DG(12:0/20:1(13Z)/0:0) (YMDB12721)

Identification
YMDB IDYMDB12721
NameDG(12:0/20:1(13Z)/0:0)
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionDG(12:0/20:1(13Z)/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(12:0/20:1(13Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
CAS numberNot Available
WeightAverage: 566.908
Monoisotopic: 566.491025225
InChI KeyHRMAHDUVSCHNPF-BLACGIAASA-N
InChIInChI=1S/C35H66O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-12-10-8-6-4-2/h13-14,33,36H,3-12,15-32H2,1-2H3/b14-13-/t33-/m1/s1
IUPAC Name(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (13Z)-icos-13-enoate
Traditional IUPAC Name(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (13Z)-icos-13-enoate
Chemical FormulaC35H66O5
SMILES[H][C@@](CO)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC
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 acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • 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
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.0e-05 g/LALOGPS
logP9.82ALOGPS
logP11.64ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity168.82 m³·mol⁻¹ChemAxon
Polarizability74.6 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • Cytoplasm
  • Endoplasmic reticulum
Organoleptic PropertiesNot Available
SMPDB Pathways
Triacylglycerol metabolism TG(12:0/12:0/20:1(13Z))PW007661 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(12:0/14:0/20:1(13Z))PW007719 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(12:0/14:1(9Z)/20:1(13Z))PW007732 ThumbThumb?image type=greyscaleThumb?image type=simple
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0avi-0099040000-6ba60056a3ba85d57eb9JSpectraViewer
References
References:
  • Rattray JB, Schibeci A, Kidby DK. (1975). "Lipids of yeasts." Bacteriol Rev. 1975 Sep;39(3):197-231.240350
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI IDNot Available
HMDB IDNot Available
Pubchem Compound IDNot Available
Kegg IDNot Available
ChemSpider IDNot Available
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available