mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H]1O</smiles> is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3,4-di-O-sulfo-beta-D-galactosyl residue attached at position 4. It has the role of epitope. It is also related to or classified as amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-N-acetyl-D-galactosamine(2-) in which the anomeric centre of the galactosamine moiety has alpha-configuration; major species at pH 7.3. It is an UDP-N-acetyl-D-galactosamine(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine.
The molecule <smiles>C(C[C@H]1[C@@H]2C[C@H]([C@@H]1/C=C/[C@H](CCCCC)OO)OO2)CCCCC(O)=O</smiles> is A member of the class of prostaglandins G that is 9alpha,11alpha-epidioxy-13-trans-prostenoic acid carrying an additional hydroperoxy substituent at the 15S-position. It has the role of human metabolite. It is a conjugate acid of prostaglandin G1(1-). It is also related to or classified as hydroperoxy monounsaturated fatty acid . It is also related to or classified as prostaglandins G . It is also related to or classified as olefinic compound.
The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and methylglyoxal. It has a role as an antigen.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylfucose consisting of an alpha-D-glucopyranose residue and an L-fucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a L-fucopyranose and an alpha-D-glucose.
The molecule <smiles>CC(C)C(=C)C/C=C(\\C)/C=O</smiles> is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2E-stereoisomer).
The molecule <smiles>CC[C@H](C)[C@H](N(O)O)C(O)=O</smiles> is an N,N-dihydroxy amino acid that is derived from L-isoleucine. It is a conjugate acid of N,N-dihydroxy-L-isoleucinate. It is also related to or classified as N,N-dihydroxy-alpha-amino acid, L-isoleucine derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A linear amino trisaccharide that consists of a 6-sulfated N-acetyl-alpha-D-glucosamyl residue flanked by two beta-D-glucuronic acid units connected by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It has the role of mouse metabolite. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide, carbohydrate acid derivative.
The molecule <smiles>CC1=C2CCCC2=C(C=C1)OC[C@@H]([C@H](C)NC(C)C)O</smiles> is an indane substituted at position 7 by a methyl group and at position 4 by a 3-(isopropylamino)-2-hydroxybutoxy group (the 2R,3S-diastereomer). It has a role as a beta-adrenergic antagonist. It is a member of indanes, an aromatic ether, a secondary alcohol and a secondary amino compound.
The molecule <smiles>C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O</smiles> is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines. It has a role as a defoliant, a synthetic auxin and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a trichlorobenzene. It is a conjugate acid of a (2,4,5-trichlorophenoxy)acetate.
The molecule <smiles>[H]OI(=O)(=O)=O</smiles> is periodic acid. It is a conjugate acid of periodate. It is also related to or classified as iodine oxoacid.
The molecule <smiles>CCOC(=O)C(=O)C1=CC=CC=C1</smiles> is the ethyl ester of phenylglyoxylic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a phenylglyoxylic acid.
The molecule <smiles>CC[C@H](C)[C@H](NO)C([O-])=O</smiles> is A monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as hydroxylamines, N-hydroxy-alpha-amino-acid anion.
The molecule <smiles>OC(C([O-])=O)C(=O)CCC([O-])=O</smiles> is dicarboxylate anion of 2-hydroxy-3-oxoadipic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A linear trisaccharide derivative that consists of 2-sulfated beta-D-glucuronic acid, 6-sulfated N-acetyl-alpha-D-glucosamine and beta-D-glucuronic acid units connected in sequence by (1->4)-linkages. An intermediate glycan involved in the degradation of heparan sulfate. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide, carbohydrate acid derivative.
The molecule <smiles>[V](=O)(=O)[O-].[Na+].O.O</smiles> is A hydrate that is the dihydrate form of sodium metavanadate. It is also related to or classified as hydrate.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)Cl)C2=CNC=C2C#N</smiles> is a member of the class of pyrroles carrying cyano and 2,3-dichlorophenyl substituents at positions 3 and 4 respectively. A fungicide used mainly to control seed-borne pathogens in cereal crops. It has a role as an antifungal agrochemical. It is a member of pyrroles, a nitrile and a dichlorobenzene.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is trianion of thiamine(1+) diphosphate arising from deprotonation of the four OH groups of the triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a thiamine(1+) triphosphate.
The molecule <smiles>CC1=C(N=CN1)CSCCNC2=NC=C(C(=O)N2)CC3=CC4=C(C=C3)OCO4</smiles> is a 2-aminopyrimidin-4(1H)-one derivative bearing a 1,3-benzodioxol-5-ylmethyl group at the 5-position and with a 4-(5-methyl-(1H)imidazol-4-yl)-3-thiabutyl substituent attached to the 2-amino group. It is a specific histamine H2-receptor antagonist. It has a role as an anti-ulcer drug and a H2-receptor antagonist. It is a member of imidazoles, a pyrimidone and a member of benzodioxoles.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)[C@@]1([H])C[C@]2([H])[C@@]4(C)CC[C@H](O)[C@@]32C1N(CC)C4</smiles> is an organonitrogen heterocyclic compound that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methyl, and methoxy groups, respectively. It has the role of phytotoxin. It is also related to or classified as alkaloid . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, organonitrogen heterocyclic compound, tertiary amino compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(O)(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A carbohydrate acid derivative that consists of D-glucuronic acid having a 6-O-sulfo-N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It has the role of mouse metabolite. It is also related to or classified as amino disaccharide, oligosaccharide sulfate, carbohydrate acid derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C)CC(C)/C=C(\\C)/C(=O)O</smiles> is a branched chain fatty acid with methyl branching at C-2, -4 and -6, and with a double bond at C-2. It is a branched-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)O)O</smiles> is a linear amino tetrasaccharide comprising an alpha-N-glycoloylneuraminyl residue, an alpha-N-acetylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-diphosphate in which both of the phosphatidyl acyl groups are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-diphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate(3-).
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a member of the class of lipid As in which the anomeric phosphate group of lipid A is replaced by 2-aminoethyl diphosphate. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a lipid A 1-(2-aminoethyl diphosphate)(3-).
The molecule <smiles>CC[C@H](C)[C@H](NO)C(O)=O</smiles> is an N-hydroxyamino acid that is derived from L-isoleucine. It is a conjugate acid of N-hydroxy-L-isoleucinate. It is also related to or classified as N-hydroxy-alpha-amino-acid . It is also related to or classified as hydroxy-L-isoleucine, hydroxylamines.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C(O)=O</smiles> is A carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide, carbohydrate acid derivative.
The molecule <smiles>CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC=CC(=C3)C4=CC=CC=N4</smiles> is a member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines, a phenylpyridine, a secondary amino compound and a primary alcohol.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O</smiles> is the 4-O-feruloyl derivative of D-quinic acid. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid. It is a conjugate acid of a 4-O-feruloyl-D-quinate.
The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=CNC2=O)C3=CC=CC=C3</smiles> is an isoquinolinol that is 5-hydroxyisoquinolin-1(2H)-one which has been substituted at positions 4 and 8 by phenyl and methoxy groups, repectively. Isolated from the fermentation of an endophytic fungus Penicillium sp. R22 in Nerium indicum. It displayed weak antibacterial activity. It has a role as an antifungal agent and a fungal metabolite. It is an isoquinolinol and an aromatic ether.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 2-imino-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has a role as a bacterial metabolite. It is a conjugate base of a 2-imino-3-(indol-3-yl)propanoic acid and a 2-iminio-3-(indol-3-yl)propanoate.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)[O-]</smiles> is zwitterionic form of N-benzoyl-D-arginine resulting from transfer of a proton from the carboxy to the guanidino group; major species at pH 7.3. It is a tautomer of a N-benzoyl-D-arginine.
The molecule <smiles>[63Cu]</smiles> is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2.
The molecule <smiles>[H][C@]12NC3=C(N[C@@]1([H])C1=C(S[W]4(=O)(SC5=C(S4)[C@]4([H])NC6=C(N[C@]4([H])O[C@@H]5COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)N4C=NC5=C4N=C(N)NC5=O)N=C(N)NC6=O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC4=C1N=C(N)NC4=O)O2)C(=O)NC(N)=N3</smiles> is A W-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central oxo-tungsten group. It is a conjugate acid of oxotungsten-bis(molybdopterin guanine dinucleotide)(4-). It is also related to or classified as molybdopterin dinucleotide, W-molybdopterin cofactor.
The molecule <smiles>CN1C(=O)C(=C(C=N1)N)Cl</smiles> is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a methyl group at position 2. It is a metabolite of the herbicide chloridazone.jfuyklriltoil It has a role as a marine xenobiotic metabolite. It is a pyridazinone, a primary arylamine and an organochlorine compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]2CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H](N)C(O)=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C(O)=O)O[C@@H]1C(O)=O</smiles> is an O-glycosyl-L-serine having the linear heptasaccharide alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNAc-(1->4)-beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl as the glycosyl component. An intermediate glycan in the synthesis of heparan. It has the role of mouse metabolite. It is also related to or classified as O-glycosyl-L-serine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@H]([C@@H](CCCCCCCCCCCC/C=C/C(CCCCCCCC1C2=CC(=C(C=C2CCN1)O)O)OC)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)N</smiles> is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It derives from a beta-D-galactose.
The molecule <smiles>CCCCCCCCCCCCCC\C=C\OC[C@@H](O)CO</smiles> is A 1-n-hexadecen-1-yl analogue of an optically active 1-(alk-1-enyl)glycerol compound. Its functional parent is glycerol. It is also related to or classified as 1-(alk-1-enyl)-sn-glycerol .
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It derives from a flavone.
