Showing metabocard for DG(8:0/0:0/i-14:0) (BMDB0064188)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:39:08 UTC
Update Date2020-04-22 15:57:37 UTC
BMDB IDBMDB0064188
Secondary Accession Numbers
  • BMDB64188
Metabolite Identification
Common NameDG(8:0/0:0/i-14:0)
DescriptionDG(8:0/0:0/i-14:0) 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-isotetradecanoyl-sn-glycerolHMDB
Diacylglycerol(22:0)HMDB
DiglycerideHMDB
1-Octanoyl-3-isotetradecanoyl-sn-glycerolHMDB
DG(22:0)HMDB
DiacylglycerolHMDB
Diacylglycerol(8:0/0:0/i-14:0)HMDB
DAG(22:0)HMDB
DAG(8:0/0:0/I-14:0)HMDB
DG(8:0/0:0/i-14:0)Lipid Annotator
Chemical FormulaC25H48O5
Average Molecular Weight428.654
Monoisotopic Molecular Weight428.350174646
IUPAC Name(2R)-2-hydroxy-3-(octanoyloxy)propyl 12-methyltridecanoate
Traditional Name(2R)-2-hydroxy-3-(octanoyloxy)propyl 12-methyltridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C25H48O5/c1-4-5-6-11-15-18-24(27)29-20-23(26)21-30-25(28)19-16-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m1/s1
InChI KeyZGZIVASEXSNNTA-HSZRJFAPSA-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
logP7.42ALOGPS
logP7.4ChemAxon
logS-6.2ALOGPS
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 Count23ChemAxon
Refractivity121.64 m³·mol⁻¹ChemAxon
Polarizability54.41 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, Positivesplash10-00gs-9511200000-45ffe91ffe0940c808a9View 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, Negativesplash10-0fb9-3695800000-8eee869b390f730e3a35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-5791100000-85ed0324bd5d6c558723View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0940000000-98f3314484e95bb17925View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-5370900000-51bb160762f56edc7ea1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ri-9251100000-60dbb3beb5fb1ab8a4a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-9200000000-7238bb1adb312b5bc791View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0092916
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB064878
KNApSAcK IDNot Available
Chemspider ID59692398
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131799643
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available