jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=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)OC(=C)C(=O)O
The molecule is a UDP-amino sugar having N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-).
SMILES: C[C@H](CC[C@H](CC(=O)[O-])C(=C)C)O
The molecule is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid.
SMILES: CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C
The molecule is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite.
SMILES: COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O
The molecule is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite.
SMILES: CN\\1C2=CC=CC=C2S/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]
The molecule is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+).
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
The molecule is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene.
SMILES: CC\\1(C2=C(C=CC(=C2)S(=O)(=O)[O-])N(/C1=C/C=C/C=C/C3=C4C=CC(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])C=C4OC(=C3)C(C)(C)C)CCCS(=O)(=O)[O-])CCCC(=O)O.[Na+].[Na+].[Na+]
The molecule is an organic trisodium salt having 2-(5-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}penta-2,4-dien-1-ylidene)-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-734(3-).
SMILES: C(CO)NCCO
The molecule is a member of the class of ethanolamines that is ethanolamine having a N-hydroxyethyl substituent. It has a role as a human xenobiotic metabolite. It derives from an ethanolamine.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as palmitoleoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
SMILES: CSCC[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CS)N
The molecule is a tripeptide composed of L-cysteine, L-methionine and L-glutamine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-methionine and a L-glutamine.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])[O-])O
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-sn-glycero-3-phosphate. It is a conjugate acid of a 1-arachidonoyl-sn-glycerol 3-phosphate.
SMILES: CN1C(=O)C=C(S1)Cl
The molecule is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a chlorine at C-5. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organochlorine compound. It derives from a methylisothiazolinone.
SMILES: CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=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 oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 15-oxo-ETE. It has a role as a human xenobiotic metabolite. It is an enone, a long-chain fatty acyl-CoA, an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 15-oxo-ETE. It is a conjugate acid of a 15-oxo-ETE-CoA(4-).
SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CC[NH+](C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CC[NH+]9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
The molecule is a vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has a role as an antineoplastic agent. It is a conjugate acid of a vincristine.
SMILES: C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC(=C5O)C(=O)N)O)O2
The molecule is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)OC)OC
The molecule is a monosaccharide derivative that is the 3,4-di-O-methyl derivative of alpha-L-rhamnose. An epitope identified from the glycolipids isolated from Mycobacterium chelonae and Mycobacterium abscessus. It has a role as an epitope. It derives from an alpha-L-rhamnopyranose.
SMILES: C1=CC(=CN=C1)COC(=O)NCC2=CC=C(C=C2)C(=O)NC3=C(C=C(C=C3)F)N
The molecule is a member of the class of benzamides that is entinostat in which the hydrogen that is para to the nitrogen of the benzamide moiety has been replaced by a fluorine. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a carbamate ester, a primary amino compound, a member of pyridines, a substituted aniline and a member of monofluorobenzenes. It derives from an entinostat.
SMILES: [115Sn]
The molecule is the stable isotope of tin with relative atomic mass 114.903348, 0.34 atom percent natural abundance and nuclear spin (1)/2.
SMILES: C/C(=C\\C(=O)N(CCC[C@@H](C(=O)O)N)O)/CCO
The molecule is an L-ornithine derivative obtained by formal condensation of the carboxy group of anhydromevalonic acid with the hydroxylamine nitrogen of N(5)-hydroxy-L-ornithine. It is a homoallylic alcohol, a L-ornithine derivative, a non-proteinogenic alpha-amino acid and a hydroxamic acid.
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)NO
The molecule is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines.
SMILES: C/C(=C(\\C)/C(=O)[O-])/C(=O)[O-]
The molecule is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
The molecule is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside and a glycosylmannose.
SMILES: C(COCCN)N
The molecule is a poly(ethylene glycol) terminated with -NH2 groups. It is a poly(ethylene glycol) derivative and a primary amino compound.
SMILES: C([C@@H](C(=O)[O-])[NH3+])NC(=O)/C=C/C(=O)[O-]
The molecule is an alpha-amino-acid anion that is the conjugate base of N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a conjugate base of a N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid.
SMILES: COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O
The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone and a monomethoxyflavanone.
