DG(16:1(9Z)/14:0(3-OH)/0:0) (ECMDB24797) (M2MDB006914)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes (1)XML
Proteins (1)
Record Information
Version2.0
Creation Date2015-09-08 20:10:07 -0600
Update Date2015-12-09 14:08:21 -0700
Secondary Accession Numbers
  • ECMDB24797
Identification
Name:DG(16:1(9Z)/14:0(3-OH)/0:0)
DescriptionDG(16:1(9Z)/14:0(3-OH)/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)/14:0(3-OH)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms:Not Available
Chemical Formula:C33H62O6
Weight:Average: 554.853
Monoisotopic: 554.454639716
InChI Key:PZQLSZIGHYFCLW-BLMZFMLHSA-N
InChI:InChI=1S/C33H62O6/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)38-28-31(35)29-39-33(37)27-30(34)25-23-21-19-17-12-10-8-6-4-2/h13-14,30-31,34-35H,3-12,15-29H2,1-2H3/b14-13-/t30?,31-/m0/s1
CAS number:Not Available
IUPAC Name:(2S)-2-hydroxy-3-[(3-hydroxytetradecanoyl)oxy]propyl (9Z)-hexadec-9-enoate
Traditional IUPAC Name:(2S)-2-hydroxy-3-[(3-hydroxytetradecanoyl)oxy]propyl (9Z)-hexadec-9-enoate
SMILES:[H][C@](O)(COC(=O)CCCCCCC\C=C/CCCCCC)COC(=O)CC(O)CCCCCCCCCCC
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 alcohol
  • Beta-hydroxy acid
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • 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 Solubility7.4e-05 g/LALOGPS
logP8.57ALOGPS
logP9.52ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity161.13 m³·mol⁻¹ChemAxon
Polarizability71.3 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
2 DG(16:1(9Z)/14:0(3-OH)/0:0) + Cytidine triphosphate + Hydrogen ion >2 CDP-DG(16:1(9Z)/14:0(3-OH)) + Pyrophosphate
SMPDB Pathways:
phospholipid biosynthesis (CL(16:1(9Z)/14:0(3-OH)/14:0/14:0))PW001957 ThumbThumb?image type=greyscaleThumb?image type=simple
phospholipid biosynthesis (CL(16:1(9Z)/14:0(3-OH)/16:1(9Z)/14:0(3-OH)))PW001958 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_2) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0294070000-04c453032b26964cc258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1493120000-9970730c92eb2b7e6377View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ard-1951300000-82f37a169f76c9785134View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ug0-0090020000-c44c33164620ab2ebf02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ug3-1190000000-594a1ca5bd1f0c9eca02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kbp-2390000000-ccb6b586835c73463909View 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.