Showing metabocard for DG(10:0/0:0/8:0) (BMDB0064232)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:39:58 UTC
Update Date2020-04-22 15:57:54 UTC
BMDB IDBMDB0064232
Secondary Accession Numbers
  • BMDB64232
Metabolite Identification
Common NameDG(10:0/0:0/8:0)
DescriptionDG(10:0/0:0/8:0) 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.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Animal fats-3-capryloyl-sn-glycerolHMDB
DAG(10:0/0:0/8:0)HMDB
1-Decanoic acid-3-octanoyl-sn-glycerolHMDB
DiglycerideHMDB
Diacylglycerol(10:0/0:0/8:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:0)HMDB
DG(18:0)HMDB
DAG(18:0)HMDB
DG(10:0/0:0/8:0)Lipid Annotator
Chemical FormulaC21H40O5
Average Molecular Weight372.546
Monoisotopic Molecular Weight372.287574388
IUPAC Name(2S)-2-hydroxy-3-(octanoyloxy)propyl decanoate
Traditional Name(2S)-2-hydroxy-3-(octanoyloxy)propyl decanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC
InChI Identifier
InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-18-19(22)17-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3/t19-/m0/s1
InChI KeyAMRVOUCEFGMNBS-IBGZPJMESA-N
Chemical Taxonomy
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
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.88ALOGPS
logP5.78ChemAxon
logS-5.2ALOGPS
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 Count20ChemAxon
Refractivity103.28 m³·mol⁻¹ChemAxon
Polarizability46.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-004i-9824200000-209d522ba944f14f3122View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-3469000000-e312254c2bdbeb40e7d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-9741000000-de3882f3e5ad053abc88View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9200000000-24547f77e8943fca3bcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dj-3987000000-802e66fb94ab390a39c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-3931000000-2e197a1f8ca3bc26c737View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-5a8d991970c4ee9248c0View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092960
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064922
KNApSAcK IDNot Available
Chemspider ID34990997
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73416316
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available