jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)NCCCN1CCCC1=O
The molecule is a member of the class of pyrrolidin-2-ones in which the amide hydrogen of pyrrolidin-2-one has been replaced by a 3-acetamidopropyl group. It has a role as a human urinary metabolite. It is a member of acetamides and a member of pyrrolidin-2-ones.
SMILES: C[C@@H]1[C@H]([C@@H]([C@]23[C@H]([C@]1(C)C/C=C(/C)\\C=C)C[C@H](C=C2[C@H](O[C@H]3OC(=O)C)OC(=O)C)OC(=O)CC(C)C)O)OC(=O)C
The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound.
SMILES: CP(=O)([O-])[O-]
The molecule is an organophosphonate oxoanion obtained by deprotonation of the phosphonate OH groups of methylphosphonic acid. It is a conjugate base of a methylphosphonate(1-).
SMILES: C(#CC(=O)[O-])C(=O)O
The molecule is a dicarboxylic acid monoanion that is the conjugate base of butynedioic acid. It is a conjugate base of a butynedioic acid. It is a conjugate acid of an acetylenedicarboxylate(2-).
SMILES: CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]2[C@@H](CC(O2)CCO)C)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
The molecule is a cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has been hydroxylated at the carbon bearing the two methyl groups and in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has been hydroxylated at position 8 while the hydroxy group at position 3 has undergone addition to the double bond to give the corresponding oxolane. It has a role as a drug metabolite. It is a cyclosporin A derivative, a member of oxolanes and a tertiary alcohol. It derives from a cyclosporin A metabolite M8.
SMILES: COC1=C(C(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)O)OC)O
The molecule is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 3' and methoxy groups at positions 2', 4' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a stilbenoid, a polyphenol and a member of methoxybenzenes.
SMILES: O[Sb](=O)(O)[O-]
The molecule is a monovalent inorganic anion that consists of antimonic acid where one of the three OH groups has been deprotonated. It is an antimony oxoanion and a monovalent inorganic anion. It is a conjugate base of an antimonic acid. It is a conjugate acid of an antimonate(2-).
SMILES: CNC(=O)NC1=CC(=C(C=C1)Cl)Cl
The molecule is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a methyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It is a metabolite of diuron. It has a role as a marine xenobiotic metabolite. It is a dichlorobenzene and a member of phenylureas.
SMILES: C([C@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
The molecule is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-D-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-D-serine.
SMILES: C(CC(=O)[O-])[C@@H](C=O)N
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (S)-4-amino-5-oxopentanoic acid. It is a monocarboxylic acid anion and a gamma-amino acid anion. It derives from a valerate. It is a conjugate base of a (S)-4-amino-5-oxopentanoic acid.
SMILES: CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl groups are specified as (1Z-hexadecenyl) and arachidonoyl respectively. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-hexadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a lysophosphatidylcholine 22:4 in which the acyl group is specified as (7Z,10Z,13Z,16Z)-docosatetraenoyl and is located at position 1. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid.
SMILES: CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F
The molecule is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by 2-fluoroethyl, carboxy, fluoro, 4-methylpiperazin-1-yl and fluoro groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a fluoroquinolone antibiotic, a difluorobenzene, a N-alkylpiperazine and a monocarboxylic acid.
SMILES: CC(C(C1=CC(=C(C=C1)OC)O)O)C23C(O2)C(=O)C(=CC3=O)OC
The molecule is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol.
SMILES: CCOC(=O)C1=CC(=C(C=C1)O)O
The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antibacterial agent, an antioxidant, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It derives from a 3,4-dihydroxybenzoic acid.
SMILES: CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)[O-])OO
The molecule is a hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is a conjugate base of a (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid.
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@@H]4C(=O)C(=C([C@@]4(CC3)C)C5=COC=C5)O)C)C
The molecule is a limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid and an enol.
SMILES: C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
The molecule is a glycosyloxyflavone that is flavonol substituted by a beta-D-galactopyranosyl moiety at position 3 vis a glycosidic linkage. It is a D-galactoside, a monosaccharide derivative and a glycosyloxyflavone. It derives from a flavonol.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])[O-])O)O)O)O
The molecule is an organophosphate oxoanion that is the dianion of D-glucopyranose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a D-glucopyranose 1-phosphate.
