1.0 2016-09-30 23:28:29 UTC 2020-05-11 18:26:02 UTC BMDB0007000 BMDB07000 CDP-DG(18:1(9Z)/20:4(8Z,11Z,14Z,17Z)) {[(2R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({hydroxy[(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)phosphinate C50H83N3O15P2 1028.1526 1027.529942025 [({[(2R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid {[(2R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)C1([H])O InChI=1S/C50H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h5,7,11,13,17-19,21-22,24,37-38,42-43,47-49,56-57H,3-4,6,8-10,12,14-16,20,23,25-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b7-5-,13-11-,19-17-,21-18-,24-22-/t42-,43-,47?,48-,49-/m1/s1 LIAVCDZTJPIMRK-CRKIPQFXSA-N belongs to the class of organic compounds known as cdp-diacylglycerols. These are glycerolipids containing a diacylglycerol, with a cytidine diphosphate attached to the oxygen O1 or O2 of the glycerol part. Organic compounds Lipids and lipid-like molecules Glycerophospholipids CDP-glycerols CDP-diacylglycerols 1,2-diols Azacyclic compounds Carbonyl compounds Carboxylic acid esters Dicarboxylic acids and derivatives Fatty acid esters Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Hydroxypyrimidines Monoalkyl phosphates Monosaccharide phosphates Organic oxides Organic pyrophosphates Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pentose phosphates Pyrimidine ribonucleoside diphosphates Pyrophosphatidic acids Secondary alcohols Tetrahydrofurans 1,2-diol Alcohol Alkyl phosphate Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cdp-diacylglycerol Diacyl-glycerol-3-pyrophosphate Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Hydroxypyrimidine Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Pyrimidine Pyrimidine ribonucleoside diphosphate Secondary alcohol Tetrahydrofuran Aromatic heteromonocyclic compounds Solid logp 7.08 ALOGPS logs -5.69 ALOGPS logp 9.79 ChemAxon pka_strongest_acidic 2.54 ChemAxon pka_strongest_basic 1.77 ChemAxon iupac [({[(2R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid ChemAxon average_mass 1028.1526 ChemAxon mono_mass 1027.529942025 ChemAxon smiles [H]\C(CC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)C1([H])O ChemAxon formula C50H83N3O15P2 ChemAxon inchi InChI=1S/C50H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h5,7,11,13,17-19,21-22,24,37-38,42-43,47-49,56-57H,3-4,6,8-10,12,14-16,20,23,25-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b7-5-,13-11-,19-17-,21-18-,24-22-/t42-,43-,47?,48-,49-/m1/s1 ChemAxon inchikey LIAVCDZTJPIMRK-CRKIPQFXSA-N ChemAxon polar_surface_area 264.26 ChemAxon refractivity 284.81 ChemAxon polarizability 112.02 ChemAxon rotatable_bond_count 43 ChemAxon acceptor_count 13 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1333207 Specdb::MsMs 1333208 Specdb::MsMs 1333209 Specdb::MsMs 1447444 Specdb::MsMs 1447445 Specdb::MsMs 1447446 All Tissues Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 BMDBP00078 CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase, mitochondrial Q2KJ28 PGS1 Enzyme BMDBP00079 Phosphatidate cytidylyltransferase 2 A0JNC1 CDS2 Enzyme