jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C=C2)OC)OC
The molecule is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.
SMILES: CCN\\1C2=CC=CC=C2C(/C1=C/C=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C
The molecule is the cationic form of a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.
SMILES: [C@@H]([C@H]([C@@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
The molecule is the D-enantiomer of idaric acid. It is a conjugate acid of a D-idarate(1-). It is an enantiomer of a L-idaric acid.
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component and a hypoglycemic agent. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a 26-carbon, straight-chain, saturated fatty acid. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a cerotate.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC[C@H](CC(=O)O)O)O)O
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#16 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#16 and a (3R,9R)-3,9-dihydroxydecanoic acid. It is a conjugate acid of a bhas#16(1-).
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(=O)C/C=C/CC(=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 3-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of a 3-oxo-5,6-dehydrosuberyl-CoA(5-).
SMILES: CCCCCCCCCC(=O)CC(=O)O
The molecule is a 3-oxo fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-oxododecanoate.
SMILES: C(C[NH3+])C(=O)[O-]
The molecule is zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a beta-alanine.
SMILES: C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N
The molecule is an L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6. It is a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It derives from a L-dopa.
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B2. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=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 a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA.
SMILES: C1=CC(=CC=C1C(=O)N)C(=O)O
The molecule is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of terephthalic acid with ammonia. It is a carbamoylbenzoic acid and a dicarboxylic acid monoamide. It derives from a terephthalic acid.
SMILES: C[C@@H]([C@H]1[C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.
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)OC[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[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@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)CO)CO)O)O
The molecule is a branched amino oligosaccharide that is a octadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.
SMILES: C1C[C@@H](N=C1)C(=O)[O-]
The molecule is a 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (R)-1-pyrroline-5-carboxylic acid. It is a conjugate base of a (R)-1-pyrroline-5-carboxylic acid. It is an enantiomer of a (S)-1-pyrroline-5-carboxylate.
SMILES: [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O
The molecule is the 1-O-phospho derivative of alpha-D-glucuronic acid. It is a member of glucuronic acids and a D-glucuronic acid 1-phosphate. It derives from an alpha-D-glucuronic acid. It is a conjugate acid of a 1-phosphonato-alpha-D-glucuronate(3-).
SMILES: C[Se+](C)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is major species at pH 7.3 It derives from a L-selenomethionine zwitterion. It is a tautomer of a Se-methylselenomethionine.
SMILES: C1=C(C=C(N=C1Cl)Cl)C(=O)O
The molecule is a member of the class of pyridines that is isonicotinic acid which is substituted by chlorine at positions 2 and 6. It has a role as an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor. It is an organochlorine compound, a monocarboxylic acid and a member of pyridines.
SMILES: CC(=CCC/C(=C/CC/C(=C/C(=O)O)/C)/C)C
The molecule is a methyl-branched, trienoic fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions. It has a role as a signalling molecule. It is a methyl-branched fatty acid, a trienoic fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a dodeca-2,6,10-trienoic acid.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OP(=O)(O)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)OP(=O)(O)OC[C@@H]7[C@H](C[C@@H](O7)N8C=C(C(=O)NC8=O)C)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=C(C(=O)NC1=O)C)OP(=O)(O)O
The molecule is a single-stranded DNA oligonucleotide composed of five deoxythymidylic acid residues connected by 3'->5' phosphodiester linkages and terminated by a 3'-phosphate group.
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[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)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 beta-D-Gal-(1->3)-alpha-D-GlcNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O
The molecule is a flavanone glycoside that is eriodictyol substituted by a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a trihydroxyflavanone, a flavanone glycoside and a member of 4'-hydroxyflavanones. It derives from an eriodictyol.
SMILES: CCCC(=O)CC(=O)NC1CCOC1=O
The molecule is a N-acyl homoserine lactone that is the monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3-oxohexanoic acid with the amino group of homoserine lactone. It is a N-acyl homoserine lactone and a secondary carboxamide. It derives from a 3-oxohexanoic acid.
