2.0 2012-05-31 13:46:30 -0600 2015-06-03 15:53:47 -0600 ECMDB01157 M2MDB000277 2-Methylacetoacetyl-CoA 2-Methylacetoacetyl-CoA is a substrate for 3-hydroxyacyl-CoA dehydrogenase type , 3-ketoacyl-CoA thiolase and Short chain 3-hydroxyacyl-CoA dehydrogenase. 2-Methyl-3-acetoacetyl-CoA 2-Methyl-3-acetoacetyl-Coenzyme A 2-methylacetoacetyl coenzyme A 2-Methylacetoacetyl-coa 2-Methylacetoacetyl-coenzyme A a-Methylacetoacetyl-CoA a-Methylacetoacetyl-coenzyme A Alpha-methylacetoacetyl-CoA Alpha-methylacetoacetyl-Coenzyme A S-(2-methyl-3-oxobutanoate S-(2-Methyl-3-oxobutanoate) CoA S-(2-Methyl-3-oxobutanoate) Coenzyme A S-(2-methyl-3-oxobutanoic acid S-(2-Methyl-3-oxobutanoic acid) CoA S-(2-Methyl-3-oxobutanoic acid) coenzyme A α-Methylacetoacetyl-CoA α-Methylacetoacetyl-coenzyme A C26H42N7O18P3S 865.634 865.151987801 {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid 2-methylacetoacetyl-coa 6712-01-2 CC(C(C)=O)C(=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=C(N)N=CN=C12 InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42) NHNODHRSCRALBF-UHFFFAOYSA-N Solid Cytoplasm Periplasm logp -0.10 ALOGPS logs -2.20 ALOGPS solubility 5.44e+00 g/l ALOGPS logp -5.1 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 865.634 ChemAxon mono_mass 865.151987801 ChemAxon smiles CC(C(C)=O)C(=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=C(N)N=CN=C12 ChemAxon formula C26H42N7O18P3S ChemAxon inchi InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42) ChemAxon inchikey NHNODHRSCRALBF-UHFFFAOYSA-N ChemAxon polar_surface_area 380.7 ChemAxon refractivity 186.68 ChemAxon polarizability 77.3 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon Valine, leucine and isoleucine degradation ec00280 Specdb::NmrOneD 299445 Specdb::NmrOneD 299446 Specdb::NmrOneD 299447 Specdb::NmrOneD 299448 Specdb::NmrOneD 299449 Specdb::NmrOneD 299450 Specdb::NmrOneD 299451 Specdb::NmrOneD 299452 Specdb::NmrOneD 299453 Specdb::NmrOneD 299454 Specdb::NmrOneD 299455 Specdb::NmrOneD 299456 Specdb::NmrOneD 299457 Specdb::NmrOneD 299458 Specdb::NmrOneD 299459 Specdb::NmrOneD 299460 Specdb::NmrOneD 299461 Specdb::NmrOneD 299462 Specdb::NmrOneD 299463 Specdb::NmrOneD 299464 Specdb::MsMs 28415 Specdb::MsMs 28416 Specdb::MsMs 28417 Specdb::MsMs 34973 Specdb::MsMs 34974 Specdb::MsMs 34975 Specdb::MsMs 451853 HMDB01157 53 52 C03344 15476 2-METHYL-ACETO-ACETYL-COA 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 Fatty acid oxidation complex subunit alpha P21177 FADB_ECOLI fadB http://ecmdb.ca/proteins/P21177.xml 3-ketoacyl-CoA thiolase_ P76503 FADI_ECOLI fadI http://ecmdb.ca/proteins/P76503.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 Propionyl-CoA + Acetyl-CoA <> Coenzyme A + 2-Methylacetoacetyl-CoA R00927 2-Methyl-3-hydroxybutyryl-CoA + NAD <> 2-Methylacetoacetyl-CoA + NADH + Hydrogen ion R04203