2.0 2012-05-31 14:22:35 -0600 2015-06-03 17:19:07 -0600 ECMDB20008 M2MDB000857 (2E)-5-Methylhexa-2,4-dienoyl-CoA (2e)-5-methylhexa-2,4-dienoyl-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) C28H44N7O17P3S 875.672 875.172723243 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-{[(2E)-5-methylhexa-2,4-dienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid 4-[({[(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-3,3-dimethyl-N-{2-[(2-{[(2E)-5-methylhexa-2,4-dienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid [H]\C(C=C(C)C)=C(\[H])C(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O InChI=1S/C28H44N7O17P3S/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/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b7-5+/t17-,21-,22-,23?,27-/m1/s1 IFMYVRQEHQTINS-DKIDORRISA-N Cytoplasm Periplasm logp 0.35 ALOGPS logs -2.22 ALOGPS solubility 5.30e+00 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.95 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-{[(2E)-5-methylhexa-2,4-dienoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid ChemAxon average_mass 875.672 ChemAxon mono_mass 875.172723243 ChemAxon smiles [H]\C(C=C(C)C)=C(\[H])C(=O)SCCN=C(O)CCN=C(O)C(O)([H])C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@@](O)([H])[C@]1([H])OP(O)(O)=O ChemAxon formula C28H44N7O17P3S ChemAxon inchi InChI=1S/C28H44N7O17P3S/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/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/b7-5+/t17-,21-,22-,23?,27-/m1/s1 ChemAxon inchikey IFMYVRQEHQTINS-DKIDORRISA-N ChemAxon polar_surface_area 370.61 ChemAxon refractivity 198.17 ChemAxon polarizability 80.89 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 19 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Geraniol degradation ec00281 Specdb::EiMs 4565 Specdb::NmrOneD 289515 Specdb::NmrOneD 289516 Specdb::NmrOneD 289517 Specdb::NmrOneD 289518 Specdb::NmrOneD 289519 Specdb::NmrOneD 289520 Specdb::NmrOneD 289521 Specdb::NmrOneD 289522 Specdb::NmrOneD 289523 Specdb::NmrOneD 289524 Specdb::NmrOneD 289525 Specdb::NmrOneD 289526 Specdb::NmrOneD 289527 Specdb::NmrOneD 289528 Specdb::NmrOneD 289529 Specdb::NmrOneD 289530 Specdb::NmrOneD 289531 Specdb::NmrOneD 289532 Specdb::NmrOneD 289533 Specdb::NmrOneD 289534 Specdb::MsMs 27803 Specdb::MsMs 27804 Specdb::MsMs 27805 Specdb::MsMs 34361 Specdb::MsMs 34362 Specdb::MsMs 34363 0 C16468 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 Fatty acid oxidation complex subunit alpha P21177 FADB_ECOLI fadB http://ecmdb.ca/proteins/P21177.xml Probable enoyl-CoA hydratase paaF P76082 PAAF_ECOLI paaF http://ecmdb.ca/proteins/P76082.xml Fatty acid oxidation complex subunit alpha_ P77399 FADJ_ECOLI fadJ http://ecmdb.ca/proteins/P77399.xml Fatty acid oxidation complex subunit alpha P21177 FADB_ECOLI fadB http://ecmdb.ca/proteins/P21177.xml (2E)-5-Methylhexa-2,4-dienoyl-CoA + Water <> 3-Hydroxy-5-methylhex-4-enoyl-CoA R08093