SMILES: CCCCCCCCC(=O)NCC(=O)O
The molecule is an N-acylglycine with an acyl group that is nonanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a nonanoic acid.
SMILES: CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O
The molecule is an aminoglycoside that is 2-deoxystreptamine that is substituted on the oxygen at position 4 by an (8R)-2-amino-8-O-(4-amino-4-deoxy-alpha-D-glucopyranosyl)-2,3,7-trideoxy-7-(methylamino)-D-glycero-alpha-D-allo-octodialdo-1,5:8,4-dipyranos-1-yl) group. It has a role as an antimicrobial agent and an antibacterial drug. It is a 2-deoxystreptamine derivative, an organic heterobicyclic compound and an aminoglycoside.
SMILES: C(C(=O)[O-])NCC(=O)[O-]
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iminodiacetic acid. It is a conjugate base of an iminodiacetic acid and an ammoniodiacetate.
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)[NH+]7CCCCC7
The molecule is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an irinotecan.
SMILES: CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C
The molecule is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 8. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a metabolite.
SMILES: C[C@H](/C=C/C(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
The molecule is a sterol ester that is ergosta-5,7,22,24(28)-tetraen-3beta-ol in which the hydroxyl hydrogen is substituted by an acetyl group. It derives from a hydride of a 5alpha-ergostane.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)[O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of c-GMP-AMP; major species at pH 7.3. It is a conjugate base of a c-GMP-AMP.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC/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 a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,12Z,15Z,18Z,21Z,24Z,27Z)-triacontaheptaenoyl-CoA.
SMILES: C[C@H]1CC[C@H]2[C@H]([C@@H]1O)C=C([C@H]\\3[C@@]2(C(=O)O[C@@H](CCC/C=C(/[C@@H]([C@H](/C=C/C=C3)C)O)\\C(=O)O)C)C)C
The molecule is a 16-membered macrolide which exhibits strong and specific antimicrobial activities against rapid-growing Mycobacteria including drug-resistant strains. It is isolated from the culture broth of Nocardia sp.MK703-102F1 It has a role as a metabolite, an antimicrobial agent and an antitubercular agent. It is a macrolide, a monocarboxylic acid and a secondary alcohol.
SMILES: CCCCCCCC(=O)OCCC(C)C
The molecule is a fatty acid ester obtained by the formal condensation of isoamylol with caprylic acid. It has a role as a metabolite. It derives from an isoamylol and an octanoic acid.
SMILES: CC(=CCCC(C)(C=C)OC(=O)C)C
The molecule is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid. It derives from a linalool.
SMILES: CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)[O-]
The molecule is a beta-bitter acid(1-) that is the conjugate base of adlupulone, obtained by deprotonation of one of the enolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an adlupulone.
SMILES: C[C@H](C1=CC=CC=C1)[NH3+]
The molecule is an ammonium ion resulting from the protonation of the amino group of (R)-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a (1R)-1-phenylethanamine. It is an enantiomer of a (1S)-1-phenylethanaminium.
SMILES: CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC
The molecule is a beta-diketone that is tritriacontane with oxo groups at positions 16 and 18. It derives from a hydride of a tritriacontane.
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)[O-])[NH3+]
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gln. It is a tautomer of an Ala-Gln.
SMILES: C1=CC(=CC(=C1)O)CCC(=O)O
The molecule is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate.
SMILES: C/C(=C\\C=C\\C=C(\\C=C\\CO)/C)/C=C/CO
The molecule is a 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions. It is a diol and an apo carotenoid.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2OCC(CO)O)[C@@H](CO)O)O)O)O)O)O
The molecule is a glycosylglycerol derivative that is 2-O-alpha-D-glucopyranosyl-beta-D-galactofuranose in which the anomeric hydroxy group has been converted into its 2,3-dihydroxypropyl glycoside. It is a glycoside, a disaccharide derivative and a glycosylglycerol derivative.
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@H](C[C@@H]4O)O)C
The molecule is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 15. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as a Daphnia magna metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a 15alpha-hydroxy steroid and an androstanoid. It derives from a testosterone.
