Structural search and advanced query search is temporarily unavailable. We are working to fix this issue. Thank you for your support and patience.

Record Information
Version	2.0
Creation Date	2012-07-30 14:54:48 -0600
Update Date	2015-06-03 17:20:51 -0600
Secondary Accession Numbers	ECMDB21193
Identification
Name:	CDP-1,2-ditetradecanoylglycerol
Description	Cdp-1,2-ditetradecanoylglycerol 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)
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa0415708> Close
Synonyms:	Value Source 1,2-Dimyristoyl-sn-glycero-3-cytidine 5'-diphosphate ChEBI CDP-1,2-Dimyristoyl-sn-glycerol ChEBI CDP-1,2-Dimyristoylglycerol ChEBI CDP-1,2-Ditetradecanoyl-sn-glycerol ChEBI CDP-DG(14:0/14:0) ChEBI 1,2-Dimyristoyl-sn-glycero-3-cytidine 5'-diphosphoric acid Generator CDP-1,2-Ditetradecanoylglycerol ChEBI 1,2-Ditetradecanoyl-sn-glycero-3-cytidine 5'-diphosphoric acid Generator
Chemical Formula:	C40H73N3O15P2
Weight:	Average: 897.9662 Monoisotopic: 897.451691705
InChI Key:	ICFWXMWHAMIZGF-WNAWUNHNSA-N
InChI:	InChI=1S/C40H73N3O15P2/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/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1
CAS number:	Not Available
IUPAC Name:	[({[(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(tetradecanoyloxy)propoxy]phosphinic acid
Traditional IUPAC Name:	{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(tetradecanoyloxy)propoxyphosphinic acid
SMILES:	CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC
Chemical Taxonomy
Description	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.
Kingdom	Organic compounds
Super Class	Lipids and lipid-like molecules
Class	Glycerophospholipids
Sub Class	CDP-glycerols
Direct Parent	CDP-diacylglycerols
Alternative Parents	Pyrimidine ribonucleoside diphosphates Pyrophosphatidic acids Pentose phosphates Glycosylamines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Fatty acid esters Monoalkyl phosphates Pyrimidones Imidolactams Hydropyrimidines Dicarboxylic acids and derivatives Heteroaromatic compounds Tetrahydrofurans Secondary alcohols 1,2-diols Amino acids and derivatives Carboxylic acid esters Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Primary amines
Substituents	Cdp-diacylglycerol Pyrimidine ribonucleoside diphosphate Diacyl-glycerol-3-pyrophosphate Pentose phosphate Pentose-5-phosphate Glycosyl compound N-glycosyl compound Monosaccharide phosphate Organic pyrophosphate Pentose monosaccharide Aminopyrimidine Fatty acid ester Pyrimidone Monoalkyl phosphate Imidolactam Pyrimidine Fatty acyl Alkyl phosphate Phosphoric acid ester Dicarboxylic acid or derivatives Hydropyrimidine Organic phosphoric acid derivative Monosaccharide Tetrahydrofuran Heteroaromatic compound Secondary alcohol Amino acid or derivatives 1,2-diol Carboxylic acid ester Organoheterocyclic compound Azacycle Oxacycle Carboxylic acid derivative Alcohol Organonitrogen compound Organic nitrogen compound Organooxygen compound Amine Carbonyl group Primary amine Organic oxygen compound Organopnictogen compound Hydrocarbon derivative Organic oxide Aromatic heteromonocyclic compound
Molecular Framework	Aromatic heteromonocyclic compounds
External Descriptors	Not Available
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.018 g/L ALOGPS logP 4.87 ALOGPS logP 7.5 ChemAxon logS -4.7 ALOGPS pKa (Strongest Acidic) 1.86 ChemAxon pKa (Strongest Basic) -0.52 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 12 ChemAxon Hydrogen Donor Count 5 ChemAxon Polar Surface Area 263.27 Ų ChemAxon Rotatable Bond Count 38 ChemAxon Refractivity 221.81 m³·mol⁻¹ ChemAxon Polarizability 95.51 ų ChemAxon Number of Rings 2 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Membrane
Reactions:	Cytidine triphosphate + Hydrogen ion + PA(16:0/16:0) > CDP-1,2-ditetradecanoylglycerol + Pyrophosphate CDP-1,2-ditetradecanoylglycerol + Glycerol 3-phosphate > Cytidine monophosphate + Hydrogen ion + PGP(14:0/14:0) CDP-1,2-ditetradecanoylglycerol + L-Serine > Cytidine monophosphate + Hydrogen ion + PS(16:0/16:0) CDP-1,2-ditetradecanoylglycerol + Water > Cytidine monophosphate +2 Hydrogen ion + PA(16:0/16:0) 1,2-Diacyl-sn-glycerol (ditetradecanoyl, n-C14:0) + Cytidine triphosphate + Hydrogen ion > CDP-1,2-ditetradecanoylglycerol + Pyrophosphate 2 1,2-Diacyl-sn-glycerol (ditetradecanoyl, n-C14:0) + Cytidine triphosphate + Hydrogen ion >2 CDP-1,2-ditetradecanoylglycerol + Pyrophosphate CDP-1,2-ditetradecanoylglycerol + L-Serine + L-Serine > PS(14:0/14:0) + Cytidine monophosphate + Hydrogen ion + Cytidine monophosphate 2 CDP-1,2-ditetradecanoylglycerol + Glycerol 3-phosphate >2 PGP(14:0/14:0) + Cytidine monophosphate + Hydrogen ion + Cytidine monophosphate
SMPDB Pathways:	phospholipid biosynthesis (CL(10:0(3-OH)/17:0cycw7c/14:0/14:0)) PW001907 phospholipid biosynthesis (CL(10:0/17:0cycw7c/14:0/14:0)) PW001912 phospholipid biosynthesis (CL(14:0(3-OH)/17:0cycw7c/14:0/14:0)) PW001942
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-03di-0910001010-ecbb358e9af53e51dc7d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-03di-1910001000-73649d8e7309db38e43b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-03di-2920100000-bd5094fcbf7b39b66991 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a6r-0980004040-d3e651469b94517ac4bf View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-056r-4982303010-948dce304cc095395564 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-06vi-5911000000-33ab112a343594f46ffe View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	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
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 103211 HMDB ID Not Available Pubchem Compound ID 102515033 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available

Enzymes