1.0 2016-09-30 23:27:01 UTC 2020-05-21 16:28:44 UTC BMDB0006870 BMDB06870 3-Hydroxyisovaleryl-CoA 3-Hydroxy-3-methylbutanoyl-CoA 3-Hydroxy-3-methylbutanoyl-coenzyme A 3-Hydroxy-3-methylbutyryl-CoA 3-Hydroxy-3-methylbutyryl-coenzyme A 3-Hydroxyisovaleryl coenzyme A C26H44N7O18P3S 867.65 867.167637865 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)C(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/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20?,24-/m1/s1 PEVZKILCBDEOBT-XBTRWLRFSA-N belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters (S)-3-hydroxyacyl CoAs (R)-3-hydroxyacyl 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 Tertiary alcohols 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 Tertiary alcohol Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp -0.43 ALOGPS logs -2.31 ALOGPS logp -6.9 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 867.65 ChemAxon mono_mass 867.167637865 ChemAxon smiles CC(C)(O)CC(=O)SCCNC(=O)CCNC(=O)C(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 C26H44N7O18P3S ChemAxon inchi InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,18-,19-,20?,24-/m1/s1 ChemAxon inchikey PEVZKILCBDEOBT-XBTRWLRFSA-N ChemAxon polar_surface_area 383.86 ChemAxon refractivity 187.67 ChemAxon polarizability 78.09 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 18 ChemAxon donor_count 10 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 Valine, Leucine, and Isoleucine Degradation SMP0087234 Specdb::EiMs 4303 Specdb::MsMs 24851 Specdb::MsMs 24852 Specdb::MsMs 24853 Specdb::MsMs 31409 Specdb::MsMs 31410 Specdb::MsMs 31411 Specdb::MsMs 2283706 Specdb::MsMs 2283707 Specdb::MsMs 2283708 Specdb::MsMs 3085891 Specdb::MsMs 3085892 Specdb::MsMs 3085893 Specdb::NmrOneD 150540 Specdb::NmrOneD 150541 Specdb::NmrOneD 150542 Specdb::NmrOneD 150543 Specdb::NmrOneD 150544 Specdb::NmrOneD 150545 Specdb::NmrOneD 150546 Specdb::NmrOneD 150547 Specdb::NmrOneD 150548 Specdb::NmrOneD 150549 Specdb::NmrOneD 150550 Specdb::NmrOneD 150551 Specdb::NmrOneD 150552 Specdb::NmrOneD 150553 Specdb::NmrOneD 150554 Specdb::NmrOneD 150555 Specdb::NmrOneD 150556 Specdb::NmrOneD 150557 Specdb::NmrOneD 150558 Specdb::NmrOneD 150559 FDB024126 10128175 11953876 C05998 28291 BMDBP03182 Enoyl-CoA hydratase, mitochondrial Q58DM8 ECHS1 Enzyme