1.0 2016-09-30 22:42:57 UTC 2020-05-21 16:28:45 UTC BMDB0001243 BMDB01243 Isobutyryl-CoA 2-Methylpropanoyl-CoA 2-Methylpropionyl-CoA Isobutanoyl-CoA Isobutyryl-coenzyme A 2-Methylpropanoyl-coenzyme A 2-Methylpropionyl-coenzyme A alpha-Methylpropionyl-CoA alpha-Methylpropionyl-coenzyme A Isobutyryl- CoA Isobutyryl- coenzyme A S-(2-Methylpropanoate S-(2-Methylpropanoate)CoA S-(2-Methylpropanoate)coenzyme A S-(2-Methylpropanoic acid S-(2-Methylpropanoyl)-CoA S-(2-Methylpropanoyl)-coenzyme A C25H42N7O17P3S 837.624 837.157073179 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid isobutyryl- coa 15621-60-0 CC(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)N1C=NC2=C1N=CN=C2N InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 AEWHYWSPVRZHCT-NDZSKPAWSA-N belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Acyl CoAs 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates 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 or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate 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 methyl-branched fatty acyl-CoA short-chain fatty acyl-CoA Solid logp -0.31 ALOGPS logs -2.34 ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 837.624 ChemAxon mono_mass 837.157073179 ChemAxon smiles CC(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)N1C=NC2=C1N=CN=C2N ChemAxon formula C25H42N7O17P3S ChemAxon inchi InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 ChemAxon inchikey AEWHYWSPVRZHCT-NDZSKPAWSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 181.41 ChemAxon polarizability 75.44 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -4 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 Phytanic Acid Peroxisomal Oxidation SMP0087217 Valine, Leucine, and Isoleucine Degradation SMP0087234 Specdb::EiMs 2284 Specdb::NmrOneD 146910 Specdb::NmrOneD 146911 Specdb::NmrOneD 146912 Specdb::NmrOneD 146913 Specdb::NmrOneD 146914 Specdb::NmrOneD 146915 Specdb::NmrOneD 146916 Specdb::NmrOneD 146917 Specdb::NmrOneD 146918 Specdb::NmrOneD 146919 Specdb::NmrOneD 146920 Specdb::NmrOneD 146921 Specdb::NmrOneD 146922 Specdb::NmrOneD 146923 Specdb::NmrOneD 146924 Specdb::NmrOneD 146925 Specdb::NmrOneD 146926 Specdb::NmrOneD 146927 Specdb::NmrOneD 146928 Specdb::NmrOneD 146929 Specdb::MsMs 28067 Specdb::MsMs 28068 Specdb::MsMs 28069 Specdb::MsMs 34625 Specdb::MsMs 34626 Specdb::MsMs 34627 Specdb::MsMs 1470785 Specdb::MsMs 1470786 Specdb::MsMs 1471121 Specdb::MsMs 1471122 Specdb::MsMs 2240255 Specdb::MsMs 2241433 Specdb::MsMs 2242315 Specdb::MsMs 2243567 Specdb::MsMs 2790944 Specdb::MsMs 2790945 Specdb::MsMs 2790946 Specdb::MsMs 2914136 Specdb::MsMs 2914137 Specdb::MsMs 2914138 3036931 FDB022508 2300823 C00630 ISOBUTYRYL-COA 35538 Isobutyryl-CoA 6103 15479 BMDBP00786 Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, mitochondrial P11181 DBT Enzyme BMDBP00788 Short-chain specific acyl-CoA dehydrogenase, mitochondrial Q3ZBF6 ACADS Enzyme BMDBP00888 Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial Q5EAD4 ACADSB Enzyme BMDBP00894 Isobutyryl-CoA dehydrogenase, mitochondrial Q0NXR6 ACAD8 Enzyme