DG(15:1(9Z)/20:1(11Z)/0:0) (YMDB12892)

Identification
YMDB IDYMDB12892
NameDG(15:1(9Z)/20:1(11Z)/0:0)
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionDG(15:1(9Z)/20:1(11Z)/0:0) is an extremely weak basic (essentially neutral) compound (based on its pKa). DG(15:1(9Z)/20:1(11Z)/0:0) may be a unique S. cerevisiae (yeast) metabolite.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
CAS numberNot Available
WeightAverage: 606.973
Monoisotopic: 606.522325354
InChI KeyNCQJZULZHYGQQI-GDVOPVSPSA-N
InChIInChI=1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h12,14,17-18,36,39H,3-11,13,15-16,19-35H2,1-2H3/b14-12-,18-17-/t36-/m1/s1
IUPAC Name(2R)-1-hydroxy-3-[(9Z)-pentadec-9-enoyloxy]propan-2-yl (11Z)-icos-11-enoate
Traditional IUPAC Name(2R)-1-hydroxy-3-[(9Z)-pentadec-9-enoyloxy]propan-2-yl (11Z)-icos-11-enoate
Chemical FormulaC38H70O5
SMILES[H][C@@](CO)(COC(=O)CCCCCCC\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
Chemical Taxonomy
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility1.3e-05 g/LALOGPS
logP10.13ALOGPS
logP12.61ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity183.74 m³·mol⁻¹ChemAxon
Polarizability79.4 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 PathwaysNot Available
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, Positivesplash10-02ft-0039002000-60b206d898cbe7b09a24JSpectraViewer
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