Record Information
Version1.0
Creation date2019-08-09 20:31:52 UTC
Update date2020-04-06 23:40:26 UTC
Primary IDFDB065204
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(i-13:0/18:0/0:0)
DescriptionDG(i-13:0/18:0/0:0) 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(i-13:0/18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-isotridecanoyl-2-octadecanoyl-sn-glycerolLipid Annotator, HMDB
DG(i-13:0/18:0/0:0)Lipid Annotator
DAG(i-13:0/18:0)Lipid Annotator, HMDB
Diacylglycerol(31:0)Lipid Annotator, HMDB
DAG(31:0)Lipid Annotator, HMDB
DiglycerideLipid Annotator, HMDB
Diacylglycerol(i-13:0/18:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
DG(31:0)Lipid Annotator, HMDB
DG(i-13:0/18:0)Lipid Annotator, HMDB
1-isotridecanoyl-2-stearoyl-sn-glycerolLipid Annotator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility2.3e-05 g/LALOGPS
logP9.62ALOGPS
logP11.4ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity163.05 m³·mol⁻¹ChemAxon
Polarizability72.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC34H66O5
IUPAC name(2S)-1-hydroxy-3-[(11-methyldodecanoyl)oxy]propan-2-yl octadecanoate
InChI IdentifierInChI=1S/C34H66O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-25-28-34(37)39-32(29-35)30-38-33(36)27-24-21-19-16-17-20-23-26-31(2)3/h31-32,35H,4-30H2,1-3H3/t32-/m0/s1
InChI KeySTCIDSUFESORHY-YTTGMZPUSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Average Molecular Weight554.897
Monoisotopic Molecular Weight554.491025225
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 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(i-13:0/18:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01bi-6921101000-ac88ac28791343271fe1Spectrum
Predicted GC-MSDG(i-13:0/18:0/0:0), "DG(i-13:0/18:0/0:0),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(i-13:0/18:0/0:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-661e7490c4a4f33750c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00du-0099090000-20f00545376168d40282Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0099090000-c09e0cd399c7188b77d7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-6ba60dd2741c679ba5aaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00du-0088090000-57dc8d5d1c0e9e53f02aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-0088090000-b3e004864444ed4e9239Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000090000-40ef0979f3418634589bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000090000-40ef0979f3418634589bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03do-0099010000-1c3cce9eebceb2d7c7d1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066u-3195050000-01b6526ad3d1aff9aba6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06dl-8692010000-98de505af2fcd3f7f510Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9321000000-0db89f785b5714fa39f2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0w30-0090040000-cea2d03adf964ed6ecdcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2193000000-3b6ceeeaf440f8909493Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ea-1590000000-cb54d4001b16dd23bf9fSpectrum
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