2.0 2012-05-31 14:27:45 -0600 2015-06-03 17:19:19 -0600 ECMDB20105 M2MDB000953 5-Methylhex-4-enoyl-CoA 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) C28H46N7O17P3S 877.688 877.188373307 4-({[({[(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 acid 5-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)=O InChI=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/s1 BEYYLHUMFMWPLH-AXEMQUGESA-N Cytoplasm Periplasm logp 0.23 ALOGPS logs -2.19 ALOGPS solubility 5.65e+00 g/l ALOGPS logp -4.7 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.96 ChemAxon iupac 4-({[({[(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 acid ChemAxon average_mass 877.688 ChemAxon mono_mass 877.188373307 ChemAxon smiles [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)=O ChemAxon formula C28H46N7O17P3S ChemAxon inchi InChI=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/s1 ChemAxon inchikey BEYYLHUMFMWPLH-AXEMQUGESA-N ChemAxon polar_surface_area 370.61 ChemAxon refractivity 197.08 ChemAxon polarizability 80.93 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 19 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Geraniol degradation ec00281 Specdb::EiMs 2561 Specdb::NmrOneD 345288 Specdb::NmrOneD 345289 Specdb::NmrOneD 345290 Specdb::NmrOneD 345291 Specdb::NmrOneD 345292 Specdb::NmrOneD 345293 Specdb::NmrOneD 345294 Specdb::NmrOneD 345295 Specdb::NmrOneD 345296 Specdb::NmrOneD 345297 Specdb::NmrOneD 345298 Specdb::NmrOneD 345299 Specdb::NmrOneD 345300 Specdb::NmrOneD 345301 Specdb::NmrOneD 345302 Specdb::NmrOneD 345303 Specdb::NmrOneD 345304 Specdb::NmrOneD 345305 Specdb::NmrOneD 345306 Specdb::NmrOneD 345307 Specdb::MsMs 28274 Specdb::MsMs 28275 Specdb::MsMs 28276 Specdb::MsMs 34832 Specdb::MsMs 34833 Specdb::MsMs 34834 23724760 C16470 Kanehisa, 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. 22080510 3-ketoacyl-CoA thiolase P21151 FADA_ECOLI fadA http://ecmdb.ca/proteins/P21151.xml 3-ketoacyl-CoA thiolase_ P76503 FADI_ECOLI fadI http://ecmdb.ca/proteins/P76503.xml 7-Methyl-3-oxo-6-octenoyl-CoA + Coenzyme A <> 5-Methylhex-4-enoyl-CoA + Acetyl-CoA R08091