Record Information
Version1.0
Creation date2019-08-09 20:07:27 UTC
Update date2020-04-06 23:40:24 UTC
Primary IDFDB065010
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(12:0/0:0/14:0)
DescriptionDG(14:0/12:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(14:0/12:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Diacylglycerol(12:0/0:0/14:0)Lipid Annotator, HMDB
Diacylglycerol(26:0)Lipid Annotator, HMDB
DAG(12:0/0:0/14:0)Lipid Annotator, HMDB
1-dodecanoyl-3-myristoyl-sn-glycerolLipid Annotator, HMDB
DiglycerideLipid Annotator, HMDB
DG(12:0/0:0/14:0)Lipid Annotator
DG(26:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
1-dodecanoyl-3-tetradecanoyl-sn-glycerolLipid Annotator, HMDB
DAG(26:0)Lipid Annotator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility4.2e-05 g/LALOGPS
logP8.76ALOGPS
logP9.34ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity140.09 m³·mol⁻¹ChemAxon
Polarizability63.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC29H56O5
IUPAC name(2R)-3-(dodecanoyloxy)-2-hydroxypropyl tetradecanoate
InChI IdentifierInChI=1S/C29H56O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-26-27(30)25-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h27,30H,3-26H2,1-2H3/t27-/m1/s1
InChI KeyUODDDZYTHJZBML-HHHXNRCGSA-N
Isomeric SMILES[H][C@@](O)(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
Classification
Description Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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(12:0/0:0/14:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01xc-7649750000-f600e148267bb1bb9772Spectrum
Predicted GC-MSDG(12:0/0:0/14:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(12:0/0:0/14:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2560900000-be5aa0399489d83f68f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07br-9870700000-8a22ae920593bedbef47Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9410000000-351ed2a1aee3a9dd2ac7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0271900000-28e18b60de69a7950787Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05cs-3490100000-516afe537e53d4b1ec7fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-1980000000-66c0e01d2f7230d01fb3Spectrum
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