1.0 2016-09-30 22:43:38 UTC 2020-04-22 15:07:29 UTC BMDB0001290 BMDB01290 Glutaconyl-CoA Glutaconyl-1-CoA Glutaconyl-1-coenzyme A Glutaconyl-coenzyme A Pent-2-enoyl-CoA Pent-2-enoyl-coenzyme A C26H40N7O19P3S 879.618 879.131252359 5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-oxopent-3-enoic acid glutaconyl-coenzyme A 6712-05-6 CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCC(O)=O InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43) URTLOTISFJPPOU-UHFFFAOYSA-N belongs to the class of organic compounds known as 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 2-enoyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 2-enoyl CoAs 6-aminopurines Acyl CoAs Amino acids Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Carboxylic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monocarboxylic acids and derivatives Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid Carboxylic acid derivative Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp -0.20 ALOGPS logs -2.23 ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 3.91 ChemAxon iupac 5-({2-[(3-{[4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)-5-oxopent-3-enoic acid ChemAxon average_mass 879.618 ChemAxon mono_mass 879.131252359 ChemAxon smiles CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCC(O)=O ChemAxon formula C26H40N7O19P3S ChemAxon inchi InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43) ChemAxon inchikey URTLOTISFJPPOU-UHFFFAOYSA-N ChemAxon polar_surface_area 407.91 ChemAxon refractivity 189.84 ChemAxon polarizability 79.06 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 21 ChemAxon donor_count 10 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 291355 Specdb::MsMs 291356 Specdb::MsMs 291357 Specdb::MsMs 331243 Specdb::MsMs 331244 Specdb::MsMs 331245 FDB022535 10739300 741 Glutaconyl-CoA 6136