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DG(16:1(9Z)/19:0/0:0) (M2MDB006455)

Record Information
Version2.0
Creation Date2015-09-08 19:02:13 -0600
Update Date2015-12-09 14:08:35 -0700
Secondary Accession Numbers
  • ECMDB24338
Identification
Name:DG(16:1(9Z)/19:0/0:0)
DescriptionDG(16:1(9Z)/19:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(16:1(9Z)/19:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:
ValueSource
(2R)-3-[(9Z)-Hexadec-9-enoyloxy]-2-hydroxypropyl nonadecanoic acidGenerator
Chemical Formula:C38H72O5
Weight:Average: 608.989
Monoisotopic: 608.537975418
InChI Key:YFMYUYNLURJGEB-MHQXOEDOSA-N
InChI:InChI=1S/C38H72O5/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38(41)43-35-36(39)34-42-37(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,36,39H,3-13,15,17-35H2,1-2H3/b16-14-/t36-/m0/s1
CAS number:Not Available
IUPAC Name:(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl nonadecanoate
Traditional IUPAC Name:(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-hydroxypropyl nonadecanoate
SMILES:[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCC
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
State:Not Available
Charge:0
Melting point:Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
Water Solubility1.6e-05 g/LALOGPS
logP10.26ALOGPS
logP12.97ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity182.62 m³·mol⁻¹ChemAxon
Polarizability80.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
DG(16:1(9Z)/19:0/0:0) + Cytidine triphosphate + Hydrogen ion > CDP-DG(16:1(9Z)/19:0) + Pyrophosphate + Pyrophosphate
SMPDB Pathways:
phospholipid biosynthesis CL(16:1(9Z)/19:0cycv8c/14:0/16:1(9Z))PW001616 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG Pathways:Not Available
EcoCyc Pathways:Not Available
Concentrations
Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1096023000-6c85620be632ee8032a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06s9-3093020000-eb640e33704d18b74be2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2190220000-65983797bb0f3e1eb049View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zia-0091001000-3c3b32cba1b193b67fd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ug1-1091000000-e60509b7e9c98ba76883View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zia-2090000000-daacdb4439a1c7ac4e28View in MoNA
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
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available

Enzymes

Protein Details
1. Phosphatidate cytidylyltransferase
General function:
Involved in transferase activity, transferring phosphorus-containing groups
Specific function:
CTP + phosphatidate = diphosphate + CDP- diacylglycerol
Gene Name:
cdsA
Uniprot ID:
P0ABG1
Molecular weight:
31453
Reactions
CTP + phosphatidate = diphosphate + CDP-diacylglycerol.