2.02012-05-31 14:27:42 -06002015-06-03 17:19:19 -0600ECMDB20104M2MDB0009525-Methyl-3-oxo-4-hexenoyl-CoA5-methyl-3-oxo-4-hexenoyl-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)C28H44N7O18P3S891.671891.1676378654-({[({[(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-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid5-methyl-3-oxo-4-hexenoyl-coa[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C=C(C)C)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)=OInChI=1S/C28H44N7O18P3S/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/h9,13-14,17,21-23,27,39-40H,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)/t17-,21-,22-,23?,27-/m1/s1ZFKZVSUJTDSJEY-AXEMQUGESA-NCytoplasmPeriplasmlogp0.03logs-2.19solubility5.71e+00 g/llogp-3.7pka_strongest_acidic0.83pka_strongest_basic4.79iupac4-({[({[(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-3,3-dimethyl-N-[2-({2-[(5-methyl-3-oxohex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidaverage_mass891.671mono_mass891.167637865smiles[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C=C(C)C)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)=OformulaC28H44N7O18P3SinchiInChI=1S/C28H44N7O18P3S/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/h9,13-14,17,21-23,27,39-40H,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)/t17-,21-,22-,23?,27-/m1/s1inchikeyZFKZVSUJTDSJEY-AXEMQUGESA-Npolar_surface_area387.68refractivity197.75polarizability80.3rotatable_bond_count23acceptor_count20donor_count9physiological_charge-3formal_charge0Geraniol degradationec00281Specdb::NmrOneD289535Specdb::NmrOneD289536Specdb::NmrOneD289537Specdb::NmrOneD289538Specdb::NmrOneD289539Specdb::NmrOneD289540Specdb::NmrOneD289541Specdb::NmrOneD289542Specdb::NmrOneD289543Specdb::NmrOneD289544Specdb::NmrOneD289545Specdb::NmrOneD289546Specdb::NmrOneD289547Specdb::NmrOneD289548Specdb::NmrOneD289549Specdb::NmrOneD289550Specdb::NmrOneD289551Specdb::NmrOneD289552Specdb::NmrOneD289553Specdb::NmrOneD289554Specdb::MsMs24416Specdb::MsMs24417Specdb::MsMs24418Specdb::MsMs30974Specdb::MsMs30975Specdb::MsMs3097623724761C16471Kanehisa, 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-D114.220805103-ketoacyl-CoA thiolaseP21151FADA_ECOLIfadAhttp://ecmdb.ca/proteins/P21151.xmlFatty acid oxidation complex subunit alphaP21177FADB_ECOLIfadBhttp://ecmdb.ca/proteins/P21177.xml3-ketoacyl-CoA thiolase_P76503FADI_ECOLIfadIhttp://ecmdb.ca/proteins/P76503.xmlFatty acid oxidation complex subunit alpha_P77399FADJ_ECOLIfadJhttp://ecmdb.ca/proteins/P77399.xmlFatty acid oxidation complex subunit alphaP21177FADB_ECOLIfadBhttp://ecmdb.ca/proteins/P21177.xml3-Hydroxy-5-methylhex-4-enoyl-CoA + NAD <> 5-Methyl-3-oxo-4-hexenoyl-CoA + NADH + Hydrogen ionR080945-Methyl-3-oxo-4-hexenoyl-CoA + Coenzyme A <> 3-Methylcrotonyl-CoA + Acetyl-CoAR08095