2.02012-07-30 14:54:48 -06002015-06-03 17:20:50 -0600ECMDB21190M2MDB001599CDP-1,2-dioctadec-11-enoylglycerolCdp-1,2-dioctadec-11-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)C48H85N3O15P21006.14711005.545592089[({[(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[(11Z)-octadec-11-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[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acidCCCCCC\C=C/CCCCCCCCCC(=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)CCCCCCCCC\C=C/CCCCCCInChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1KISJWPWNABZPGN-RUNXRXMXSA-NMembranelogp6.88logs-5.54solubility2.92e-03 g/llogp10.34pka_strongest_acidic1.86pka_strongest_basic-0.52iupac[({[(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[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acidaverage_mass1006.1471mono_mass1005.545592089smilesCCCCCC\C=C/CCCCCCCCCC(=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)CCCCCCCCC\C=C/CCCCCCformulaC48H85N3O15P2inchiInChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1inchikeyKISJWPWNABZPGN-RUNXRXMXSA-Npolar_surface_area263.27refractivity260.85polarizability109.15rotatable_bond_count44acceptor_count12donor_count5physiological_charge-2formal_charge0Specdb::NmrOneD290775Specdb::NmrOneD290776Specdb::NmrOneD290777Specdb::NmrOneD290778Specdb::NmrOneD290779Specdb::NmrOneD290780Specdb::NmrOneD290781Specdb::NmrOneD290782Specdb::NmrOneD290783Specdb::NmrOneD290784Specdb::NmrOneD290785Specdb::NmrOneD290786Specdb::NmrOneD290787Specdb::NmrOneD290788Specdb::NmrOneD290789Specdb::NmrOneD290790Specdb::NmrOneD290791Specdb::NmrOneD290792Specdb::NmrOneD290793Specdb::NmrOneD290794Specdb::MsMs38594Specdb::MsMs38595Specdb::MsMs38596Specdb::MsMs41042Specdb::MsMs41043Specdb::MsMs41044Yurtsever D. (2007). Fatty acid methyl ester profiling of Enterococcus and Esherichia coli for microbial source tracking. M.sc. Thesis. Villanova University: U.S.ACDP-diacylglycerol pyrophosphataseP06282CDH_ECOLIcdhhttp://ecmdb.ca/proteins/P06282.xmlCDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferaseP0ABF8PGSA_ECOLIpgsAhttp://ecmdb.ca/proteins/P0ABF8.xmlPhosphatidate cytidylyltransferaseP0ABG1CDSA_ECOLIcdsAhttp://ecmdb.ca/proteins/P0ABG1.xmlCDP-diacylglycerol--serine O-phosphatidyltransferaseP23830PSS_ECOLIpssAhttp://ecmdb.ca/proteins/P23830.xmlCytidine triphosphate + Hydrogen ion + PA(16:0/16:0) > CDP-1,2-dioctadec-11-enoylglycerol + PyrophosphateCDP-1,2-dioctadec-11-enoylglycerol + Glycerol 3-phosphate > Cytidine monophosphate + Hydrogen ion + PGP(18:1(11Z)/18:1(11Z))CDP-1,2-dioctadec-11-enoylglycerol + L-Serine > Cytidine monophosphate + Hydrogen ion + PS(16:0/16:0)CDP-1,2-dioctadec-11-enoylglycerol + Water > Cytidine monophosphate +2 Hydrogen ion + PA(16:0/16:0)