MG(18:0/0:0/0:0) (YMDB13384)

Identification
YMDB IDYMDB13384
NameMG(18:0/0:0/0:0)
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMG(18:0/0:0/0:0) belongs to the family of monoradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at one fatty acyl group is attached. Their general formula is [R1]OCC(CO[R2])O[R3]. MG(18:0/0:0/0:0) is made up of one octadecanoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 3-Octadecanoyl-sn-glycerol
  • MG (0:0/0:0/18:0)
  • sn-3-Stearoyl monoglyceride
CAS numberNot Available
WeightAverage: 358.563
Monoisotopic: 358.308309832
InChI KeyVBICKXHEKHSIBG-HXUWFJFHSA-N
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3/t20-/m1/s1
IUPAC Name(2R)-2,3-dihydroxypropyl octadecanoate
Traditional IUPAC Name(2R)-2,3-dihydroxypropyl octadecanoate
Chemical FormulaC21H42O4
SMILES[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCC
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Primary alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP6.73ALOGPS
logP5.97ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity103.31 m³·mol⁻¹ChemAxon
Polarizability46.74 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(10:0/15:1(9Z)/18:0)PW007637 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/18:0/18:0)PW007704 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/18:0/18:1(9Z))PW007717 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/18:0/20:0)PW007750 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/18:0/22:0)PW007772 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, Positivesplash10-00ls-9003000000-c58c312a6a1f05f58f1cJSpectraViewer
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 ID75553
HMDB IDNot Available
Pubchem Compound ID15560611
Kegg IDNot Available
ChemSpider IDNot Available
FOODB IDNot Available
Wikipedia IDNot Available
BioCyc IDNot Available