DG(19:iso/14:0(3-OH)/0:0) (ECMDB24831) (M2MDB006948)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes (1)XML
Proteins (1)
Record Information
Version2.0
Creation Date2015-09-08 20:12:49 -0600
Update Date2015-09-14 11:20:15 -0600
Secondary Accession Numbers
  • ECMDB24831
Identification
Name:DG(19:iso/14:0(3-OH)/0:0)
DescriptionDG(19:iso/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(19:iso/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:C36H70O6
Weight:Average: 598.95
Monoisotopic: 598.517239974
InChI Key:MKHRCQQTSCNNOR-UHFFFAOYSA-N
InChI:InChI=1S/C36H70O6/c1-4-5-6-7-8-14-18-21-24-27-33(38)29-36(40)42-34(30-37)31-41-35(39)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-32(2)3/h32-34,37-38H,4-31H2,1-3H3
CAS number:Not Available
IUPAC Name:3-hydroxy-2-[(3-hydroxytetradecanoyl)oxy]propyl 17-methyloctadecanoate
Traditional IUPAC Name:3-hydroxy-2-[(3-hydroxytetradecanoyl)oxy]propyl 17-methyloctadecanoate
SMILES:CCCCCCCCCCCC(O)CC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,2-diacylglycerols
Alternative Parents
Substituents
  • 1,2-acyl-sn-glycerol
  • Fatty alcohol
  • Fatty acid ester
  • Beta-hydroxy acid
  • Fatty acyl
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 Solubility4.4e-05 g/LALOGPS
logP9.14ALOGPS
logP11.06ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)14.44ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity173.76 m³·mol⁻¹ChemAxon
Polarizability78.68 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations:Membrane
Reactions:
2 DG(19:iso/14:0(3-OH)/0:0) + Cytidine triphosphate + Hydrogen ion >2 CDP-DG(19:iso/14:0(3-OH)) + Pyrophosphate
SMPDB Pathways:
phospholipid biosynthesis (CL(19:iso/14:0(3-OH)/14:0/14:0))PW002002 ThumbThumb?image type=greyscaleThumb?image type=simple
phospholipid biosynthesis (CL(19:iso/14:0(3-OH)/19:iso/14:0(3-OH)))PW002004 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, Positivesplash10-001i-1195070000-31891fe28a2d1c441e42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0kcr-3394020000-537bc0a3d4dfbf825622View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a70-3961000000-2d5056f6a41f499202dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0093020000-77f248d342556ad3d0a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-1191000000-bfe7abbadac49aefeaf2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002e-3290000000-a79d10d5dd293e172df8View 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.