2.0 2012-05-31 14:26:10 -0600 2015-06-03 17:19:15 -0600 ECMDB20075 M2MDB000924 3-Oxo-OPC6-CoA 3-oxo-opc6-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) C37H58N7O19P3S 1029.878 1029.272102935 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-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid 3-Oxo-OPC6-CoA CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CCCC(=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/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1 ADGIRVMSHGGGHU-VITLBFIYSA-N Cytoplasm Periplasm logp 1.50 ALOGPS logs -2.33 ALOGPS solubility 4.87e+00 g/l ALOGPS logp -0.54 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-6-[(1S,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl]hexanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid ChemAxon average_mass 1029.878 ChemAxon mono_mass 1029.272102935 ChemAxon smiles CC\C([H])=C(\[H])C[C@]1([H])C(=O)CC[C@]1([H])CCCC(=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 C37H58N7O19P3S ChemAxon inchi InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/b6-5-/t22-,24-,26+,30+,31+,32?,36+/m0/s1 ChemAxon inchikey ADGIRVMSHGGGHU-VITLBFIYSA-N ChemAxon polar_surface_area 404.75 ChemAxon refractivity 238.26 ChemAxon polarizability 97.97 ChemAxon rotatable_bond_count 29 ChemAxon acceptor_count 21 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon alpha-Linolenic acid metabolism ec00592 Specdb::EiMs 3762 Specdb::NmrOneD 272538 Specdb::NmrOneD 272539 Specdb::NmrOneD 272540 Specdb::NmrOneD 272541 Specdb::NmrOneD 272542 Specdb::NmrOneD 272543 Specdb::NmrOneD 272544 Specdb::NmrOneD 272545 Specdb::NmrOneD 272546 Specdb::NmrOneD 272547 Specdb::NmrOneD 272548 Specdb::NmrOneD 272549 Specdb::NmrOneD 272550 Specdb::NmrOneD 272551 Specdb::NmrOneD 272552 Specdb::NmrOneD 272553 Specdb::NmrOneD 272554 Specdb::NmrOneD 272555 Specdb::NmrOneD 272556 Specdb::NmrOneD 272557 Specdb::MsMs 28313 Specdb::MsMs 28314 Specdb::MsMs 28315 Specdb::MsMs 34871 Specdb::MsMs 34872 Specdb::MsMs 34873 23724721 C16334 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 OPC4-CoA + Acetyl-CoA <> Coenzyme A + 3-Oxo-OPC6-CoA R07895