2.0 2012-05-31 14:53:19 -0600 2015-10-15 16:14:55 -0600 ECMDB20611 M2MDB001410 trans-Delta2, cis-delta4-decadienoyl-CoA Trans-delta2, cis-delta4-decadienoyl-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) (E,Z)-17-hydroxy-1-methyl-17-propyl-CoA (E,Z)-17-hydroxy-1-methyl-17-propyl-Coenzyme A 2,4-Decadienoyl-coenzyme A 2-trans,4-cis-Decadienoyl-CoA 2-trans,4-cis-Decadienoyl-Coenzyme A trans-δ2, cis-δ4-Decadienoyl-CoA C31H50N7O17P3S 917.75 917.219675346 4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(deca-2,4-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid 4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(deca-2,4-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid CCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46) FASAKYLWSRDQOH-UHFFFAOYSA-N Cytoplasm Periplasm logp 1.34 ALOGPS logs -2.29 ALOGPS solubility 4.66e+00 g/l ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.79 ChemAxon iupac 4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(deca-2,4-dienoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid ChemAxon average_mass 917.75 ChemAxon mono_mass 917.219675346 ChemAxon smiles CCCCCC=CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C31H50N7O17P3S ChemAxon inchi InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46) ChemAxon inchikey FASAKYLWSRDQOH-UHFFFAOYSA-N ChemAxon polar_surface_area 370.61 ChemAxon refractivity 212.3 ChemAxon polarizability 85.77 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 19 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 25973 Specdb::MsMs 25974 Specdb::MsMs 25975 Specdb::MsMs 32531 Specdb::MsMs 32532 Specdb::MsMs 32533 HMDB01168 25203750 T2-C4-DECADIENYL-COA Keseler, I. M., Collado-Vides, J., Santos-Zavaleta, A., Peralta-Gil, M., Gama-Castro, S., Muniz-Rascado, L., Bonavides-Martinez, C., Paley, S., Krummenacker, M., Altman, T., Kaipa, P., Spaulding, A., Pacheco, J., Latendresse, M., Fulcher, C., Sarker, M., Shearer, A. G., Mackie, A., Paulsen, I., Gunsalus, R. P., Karp, P. D. (2011). "EcoCyc: a comprehensive database of Escherichia coli biology." Nucleic Acids Res 39:D583-D590. 21097882 2,4-dienoyl-CoA reductase [NADPH] P42593 FADH_ECOLI fadH http://ecmdb.ca/proteins/P42593.xml (2E)-Decenoyl-CoA + NADP <> Hydrogen ion + trans-Delta2, cis-delta4-decadienoyl-CoA + NADPH DIENOYLCOAREDUCT-RXN