SMILES: C(CC(=O)O)C(=O)C(=O)O
The molecule is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CO)O)O)CO)CO)O)O
The molecule is an amino trisaccharide comprising N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
SMILES: C[C@H]\\1C/C=C/[C@H]2[C@@H]([C@@]([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)(C)O)O
The molecule is a cytochalasan alkaloid found in Chaetomium globosum.( Compound class : cytochalasan alkaloid) It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)CO)O)O)O
The molecule is an alpha-L-fucoside comprising D-glucitol having an alpha-L-fucosyl group attached at the 3-position as well as a beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It derives from a D-glucitol.
SMILES: C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)N
The molecule is a tetrapeptide composed of two L-cysteine units joined to two L-histidine units by a peptide linkage. It has a role as a metabolite. It derives from a L-cysteine and a L-histidine.
SMILES: C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C
The molecule is a macrolide antibiotic produced by various Streptomyces species. It has a role as an antibacterial drug, an antimicrobial agent and a bacterial metabolite. It is an aldehyde, a disaccharide derivative, an ether, a macrolide, a tertiary amino compound and an acetate ester.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)COP(=O)(O)OCCN)O[C@@H]5[C@@H]([C@H]([C@H](O[C@@H]5C(=O)O)O[C@H]6[C@@H]([C@H](O[C@@H]([C@H]6O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)[C@H](CO)O)O[C@@H]9[C@@H](C[C@@](O[C@@H]9[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)N)O)O)O)CO)O)NC(=O)C[C@@H](C)O)O
The molecule is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strains 16 and 18 lipopolysaccharide (LPS) core region.
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]([C@@H]2O)OCCS)CO)O)O)O)O
The molecule is a glycoside that consists of 2-sulfanylethyl beta-D-glucoside having an alpha-L-rhamnosyl residue at the 3-position. It is a glycoside and a disaccharide derivative.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)NC(=O)C)O[C@H]6[C@@H]([C@H](O[C@H]([C@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)NC(=O)C)O)CO)CO)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)O)O)O)O
The molecule is an amino oligosaccharide (tetradecasaccharide) consisting of three trisaccharide units, each consisting of two beta-D-galactose residues and one N-acetyl-beta-D-glucosamine residue all linked (1->4), two of the units of which are linked (1->2) and (1->4) to a single alpha-D-mannose residue and the other linked (1->2) to another alpha-D-mannose residue, with the two mannose residues being linked (1->3) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4). It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)[NH3+])O)O)O
The molecule is polycationic form of chitosan arising from global protonation of the 2-amino groups; major species at pH 7.3. It is a conjugate acid of a chitosan.
SMILES: CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O
The molecule is a syrbactin that has a (3E,9E)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2S)-2-({[(1S)-1-carboxy-2-methylpropyl]carbamoyl}amino)-3-methylbutanoyl]nitrilo group at the 8-pro-S position. It is produced by the pathogenic bacterium Pseudomonas syringae pv. syringae. It has a role as a bacterial metabolite. It is a member of ureas, a monocarboxylic acid, a syrbactin and a homodetic cyclic peptide.
SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)OP(=O)(O)O)O
The molecule is a pterin phosphate that is 7,8-dihydroneopterin carrying a single monophosphate substituent at position 2'. It is a dihydropterin, a member of neopterins and a pterin phosphate. It derives from a 7,8-dihydroneopterin. It is a conjugate acid of a 7,8-dihydroneopterin 2'-phosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
The molecule is the conjugate base of cerotic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a fatty acid anion 26:0 and an omega-methyl fatty acid anion. It is a conjugate base of a hexacosanoic acid.
SMILES: CCCCCC/C=C\\CCCCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of cis-vaccenic acid with the hydroxy group of ethanol. It derives from a cis-vaccenic 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)C/C=C/CCO)O
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-hydroxyhex-3-enoic acid. It is a hydroxy fatty acyl-CoA, a homoallylic alcohol and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A and a 6-hydroxyhex-3-enoic acid.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O
The molecule is a carbobicyclic compound that is bicyclo[3.1.0]hexane which is substituted at the 2-pro-S, 4-pro-S and 5-pro-R positions by thymin-1-yl, hydroxy, and hydroxymethyl groups, respectively. It is a carbobicyclic compound, a primary alcohol, a secondary alcohol, a C-glycosyl pyrimidine and a pyrimidone. It derives from a thymine.