SMILES: CCO[C@@]12/C=C(\\C[C@@H]([C@@H]3[C@@H]([C@@H](O1)C(=C2)C)OC(=O)C3=C)OC(=O)C(=C)C)/C
The molecule is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a germacranolide, an organic heterotricyclic compound and a cyclic ether.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a triglyceride in which the 1- and 3-acyl groups are palmitoyl while that at position 2 is oleoyl. It derives from an oleic acid and a hexadecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(\\C3=CC=CC=C3)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C
The molecule is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has a role as a metabolite, an anti-allergic agent, an antibacterial agent, a trypanocidal drug, a vasodilator agent and an anti-inflammatory agent. It is an enol, an enone, a bridged compound and an aromatic ketone.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=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 (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA(4-).
SMILES: CCCCC[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 (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyoctanoyl-CoA; major species at pH 7.3. It is a 3-hydroxyoctanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxyoctanoyl-CoA.
SMILES: C[C@H]1/C=C/C=C(\\C(=O)NC2(C=C(C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)[O-])O)O)/C
The molecule is a phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. It derives from a rifamycin SV(1-). It is a conjugate base of a rifamycin SV hemiaminal.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC)O)O
The molecule is a glycophytoceramide having an alpha-D-galctopyranosyl residue at the O-1 position and a nonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
SMILES: CC(=O)C1=CC2=CC=CC=C2OC1=O
The molecule is a member of the class of coumarins that is coumarin in which the hydrogen at position 3 is replaced by an acetyl group.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)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)O)O)O)O)O)O)O)O
The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit.
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 trimethoxyflavone that is quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has a role as a plant metabolite. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-).
SMILES: O.O.Cl[Cu]Cl
The molecule is a hydrate that is the dihydrate form of copper(II) chloride. It occurs naturally as the mineral eriochalcite. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a hydrate and a halide mineral. It contains a copper(II) chloride.
SMILES: C1=CC=C(C(=C1)O)S(=O)(=O)O
The molecule is an arenesulfonic acid that is phenol substituted by a sulfo group at C-2. It has a role as a metabolite. It derives from a phenol.
SMILES: C1=CSC(=C1)CCCC(=O)O
The molecule is a monocarboxylic acid that is butyric acid bearing a 2-thienyl group at position 4. It has a role as a hapten. It is a member of thiophenes and a monocarboxylic acid. It derives from a butyric acid.
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)SC1)C(=O)O
The molecule is a cephalosporin with acetoxymethyl and 2(pyridin-4-ylsulfanyl)acetamido substituents at positions 3 and 7, respectively, of the cephem skeleton. It is used (as its sodium salt) as an antibiotic, being effective against gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It is a conjugate acid of a cephapirin(1-).
SMILES: COC1=C2C(=C(C=C1)O)C(=O)C3=C(O2)C=CC(=C3)O
The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1 and 7, a methoxy group at position 4 and an oxo group at position 9. It has been isolated from the stems of Cratoxylum cochinchinense. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a member of phenols and a member of xanthones.
SMILES: CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C
The molecule is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O)O
The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH groups and protonation of the amino group of phytosphingosine 1-phosphate; major species at pH 7.3. It is a conjugate base of a phytosphingosine 1-phosphate.
SMILES: COC1=CC=CC=C1OC[C@@H](COC(=O)N)O
The molecule is a 2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate that has S configuration. Both (R)- and (S)-methocarbamol have muscle relaxant properties, with the (R)-enantiomer being more active than the (S)-enantiomer. It has a role as a muscle relaxant. It is an enantiomer of a (R)-methocarbamol.
SMILES: C(C(=O)O)(NC(=O)N)NC(=O)N
The molecule is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate.
SMILES: CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a methyl group. It is a S-substituted glutathione and a methyl sulfide. It is a tautomer of a S-methylglutathione zwitterion.
SMILES: C[C@H](CCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O
The molecule is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogens at positions 3 and 21 are replaced by hydroxy groups. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a docosanoic acid.