2.0 2012-07-30 14:54:48 -0600 2015-06-03 17:20:51 -0600 ECMDB21192 M2MDB001601 CDP-1,2-ditetradec-7-enoylglycerol Cdp-1,2-ditetradec-7-enoylglycerol belongs to the class of CDP-Diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. (inferred from compound structure) C40H69N3O15P2 893.9345 893.420391577 [({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxy]phosphinic acid {[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxyphosphinic acid CCCCCC\C=C/CCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCC\C=C/CCCCCC InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/b15-13-,16-14-/t32-,33-,37-,38-,39-/m1/s1 VDJIEKQUDMPHPA-BJJNMLJPSA-N Membrane logp 4.96 ALOGPS logs -4.67 ALOGPS solubility 1.90e-02 g/l ALOGPS logp 6.78 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic -0.52 ChemAxon iupac [({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis[(7Z)-tetradec-7-enoyloxy]propoxy]phosphinic acid ChemAxon average_mass 893.9345 ChemAxon mono_mass 893.420391577 ChemAxon smiles CCCCCC\C=C/CCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCC\C=C/CCCCCC ChemAxon formula C40H69N3O15P2 ChemAxon inchi InChI=1S/C40H69N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/b15-13-,16-14-/t32-,33-,37-,38-,39-/m1/s1 ChemAxon inchikey VDJIEKQUDMPHPA-BJJNMLJPSA-N ChemAxon polar_surface_area 263.27 ChemAxon refractivity 224.04 ChemAxon polarizability 92.13 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 12 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 4886 Specdb::NmrOneD 329782 Specdb::NmrOneD 329783 Specdb::NmrOneD 329784 Specdb::NmrOneD 329785 Specdb::NmrOneD 329786 Specdb::NmrOneD 329787 Specdb::NmrOneD 329788 Specdb::NmrOneD 329789 Specdb::NmrOneD 329790 Specdb::NmrOneD 329791 Specdb::NmrOneD 329792 Specdb::NmrOneD 329793 Specdb::NmrOneD 329794 Specdb::NmrOneD 329795 Specdb::NmrOneD 329796 Specdb::NmrOneD 329797 Specdb::NmrOneD 329798 Specdb::NmrOneD 329799 Specdb::NmrOneD 329800 Specdb::NmrOneD 329801 Specdb::MsMs 36875 Specdb::MsMs 36876 Specdb::MsMs 36877 Specdb::MsMs 39323 Specdb::MsMs 39324 Specdb::MsMs 39325 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 CDP-diacylglycerol pyrophosphatase P06282 CDH_ECOLI cdh http://ecmdb.ca/proteins/P06282.xml CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase P0ABF8 PGSA_ECOLI pgsA http://ecmdb.ca/proteins/P0ABF8.xml Phosphatidate cytidylyltransferase P0ABG1 CDSA_ECOLI cdsA http://ecmdb.ca/proteins/P0ABG1.xml CDP-diacylglycerol--serine O-phosphatidyltransferase P23830 PSS_ECOLI pssA http://ecmdb.ca/proteins/P23830.xml Cytidine triphosphate + Hydrogen ion + PA(16:0/16:0) > CDP-1,2-ditetradec-7-enoylglycerol + Pyrophosphate CDP-1,2-ditetradec-7-enoylglycerol + Glycerol 3-phosphate > Cytidine monophosphate + Hydrogen ion + PGP(14:1(7Z)/14:1(7Z)) CDP-1,2-ditetradec-7-enoylglycerol + L-Serine > Cytidine monophosphate + Hydrogen ion + PS(16:0/16:0) CDP-1,2-ditetradec-7-enoylglycerol + Water > Cytidine monophosphate +2 Hydrogen ion + PA(16:0/16:0)