2.02012-05-31 14:09:49 -06002015-06-03 15:54:55 -0600ECMDB06870M2MDB0006983-Hydroxyisovaleryl-CoA3-Hydroxyisovaleryl-CoA is an end product of leucine degradation. It is converted from 3-methylbut-2-enoyl-CoA by the enzyme enoyl-CoA hydratase.3-Hydroxy-3-methylbutanoyl-CoA3-Hydroxy-3-methylbutanoyl-Coenzyme A3-Hydroxy-3-methylbutyryl-CoA3-Hydroxy-3-methylbutyryl-Coenzyme A3-Hydroxyisovaleryl coenzyme AC26H44N7O18P3S867.65867.167637865{[(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 acidCC(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=C2NInChI=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/s1PEVZKILCBDEOBT-XBTRWLRFSA-NSolidCytoplasmPeriplasmlogp-0.43logs-2.31solubility4.22e+00 g/llogp-6.9pka_strongest_acidic0.83pka_strongest_basic4.95iupac{[(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 acidaverage_mass867.65mono_mass867.167637865smilesCC(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=C2NformulaC26H44N7O18P3SinchiInChI=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/s1inchikeyPEVZKILCBDEOBT-XBTRWLRFSA-Npolar_surface_area383.86refractivity187.67polarizability78.09rotatable_bond_count22acceptor_count18donor_count10physiological_charge-4formal_charge0Valine, leucine and isoleucine degradationec00280Specdb::EiMs4303Specdb::NmrOneD150540Specdb::NmrOneD150541Specdb::NmrOneD150542Specdb::NmrOneD150543Specdb::NmrOneD150544Specdb::NmrOneD150545Specdb::NmrOneD150546Specdb::NmrOneD150547Specdb::NmrOneD150548Specdb::NmrOneD150549Specdb::NmrOneD150550Specdb::NmrOneD150551Specdb::NmrOneD150552Specdb::NmrOneD150553Specdb::NmrOneD150554Specdb::NmrOneD150555Specdb::NmrOneD150556Specdb::NmrOneD150557Specdb::NmrOneD150558Specdb::NmrOneD150559Specdb::MsMs24851Specdb::MsMs24852Specdb::MsMs24853Specdb::MsMs31409Specdb::MsMs31410Specdb::MsMs31411Specdb::MsMs2283706Specdb::MsMs2283707Specdb::MsMs2283708Specdb::MsMs3085891Specdb::MsMs3085892Specdb::MsMs3085893HMDB06870827210128175C0599828291Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114.22080510Fatty acid oxidation complex subunit alphaP21177FADB_ECOLIfadBhttp://ecmdb.ca/proteins/P21177.xmlProbable enoyl-CoA hydratase paaFP76082PAAF_ECOLIpaaFhttp://ecmdb.ca/proteins/P76082.xmlFatty acid oxidation complex subunit alpha_P77399FADJ_ECOLIfadJhttp://ecmdb.ca/proteins/P77399.xmlFatty acid oxidation complex subunit alphaP21177FADB_ECOLIfadBhttp://ecmdb.ca/proteins/P21177.xml3-Hydroxyisovaleryl-CoA <> 3-Methylcrotonyl-CoA + WaterR04137