Showing metabocard for DG(i-14:0/8:0/0:0) (BMDB0064593)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-04 16:46:49 UTC
Update Date2020-04-22 16:00:11 UTC
BMDB IDBMDB0064593
Secondary Accession Numbers
  • BMDB64593
Metabolite Identification
Common NameDG(i-14:0/8:0/0:0)
DescriptionDG(i-14:0/8:0/0:0) 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(i-14:0/8:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Isotetradecanoyl-2-capryloyl-sn-glycerolHMDB
DAG(I-14:0/8:0)HMDB
Diacylglycerol(22:0)HMDB
1-Isotetradecanoyl-2-octanoyl-sn-glycerolHMDB
Diacylglycerol(i-14:0/8:0)HMDB
DiglycerideHMDB
DG(22:0)HMDB
DiacylglycerolHMDB
DG(I-14:0/8:0)HMDB
DAG(22:0)HMDB
DG(i-14:0/8:0/0:0)Lipid Annotator
Chemical FormulaC25H48O5
Average Molecular Weight428.654
Monoisotopic Molecular Weight428.350174646
IUPAC Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 12-methyltridecanoate
Traditional Name(2S)-3-hydroxy-2-(octanoyloxy)propyl 12-methyltridecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C25H48O5/c1-4-5-6-11-16-19-25(28)30-23(20-26)21-29-24(27)18-15-13-10-8-7-9-12-14-17-22(2)3/h22-23,26H,4-21H2,1-3H3/t23-/m0/s1
InChI KeyHFGBRRQDHRYWIB-QHCPKHFHSA-N
Chemical Taxonomy
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
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
logP7.38ALOGPS
logP7.4ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity121.64 m³·mol⁻¹ChemAxon
Polarizability53.59 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, Positivesplash10-008i-9610200000-724ffce336ba064f8681View 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, Positivesplash10-0002-0000900000-250946eae5c5cc181e29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2r-0090400000-3985ed03456e00dac437View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue1-0090400000-af19d72942d2dfff469eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fb9-4782900000-6a50b273f474709169d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003i-9341000000-0c00d636fbfccff53f78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9300000000-7cd006a57b837aeb5fcbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000900000-10aeaa4b173306c1cf7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2r-0090400000-869af3fafc4049d54af1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue1-0090400000-12a27cd8e082f9261ad5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-4c8a6520a175e3513901View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-4c8a6520a175e3513901View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ai0-0197100000-e1c92145e8ca0f811714View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004l-1931300000-d1532e0c0d78fafd834cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3980000000-4ba979ca08315aed81c6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0980000000-0601c924feeeecb8ca72View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0093321
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB065282
KNApSAcK IDNot Available
Chemspider ID74858156
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131802268
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available