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Showing Compound DG(8:0/a-13:0/0:0) (FDB064873)

Record Information
Version1.0
Creation date2019-08-09 19:49:52 UTC
Update date2020-04-06 23:40:24 UTC
Primary IDFDB064873
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(8:0/a-13:0/0:0)
DescriptionDG(8:0/a-13:0/0:0) 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(8:0/a-13:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-capryloyl-2-anteisotridecanoyl-sn-glycerolSMPDB, HMDB
DG(8:0/a-13:0)SMPDB, HMDB
DG(21:0)SMPDB, HMDB
Dag(8:0/a-13:0)SMPDB, HMDB
Dag(21:0)SMPDB, HMDB
Diacylglycerol(8:0/a-13:0)SMPDB, HMDB
Diacylglycerol(21:0)SMPDB, HMDB
DiacylglycerolSMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(8:0/a-13:0/0:0)SMPDB
1-octanoyl-2-anteisotridecanoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-(octanoyloxy)propan-2-yl 10-methyldodecanoic acidGenerator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility0.00047 g/LALOGPS
logP7.05ALOGPS
logP6.96ChemAxon
logS-5.9ALOGPS
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
Refractivity117.04 m³·mol⁻¹ChemAxon
Polarizability51.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC24H46O5
IUPAC name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl 10-methyldodecanoate
InChI IdentifierInChI=1S/C24H46O5/c1-4-6-7-10-14-17-23(26)28-20-22(19-25)29-24(27)18-15-12-9-8-11-13-16-21(3)5-2/h21-22,25H,4-20H2,1-3H3/t21?,22-/m0/s1
InChI KeyHMXRXOXNFHVCIP-KEKNWZKVSA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCC(C)CC
Average Molecular Weight414.627
Monoisotopic Molecular Weight414.334524581
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
Disposition

Source:

Physico-Chemical Properties
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(8:0/a-13:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00y0-9812200000-cfbb80bc7826365b1501Spectrum
Predicted GC-MSDG(8:0/a-13:0/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-035be37ff60bf933504a2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ur1-0093100000-a3a811255bbf3ae57d402017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0urr-0090300000-c2c1bf57648ae371b9af2017-10-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000900000-f3e568f71cbd270530772021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ur1-0093100000-81dfeaac930fe06315a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0urr-0090300000-37b40915b68324e9c9262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-2c2c47cff217c1c9566d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000900000-2c2c47cff217c1c9566d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00do-0090000000-bdedc028eaaea19f514f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00r2-2981400000-ad3d6681aeb2cfa544d52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0092-4930000000-1fb59c852e3120d19ed72021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6s-9400000000-1faa2c7c6313ff3717882021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2590600000-e4d95bd6457440c8a6972021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0096-3960000000-1a5f932651c5e314d3182021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0910000000-b9cb11ee5ba232834c542021-09-25View Spectrum
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