1.0 2016-09-30 23:28:23 UTC 2020-05-11 18:25:58 UTC BMDB0006995 BMDB06995 CDP-DG(18:1(9Z)/16:0) {[(2R,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}({[(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinate C46H83N3O15P2 980.1098 979.529942025 [({[(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-(hexadecanoyloxy)-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-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-18,33-34,38-39,43-45,52-53H,3-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b18-17-/t38-,39-,43?,44-,45-/m1/s1 KHISIACUGVAERS-KZFHUWLMSA-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 6.61 ALOGPS logs -5.31 ALOGPS logp 9.46 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-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid ChemAxon average_mass 980.1098 ChemAxon mono_mass 979.529942025 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)C1([H])O)OC(=O)CCCCCCCCCCCCCCC ChemAxon formula C46H83N3O15P2 ChemAxon inchi InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h17-18,33-34,38-39,43-45,52-53H,3-16,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b18-17-/t38-,39-,43?,44-,45-/m1/s1 ChemAxon inchikey KHISIACUGVAERS-KZFHUWLMSA-N ChemAxon polar_surface_area 264.26 ChemAxon refractivity 261.94 ChemAxon polarizability 106.94 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 25658 Specdb::MsMs 25659 Specdb::MsMs 25660 Specdb::MsMs 32216 Specdb::MsMs 32217 Specdb::MsMs 32218 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