2.0 2012-05-31 14:26:07 -0600 2015-06-03 17:19:15 -0600 ECMDB20074 M2MDB000923 3-Oxo-OPC4-CoA 3-oxo-opc4-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) C35H54N7O19P3S 1001.825 1001.240802807 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-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid 3-Oxo-OPC4-CoA CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CC(=O)CC(=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/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1 QGJLCXXJEFRWHP-ZRHHFSRKSA-N Cytoplasm Periplasm logp 1.09 ALOGPS logs -2.27 ALOGPS solubility 5.43e+00 g/l ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 0.82 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-({3-oxo-4-[(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]butanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid ChemAxon average_mass 1001.825 ChemAxon mono_mass 1001.240802807 ChemAxon smiles CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CC(=O)CC(=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 C35H54N7O19P3S ChemAxon inchi InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/b6-5-/t20-,22+,24-,28-,29-,30?,34-/m1/s1 ChemAxon inchikey QGJLCXXJEFRWHP-ZRHHFSRKSA-N ChemAxon polar_surface_area 404.75 ChemAxon refractivity 229.06 ChemAxon polarizability 93.37 ChemAxon rotatable_bond_count 27 ChemAxon acceptor_count 21 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon alpha-Linolenic acid metabolism ec00592 Specdb::NmrOneD 275298 Specdb::NmrOneD 275299 Specdb::NmrOneD 275300 Specdb::NmrOneD 275301 Specdb::NmrOneD 275302 Specdb::NmrOneD 275303 Specdb::NmrOneD 275304 Specdb::NmrOneD 275305 Specdb::NmrOneD 275306 Specdb::NmrOneD 275307 Specdb::NmrOneD 275308 Specdb::NmrOneD 275309 Specdb::NmrOneD 275310 Specdb::NmrOneD 275311 Specdb::NmrOneD 275312 Specdb::NmrOneD 275313 Specdb::NmrOneD 275314 Specdb::NmrOneD 275315 Specdb::NmrOneD 275316 Specdb::NmrOneD 275317 Specdb::MsMs 26087 Specdb::MsMs 26088 Specdb::MsMs 26089 Specdb::MsMs 32645 Specdb::MsMs 32646 Specdb::MsMs 32647 23724725 C16338 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-Isojasmonic acid CoA + Acetyl-CoA <> Coenzyme A + 3-Oxo-OPC4-CoA R07899