Showing metabocard for DG(14:0/0:0/8:0) (BMDB0064592)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:46:48 UTC
Update Date2020-04-22 16:00:11 UTC
BMDB IDBMDB0064592
Secondary Accession Numbers
  • BMDB64592
Metabolite Identification
Common NameDG(14:0/0:0/8:0)
DescriptionDG(14:0/0:0/8:0) 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-Tetradecanoyl-3-capryloyl-sn-glycerolHMDB
1-Myristoyl-3-octanoyl-sn-glycerolHMDB
Diacylglycerol(14:0/0:0/8:0)HMDB
Diacylglycerol(22:0)HMDB
DAG(14:0/0:0/8:0)HMDB
DiglycerideHMDB
DG(22:0)HMDB
DiacylglycerolHMDB
DAG(22:0)HMDB
DG(14:0/0:0/8:0)Lipid Annotator
Chemical FormulaC25H48O5
Average Molecular Weight428.654
Monoisotopic Molecular Weight428.350174646
IUPAC Name(2S)-2-hydroxy-3-(octanoyloxy)propyl tetradecanoate
Traditional Name(2S)-2-hydroxy-3-(octanoyloxy)propyl tetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C25H48O5/c1-3-5-7-9-10-11-12-13-14-16-18-20-25(28)30-22-23(26)21-29-24(27)19-17-15-8-6-4-2/h23,26H,3-22H2,1-2H3/t23-/m0/s1
InChI KeyICTUVQMQOBRFNI-QHCPKHFHSA-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
logP7.51ALOGPS
logP7.56ChemAxon
logS-6.5ALOGPS
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 Count24ChemAxon
Refractivity121.69 m³·mol⁻¹ChemAxon
Polarizability54.62 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, Positivesplash10-00b9-9743400000-4c3a8f02333bfcfbf6ecView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2270900000-87efe5a3d9a55ae9f2c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ri-9381200000-b9460dd4249ee66220f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9310000000-29dca375bf2ec7307627View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fb9-3695800000-7b404a1d1f7beb95d5ceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5791100000-e1f1984b9d28c550ba0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1940000000-59108d1acc44a145d625View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093320
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065281
KNApSAcK IDNot Available
Chemspider ID59694826
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799246
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available