Showing metabocard for DG(20:1(11Z)/14:0/0:0) (BMDB0007385)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:36:17 UTC
Update Date2020-05-11 18:31:22 UTC
BMDB IDBMDB0007385
Secondary Accession Numbers
  • BMDB07385
Metabolite Identification
Common NameDG(20:1(11Z)/14:0/0:0)
DescriptionDG(20:1(11Z)/14:0/0:0) 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(20:1(11Z)/14:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Eicosenoyl-2-myristoyl-sn-glycerolHMDB
DAG(20:1/14:0)HMDB
DAG(20:1N9/14:0)HMDB
DAG(20:1W9/14:0)HMDB
DAG(34:1)HMDB
DG(20:1/14:0)HMDB
DG(20:1N9/14:0)HMDB
DG(20:1W9/14:0)HMDB
DG(34:1)HMDB
DiacylglycerolHMDB
Diacylglycerol(20:1/14:0)HMDB
Diacylglycerol(20:1n9/14:0)HMDB
Diacylglycerol(20:1W9/14:0)HMDB
Diacylglycerol(34:1)HMDB
DiglycerideHMDB
1-(11-Eicosenoyl)-2-tetradecanoyl-sn-glycerolHMDB
DG(20:1(11Z)/14:0/0:0)Lipid Annotator
Chemical FormulaC37H70O5
Average Molecular Weight594.9487
Monoisotopic Molecular Weight594.52232535
IUPAC Name(2S)-3-hydroxy-2-(tetradecanoyloxy)propyl (11Z)-icos-11-enoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-21-14-12-10-8-6-4-2/h16-17,35,38H,3-15,18-34H2,1-2H3/b17-16-/t35-/m0/s1
InChI KeyJXTPSPISHXPXCW-CEJFXXFTSA-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
  • 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
logP10.1ALOGPS
logP12.53ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity178.02 m³·mol⁻¹ChemAxon
Polarizability78.27 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, Positivesplash10-0fz3-6965556000-43a24e852f4c7fb037cbView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:1(11Z)/14:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-225d2aaf58bce54f763bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0179-0099071000-fa06f0f0969553371397View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tr-0099036000-93f1da7a844123b359fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-0049070000-b2fbfdbd6f0af360ef87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-2094010000-9adbb31dad731eec6349View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2294000000-d4eea192b39085a4154bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000009000-665e2e7dfdb7932c6210View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0179-0099071000-288787699f6f4419f693View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02tr-0099036000-11baa7f00c98fac68e80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000009000-d1dcc3e98924441c6a0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000009000-d1dcc3e98924441c6a0dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a50-0009000000-07dac1862710b86b88d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01rb-2591070000-b28e9670f21a76d8be9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3692010000-021c3e4a4754fa9c7e7cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03du-7962000000-b2f049dd2460f30d8f8cView 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 IDHMDB0007385
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024578
KNApSAcK IDNot Available
Chemspider ID24766109
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478201
PDB IDNot Available
ChEBI ID88944
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available