Showing metabocard for DG(14:0/0:0/20:0) (BMDB0096271)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:30:15 UTC
Update Date2020-04-22 18:57:04 UTC
BMDB IDBMDB0096271
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(14:0/0:0/20:0)
DescriptionDG(14:0/0:0/20:0) 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
DiglycerideHMDB
1-Myristoyl-3-arachidonyl-sn-glycerolHMDB
DiacylglycerolHMDB
DG(34:0)HMDB
DAG(14:0/0:0/20:0)HMDB
DAG(34:0)HMDB
Diacylglycerol(34:0)HMDB
1-Tetradecanoyl-3-eicosanoyl-sn-glycerolHMDB
Diacylglycerol(14:0/0:0/20:0)HMDB
(2R)-2-Hydroxy-3-(tetradecanoyloxy)propyl icosanoic acidHMDB
DG(14:0/0:0/20:0)Lipid Annotator
Chemical FormulaC37H72O5
Average Molecular Weight596.978
Monoisotopic Molecular Weight596.537975418
IUPAC Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl icosanoate
Traditional Name(2R)-2-hydroxy-3-(tetradecanoyloxy)propyl icosanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m1/s1
InChI KeyCHCMVIYQYAURFF-PGUFJCEWSA-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
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • 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
logP10.19ALOGPS
logP12.89ChemAxon
logS-7.5ALOGPS
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 Count36ChemAxon
Refractivity176.9 m³·mol⁻¹ChemAxon
Polarizability80.24 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, Positivesplash10-0hn4-7095676000-f0dca1630c8801136ef4View 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 (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(14:0/0:0/20:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0046090000-cc102a7483d2f22af433View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03mj-3096010000-b64269fdf3cff558f847View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvl-1294000000-1bdeb4beabd97587c80bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3163090000-17a36d593c2457c731d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-009b-9272060000-5dbd5d83d49c467c66e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9321000000-3332a351bb8360230a73View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055956
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098417
KNApSAcK IDNot Available
Chemspider ID59693204
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131800447
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available