2.02012-05-31 14:25:57 -06002015-06-03 17:19:15 -0600ECMDB20071M2MDB0009203-Hydroxy-5-methylhex-4-enoyl-CoA3-hydroxy-5-methylhex-4-enoyl-coa belongs to the class of Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. (inferred from compound structure)C28H46N7O18P3S893.687893.1832879294-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-[2-({2-[(3-hydroxy-5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid[H]C(O)(CC(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O)C=C(C)CInChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23?,27-/m1/s1OLZYNLSKRKFUJC-GPZVIVARSA-NCytoplasmPeriplasmlogp-0.34logs-2.18solubility5.90e+00 g/llogp-5.8pka_strongest_acidic0.82pka_strongest_basic4.94iupac4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-[2-({2-[(3-hydroxy-5-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acidaverage_mass893.687mono_mass893.183287929smiles[H]C(O)(CC(=O)SCCN=C(O)CCN=C(O)C([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O)C=C(C)CformulaC28H46N7O18P3SinchiInChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t16?,17-,21-,22-,23?,27-/m1/s1inchikeyOLZYNLSKRKFUJC-GPZVIVARSA-Npolar_surface_area390.84refractivity198.44polarizability81.93rotatable_bond_count23acceptor_count20donor_count10physiological_charge-3formal_charge0Geraniol degradationec00281Specdb::EiMs4923Specdb::NmrOneD345068Specdb::NmrOneD345069Specdb::NmrOneD345070Specdb::NmrOneD345071Specdb::NmrOneD345072Specdb::NmrOneD345073Specdb::NmrOneD345074Specdb::NmrOneD345075Specdb::NmrOneD345076Specdb::NmrOneD345077Specdb::NmrOneD345078Specdb::NmrOneD345079Specdb::NmrOneD345080Specdb::NmrOneD345081Specdb::NmrOneD345082Specdb::NmrOneD345083Specdb::NmrOneD345084Specdb::NmrOneD345085Specdb::NmrOneD345086Specdb::NmrOneD345087Specdb::MsMs28523Specdb::MsMs28524Specdb::MsMs28525Specdb::MsMs35081Specdb::MsMs35082Specdb::MsMs3508323724759C16469Kanehisa, 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.xml(2E)-5-Methylhexa-2,4-dienoyl-CoA + Water <> 3-Hydroxy-5-methylhex-4-enoyl-CoAR080933-Hydroxy-5-methylhex-4-enoyl-CoA + NAD <> 5-Methyl-3-oxo-4-hexenoyl-CoA + NADH + Hydrogen ionR08094