Record Information
Version1.0
Creation date2019-08-09 21:54:03 UTC
Update date2020-04-06 23:40:29 UTC
Primary IDFDB065786
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(i-17:0/i-19:0/0:0)
DescriptionDG(i-17:0/i-19:0/0:0) 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-17:0/i-19:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-isoheptadecanoyl-2-isononadecanoyl-sn-glycerolLipid Annotator, HMDB
DG(36:0)Lipid Annotator, HMDB
Diacylglycerol(i-17:0/i-19:0)Lipid Annotator, HMDB
DAG(36:0)Lipid Annotator, HMDB
Diacylglycerol(36:0)Lipid Annotator, HMDB
DG(i-17:0/i-19:0)Lipid Annotator, HMDB
DG(i-17:0/i-19:0/0:0)Lipid Annotator
DiglycerideLipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
DAG(i-17:0/i-19:0)Lipid Annotator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.8e-05 g/LALOGPS
logP10.04ALOGPS
logP13.47ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity186 m³·mol⁻¹ChemAxon
Polarizability82.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC39H76O5
IUPAC name(2S)-1-hydroxy-3-[(15-methylhexadecanoyl)oxy]propan-2-yl 17-methyloctadecanoate
InChI IdentifierInChI=1S/C39H76O5/c1-35(2)29-25-21-17-13-9-6-5-7-11-16-20-24-28-32-39(42)44-37(33-40)34-43-38(41)31-27-23-19-15-12-8-10-14-18-22-26-30-36(3)4/h35-37,40H,5-34H2,1-4H3/t37-/m0/s1
InChI KeyBWUDBSLPKQDOQX-QNGWXLTQSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
Average Molecular Weight625.032
Monoisotopic Molecular Weight624.569275547
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-17:0/i-19:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f89-9183567000-c3836274423fc7e16a40Spectrum
Predicted GC-MSDG(i-17:0/i-19:0/0:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(i-17:0/i-19:0/0:0), "DG(i-17:0/i-19:0/0:0),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-1093005000-59cc743c65b184ea6429Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-2093000000-b5b0f67734f62b3d5738Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gba-1191000000-889f180b2ded535f708dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-b7a4da88d31b5bcc2c45Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0009004000-59b9fa8b9f74c324e5c0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0009004000-f1bd8674b9f121b9725bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000009000-0c5603e78a419f79d9c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000009000-0c5603e78a419f79d9c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-0009000000-1f1bcda2470e373d3d07Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0560-1096005000-d51573bae2eb5d242193Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-3293001000-c257e3e5f2909dd058d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ai-9741000000-daa5bf0f24d169f0dd08Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-4f85695573a777cd0fb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0009004000-987530b0ff3ebdffb0f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a93-0009004000-e1637605d67b3010fffdSpectrum
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