SMILES: CC1([C@@H]([NH2+][C@H](S1)[C@@H](C(=O)[O-])NC(=O)CC2=CC=CC=C2)C(=O)[O-])C
The molecule is a penicilloate anion that is the conjugate base of benzylpenicilloic acid arising from zwitterion formation and deprotonation of the remaining carboxy group. It is a conjugate base of a benzylpenicilloic acid.
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)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C(=O)O)O)O)O)C(=O)O)O)O)O
The molecule is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.
SMILES: C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)O)OC(=O)C)OC(=O)C)OC(=O)C)C
The molecule is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, an acetate ester, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.
SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)C
The molecule is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane.
SMILES: CCCCCCCCC(/C=C/CCCCCCC(=O)[O-])OO
The molecule is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroperoxy-8E-octadecenoic acid. The major species at pH 7.3. It is a hydroperoxy fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of a 10-hydroperoxy-8E-octadecenoic acid.
SMILES: CC(=O)N[C@@H](CCC=O)C(=O)[O-]
The molecule is an alpha-amino-acid anion. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-acetamido-5-oxopentanoic acid.
SMILES: CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
The molecule is a diterpene alkaloid with formula C24H39NO9 that is isolated from the roots of Aconitum carmichaelii. It has a role as a plant metabolite. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound and a pentol. It derives from a hydride of an aconitane.
SMILES: C[C@@H]1C(=O)[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-6-deoxy-alpha-D-gulose. It is a conjugate base of a dTDP-4-dehydro-6-deoxy-alpha-D-gulose.
SMILES: [H+].C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2.[Cl-]
The molecule is a hydrochloride. It has a role as an antineoplastic agent, a cardiovascular drug, a chelator and an immunosuppressive agent. It contains a (+)-dexrazoxane.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])O)N=C(NC2=O)N
The molecule is a ribonucleoside triphosphate oxoanion that is the hexaanion of guanosine 3'-diphosphate 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a guanosine 3'-diphosphate 5'-triphosphate. It is a conjugate acid of a guanosine 3'-diphosphate 5'-triphosphate(7-).
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)O)O)O
The molecule is an N-acylethanolamine resulting from the formal condensation of the carboxy group 11-epi-prostaglandin F2alpha with the amino group of ethanolamine. It is a N-acylethanolamine and a monocarboxylic acid amide. It derives from an 11-epi-prostaglandin F2alpha.
SMILES: C(CC[NH+]=C(N)N)C[C@@H](C(=O)[O-])[NH3+]
The molecule is a guanidinium ion that is the conjugate acid of L-homoarginine; major species at pH 7.3. It is a conjugate acid of a L-homoarginine.
SMILES: CC1=CC2=C(C(=C1C3=C4C(=C(C=C3C)O)C(=O)C5=C(C4=O)C=CC(=C5O)[O-])O)C(=O)C6=C(C2=O)C=CC(=C6O)[O-]
The molecule is a phenolate anion that is the dianion of cladofulvin, obtained from the deprotonation of the 6 and 7'-hydroxy groups. Major species at pH 7.3. It is a conjugate base of a cladofulvin.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O)O
The molecule is an alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 4-position. It has a role as a hapten. It derives from a ribitol.
SMILES: C1=C(NC(=N1)CCC(C(=O)[O-])[NH3+])C[C@@H](C(=O)[O-])[NH3+]
The molecule is a dizwitterionic form of 2-(3-amino-3-carboxypropyl)-L-histidine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a 2-(3-amino-3-carboxypropyl)-L-histidine.
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 an organic sulfide that is the S-adenosyl derivative of L-homocysteine. It has a role as a cofactor, an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor, an EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor, a fundamental metabolite and an epitope. It is a member of adenosines, an organic sulfide, a homocysteine derivative and a member of homocysteines. It is a conjugate acid of a S-adenosyl-L-homocysteinate. It is a tautomer of a S-adenosyl-L-homocysteine zwitterion.
SMILES: C1=CC=C(C(=C1)C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N)C(=O)O
The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)OS(=O)(=O)O
The molecule is a heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by alpha-L-idopyranuronic acid. Sequence: IdoA-GlcNSO3(6-OSO3). It is a heparin disaccharide, an amino disaccharide and an oligosaccharide sulfate. It derives from a HP_dp02_0003.
SMILES: C1[C@@]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O
The molecule is a UDP-D-apiose(2-) in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate base of an UDP-alpha-D-apiose.
