2.0 2012-05-31 14:27:54 -0600 2015-06-03 17:19:19 -0600 ECMDB20108 M2MDB000956 7-Methyl-3-oxo-6-octenoyl-CoA 7-methyl-3-oxo-6-octenoyl-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) C30H48N7O18P3S 919.725 919.198937993 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-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid 7-methyl-3-oxo-6-octenoyl-coa [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=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/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1 LPMIXVANMSEERY-YUXRTGJASA-N Cytoplasm Periplasm logp 0.37 ALOGPS logs -2.19 ALOGPS solubility 5.88e+00 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.79 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-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid ChemAxon average_mass 919.725 ChemAxon mono_mass 919.198937993 ChemAxon smiles [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=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 C30H48N7O18P3S ChemAxon inchi InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1 ChemAxon inchikey LPMIXVANMSEERY-YUXRTGJASA-N ChemAxon polar_surface_area 387.68 ChemAxon refractivity 206.98 ChemAxon polarizability 84.55 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 20 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Geraniol degradation ec00281 Specdb::NmrOneD 257408 Specdb::NmrOneD 257409 Specdb::NmrOneD 257410 Specdb::NmrOneD 257411 Specdb::NmrOneD 257412 Specdb::NmrOneD 257413 Specdb::NmrOneD 257414 Specdb::NmrOneD 257415 Specdb::NmrOneD 257416 Specdb::NmrOneD 257417 Specdb::NmrOneD 257418 Specdb::NmrOneD 257419 Specdb::NmrOneD 257420 Specdb::NmrOneD 257421 Specdb::NmrOneD 257422 Specdb::NmrOneD 257423 Specdb::NmrOneD 257424 Specdb::NmrOneD 257425 Specdb::NmrOneD 257426 Specdb::NmrOneD 257427 Specdb::MsMs 26654 Specdb::MsMs 26655 Specdb::MsMs 26656 Specdb::MsMs 33212 Specdb::MsMs 33213 Specdb::MsMs 33214 23724757 C16466 52043 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