The molecule <smiles>C1C2C(O2)OC(O1)C3=CC=C(C=C3)O</smiles> is a cyclic acetal resulting from the formal condensation of the aldehydic group of p-hydroxybenzaldehyde with the hydroxy groups of 1,2-epoxypropane-1,3-diol. Isolated from Pestalotiopsis mangiferae, an endophytic fungus associated with the mango (Mangifera indica), it shows potent antibacterial and antifungal activity against E. coli, Bacillus subtilis, Klebsiella pneumoniae, Micrococcus luteus, Pseudomonas aeruginosa and Candida albicans. It has a role as an antifungal agent and a fungal metabolite. It is an oxabicycloalkane, a member of phenols, a cyclic acetal and an epoxide.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C1=C(S[Mo](O)(O)(O)S1)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a conjugate acid of Mo(V)-molybdopterin cytosine dinucleotide(2-).  It is also related to or classified as molybdopterin cytosine dinucleotide . It is also related to or classified as molybdenum coordination entity.
The molecule <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](O)C(C)(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</smiles> 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. Its functional parent is (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoic acid. It is a conjugate acid of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is dianion of decaprenol phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a decaprenol phosphate.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 18:2 ester. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a ring assembly composed of fisetinidol and gallocatechin units. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a catechin and a ring assembly. It derives from a fisetinidol and a gallocatechin.
The molecule <smiles>CC[NH2+][C@@H](C)CC1=CC(=CC=C1)C(F)(F)F.[Cl-]</smiles> is the hydrochloride salt of (S)-fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike the racemate it does not possess catecholamine agonist activity. It was formerly given by mouth in the treatment of obesity, but, like the racemate, was withdrawn wolrdwide following reports of valvular heart defects. It has a role as a serotonin uptake inhibitor, a serotonergic agonist and an appetite depressant. It contains a (S)-fenfluramine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA.
The molecule <smiles>Nc1nc2NCC(Nc2c(=O)[nH]1)C(O)=O</smiles> is A 5,6,7,8-tetrahydropterin having a carboxy group at the 6-position. It is also related to or classified as monocarboxylic acid, tetrahydropterin.
The molecule <smiles>Cl.CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12</smiles> is A hydrochloride salt obtained by reaction of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide with one equivalent of hydrochloric acid. E-3810 is a dual VEGFR and FGFR inhibitor. It has the role of antineoplastic agent. It has the role of fibroblast growth factor receptor antagonist. It has the role of vascular endothelial growth factor receptor antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)N2C(=S)N=C3N2C4=CC=CC=C4S3</smiles> is a triazolobenzothiazole that is [1,2,4]triazolo[5,1-b][1,3]benzothiazole substituted at positions 1 and 2 by 4-methylbenzoyl and thioxo groups respectively. It is a triazolobenzothiazole and a thiocarbonyl compound.
The molecule <smiles>C1=CC=C(C(=C1)CCO)O</smiles> is a phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has a role as a metabolite. It derives from a 2-phenylethanol.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O</smiles> is a lysophosphatidyl-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol. It is a conjugate base of a 1-(10Z)-heptadecenoyl-sn-glycero-3-phospho-1D-myo-inositol.
The molecule <smiles>C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.C1C(C1)C2=NC3=CC=CC=C3C(=C2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])C4=CC=C(C=C4)F.[Ca+2]</smiles> is the calcium salt of pitavastatin. Used for treatment of hypercholesterolemia (elevated levels of cholesterol in the blood) on patients unable to sufficiently lower their cholesterol levels by diet and exercise. It has a role as an antioxidant. It is a calcium salt and a statin (synthetic). It contains a pitavastatin(1-).
The molecule <smiles>C[C@](CO)([C@@H](COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 2-C-methyl-D-erythritol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 2-C-methyl-D-erythritol 4-(dihydrogen phosphate).
The molecule <smiles>C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(C)(C)O</smiles> is a hopanoid that is hopane substituted by a hydroxy group at position 22. It has a role as a plant metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tertiary alcohol.
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)\C=C\C[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-(trimethylammonio)but-2-enoic acid. Its functional parent is coenzyme A. Its functional parent is (E)-4-(trimethylammonio)but-2-enoic acid. It is a conjugate acid of (E)-4-(trimethylammonio)but-2-enoyl-CoA(3-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(C)=CCC\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\CC1=CC(=O)C(C)=C(C)C1=O</smiles> is A plastoquinone in which the number of isoprene units in the side chain is 9. It is also related to or classified as plastoquinone .
The molecule <smiles>NC(=NO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)N1CCc2ccccc2C1</smiles> is A glucosiduronic acid that is the O-beta-D-glucuronide conjugate of N-hydroxydebrisoquine. Its functional parent is debrisoquin. It is also related to or classified as glucosiduronic acid, guanidines.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O)O)O)O)O)O)O)O</smiles> is a fructan compound consisting of repeating (2->6)-beta-linked fructofuranose units. It has a role as an antineoplastic agent and a bacterial metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OCCCCCCCCCC</smiles> is an alkyldiacylglyceride compound with stearoyl (octadecanoyl) groups at the 1- and 3-positions and an n-decyl group at the 2-position. It is also related to or classified as alkyldiacylglyceride .
The molecule <smiles>C[NH2+]CCCC(=O)C1=CNC(=O)C=C1</smiles> is an organic cation that is the conjugate acid of 6-hydroxypseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of a 6-hydroxypseudooxynicotine.