jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C
The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3, a hydroxy group at position 7 and a methoxy group at position 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a pentacyclic triterpenoid, an ether, a secondary alcohol and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
SMILES: C/C(=C/CNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO
The molecule is a nucleoside analogue in which adenosine has been modified by substitution at C-2 by a methylthio (methylsulfanyl) group and at the 6-amino nitrogen by a cis-4-hydroxy-Delta(2)-isopentenyl group. It derives from an adenosine.
SMILES: CC1=CC=C(C=C1)S(=O)(=O)CC2(CC3=CC=CC=C3C2=O)Br
The molecule is a member of the class of indanones that is 1-indanone substituted at position 2 by bromo and [(4-methylphenyl)sulfonyl]methyl groups. It is a member of indanones, an alpha-bromoketone and a sulfone.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]
The molecule is an unsaturated fatty acid anion that is the conjugate base of all-cis-8,11,14,17-icosatetraenoic acid, obtained by deprotonation of the carboxy group. It is a straight-chain fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an all-cis-8,11,14,17-icosatetraenoic acid.
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
The molecule is an organoammonium salt obtained by reaction of fosaprepitant with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. A substance P/neurokinin 1 (NK1) receptor antagonist. Aprepitant is a selective high-affinity antagonist of human substance P/neurokinin 1 (NK1) receptors. Aprepitant has little or no affinity for serotonin (5-HT3), dopamine, and corticosteroid receptors, the targets of existing therapies for chemotherapy-induced nausea and vomiting and postoperative nausea and vomiting It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It contains a fosaprepitant(2-).
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCC(=O)O)O)O)O
The molecule is a prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has a role as a metabolite. It is a prostanoid, a 4-oxo monocarboxylic acid and a secondary alcohol. It derives from a prostaglandin F1alpha.
SMILES: C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
The molecule is a tetrazocane that is 1,3,5,7-tetrazocane in which the hydrogen atom attached to each of the nitrogens is replaced by a nitro group. It has a role as an explosive. It is a tetrazocane and a N-nitro compound.
SMILES: C(CCC(O)(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)O)O)O
The molecule is a leukotriene that is 10,11-dihydroleukotriene B4 in which the three methyl hydrogens at position 20 have been replaced by hydroxy groups. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4. It is a conjugate acid of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-).
SMILES: CC[C@H]1C[NH+]2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CC[NH2+]4)OC)OC)OC)OC
The molecule is an ammonium ion derivative obtained from protonation of the nitrogens of emetine. It is the major species at pH 7.3. It is a conjugate acid of an emetine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O
The molecule is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine.
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]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)OS(=O)(=O)O)O)O
The molecule is a heparan sulfate having an 3-O-sulfo-alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a heparan alpha-D-glucosaminide and a member of heparan sulfates. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide 3-sulfate polyanion.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)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
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z)-3-oxotetracosenoic acid. It is a 3-oxo-fatty acyl-CoA, a very long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (15Z)-3-oxotetracosenoyl-CoA(4-).
SMILES: C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C
The molecule is the 5alpha,9alpha,10beta-diastereomer of copalyl diphosphate. It is a conjugate acid of a 5alpha,9alpha,10beta-labda-8(20),13-dien-15-yl diphosphate(3-). It is an enantiomer of a 5beta,9alpha,10alpha-labda-8(20),13-dien-15-yl diphosphate.
SMILES: C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of anticapsin; major species at pH 7.3. It has a role as an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor, an antimicrobial agent, a bacterial metabolite and an antimetabolite. It is a tautomer of an anticapsin.
SMILES: CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)C/C=C(\\C)/CCC=C(C)C
The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2, a methyl group at position 3, and hydroxy groups at positions 5 and 7. It is isolated from the culture broth of Streptomyces sp.TC-0363 and exhibits inhibitory activity against the enzyme protein tyrosine phosphatase. It has a role as a metabolite, an antimicrobial agent and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
SMILES: CC1=NC=C(C(=C1O)CO)C=O
The molecule is a pyridinecarbaldehyde that is pyridine-5-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 4 respectively. It has a role as a metabolite. It is a hydroxymethylpyridine, a monohydroxypyridine, a member of methylpyridines and a pyridinecarbaldehyde.
