Showing metabocard for DG(20:0/18:1(9Z)/0:0) (BMDB0007363)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:35:51 UTC
Update Date2020-05-11 18:31:04 UTC
BMDB IDBMDB0007363
Secondary Accession Numbers
  • BMDB07363
Metabolite Identification
Common NameDG(20:0/18:1(9Z)/0:0)
DescriptionDG(20:0/18:1(9Z)/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(20:0/18:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Eicosanoyl-2-(9Z)-octadecenoyl-sn-glycerolChEBI
DG (20:0/18:1(N-9)/0:0)ChEBI
DiglycerideLipid Annotator, HMDB
DG(20:0/18:1(9Z)/0:0)Lipid Annotator
Diacylglycerol(38:1)Lipid Annotator, HMDB
DAG(20:0/18:1)Lipid Annotator, HMDB
DAG(38:1)Lipid Annotator, HMDB
DG(20:0/18:1)Lipid Annotator, HMDB
1-arachidonyl-2-oleoyl-sn-glycerolLipid Annotator, HMDB
DiacylglycerolLipid Annotator, HMDB
DG(38:1)Lipid Annotator, HMDB
1-eicosanoyl-2-(9Z-octadecenoyl)-sn-glycerolLipid Annotator, HMDB
Diacylglycerol(20:0/18:1)Lipid Annotator, HMDB
Chemical FormulaC41H78O5
Average Molecular Weight651.055
Monoisotopic Molecular Weight650.584925606
IUPAC Name(2S)-3-hydroxy-2-[(9Z)-octadec-9-enoyloxy]propyl icosanoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39,42H,3-17,19-20,22-38H2,1-2H3/b21-18-/t39-/m0/s1
InChI KeyOTBWOSZDBGKQNH-WRDQRZSUSA-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
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
logP10.53ALOGPS
logP14.31ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity196.42 m³·mol⁻¹ChemAxon
Polarizability86.74 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 (TMS_1_1) - 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(20:0/18:1(9Z)/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-41a111147518b48db160View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015i-0009004000-a5242451bb4fef9db856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0009004000-bd36a28b3953d66a6196View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000009000-4127af242e0db0c15575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000009000-4127af242e0db0c15575View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03do-0009000000-87efa7498b2c3d7f625bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1047009000-95c1dcd958fed66f3623View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2039000000-fc6b1ddda0c881ffd4feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08gl-2295000000-0f23ea6fa9b4bb974eaeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-9359ef56bc4c032da2a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015i-0009004000-2eb55696dc43fc022f3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-0009004000-636bdc6c213e6ce84368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-1196007000-258499d6aeb59c736b97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1393001000-a097abc955d09229f274View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-5975000000-059b9eca68c212d78697View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0007363
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024556
KNApSAcK IDNot Available
Chemspider ID24766099
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478191
PDB IDNot Available
ChEBI ID75470
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available