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Showing Compound DG(10:0/10:0/0:0) (FDB064923)

Record Information
Version1.0
Creation date2019-08-09 19:56:25 UTC
Update date2020-04-06 23:40:24 UTC
Primary IDFDB064923
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(10:0/10:0/0:0)
DescriptionDG(10:0/10:0/0:0) 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(10:0/10:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,2-Di-O-decanoylglycerolChEBI
1,2-Didecanoyl-sn-glycerolChEBI
1,2-DidecanoylglycerolChEBI
sn-1,2-DidecanoylglycerolChEBI
1,2-Didecanoylglycerol, (S)-isomerHMDB
1,2-DicaprinHMDB
1,2-Didecanoylglycerol, (+-)-isomerHMDB
1,2-Dianimal fats-rac-glycerolHMDB
DAG(20:0)HMDB
Diacylglycerol(20:0)HMDB
Diacylglycerol(10:0/10:0)HMDB
DG(20:0)HMDB
DiglycerideHMDB
DG(10:0/10:0)HMDB
1,2-Didecanoic acid-rac-glycerolHMDB
DAG(10:0/10:0)HMDB
DiacylglycerolHMDB
DG(10:0/10:0/0:0)Lipid Annotator
Predicted Properties
PropertyValueSource
Water Solubility0.00062 g/LALOGPS
logP6.7ALOGPS
logP6.67ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity112.49 m³·mol⁻¹ChemAxon
Polarizability49.31 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H44O5
IUPAC name(2S)-1-(decanoyloxy)-3-hydroxypropan-2-yl decanoate
InChI IdentifierInChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1
InChI KeyGNSDEDOVXZDMKM-NRFANRHFSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
Average Molecular Weight400.5925
Monoisotopic Molecular Weight400.318874518
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(10:0/10:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0zg0-9828700000-3e1c1a745cbff01009f4Spectrum
Predicted GC-MSDG(10:0/10:0/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-35ae8110da37b9b25093Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-0096300000-678eaf84eb04c52b3f76Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-0091700000-29051b30a233577d9596Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-eeb8d9435091bdb4713eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-0096300000-2930571a6adb430d5199Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-0091700000-4df1a1ce569345ab7945Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ufr-1592700000-17b54e859febdcdee33dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-3951000000-bc2e46579926d1ac5149Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9520000000-9ad18556857d77f6edc4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000900000-fde0860d0080f12635d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000900000-fde0860d0080f12635d3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0190100000-2045c3b9915f1e28e43eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1549000000-4bb576b4ab9201e9e51bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dj-1930000000-6688e6d56f9248335ba1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-f4547df0afc055c37419Spectrum
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