2.0 2012-08-03 14:57:55 -0600 2015-06-03 17:21:25 -0600 ECMDB21402 M2MDB001797 Isobutyryl-CoA Isobutyryl-CoA is a substrate for short-chain-fatty acid CoA ligase. This protein catalyzes the esterification, concomitant with transport, of exogenous fatty acids into metabolically active CoA thioesters for subsequent degradation or incorporation into phospholipids 2-Methylpropanoyl-CoA 2-Methylpropanoyl-Coenzyme A 2-Methylpropionyl-CoA 2-Methylpropionyl-Coenzyme A a-Methylpropionyl-CoA a-Methylpropionyl-coenzyme A Alpha-methylpropionyl-CoA Alpha-methylpropionyl-Coenzyme A Isobutanoyl-CoA Isobutyryl- CoA Isobutyryl- Coenzyme A S-(2-methylpropanoate S-(2-methylpropanoate)CoA S-(2-methylpropanoate)Coenzyme A S-(2-methylpropanoic acid S-(2-Methylpropanoic acid)CoA S-(2-Methylpropanoic acid)coenzyme A S-(2-methylpropanoyl)-CoA S-(2-methylpropanoyl)-Coenzyme A α-Methylpropionyl-CoA α-Methylpropionyl-coenzyme A C25H42N7O17P3S 837.624 837.157073179 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid isobutyryl- coa 15621-60-0 CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 AEWHYWSPVRZHCT-NDZSKPAWSA-N Solid Cytoplasm logp -0.31 ALOGPS logs -2.34 ALOGPS solubility 3.87e+00 g/l ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 837.624 ChemAxon mono_mass 837.157073179 ChemAxon smiles CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C25H42N7O17P3S ChemAxon inchi InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1 ChemAxon inchikey AEWHYWSPVRZHCT-NDZSKPAWSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 181.41 ChemAxon polarizability 75.44 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 2284 Specdb::NmrOneD 146910 Specdb::NmrOneD 146911 Specdb::NmrOneD 146912 Specdb::NmrOneD 146913 Specdb::NmrOneD 146914 Specdb::NmrOneD 146915 Specdb::NmrOneD 146916 Specdb::NmrOneD 146917 Specdb::NmrOneD 146918 Specdb::NmrOneD 146919 Specdb::NmrOneD 146920 Specdb::NmrOneD 146921 Specdb::NmrOneD 146922 Specdb::NmrOneD 146923 Specdb::NmrOneD 146924 Specdb::NmrOneD 146925 Specdb::NmrOneD 146926 Specdb::NmrOneD 146927 Specdb::NmrOneD 146928 Specdb::NmrOneD 146929 Specdb::MsMs 28067 Specdb::MsMs 28068 Specdb::MsMs 28069 Specdb::MsMs 34625 Specdb::MsMs 34626 Specdb::MsMs 34627 Specdb::MsMs 1470785 Specdb::MsMs 1470786 Specdb::MsMs 1471121 Specdb::MsMs 1471122 Specdb::MsMs 2240255 Specdb::MsMs 2241433 Specdb::MsMs 2242315 Specdb::MsMs 2243567 Specdb::MsMs 2790944 Specdb::MsMs 2790945 Specdb::MsMs 2790946 Specdb::MsMs 2914136 Specdb::MsMs 2914137 Specdb::MsMs 2914138 HMDB01243 3036931 2300823 C00630 15479 CO6 Ishii, N., Nakahigashi, K., Baba, T., Robert, M., Soga, T., Kanai, A., Hirasawa, T., Naba, M., Hirai, K., Hoque, A., Ho, P. Y., Kakazu, Y., Sugawara, K., Igarashi, S., Harada, S., Masuda, T., Sugiyama, N., Togashi, T., Hasegawa, M., Takai, Y., Yugi, K., Arakawa, K., Iwata, N., Toya, Y., Nakayama, Y., Nishioka, T., Shimizu, K., Mori, H., Tomita, M. (2007). "Multiple high-throughput analyses monitor the response of E. coli to perturbations." Science 316:593-597. 17379776 Short-chain-fatty-acid--CoA ligase P38135 FADK_ECOLI fadK http://ecmdb.ca/proteins/P38135.xml 48 mM Na2HPO4, 22 mM KH2PO4, 10 mM NaCl, 45 mM (NH4)2SO4, supplemented with 1 mM MgSO4, 1 mg/l thiamine·HCl, 5.6 mg/l CaCl2, 8 mg/l FeCl3, 1 mg/l MnCl2·4H2O, 1.7 mg/l ZnCl2, 0.43 mg/l CuCl2·2H2O, 0.6 mg/l CoCl2·2H2O and 0.6 mg/l Na2MoO4·2H2O. 4 g/L Gluco Bioreactor, pH controlled, O2 and CO2 controlled, dilution rate: 0.2/h 8.37 uM 0.0 37 oC BW25113 Stationary Phase, glucose limited 33480 0 Ishii, N., Nakahigashi, K., Baba, T., Robert, M., Soga, T., Kanai, A., Hirasawa, T., Naba, M., Hirai, K., Hoque, A., Ho, P. Y., Kakazu, Y., Sugawara, K., Igarashi, S., Harada, S., Masuda, T., Sugiyama, N., Togashi, T., Hasegawa, M., Takai, Y., Yugi, K., Arakawa, K., Iwata, N., Toya, Y., Nakayama, Y., Nishioka, T., Shimizu, K., Mori, H., Tomita, M. (2007). "Multiple high-throughput analyses monitor the response of E. coli to perturbations." Science 316:593-597. 17379776