SMILES: C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C(=O)NCC(=O)N)[C@@H](C(=O)[O-])[NH3+]
The molecule is dizwitterionic form of glutathione amide disulfide having both carboxy groups in anionic form and both amino groups protonated; major species at pH 7.3. It is an amino acid zwitterion and an organic disulfide. It is a tautomer of a glutathione amide disulfide.
SMILES: CCNCC(=O)NC1=C(C=CC=C1C)C
The molecule is amino acid amide formed from 2,6-dimethylaniline and N-ethylglycine components; an active metabolite of lidocaine, formed by oxidative deethylation. Used as an indicator of hepatic function. It has a role as a drug metabolite.
SMILES: CCCCCCCC/C=C\\CCC[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 phosphate and diphosphate OH groups of (3S,7Z)-3-hydroxyhexadecenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S,7Z)-3-hydroxyhexadecenoyl-CoA.
SMILES: C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is a member of the class of uridines that is uridine in which the hydrogen at position 5 of the uracil ring is substituted by a hydroxy group. It is a member of uridines and an organic hydroxy compound.
SMILES: CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2
The molecule is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant.
SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N
The molecule is a dipeptide formed from L-valine and L-histidine residues. It has a role as a metabolite. It derives from a L-valine and a L-histidine.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCC(=O)N)N
The molecule is a tetrapeptide composed of L-glutamine, two L-leucine units and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-leucine and a L-proline.
SMILES: C([C@@H]([C@@H](C=O)O)O)C(=O)C(=O)[O-]
The molecule is a hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid. The major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a dioxo monocarboxylic acid anion. It is a conjugate base of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoic acid.
SMILES: C(CC(=O)N)[C@H](C(=O)[O-])N
The molecule is an optically active form of glutaminate having D-configuration. It is a conjugate base of a D-glutamine. It is an enantiomer of a L-glutaminate.
SMILES: [O-]P(=O)([O-])[O-]
The molecule is a phosphate ion that is the conjugate base of hydrogenphosphate. It is a phosphate ion and a trivalent inorganic anion. It is a conjugate base of a hydrogenphosphate.
SMILES: [B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)O)C)C)(F)F
The molecule is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC3=CC=CC=C3C=C2)O)O)O
The molecule is an alpha-L-fucoside that is alpha-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 2-naphthyl group. It has a role as a chromogenic compound. It is an alpha-L-fucoside and a member of naphthalenes. It derives from a 2-naphthol.
SMILES: SSS[S-]
The molecule is a sulfur hydride. It is a conjugate base of a tetrasulfane. It is a conjugate acid of a tetrasulfide(2-).
SMILES: CC(=O)NC1=CC(=C(C=C1)C(=O)O)[O-]
The molecule is an amidobenzoate that is the conjugate base of 4-acetamidosalicylic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is an amidobenzoate and a monohydroxybenzoate. It derives from a 4-acetamidosalicylic acid.
SMILES: C=[N+]=[N-]
The molecule is the simplest diazo compound, in which a diazo group is attached to a methylene group. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent and a poison.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as (11Z)-icosenoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 56:3 and a triacyl-sn-glycerol.
SMILES: COC1=C(C=CC(=C1)O)N=NC(=O)CC2=CC=CC=C2
The molecule is a quinone imine that is 1,4-benzoquinone imine substituted by a methoxy group at position 3 and a (phenylacetyl)nitrilo group attached to the nitrogen atom. Isolated from the fermentation broth of Penicillium minioluteum, it exhibits neurotrophic effect of NGF. It has a role as a nerve growth factor stimulator and a Penicillium metabolite. It is a hydrazone, a carbohydrazide and a quinone imine. It derives from a 1,4-benzoquinone imine.
