Showing metabocard for DG(18:0e/2:0/0:0) (BMDB0011147)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-10-03 18:13:36 UTC
Update Date2020-04-22 15:42:55 UTC
BMDB IDBMDB0011147
Secondary Accession Numbers
  • BMDB11147
Metabolite Identification
Common NameDG(18:0e/2:0/0:0)
DescriptionDG(O-18:0/2:0/0:0) 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(O-18:0/2:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Acetyl-1-octadecyl-sn-glycerolHMDB
DG(O-18:0/2:0/0:0)HMDB
(2S)-1-Hydroxy-3-(octadecyloxy)propan-2-yl acetic acidGenerator
Chemical FormulaC23H46O4
Average Molecular Weight386.6089
Monoisotopic Molecular Weight386.33960996
IUPAC Name(2S)-1-hydroxy-3-(octadecyloxy)propan-2-yl acetate
Traditional Name(2S)-1-hydroxy-3-(octadecyloxy)propan-2-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COCCCCCCCCCCCCCCCCCC)OC(C)=O
InChI Identifier
InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-23(20-24)27-22(2)25/h23-24H,3-21H2,1-2H3/t23-/m0/s1
InChI KeyHUQABGDIJUXLRG-QHCPKHFHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-alkyl,2-acylglycerols. These are glycerides consisting of two fatty acyl chains covalently bonded to a glycerol molecule at the 1- and 2-positions through an ether and an ester linkage, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1-alkyl,2-acylglycerols
Alternative Parents
Substituents
  • 1-alkyl,2-acylglycerol
  • Glycerol ether
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • 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
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.98ALOGPS
logP6.79ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity112.71 m³·mol⁻¹ChemAxon
Polarizability50.7 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, Positivesplash10-0udl-8941000000-8cb2d7a88d725caf4f5dView 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, Positivesplash10-0670-9627000000-7c9853a7a9d5588a20f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0690-9327000000-f5c7f9ffd36f8b2847cbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4m-9100000000-6da2d1afb6f7eded1236View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9023000000-79d41c80f28d5627b418View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9120000000-9b18161c5955799e631fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-f5a58325622853386dc9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0011147
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027922
KNApSAcK IDNot Available
Chemspider ID18558312
KEGG Compound IDC03820
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13341683
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available