Identification
YMDB IDYMDB12821
NameDG(15:0/16:1(9Z)/0:0)
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionDG(15:0/16:1(9Z)/0:0) is an extremely weak basic (essentially neutral) compound (based on its pKa). DG(15:0/16:1(9Z)/0:0) may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
SynonymsNot Available
CAS numberNot Available
WeightAverage: 552.881
Monoisotopic: 552.475375161
InChI KeyIHIWKNWPECHDKE-RGOCUGCRSA-N
InChIInChI=1S/C34H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32(30-35)31-38-33(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,32,35H,3-12,14,16-31H2,1-2H3/b15-13-/t32-/m1/s1
IUPAC Name(2R)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate
Traditional IUPAC Name(2R)-1-hydroxy-3-(pentadecanoyloxy)propan-2-yl (9Z)-hexadec-9-enoate
Chemical FormulaC34H64O5
SMILES[H][C@@](CO)(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
Chemical Taxonomy
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility2.1e-05 g/LALOGPS
logP9.65ALOGPS
logP11.2ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity164.21 m³·mol⁻¹ChemAxon
Polarizability72.47 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(15:0/15:0/16:1(9Z))PW007727 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bta-0097030000-bc1e7aaa4639f83a85fbJSpectraViewer
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