MG(12:0/0:0/0:0) (YMDB13374)

Identification
YMDB IDYMDB13374
NameMG(12:0/0:0/0:0)
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
DescriptionMG(12:0/0:0/0:0) 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(12:0/0:0/0:0) is made up of one dodecanoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
  • 3-Dodecanoyl-sn-glycerol
  • MG (0:0/0:0/12:0)
CAS numberNot Available
WeightAverage: 274.3963
Monoisotopic: 274.214409448
InChI KeyARIWANIATODDMH-CQSZACIVSA-N
InChIInChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1
IUPAC Name(2R)-2,3-dihydroxypropyl dodecanoate
Traditional IUPAC Name(2R)-2,3-dihydroxypropyl dodecanoate
Chemical FormulaC15H30O4
SMILES[H][C@@](O)(CO)COC(=O)CCCCCCCCCCC
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 Solubility0.089 g/LALOGPS
logP3.84ALOGPS
logP3.3ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity75.7 m³·mol⁻¹ChemAxon
Polarizability33.72 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
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(10:0/12:0/12:0)PW007577 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/12:0/14:0)PW007580 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/12:0/14:1(9Z))PW007583 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/12:0/16:0)PW007585 ThumbThumb?image type=greyscaleThumb?image type=simple
Triacylglycerol metabolism TG(10:0/12:0/16:1(9Z))PW007589 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 (2 TMS) - 70eV, Positivesplash10-0zmi-9852100000-ca5e7bc8320920879918JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-18957555010d929fa1beJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-18957555010d929fa1beJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-14o6-0290000000-5b44218ba9b16697ddddJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-1b17a9a4ce71793b7edbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-1b17a9a4ce71793b7edbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9050000000-4d31a81a800a7992ad5bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05gi-9660000000-bbf440b28c3ddcc86e1dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-008c-9800000000-5d65d9cfd77a930eb807JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2900000000-b8c2887b3f8a653d889cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a7i-3890000000-798546e41efff94ae55bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7i-9420000000-fdcd45fa52c38ad9815cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-3491998438ed51f77ec3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-c63656e57d55fa52319cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0090000000-c63656e57d55fa52319cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pf0-0390000000-d105906d51f0db9000eaJSpectraViewer
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 ID75528
HMDB IDHMDB0072863
Pubchem Compound ID71598538
Kegg IDNot Available
ChemSpider IDNot Available
FOODB IDFDB044864
Wikipedia IDNot Available
BioCyc IDNot Available