mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=NC2=NC=NC(=C2N1)C(=O)NCC(=O)O</smiles> is a purine derivative that consists of glycine having a purin-6-oyl group attached to the amino function via an amide bond. It is a member of purines, a monocarboxylic acid amide and a N-acylglycine. It derives from a glycine.
The molecule <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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)OC[C@@H]5[C@@H]([C@@H]([C@H]([C@H](O5)O)NC(=O)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O</smiles> is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is a beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc and a glucosamine oligosaccharide.
The molecule <smiles>OC(=O)C(CC(O)=O)C</smiles> is A dicarboxylic acid that is butanedioic acid substituted at position 2 by a methyl group. It is a conjugate acid of methylsuccinate. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C([C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC1=C(C(=O)NC(=O)N1)N</smiles> is 5-O-Phosphono-D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 5,6-diaminopyrimidine-2,4(1H,3H)-dione. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a ribitol phosphate, an alditol 5-phosphate and an aminouracil. It is a conjugate acid of a 5-amino-6-(5-phosphoribitylamino)uracil(2-).
The molecule <smiles>C1[C@H](OC2=C(C1=O)C=C(C=C2O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O</smiles> is a flavanone glycoside that is 6,8,4'-trihydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a dihydroxyflavanone, a beta-D-glucoside, a cinnamate ester and a flavanone glycoside. It derives from a trans-4-coumaric acid.
The molecule <smiles>CCN(CC)CCOC(=O)C1=CC=C(C=C1)N</smiles> is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It derives from a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)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)O)CO)O)O</smiles> is an amino decasaccharide consisting of a tetrasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, all linked sequentially (1->4), to the beta-D-mannose residue of which are also linked N-acetyl-beta-D-glucosaminyl-(1->6)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl and N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl units via (1->6) and (1->3) linkages respectively. It is a glucosamine oligosaccharide and an amino decasaccharide.
The molecule <smiles>C[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-alanyl ester obtained by formal condensation of the carboxy group of L-alanine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is a L-alanyl ester, an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=C(C=C4)I)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 4-iodobenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. Its functional parent is 4-iodobenzoate. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 16:0. It is a tautomer of a 2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CS(=O)(=O)O.C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (S)-tetrindole and methanesulfonic acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole mesylate.
The molecule <smiles>C1=CC(=C(C=C1CCO[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)O)O)O)O</smiles> is a disaccharide derivative that consists of hydroxytyrosol in which the alcoholic hydroxy group is glycosylated with a 3-O-beta-D-glucopyranosyl-D-glucopyranosyl residue. Isolated from Picrorhiza scrophulariiflora, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of catechols and a disaccharide derivative. It derives from a hydroxytyrosol.
The molecule <smiles>C[C@H](CC1=CC=CC=C1)[NH+](C)CC#C.[Cl-]</smiles> is a hydrochloride and a terminal acetylenic compound. It has a role as an antiparkinson drug, a dopaminergic agent and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It contains a (-)-selegiline(1+).
The molecule <smiles>C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)O</smiles> is a perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic acid in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxicity and health risk is still largely unknown. It is a monocarboxylic acid, a perfluorinated compound and an ether.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)C(=O)O)O</smiles> is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. It derives from a galactaric acid. It is a conjugate acid of a 2-(E)-O-feruloyl-D-galactarate(2-).
The molecule <smiles>CC(C)CCCCCCCCCCCC(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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyisoheptadecanoyl-CoA. It is a long-chain fatty acyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyisoheptadecanoyl-CoA.
The molecule <smiles>C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42</smiles> is a dibenzothiazepine, a N-alkylpiperazine and a N-arylpiperazine. It has a role as a serotonergic antagonist, a dopaminergic antagonist, a histamine antagonist, an adrenergic antagonist and a second generation antipsychotic.
The molecule <smiles>CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 5-hydroxyoctadecanoic acid. It is a conjugate acid of a 5-[(9Z)-hexadecenoyloxy]octadecanoate.
The molecule <smiles>C12C(=NC(=O)N1)NC(=O)NC2=O</smiles> is a uric acid. It is a tautomer of a 9H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one and a 7,9-dihydro-1H-purine-2,6,8(3H)-trione.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])CC)O)[H])(CC[C@@]4([C@@H](CCC(O)=O)C)[H])[H])C)[H])C</smiles> is A dihydroxy-5beta-cholanic acid that is chenodeoxycholic acid carrying an additional ethyl substituent at the 6alpha-position. A semi-synthetic bile acid which acts as a farnesoid X receptor agonist and is used for treatment of primary biliary cholangitis. It has the role of farnesoid X receptor agonist. It has the role of hepatoprotective agent. Its functional parent is chenodeoxycholic acid.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as dihydroxy-5beta-cholanic acid.
