Showing metabocard for DG(8:0/0:0/i-12:0) (BMDB0064178)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:38:57 UTC
Update Date2020-04-22 15:57:33 UTC
BMDB IDBMDB0064178
Secondary Accession Numbers
  • BMDB64178
Metabolite Identification
Common NameDG(8:0/0:0/i-12:0)
DescriptionDG(8:0/0:0/i-12:0) 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-Capryloyl-3-isododecanoyl-sn-glycerolHMDB
DAG(20:0)HMDB
DG(20:0)HMDB
1-Octanoyl-3-isododecanoyl-sn-glycerolHMDB
DAG(8:0/0:0/I-12:0)HMDB
Diacylglycerol(20:0)HMDB
DiglycerideHMDB
DiacylglycerolHMDB
Diacylglycerol(8:0/0:0/i-12:0)HMDB
DG(8:0/0:0/i-12:0)Lipid Annotator
Chemical FormulaC23H44O5
Average Molecular Weight400.6
Monoisotopic Molecular Weight400.318874517
IUPAC Name(2R)-2-hydroxy-3-(octanoyloxy)propyl 10-methylundecanoate
Traditional Name(2R)-2-hydroxy-3-(octanoyloxy)propyl 10-methylundecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI Identifier
InChI=1S/C23H44O5/c1-4-5-6-9-13-16-22(25)27-18-21(24)19-28-23(26)17-14-11-8-7-10-12-15-20(2)3/h20-21,24H,4-19H2,1-3H3/t21-/m1/s1
InChI KeyMRNBSHIYPLOYLZ-OAQYLSRUSA-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
logP6.68ALOGPS
logP6.51ChemAxon
logS-5.7ALOGPS
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 Count21ChemAxon
Refractivity112.43 m³·mol⁻¹ChemAxon
Polarizability50.16 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, Positivesplash10-0ads-9611100000-7d6533f086d7f309ed17View 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, Positivesplash10-0udi-4570900000-6f69f66c5f219e73b16eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a7j-9631000000-3e2c81ebb80a485f9dfeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-9200000000-56a185dc2f3774c19f6dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-3987000000-679e86bcf5df81b2bcb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0095-3921000000-f1898f97e1254af3d819View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-bf469b683f1c22dbf2d5View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092906
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064868
KNApSAcK IDNot Available
Chemspider ID59692104
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799348
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available