Record Information
Version1.0
Creation date2019-08-09 20:04:50 UTC
Update date2020-04-06 23:40:24 UTC
Primary IDFDB064989
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(12:0/12:0/0:0)
Description1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0) belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, 1,2-diacyl-sn-glycerol (didodecanoyl, N-C12:0) is considered to be a diradylglycerol lipid molecule. 1,2-Diacyl-sn-glycerol (didodecanoyl, n-C12:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
DAG(12:0/12:0)Lipid Annotator, HMDB
DiglycerideLipid Annotator, HMDB
Diacylglycerol(12:0/12:0)Lipid Annotator, HMDB
DAG(24:0)Lipid Annotator, HMDB
DG(24:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
DG(12:0/12:0/0:0)Lipid Annotator
Diacylglycerol(24:0)Lipid Annotator, HMDB
1,2-didodecanoyl-rac-glycerolLipid Annotator, HMDB
DG(12:0/12:0)Lipid Annotator, HMDB
1,2-DilaurinMeSH, HMDB
rac-1,2-DidodecanoylglycerolMeSH, HMDB
1,2-DidodecanoylglycerolMeSH, HMDB
2,3-Dilauroyl-D-glycerolMeSH, HMDB
Racemic mixture OF 1,2-didodecanoylglycerolMeSH, HMDB
Glyceryl-dilaurateMeSH, HMDB
1,2-Didodecanoylglycerol, (S)-isomerMeSH, HMDB
1,2-Dilauroyl-sn-glycerolMeSH
Predicted Properties
PropertyValueSource
Water Solubility6.8e-05 g/LALOGPS
logP8.19ALOGPS
logP8.45ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity130.89 m³·mol⁻¹ChemAxon
Polarizability57.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC27H52O5
IUPAC name(2S)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl dodecanoate
InChI IdentifierInChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m0/s1
InChI KeyOQQOAWVKVDAJOI-VWLOTQADSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
Average Molecular Weight456.6988
Monoisotopic Molecular Weight456.381474774
Classification
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 Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDG(12:0/12:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-020r-7917630000-1c071b617668e0eedd76Spectrum
Predicted GC-MSDG(12:0/12:0/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(12:0/12:0/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-d3ce757c7d77e6c1be44Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0090900000-6ef2c93167204571eefaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0090900000-6e02300046f9f3d0ba35Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1490800000-18d42897aa4b538bb98fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-4972200000-8bf0dc177fbb992d3fe9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9520000000-a1bc798bac9b5758447bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-f4d3ed62660285fb1766Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000900000-f4d3ed62660285fb1766Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0090100000-d6418435e21ebeb07527Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-fe4ad345fcc9c1b96ae8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0080900000-2021c9c67a87211de23eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-0080900000-4a323f60ea8a1e7a9560Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-1540900000-e078ec43d41cb3157252Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-2970100000-af92add4600e0160c423Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0910000000-75918b523af3cd4255feSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference