2.0 2012-10-10 12:19:12 -0600 2015-06-03 17:26:02 -0600 ECMDB23151 M2MDB003541 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA is an intermediate in vitamin K biosynthesis. It is a substrate for the enzyme 1,4-dihydroxy-2-naphthoyl-CoA synthase which catalyzes the reaction 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA = 1,4-dihydroxy-2-naphthoyl-CoA + H(2)O C32H40N7O20P3S 967.681 967.126166981 2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate 2-[4-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O)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/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t20-,24-,25-,26+,30-/m1/s1 KVAQAPQXOXTRAE-HSJNEKGZSA-J logp 0.71 ALOGPS logs -2.13 ALOGPS solubility 7.67e+00 g/l ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.85 ChemAxon iupac 2-[4-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-(hydrogen phosphonatooxy)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-4-oxobutanoyl]benzoate ChemAxon average_mass 967.681 ChemAxon mono_mass 967.126166981 ChemAxon smiles [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C1=CC=CC=C1C([O-])=O)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 C32H40N7O20P3S ChemAxon inchi InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t20-,24-,25-,26+,30-/m1/s1 ChemAxon inchikey KVAQAPQXOXTRAE-HSJNEKGZSA-J ChemAxon polar_surface_area 436.3 ChemAxon refractivity 246.03 ChemAxon polarizability 86.27 ChemAxon rotatable_bond_count 25 ChemAxon acceptor_count 22 ChemAxon donor_count 6 ChemAxon physiological_charge -4 ChemAxon formal_charge -4 ChemAxon Specdb::NmrOneD 270078 Specdb::NmrOneD 270079 Specdb::NmrOneD 270080 Specdb::NmrOneD 270081 Specdb::NmrOneD 270082 Specdb::NmrOneD 270083 Specdb::NmrOneD 270084 Specdb::NmrOneD 270085 Specdb::NmrOneD 270086 Specdb::NmrOneD 270087 Specdb::NmrOneD 270088 Specdb::NmrOneD 270089 Specdb::NmrOneD 270090 Specdb::NmrOneD 270091 Specdb::NmrOneD 270092 Specdb::NmrOneD 270093 Specdb::NmrOneD 270094 Specdb::NmrOneD 270095 Specdb::NmrOneD 270096 Specdb::NmrOneD 270097 Specdb::MsMs 28898 Specdb::MsMs 28899 Specdb::MsMs 28900 Specdb::MsMs 35456 Specdb::MsMs 35457 Specdb::MsMs 35458 Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.A Naphthoate synthase P0ABU0 MENB_ECOLI menB http://ecmdb.ca/proteins/P0ABU0.xml 4-(2-Carboxyphenyl)-4-oxobutanoyl-CoA > 1,4-Dihydroxy-2-naphthoyl-CoA + Water