Record Information
Version1.0
Creation date2019-08-09 22:56:01 UTC
Update date2020-04-06 23:40:32 UTC
Primary IDFDB066260
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(i-21:0/0:0/16:0)
DescriptionDG(i-21:0/0:0/16:0) 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. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1-isoheneicosanoyl-3-hexadecanoyl-sn-glycerolLipid Annotator, HMDB
DAG(37:0)Lipid Annotator, HMDB
DiglycerideLipid Annotator, HMDB
DG(37:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
1-isoheneicosanoyl-3-palmitoyl-sn-glycerolLipid Annotator, HMDB
DG(i-21:0/0:0/16:0)Lipid Annotator
DAG(i-21:0/0:0/16:0)Lipid Annotator, HMDB
Diacylglycerol(37:0)Lipid Annotator, HMDB
Diacylglycerol(i-21:0/0:0/16:0)Lipid Annotator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility1.6e-05 g/LALOGPS
logP10.36ALOGPS
logP14.07ChemAxon
logS-7.6ALOGPS
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 Count38ChemAxon
Refractivity190.65 m³·mol⁻¹ChemAxon
Polarizability86.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC40H78O5
IUPAC name(2S)-3-(hexadecanoyloxy)-2-hydroxypropyl 19-methylicosanoate
InChI IdentifierInChI=1S/C40H78O5/c1-4-5-6-7-8-9-10-14-18-21-24-27-30-33-39(42)44-35-38(41)36-45-40(43)34-31-28-25-22-19-16-13-11-12-15-17-20-23-26-29-32-37(2)3/h37-38,41H,4-36H2,1-3H3/t38-/m0/s1
InChI KeyFVDRPSPFOYLBSL-LHEWISCISA-N
Isomeric SMILES[H][C@](O)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
Average Molecular Weight639.059
Monoisotopic Molecular Weight638.584925612
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(i-21:0/0:0/16:0), TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(i-21:0/0:0/16:0), TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDG(i-21:0/0:0/16:0), "DG(i-21:0/0:0/16:0),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0037009000-ccdf9d89368e16cdaa12Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-3059001000-293d892ed17695a11930Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2289000000-4277038cd5e013cfd4f3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-5048019000-ee9f8c124d41edc17fecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9224022000-c9c86e117976e1a0f8a6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-9201000000-1be5bcb8365a2ec8ffa6Spectrum
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