SMILES: CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C
The molecule is a carboxylic ester resulting from the formal condensation between (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid and the alcoholic hydroxy group of (2S)-hydroxy(3-phenoxyphenyl)acetonitrile. It has a role as a pyrethroid ester insecticide. It is an organobromine compound, a nitrile, a member of cyclopropanes, a carboxylic ester and an aromatic ether. It derives from a (1R)-cis-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropanecarboxylic acid.
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of 4-methylumbelliferone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-methylumbelliferone sulfate.
SMILES: C[C@H]1CCC/C(=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C
The molecule is an epithilone that is epithilone C in which the hydrogen at position 13 of the oxacyclohexadec-13-ene-2,6-dione macrocycle has been replaced by a methyl group. It has a role as a microtubule-stabilising agent.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCC/C=C\\CCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA.
SMILES: CC1=CC=CC=C1OS(=O)(=O)O
The molecule is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It derives from an o-cresol. It is a conjugate acid of an o-cresol sulfate.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)O
The molecule is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as arachidonoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
SMILES: C1=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=N
The molecule is an organic heterotricyclic compound resulting from the formal condensation of the oxo group of cytidine to the 2' position with loss of water to give the corresponding cyclic ether. A prodrug, it is metabolised to the antineoplastic agent cytarabine, so is used to maintain a more constant antineoplastic action. It has a role as a prodrug, an antimetabolite and an antineoplastic agent. It is an organic heterotricyclic compound and a diol. It is a conjugate base of an ancitabine(1+).
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C=O)O)C)C
The molecule is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 9beta-9,19-cyclolanost-24-ene-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a pentacyclic triterpenoid. It derives from a 9beta-9,19-cyclolanost-24-ene-3beta,28-diol.
SMILES: CC(C(C)(C)C(=O)O)O
The molecule is a 3-hydroxy monocarboxylic acid that is 2,2-dimethylbutyric acid carrying a single hydroxy substituent at position 3. It has a role as a rat metabolite and a drug metabolite.
SMILES: CCCCCCCCCC(=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 acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of decanoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a decanoyl-CoA.
SMILES: C[S+](C)CCO
The molecule is a sulfonium compound that is mercaptoethanol bearing two S-methyl substituents. It is a sulfonium compound, an organic cation and a primary alcohol. It derives from a mercaptoethanol.
SMILES: C1=CC2=NC(=O)C(=C2C=C1Cl)C3=C(N(C(=S)S3)CCC(=O)O)O
The molecule is a member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyethyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an organochlorine compound, a thiazolidinone and a monocarboxylic acid. It derives from a 3-methyleneoxindole and a rhodanine.
SMILES: C[C@@H]1[C@H]2C[C@@H]([C@@](C[C@H]2OC1=O)(C)O)O
The molecule is a monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two hydroxy substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has a role as a plant metabolite. It is a monoterpenoid, a member of benzofurans, a gamma-lactone and a diol.
SMILES: CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)[O-])O
The molecule is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal acetate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S,3S)-versiconal hemiacetal acetate.
SMILES: CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=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
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 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 11,12-EET. It is a conjugate acid of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-).
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O
The molecule is a 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2. It has a role as a prodrug, a metabolite, a carcinogenic agent, a human metabolite and a mouse metabolite. It is a 2-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.
SMILES: CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C
The molecule is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.
SMILES: C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)OC)OC(=O)C)C)C)OC(=O)C
The molecule is a methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a 3-oxo-Delta(1) steroid, a methyl ester and an acetate ester. It derives from a helvolic acid.
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)CCCCCCCCCCCCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a tetradecanedioyl-CoA.
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)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)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 Man3GlcNAc2 branched pentasaccharide 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->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
SMILES: CC1=C2C[C@H]3[C@]4(CC[C@H]([C@]4(C[C@@]2(N3C)OC1=O)C)N)C
The molecule is an alkaloid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a gamma-lactone and a monocarboxylic acid.
SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O
The molecule is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IMP.
SMILES: CC1=CCCC1(C)C
The molecule is a cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It derives from a hydride of a cyclopentene.
SMILES: COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#N
The molecule is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B'
SMILES: C1=CC=C(C=C1)C(=O)CCC(=O)O
The molecule is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid.