2.02012-05-31 14:27:45 -06002015-06-03 17:19:19 -0600ECMDB20105M2MDB0009535-Methylhex-4-enoyl-CoA5-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)C28H46N7O17P3S877.688877.1883733074-({[({[(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-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid5-methylhex-4-enoyl-coa[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC=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/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1BEYYLHUMFMWPLH-AXEMQUGESA-NCytoplasmPeriplasmlogp0.23logs-2.19solubility5.65e+00 g/llogp-4.7pka_strongest_acidic0.82pka_strongest_basic4.96iupac4-({[({[(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-methylhex-4-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acidaverage_mass877.688mono_mass877.188373307smiles[H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CCC=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)=OformulaC28H46N7O17P3SinchiInChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21-,22-,23?,27-/m1/s1inchikeyBEYYLHUMFMWPLH-AXEMQUGESA-Npolar_surface_area370.61refractivity197.08polarizability80.93rotatable_bond_count23acceptor_count19donor_count9physiological_charge-3formal_charge0Geraniol degradationec00281Specdb::EiMs2561Specdb::NmrOneD345288Specdb::NmrOneD345289Specdb::NmrOneD345290Specdb::NmrOneD345291Specdb::NmrOneD345292Specdb::NmrOneD345293Specdb::NmrOneD345294Specdb::NmrOneD345295Specdb::NmrOneD345296Specdb::NmrOneD345297Specdb::NmrOneD345298Specdb::NmrOneD345299Specdb::NmrOneD345300Specdb::NmrOneD345301Specdb::NmrOneD345302Specdb::NmrOneD345303Specdb::NmrOneD345304Specdb::NmrOneD345305Specdb::NmrOneD345306Specdb::NmrOneD345307Specdb::MsMs28274Specdb::MsMs28275Specdb::MsMs28276Specdb::MsMs34832Specdb::MsMs34833Specdb::MsMs3483423724760C16470Kanehisa, 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.xml3-ketoacyl-CoA thiolase_P76503FADI_ECOLIfadIhttp://ecmdb.ca/proteins/P76503.xml7-Methyl-3-oxo-6-octenoyl-CoA + Coenzyme A <> 5-Methylhex-4-enoyl-CoA + Acetyl-CoAR08091