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O
The molecule is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen.
SMILES: CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC
The molecule is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.
SMILES: C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N
The molecule is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCC(=O)O)O)O)O
The molecule is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has a role as a bronchoconstrictor agent, a vasoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 8-epi-prostaglandin F2alpha(1-).
SMILES: C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)O
The molecule is a seven-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, and Pro residues joined in sequence by peptide bonds. It is a metabolite of bradykinin lacking the Phe residue at position 8 and the Arg residue at position 9. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a [des-Phe(8), des-Arg(9)]-bradykinin(1+).
SMILES: CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
The molecule is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol.
SMILES: C[C@H](C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O
The molecule is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has a role as a xenobiotic metabolite and an animal metabolite. It is an amino acid opine, a D-arginine derivative, a member of guanidines, a secondary amino compound and an amino dicarboxylic acid. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine dizwitterion.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/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,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).
SMILES: C[C@H](CCCCCCCCCCCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid.
SMILES: C1C=C[C@H]([C@H]2C1=NC3=CC=CC=C3N2)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid.
SMILES: CCCC[NH+]1CCCCC1C(=O)NC2=C(C=CC=C2C)C
The molecule is a racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It contains a levobupivacaine(1+) and a dextrobupivacaine(1+). It is a conjugate acid of a bupivacaine.
SMILES: C([C@@H](C(=O)[O-])NC=O)C(=O)[O-]
The molecule is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formyl-L-aspartic acid.
SMILES: C=CC[S@](=O)C[C@@H](C(=O)[O-])[NH3+]
The molecule is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as an antimicrobial agent, an antioxidant, a cardioprotective agent, a neuroprotective agent and a plant metabolite. It is a tautomer of an alliin.
SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCO
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of octadecanoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(saturated fatty acyl)ethanolamine and a N-acylethanolamine 18:0. It derives from an octadecanoic acid.
SMILES: C[C@@H](CC[C@H](C(=O)O)N)N
The molecule is a diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). It derives from a D-norleucine. It is a conjugate base of a (2R,5S)-2,5-diammoniohexanoate.
SMILES: C1C(O1)CCl.C(CNCCN)N.Cl
The molecule is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It contains a colestipol.
SMILES: C1=C(N=C2C(=O)NC(=NC2=N1)N)CNCCCC[C@H](C(=O)O)N
The molecule is a D-lysine derivative in which D-lysine is substituted on N(6) by a (2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl group. It is a D-lysine derivative and a D-alpha-amino acid. It derives from a 2-aminopteridin-4(3H)-one.
SMILES: CCCCCC/C=C\\CCOS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of (3Z)-dec-3-en-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z)-dec-3-en-1-yl hydrogen sulfate.
SMILES: CC1=CC(=O)CC([C@@]1(/C=C/C(=C/C(=O)[O-])/C)O)(C)C
The molecule is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (R)-2-trans-abscisic acid. It is a conjugate base of a (R)-2-trans-abscisic acid. It is an enantiomer of a (S)-2-trans-abscisate.
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@H](C(=O)NCCC(=O)NCCSC(=O)CC[NH3+])O
The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of beta-alanyl-CoA. It is a conjugate base of a beta-alanyl-CoA.
SMILES: C(CC(C(C(=O)O)N)O)CN
The molecule is a hydroxy-amino acid that is lysine substituted by a hydroxy group at position 3. It is a hydroxy-amino acid, a lysine derivative and a non-proteinogenic alpha-amino acid.
SMILES: C[C@H](/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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,22-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,22-dien-24-oyl-CoA(4-).
SMILES: C1=CC=C(C=C1)CBr
The molecule is a member of the class of benzyl bromides that is toluene substituted on the alpha-carbon with bromine. It has a role as a lachrymator.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO
The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of (5Z,8Z,11Z,14Z17Z)-eicosapentaenoic acid. It has a role as a PPARgamma agonist. It is a N-(long-chain-acyl)ethanolamine, an endocannabinoid, a N-(polyunsaturated fatty acyl)ethanolamine and a N-acylethanolamine 20:5. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
SMILES: [H+].COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
The molecule is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin.
SMILES: C(=O)(C(=O)O)N
The molecule is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of oxalic acid with ammonia. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an oxamate.
SMILES: CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-]
The molecule is an organic chloride salt that is the monochloride salt of crystal violet cation. It has been used in creams for the topical treatment of bacterial and fungal infections, being effective against some Gram-positive bacteria (notably Staphylococcus species) and some pathogenic fungi (including Candida species) but use declined following reports of animal carcinogenicity. It has also been used for dying wood, silk, and paper, as well as a histological stain. It has a role as a histological dye, an antiseptic drug, an antibacterial agent, an antifungal agent and an anthelminthic drug. It contains a crystal violet cation.
SMILES: C1=CC(C(C(=C1)C(=O)O)N)O
The molecule is an amino alcohol which is 2,3-dihydranthranilic acid in which a hydrogen at position 3 is substituted by a hydroxy group. It is an amino acid and an amino alcohol. It is a tautomer of a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion.
SMILES: COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
The molecule is a dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has a role as a plant metabolite. It is an enantiomer of a (+)-dehydrodiconiferyl alcohol.
SMILES: CC(=O)O[C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4C(=C3)C=CC(=O)OC4(C)C)C)C)[C@H]5C6CC(C6)C(=O)O5
The molecule is a tetracyclic triterpenoid isolated from Schisandra propinqua and Schisandra henryi. It has been shown to exhibit cytotoxic activity against Leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a lactone and an acetate ester.