The molecule <smiles>C(CCCCC(=O)O)CCOC(C=1C=CC=CC1C(=O)O)=O</smiles> is A phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. Its functional parent is 8-hydroxyoctanoic acid. It is also related to or classified as phthalic acid monoester.
The molecule <smiles>NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1</smiles> is 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide. It has the role of protein kinase inhibitor. It is also related to or classified as benzamides, aminopyrimidine.
The molecule <smiles>C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5</smiles> is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist.
The molecule <smiles>C=12C(=CC3=CC(O)=C(C(=C3C1O)[O-])C(N)=O)C(=C4C=CC=C(C4=C2O)O)C</smiles> is A phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O</smiles> is a tetrahydrofolyl glutamate consisting of a tetrahydrofolyl group linked via an amide bond to a poly(gamma-glutamyl chain) It has a role as a mouse metabolite. It is a conjugate acid of a tetrahydrofolyl-poly(glutamate) macromolecule.
The molecule <smiles>CC(=O)CC(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</smiles> is an oxo- and hydroxy fatty acyl-CoA whose S-acyl component is derived from 3-hydroxy-5-oxohexanoic acid. It has a role as a mouse metabolite. It is a hydroxy fatty acyl-CoA and an oxo-fatty acyl-CoA. It derives from a hexanoyl-CoA and a 3-hydroxy-5-oxohexanoic acid.
The molecule <smiles>C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]</smiles> is a quaternary ammonium salt composed of 3-{[cyclopentyl(hydroxy)phenylacetyl]oxy}-1,1-dimethylpyrrolidin-1-ium and bromide ions in a 1:1 ratio. It is a quaternary ammonium salt and an organic bromide salt.
The molecule <smiles>CCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](C)C)C=C3OC4=C2C=CC(=C4)N(C)C.[O-]Cl(=O)(=O)=O</smiles> is an organic perchlorate salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has a role as a fluorochrome and a reagent. It is a xanthene dye and an organic perchlorate salt. It contains a tetramethylrhodamine ethyl ester(1+).
The molecule <smiles>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](CCC3=C)O)/[C@@H]1CC[C@@H]2[C@](C)(CCCC(C)(C)O)O</smiles> is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 25. It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
The molecule <smiles>C(C=O)C(C(CO)O)O</smiles> is a hydroxyaldehyde that is pentanal carrying three hydroxy substituents at positions 3, 4 and 5. It is a deoxypentose, a hydroxyaldehyde and a triol. It derives from a hydride of a pentanal.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H]([C@H]([C@@]5(C)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has a role as a metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and a tetrol. It derives from a hydride of an ursane.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3C(=C([C@H]4[C@@H](O3)NC5=C(N4)C(=O)NC(=N5)N)[S-])[S-])O)O.[O-][Mo]=O.[Se-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of Mo(VI)-oxido Se-molybdopterin cytosine dinucleotide(2-). It is an organophosphate oxoanion and a Mo-molybdopterin cofactor.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O</smiles> is a disaccharide that is D-glucopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-D-xylopyranosyl group. It is a glycoside and a glycosylglucose. It derives from an alpha-D-xylose and a D-glucopyranose.
The molecule <smiles>CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)O</smiles> is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 8 and a 1-hydroxyethyl group at position 2. Isolated from Tabebuia impetiginosa and Kigelia pinnata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2ccccc2c1O</smiles> is an acyl-CoA(4-) that is the tetraanion of 1,4-dihydroxy-2-naphthoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is an organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione. Its functional parent is coenzyme A. It is a conjugate acid of CoA-glutathione(5-).  It is also related to or classified as organic disulfide . It is also related to or classified as glutathione derivative.
The molecule <smiles>C(CCC(O)(O)O)C/C=C\\C[C@H](CC/C=C/C=C\\[C@H](CCCC(=O)[O-])O)O</smiles> is a leukotriene anion that is the conjugate base of 10,11-dihydro-20,20,20-trihydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 10,11-dihydro-20,20,20-trihydroxyleukotriene B4.
The molecule <smiles>CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O</smiles> is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid, an acetate ester, a mineralocorticoid, a 20-oxo steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a fludrocortisone.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is an icosadienoate obtained by deprotonation of the carboxy group of (8Z,11Z)-icosadienoic acid; major species at pH 7.3. It is a conjugate base of an (8Z,11Z)-icosadienoic acid.
The molecule <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](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O</smiles> is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C/3\\C(=O)[C@@H](N(C3=O)C)CO)/[O-])C</smiles> is an organic anion resulting from the deprotonation of the enol moiety of equisetin. Major species at pH 7.3. It has a role as a quorum sensing inhibitor. It is a conjugate base of an equisetin.