SMILES: CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1)O)O)O)O
The molecule is a member of the class of anthracenones that is 3,4-dihydroanthracen-1(2H)-one which carries a methyl group at position 3 and hydroxy groups at positions 3, 6, 8, and 9, respectively. It has a role as an Aspergillus metabolite. It is a member of phenols, an anthracenone, a tertiary alcohol, a beta-hydroxy ketone and a polyketide.
SMILES: CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C
The molecule is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is an enoate ester, an O-acyl carbohydrate and a glucoside. It derives from a 2-trans-abscisic acid and a D-glucopyranose.
SMILES: C/C=C/1\\CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
The molecule is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a hydroxy substituent at position 12, two oxo substituents at positions 11 and 16 and an N-oxido substituent. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary alcohol and a tertiary amine oxide. It derives from a spartioidine.
SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O
The molecule is a member of the class of triazoles that is 2,2-dimethylpentane that is substituted at positions 2, 3, and 5 by hydroxy, 1,2,4-triazol-1-yl, and p-chlorophenyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes and a secondary alcohol.
SMILES: C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C
The molecule is a macrocyclic organosiloxane composed from seven units of dimethylsiloxane. It has a role as a marine xenobiotic metabolite. It is an organosiloxane and a macrocycle.
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)OCCCN)CO[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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O)CO)O)O
The molecule is a branched amino hexasaccharide consisting of a D-glucosyl residue beta-linked to a 3-aminopropyl group and which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). Its conjugation to the carrier protein CRM197 elicits an immune response to type III Group B Streptococcus (GBSIII) indicating that it may suffice as a synthetic vaccine antigen. It is an amino hexasaccharide and a glycoside. It derives from a beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)]-beta-D-GlcpNAc.
SMILES: C[C@H](C[NH3+])O
The molecule is an ammonium ion obtained by protonation of the amino group of (2R)-1-aminopropan-2-ol. It is a conjugate acid of a (2R)-1-aminopropan-2-ol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\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 a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z,17Z)-icosatrienoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z)-icosatrienoyl-CoA.
SMILES: CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])OO
The molecule is a hydroperoxy fatty acid anion that is the conjugate base of 12(R)-HPETE, obtained by deprotonation of the carboxy group. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HPETE.
SMILES: C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)N
The molecule is a tripeptide composed of two L-glutamic acid and one glycine residues joined in sequence. It has a role as a metabolite. It derives from a L-glutamic acid and a glycine.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O
The molecule is a heparin decasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin decasaccharide, an oligosaccharide sulfate and an amino decasaccharide.
SMILES: C1=CC=C(C=C1)N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O
The molecule is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole.
SMILES: C1=CC=C(C=C1)N2C3=CC=CC=C3N=C4C2=CC(=NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)C6=C4C=CC(=C6)S(=O)(=O)O
The molecule is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 2,4-disulfophenyl group. The disodium salt is the biological stain 'azocarmine B'. It is an arenesulfonic acid, an imine and an organic heterotetracyclic compound. It is a conjugate acid of an azocarmine B(2-).
SMILES: COC1=C(C(=O)C2=C(C1=O)C=CC(=O)O2)O
The molecule is a member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. It is a member of p-quinones and an organic heterobicyclic compound. It derives from a sideretin (reduced form).
SMILES: C([C@H]([C@@H](C(=O)O)N)O)O
The molecule is a hydroxy-amino acid consisting of L-threonine having a hydroxy substituent at the 4-position. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and a hydroxy-amino acid. It is a tautomer of a 4-hydroxy-L-threonine zwitterion.
SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of elaidic acid; shown to exert detrimental effects on mitochondrial lipid composition and function. It is a conjugate base of an elaidic acid.
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](CO)O
The molecule is a 3-acyl-sn-glycerol that is the R-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-monolauroylglycerol, a 3-acyl-sn-glycerol and a dodecanoate ester. It is an enantiomer of a 1-lauroyl-sn-glycerol.
SMILES: CSCC[C@@H](C(=O)[O-])N
The molecule is the L-enantiomer of methioninate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a L-methionine. It is an enantiomer of a D-methioninate.
SMILES: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C
The molecule is an organic cation that consists of 4,4'-bipyridine bearing two N-methyl substituents loctated at the 1- and 1'-positions. It has a role as a herbicide. It derives from a hydride of a 4,4'-bipyridine.
SMILES: C(/C=C\\C=C(\\C(=O)O)/O)C(=O)O
The molecule is a dicarboxylic acid that is 2-hydroxyhepta-2,4-diene in which the two terminal methyl groups are replaced by carboxy groups (the 2Z,4Z-geoisomer). It is an enol and a polyunsaturated dicarboxylic acid. It is a conjugate acid of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate. It is a tautomer of a (4Z)-2-oxohept-4-enedioic acid.
SMILES: C(=O)(C(=O)[O-])N
The molecule is a monocarboxylic acid anion arising from deprotonation of the carboxy group of oxamic acid. It is a conjugate base of an oxamic acid.
SMILES: CCC1=CC=CC(=C1N2C(COCC2=O)C)C
The molecule is a member of the class of morpholines that is morpholin-3-one substituted by a 2-ethyl-6-methylphenyl group at position 4 and a methyl group at position 5. It is a metabolite of metolachlor. It has a role as a marine xenobiotic metabolite. It is a member of morpholines and a delta-lactam.
SMILES: C(=O)OP(=O)(O)[O-]
The molecule is an acyl monophosphate(1-). It is a conjugate base of a formyl dihydrogen phosphate. It is a conjugate acid of a formyl phosphate(2-).
SMILES: C1=CC=C(C(=C1)N)O
The molecule is the aminophenol which has the single amino substituent located ortho to the phenolic -OH group. It has a role as a bacterial metabolite.
SMILES: C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-]
The molecule is the anionic form of a fluorescent dye derived from a polyhalogenated fluorescin. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid anion. It derives from a fluorescin. It is a conjugate base of a rose bengal free acid.
SMILES: CC1=C(C=NN(C1=O)C2=CC(=C(C=C2F)Cl)OCC(=O)O)C(F)(F)F
The molecule is a ring assembly that is phenoxyacetic acid in which the phenyl group has been substituted at position 2 by chlorine, position 4 by fluorine, and position 5 by a 5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1(6H)-yl group. Its esters, particularly the ethyl ester (flufenpyr-ethyl), are used as contact herbicides for the control of broad-leaved weeds. It has a role as a herbicide and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a monocarboxylic acid, an aromatic ether, a pyridazinone, a member of monofluorobenzenes and a member of monochlorobenzenes.
SMILES: CN(C)C(=O)[C@H]1CC2(CCC1CC2)NC(=O)OCC3=CC=C(C=C3)C(=O)O
The molecule is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide.
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]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO[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)OS(=O)(=O)O)O)O)NC(=O)C)O)CO)O)O)O)O)O
The molecule is an amino pentasaccharide consisting of alpha-L-fucoopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidogalactopyranose moiety has been glycosylated by a 2-acetamido-2-deoxy-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino pentasaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc and a beta-D-Galp-(1->3)-[beta-D-Galp3S-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.
SMILES: CC1(CCC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
The molecule is a prenylated member of the class of pterocarpans and an organic heteropentacyclic compound that is 2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol in which both of the hydrogens at position 3 have been replaced by methyl groups (the R,R stereoisomer). It is found in found in the seeds of Phaseolus vulgaris (French bean) and in the stems of Erythrina subumbrans. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, a member of pterocarpans and a member of phenols.
SMILES: C1=CC=C2C=C(C=CC2=C1)O
The molecule is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite and a mouse metabolite.