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)O)O)O)O)O)O)O
The molecule is a disaccharide consisting of beta-D-galactopyranose having a D-galactopyranosyl residue attached at the 6-position via an alpha-linkage. alpha-D-Gal-(1->6)-D-Gal in which the configuration at the reducing end anomeric centre is beta.
SMILES: C(CO)[C@@H](C(=O)O)N
The molecule is the L-enantiomer of homoserine. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is an enantiomer of a D-homoserine. It is a tautomer of a L-homoserine zwitterion.
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@H](C(=O)NCCC(=O)NCCSC(=O)C(C)(C)O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxyisobutanoyl-CoA; major species at pH 7.3 It is a conjugate base of a 2-hydroxyisobutanoyl-CoA.
SMILES: C[C@H](CCC(C(C)C(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a hydroxy monocarboxylic acid. It has a role as a bile acid metabolite. It is a conjugate acid of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate. It derives from a hydride of a 5beta-cholestane.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
The molecule is a flavonoid oxoanion arising from deprotonation of the sulfate and 7-hydroxy groups of quercetin 3,4'-bissulfate; major species at pH 7.3. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,4'-bissulfate.
SMILES: CP(=O)(CCC(=O)C(=O)[O-])O
The molecule is the carboxylate anion of 4-(hydroxymethylphosphinyl)-2-oxobutyric acid. It derives from a butyrate. It is a conjugate base of a 4-(hydroxymethylphosphinyl)-2-oxobutyric acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)O
The molecule is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has a role as a mouse metabolite. It is a N-acyl-L-amino acid and a L-threonine derivative. It derives from an oleic acid.
SMILES: CCCSO
The molecule is an S-alkylsulfenic acid that is sulfenic acid in which the thiol hydrogen is replaced by a propyl group. It has a role as a plant metabolite. It derives from a hydride of a propane.
SMILES: C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]
The molecule is a cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a cobinamide.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC[C@H](CC(=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)O
The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,10Z,13Z,16Z,19Z,22Z,25Z)-3-hydroxyoctacosahexaenoyl-CoA.
SMILES: C([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O
The molecule is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a D-xylulosonic acid.
SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
The molecule is a nitroarene that is pyrene substituted at the 1-position by a nitro group. A by-product of combustion, it is the predominant nitrated polycyclic aromatic hydrocarbon emitted in a diesel engine. It has a role as a carcinogenic agent. It derives from a hydride of a pyrene.
SMILES: CC1=C(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O
The molecule is a pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a cyclic terpene ketone, an enol and an aliphatic aldehyde. It derives from a hydride of a friedelane.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O
The molecule is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-xylose and a D-glucopyranose.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C
The molecule is an acylcholine obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of choline. It derives from a hexadecanoic acid.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from an ursodeoxycholic acid. It is a conjugate acid of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate.
SMILES: C1=C(C=C(C2=C1C(=O)C3=CC(=C(C(=C3C2=O)O)C(CCO)CO)O)O)O
The molecule is a polyphenol that is 9,10-anthraquinone substituted at positions 1, 3, 6 and 8 by hydroxy groups and at position 2 by a 1,4-dihydroxybutan-2-yl group. It has a role as an Aspergillus metabolite. It is a polyphenol and a tetrahydroxyanthraquinone.
SMILES: C(C(CO)OP(=O)(O)O)O
The molecule is a glycerol monophosphate having the phosphate group at the 2-position. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a glycerol 2-phosphate(2-).
SMILES: CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O
The molecule is the (13S)-stereoisomer of HOTrE. It has a role as a mouse metabolite. It is a conjugate acid of a 13(S)-HOTrE(1-).
SMILES: CC(C)C[C@H]1C(=O)N2[C@@H](CC[C@H]2O)C(=O)N1
The molecule is a pyrrolopyrazine that is hexahydropyrrolo[1,2-a]pyrazine-1,4-dione substituted by a hydroxy group at position 6 and a 2-methylpropyl group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a pyrrolopyrazine and a dipeptide.
SMILES: C1=CC2=CC3=CC=CC3=CC2=C1
The molecule is an indacene that consists of a benzene ring having two fused cyclopentane rings in a rectilinear arrangement. It is an indacene and a member of s-indacenes.
SMILES: C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O
The molecule is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion.
SMILES: CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O
The molecule is a hydroxycoumarin antibiotic that is obtained from Streptomyces rishiriensis and exhibits potent antibacterial and anticancer activity. It has a role as a bacterial metabolite, a DNA synthesis inhibitor, a topoisomerase IV inhibitor, a Hsp90 inhibitor, an antineoplastic agent and an antimicrobial agent. It is a member of coumarins, a glycoside, a member of pyrroles, a heteroarenecarboxylate ester and an aromatic amide.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=C(NC2=O)N
The molecule is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of GMP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a guanosine 5'-monophosphate.
SMILES: C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of clodinafop with the hydroxy group of prop-2-yn-1-ol. It is widely used as a herbicide for the control of annual grass weeds in cereal crops. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide and an agrochemical. It is a carboxylic ester, an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a propyzamide. It derives from a prop-2-yn-1-ol and a clodinafop.
SMILES: C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3beta-hydroxy substituent. It is a steroid acid, a cholestanoid, a 3beta-sterol, a monocarboxylic acid and a 3beta-hydroxy-Delta(5)-steroid. It is a conjugate acid of a (25S)-cholestenoate.
SMILES: CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O
The molecule is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])[O-])O
The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dUMP.