jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate.
SMILES: CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
The molecule is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent. It derives from a GDP. It is a conjugate acid of a 7-methylguanosine 5'-diphosphate.
SMILES: CC(=O)CC(C(=O)C)O
The molecule is a diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diketone, a secondary alpha-hydroxy ketone and a beta-hydroxy ketone.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-20-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-20-hydroxyicos-2-enoic acid. It is a conjugate acid of an oscr#35(1-).
SMILES: CC(=O)CC(CC(=O)[O-])O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5-oxohexanoic acid obtained by deprotonation of the carboxy group. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxy-5-oxohexanoic acid.
SMILES: CCCCC[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCCC(=O)[O-])OO)OO
The molecule is an icosanoid anion that is the conjugate base of 8(S),15(S)-DiHPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a bis(hydroperoxy)icosatetraenoate. It derives from an arachidonate. It is a conjugate base of an 8(S),15(S)-DiHPETE.
SMILES: CC1=C(C(=NC=C1CO)C)O
The molecule is a pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has a role as a metabolite. It is a hydroxymethylpyridine, a member of methylpyridines and a monohydroxypyridine.
SMILES: COCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O
The molecule is a member of the class of cinnolines that is 1-(p-chlorophenyl)cinnolin-4-one which is substituted at positions 3 and 5 by carboxy and 2-methoxyethoxy groups, respectively. It is a chemical hybridisation agent, used for the sterilisation of wheat. It has a role as a chemical hybridisation agent. It is a member of cinnolines, a monocarboxylic acid, a member of monochlorobenzenes and an aromatic ether.
SMILES: C1=CC=C(C=C1)N=C(N)N=C(N)N
The molecule is a member of the class of biguanides that is biguanide in which one of the terminal nitrogen atoms is substituted by a phenyl group. It has a role as a central nervous system drug. It derives from a biguanide.
SMILES: CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)([O-])[O-])F
The molecule is major microspecies at pH 7.3 It derives from a coumarin. It is a conjugate base of a 6,8-difluoro-4-methylumbelliferyl phosphate.
SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)C
The molecule is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has a role as a herbicide and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN)O
The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
The molecule is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC(=CC=C1CC(=O)O)O
The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate.
SMILES: C[C@H]1[C@@H]([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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
The molecule is a glycosyloxyflavone that is myricetin in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucosyl-(1->2)-alpha-L-rhamnoside. It derives from a myricetin. It is a conjugate acid of a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-).
SMILES: C1=CC(=CC=C1C/C=[N+](/O)\\[O-])O
The molecule is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of p-(2-nitroethyl)phenol. It is an aci-nitro compound and a member of phenols.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O
The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyanosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
SMILES: CC(C)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucoputranjivin(1-).
SMILES: C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
The molecule is a dibenzodoazepine substituted with chloro and piperazino groups which is a major metabolite of clozapine; a potent and selective 5-HT2C serotonin receptor antagonist. It has a role as a metabolite, a delta-opioid receptor agonist and a serotonergic antagonist. It is a dibenzodiazepine, a member of piperazines and an organochlorine compound.
SMILES: C/C=C\\1/C=C(/[C@@H]2[C@H]([C@@H](C3=C(O2)C(=CC(=C3)O)NC(=O)C(C1=O)C)O[C@H]4CC[C@H]([C@H](O4)C)O)C)\\C
The molecule is an eleven-membered macrocyclic lactam that consists of (2S,3E,5Z,14S,15R)-5-ethylidene-11,14-dihydroxy-3,7,15-trimethyl-2,5-dihydro-2,13-ethano-1,9-benzoxazacycloundecine-6,8-dione in which the 14-hydroxy group is substituted by a (2R,5R,6R)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl moiety. It is a radical scavenger isolated from Streptomyces. It has a role as a metabolite and a radical scavenger. It is a member of phenols, a glycoside, a lactam, a macrocycle and a monosaccharide derivative.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol that has myristoyl and oleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol, a 1-myristoyl-2-oleoylglycerol and a tetradecanoate ester. It is an enantiomer of a 2-oleoyl-3-myristoyl-sn-glycerol.
SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O
The molecule is a trihydroxyflavone that is isoscoparin glycosylated at position 2'' on the glucosyl ring by an alpha-L-arabinopyranosyl residue. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound and a disaccharide derivative. It derives from an isoscoparin.
SMILES: CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C.Cl
The molecule is a medetomidine hydrochloride. It has a role as a sedative. It contains a dexmedetomidine. It is an enantiomer of a levomedetomidine hydrochloride.
SMILES: C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
The molecule is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyflavone, a cinnamate ester, a trihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol and a trans-4-coumaric acid.
SMILES: CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N
The molecule is a monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from an amoxicillin. It is a conjugate acid of an amoxicilloyl-butylamine(1-).
SMILES: CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O
The molecule is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin.
SMILES: C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O
The molecule is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 5 and 8 are replaced by hydroxy groups. It has a role as a plant metabolite, an antibacterial agent, an acaricide, an antineoplastic agent and an apoptosis inducer.
SMILES: CC1=CC(=O)C2=C(O1)C=C3C(=C2O)C(=O)C4=C(C(=C(C=C4C3=O)O)Cl)O
The molecule is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by a chloro group at position 8, hydroxy groups at positions 5, 7 and 9 and a methyl group at position 2. It is isolated from a fungal strain Phoma sp.BAUA2861 and acts as an inhibitor of the enzyme topoisomerase I. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antiviral agent, an antineoplastic agent and an antimicrobial agent. It is an organochlorine compound, a naphthochromene, a member of phenols and a member of p-quinones.
SMILES: CC(C)C1=C(C=C2C(=C1)[C@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O
The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpene lactone, an abietane diterpenoid and a tetracyclic diterpenoid.
SMILES: CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O
The molecule is a 14-HDoHE(1-) that is the conjugate base of (14S)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S)-HDoHE. It is an enantiomer of a (14R)-HDoHE(1-).
SMILES: CCC1=CC=C(C=C1)/C=C/2\\C(=O)NC(=S)S2
The molecule is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulates CDK inhibitors, p21 and p27 resulting in the inhibition of proliferation, induction of apoptosis and cell cycle arrest in G0/G1 phase. It has a role as an apoptosis inducer and an antineoplastic agent. It is a thiazolidinone and an olefinic compound.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate.
SMILES: CC(=CCC/C(=C/CSC[C@@H](C(=O)O)N)/C)C
The molecule is an S-hydrocarbyl-L-cysteine in which the hydrocarbyl component can be any polyprenyl group. It is a tautomer of a S-polyprenyl-L-cysteine zwitterion.
SMILES: C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
The molecule is a nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration It is a conjugate acid of an alpha-NAD(1-).
SMILES: C(CSSCC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
The molecule is a homocystine in which both chiral centres have L configuration. It derives from a L-homocysteine. It is a tautomer of a L,L-homocystine zwitterion.
SMILES: CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)CO
The molecule is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has a role as a HIV protease inhibitor. It is a cyclopentafuran, a carbamate ester and a sulfonamide.
SMILES: C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(C[C@H]([C@H](C3(C)C)O)O)C
The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has a role as a plant metabolite. It is a diterpenoid, a secondary alcohol and a diol. It derives from a hydride of an ent-cassa-12,15-diene.
SMILES: CCCCC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O
The molecule is a leukotriene that is the 6-trans-isomer of leukotriene B4. It is a leukotriene, a dihydroxy monocarboxylic acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 6-trans-leukotriene B4(1-).
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-acyllysophosphatidylethanolamine(1-) in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CO)N
The molecule is a dipeptide composed of L-serine and L-lysine joined by a peptide linkage. It is a constituent of bacterial cell wall peptidoglycan type A11.14 and A3alpha. It has a role as a bacterial metabolite. It derives from a L-serine and a L-lysine.
SMILES: C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)NC(=O)C)NC(=O)C)O
The molecule is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O
The molecule is a branched amino tetrasaccharide comprising a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine disaccharide, to the galactosyl residue of which are (1->3)- and (1->6)-linked two N-acetyl-beta-D-glucosamine residues. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCC(C)(C)SSC(C)(C)CCCCCCCCC
The molecule is an organic disulfide that results from the formal oxidative dimerisation of 2-methylundecane-2-thiol. It has a role as a human metabolite.
SMILES: CCCCCCCCCCCCCCCC(=O)[C@H](CO)N
The molecule is a 2-amino-1-hydroxyoctadecan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a 3-dehydrosphinganinium(1+).
SMILES: CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O
The molecule is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin, a hexoside and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#16, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#16.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid.
SMILES: CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)O)OC
The molecule is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It derives from a dauricine.
SMILES: C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O
The molecule is a tricarboxylic acid, an organic heterobicyclic compound and a member of orthoquinones. It is a conjugate acid of a 6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
SMILES: CN1CC2=C(C3=C1C4=CC5=C(C=C4C=C3)OCO5)C(=CC6=C2OCO6)O
The molecule is a benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It derives from a hydride of a sanguinarine.
SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F
The molecule is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
The molecule is an optically active form of 1,2-distearoylphosphatidylethanolamine having (S)-configuration. It is a conjugate base of a (S)-1,2-distearoylphosphatidylethanolaminium. It is an enantiomer of a (R)-1,2-distearoylphosphatidylethanolamine.
SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)[O-]
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ketorolac. The major species at pH 7.3. It is a monocarboxylic acid anion and an amino-acid anion. It is a conjugate base of a ketorolac.
SMILES: CCN(CC)CCNC(=O)C1=CC=C(C=C1)N=O
The molecule is a benzamide obtained via formal condensation of 4-nitrosobenzoic acid and 2-(diethylamino)ethylamine. It is a member of benzamides and a nitroso compound.
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)[O-])O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CC[C@@H]([C@@H](O7)C)O)O)[NH+](C)C)O
The molecule is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin N. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an aclacinomycin N(1+). It is a tautomer of an aclacinomycin N.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a human metabolite and a hypoglycemic agent. It is a conjugate base of an 11-PAHSA.
SMILES: CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C
The molecule is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.
SMILES: CN1/C(=C\\C=C\\C2=CC=[N+](C3=CC=CC=C23)CCC(=[N+](C)C)CCCC(=[N+](C)C)CC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C\\6/OC7=CC=CC=C7N6C)/OC8=CC=CC=C18
The molecule is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a benzoxazolium ion, a quinolinium ion, a cyanine dye and an iminium ion.
SMILES: C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
The molecule is an L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the gamma-carboxy group of L-glutamic acid. It has a role as a phytotoxin and a plant metabolite. It is a member of cyclopropanes, an olefinic compound and a 5-L-glutamyl amino acid. It derives from a (2S,4S)-hypoglycin A.
SMILES: CC1=C(C(=O)C(=C(C1=O)O)OC)C/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
The molecule is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
SMILES: C(CC[C@@](CC(=O)[O-])(C(=O)[O-])O)CC(=O)[O-]
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is a conjugate base of a (2R)-trihomocitric acid.
SMILES: CCCCCCCCCCCCCCC[C@H](CN)O
The molecule is a bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. It is an amino alcohol and a sphingoid. It derives from a sphinganine. It is a conjugate base of a 1-deoxymethylsphinganine(1+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/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,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O
The molecule is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite. It is a conjugate acid of a 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-).
SMILES: C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)COC)OC)NC(=O)C)OC)O
The molecule is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.