The molecule <smiles>CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a C4-acylcarnitine that is the O-butanoyl derivative of carnitine. It has a role as a human metabolite. It is a C4-acylcarnitine and a butyrate ester. It derives from a butyric acid.
The molecule <smiles>Oc1cc2Oc3cc(O)c(Cl)cc3C3(OC(=O)c4c(Cl)cc(C(=O)ON5C(=O)CCC5=O)c(Cl)c34)c2cc1Cl</smiles> is A fluorescein compound having chlorine substituents in the 2'-, 4-, 7- and 7'-positions and a succinimidyloxycarbonyl substituent at the 6-position. It has the role of fluorochrome. Its functional parent is fluorescein (lactone form). It is also related to or classified as xanthenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-).
The molecule <smiles>C[C@H]1C(=O)N2[C@@H]3N1C(=O)[C@@H](C[C@@]3(C4=CC=CC=C42)O)N5C=NC6=CC=CC=C6C5=O</smiles> is an organic heterotetracyclic compound that consists of 4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione substituted by a hydroxy group at position 5, a methyl group at position 2 and a 4-oxoquinazolin-3(4H)-yl group at position 4 (the 2S,4R,5aS,9cS stereoisomer). It is a cytotoxic alkaloid isolated from the endophytic fungus Chaetomium. It has a role as a metabolite. It is an organic heterotetracyclic compound, a member of quinazolines, a lactam and an indole alkaloid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=O)N2)O</smiles> is a heteroaryl hydroxy compound that is 2-quinolone substituted at position 4 by a hydroxy group. It is a quinolone and a heteroaryl hydroxy compound.
The molecule <smiles>CC1=CC=CN2C1=[N+](C(=C(C2=O)C3=CC(=CC(=C3)Cl)Cl)[O-])CC4=CN=C(S4)Cl</smiles> is a pyridopyrimidine that is 9-methyl-2,4-dioxo-2H-pyrido[1,2-a]pyrimidine substituted at positions 1 and 3 by (2-chloro-1,3-thiazol-5-yl)methyl and 3,5-dichlorophenyl. A mesionic insecticide used for control of rice hoppers. It has a role as an agrochemical. It is an iminium betaine, an organochlorine insecticide, a dichlorobenzene, a member of 1,3-thiazoles and a pyridopyrimidine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC=C4F)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of 2-fluorobenzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. Its functional parent is 2-fluorobenzoate. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)([O-])[O-])O)O)O)O)O</smiles> is dianion of D-glycero-D-manno-heptose 1-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a D-glycero-D-manno-heptose 1-phosphate.
The molecule <smiles>CCCCCCC[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</smiles> is an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxydecanoyl-CoA(4-) and a (S)-3-hydroxyacyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxydecanoyl-CoA.
The molecule <smiles>CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)Cl)C(=O)NC(C)(C)C#N</smiles> is a dicarboxylic acid diamide obtained by formal condensation of the two carboxy groups of 2-chlorophthalic acid with the amino groups of 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylaniline and 2-amino-2-methylpropanenitrile. It has a role as an insecticide and an agrochemical. It is a dicarboxylic acid diamide, an aromatic amide, an organofluorine compound, a member of monochlorobenzenes and a nitrile. It derives from a phthalic acid.
The molecule <smiles>[H][C@]12OP(O)(=O)O[C@@]1([H])[C@@H](O[C@@H]2COP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A 2',3'-cyclic purine nucleotide that is AMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as 2',3'-cyclic purine nucleotide, adenosine bisphosphate, adenyl ribonucleotide.
The molecule <smiles>CC1CC2C(CC3(C1C4C(C3O)O4)C)C(=C)C(=O)O2</smiles> is an azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has a role as a plant metabolite. It is a sesquiterpene lactone and an azulenofuran.
The molecule <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)CCC4=CC(=CC=C4)O)O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-(m-hydroxyphenyl)propanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-(m-hydroxyphenyl)propanoyl-CoA.
The molecule <smiles>CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@](C)(C/C=C/C(C)(C)OO)O)C</smiles> is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, an acetate ester, a tertiary alcohol and a hydroperoxide.
The molecule <smiles>C1=CC=C(C=C1)C[NH2+]CCNCC2=CC=CC=C2</smiles> is an ammonium ion derivative. It is a conjugate base of a benzathine(2+). It is a conjugate acid of a benzathine.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-galactose phosphate that consists of D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has a role as a human metabolite and a fundamental metabolite. It derives from an aldehydo-D-galactose and a D-galactose.