SMILES: CCCCCCCCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxystearoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxystearoyl-CoA.
SMILES: CC/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)-icosatetraenoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-).
SMILES: CC[C@H](C)C(=O)[C@@H]1[C@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C
The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an organic heterotricyclic compound, a gamma-lactone and an enone.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C
The molecule is a 4alpha-hydroxymethyl steroid that is 5-alpha-cholest-7-en-3beta-ol in which the alpha-hydrogen at position 4 has been replaced by a hydroxymethyl group. It is a 3beta-sterol, a cholestanoid and a 4alpha-hydroxymethyl steroid.
SMILES: C1=CC=C(C=C1)O
The molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate.
SMILES: CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C
The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.
SMILES: CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2
The molecule is a member of the class of ureas that is 1H-imidazole-1-carboxamide substituted by a propyl and a 2-(2,4,6-trichlorophenoxy)ethyl group at the amino nitrogen atom. A fungicide active against a wide range of diseases affecting field crops, fruit, turf and vegetables. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an aromatic ether, a trichlorobenzene, a member of ureas, a member of imidazoles, an amide fungicide, a conazole fungicide and an imidazole fungicide.
SMILES: CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
The molecule is a benzochromenone that is alternariol in which the hydroxy group at position 9 has been converted into the corresponding methyl ether. A natural product found in Chaetomium globosum. It has a role as an antifungal agent and a fungal metabolite. It is a benzochromenone and an aromatic ether. It derives from an alternariol.
SMILES: CCC(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 2-oxobutanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O)O
The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with hydroxylation at C-2 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/2-OH-26:0).
SMILES: CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O
The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite.
SMILES: CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)O)C
The molecule is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 8 has been replaced by a prenyl group. It has a role as a plant metabolite and an antifungal agent. It derives from an umbelliferone.
SMILES: CC1=NC[C@@H]([C@H](N1)C(=O)O)O
The molecule is a carboxamidine heterocycle which is obtained by formal condensation of 4-amino-L-allothreonine with acetic acid. It is a carboxamidine, a secondary alcohol, a member of 1,4,5,6-tetrahydropyrimidines and a monocarboxylic acid. It is a conjugate acid of a 5-hydroxyectoinate. It is a tautomer of a 5-hydroxyectoine zwitterion.
SMILES: C1=CC=C2C(=C1)C=CC(O2)(C(=O)O)O
The molecule is a chromenemonocarboxylic acid that consists of chromene bearing carboxy and hydroxy substituents at the 2-position. It is a chromenol and a chromenemonocarboxylic acid. It is a conjugate acid of a 2-hydroxychromene-2-carboxylate.
SMILES: CC(=O)NC1=CC(=CC=C1)O
The molecule is a derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug. It has a role as a non-narcotic analgesic. It is a member of acetamides and a member of phenols.
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
The molecule is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-).
SMILES: CN(C)C1CSSSC1.Cl
The molecule is a hydrochloride salt resulting from the formal reaction of equimolar amounts of thiocyclam and hydrogen chloride. A nicotinic acetylcholine receptor agonist used as a broad-spectrum insecticide. Not approved for use within the European Union. It has a role as an agrochemical, an insecticide and a nicotinic acetylcholine receptor agonist. It contains a thiocyclam(1+).
SMILES: COC1=C2C(=C(C=C1)O)OC3=C4[C@@H]5CCO[C@@H]5OC4=CC(=C3C2=O)OC
The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCC(C(=O)O)O
The molecule is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of nervonic acid. It is a very long-chain fatty acid anion, a 2-hydroxy fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (15Z)-tetracosenoic acid.
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)O
The molecule is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate.
SMILES: CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C
The molecule is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. It contains an amoxicilloyl group. It derives from an amoxicillin.