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Showing Compound DG(8:0/18:0/0:0) (FDB064895)

Record Information
Version1.0
Creation date2019-08-09 19:52:53 UTC
Update date2020-04-06 23:40:24 UTC
Primary IDFDB064895
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDG(8:0/18:0/0:0)
DescriptionDG(8:0/18:0/0:0) 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(8:0/18:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1-capryloyl-2-stearoyl-sn-glycerol SMPDB, HMDB
DG(26:0) SMPDB, HMDB
Dag(8:0/18:0/0:0) SMPDB, HMDB
Dag(26:0) SMPDB, HMDB
Diacylglycerol(8:0/18:0/0:0) SMPDB, HMDB
Diacylglycerol(26:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(8:0/18:0/0:0)SMPDB
1-capryloyl-2-octadecanoyl-sn-glycerolLipid Annotator, HMDB
DAG(26:0)Lipid Annotator
Diacylglycerol(26:0)Lipid Annotator
DG(8:0/18:0)Lipid Annotator, HMDB
Diacylglycerol(8:0/18:0)Lipid Annotator, HMDB
DG(26:0)Lipid Annotator
DiacylglycerolLipid Annotator
DAG(8:0/18:0)Lipid Annotator, HMDB
1-octanoyl-2-stearoyl-sn-glycerolLipid Annotator, HMDB
(2S)-1-Hydroxy-3-(octanoyloxy)propan-2-yl octadecanoic acidGenerator, HMDB
Predicted Properties
PropertyValueSource
Water Solubility3.8e-05 g/LALOGPS
logP8.82ALOGPS
logP9.34ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity140.09 m³·mol⁻¹ChemAxon
Polarizability62.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC29H56O5
IUPAC name(2S)-1-hydroxy-3-(octanoyloxy)propan-2-yl octadecanoate
InChI IdentifierInChI=1S/C29H56O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-8-6-4-2/h27,30H,3-26H2,1-2H3/t27-/m0/s1
InChI KeyLXZPDGPEMPLRJJ-MHZLTWQESA-N
Isomeric SMILES[H][C@](CO)(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Average Molecular Weight484.762
Monoisotopic Molecular Weight484.412774903
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 - 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(8:0/18:0/0:0), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00tu-9872550000-34c61fce9141a2ab54b8Spectrum
Predicted GC-MSDG(8:0/18:0/0:0), non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-750d6142c24d0f90ad88Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0099710000-c42775ecc857e528bfbdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0099360000-f7566f54a031e862b9cdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000090000-29fe35fa797afe8d3e62Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0099710000-a8829e701eaa625ab5f0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-0099360000-714f33963b8cf173df82Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-3592700000-14d0da699ee035e797ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0036-3944000000-e583ff20516dd5801b8dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0920000000-0efc648c0a341f61c383Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014u-1196500000-2668749c4cc435048ecaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-3594100000-92ed1d7b8a63de9f5dd7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar1-9420000000-b2bd4bb0a7c2f2f7c3d9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000090000-08646752da5440d3c87eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03r0-0179010000-d9e4d006dc4ed0e5d7bbSpectrum
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