Showing metabocard for DG(18:1(11Z)/14:1(9Z)/0:0) (BMDB0007183)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:32:14 UTC
Update Date2020-05-11 18:28:34 UTC
BMDB IDBMDB0007183
Secondary Accession Numbers
  • BMDB07183
Metabolite Identification
Common NameDG(18:1(11Z)/14:1(9Z)/0:0)
DescriptionDG(18:1(11Z)/14:1(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(18:1(11Z)/14:1(9Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Vaccenoyl-2-myristoleoyl-sn-glycerolHMDB
DAG(18:1/14:1)HMDB
DAG(18:1N7/14:1N5)HMDB
DAG(18:1W7/14:1W5)HMDB
DAG(32:2)HMDB
DG(18:1/14:1)HMDB
DG(18:1N7/14:1N5)HMDB
DG(18:1W7/14:1W5)HMDB
DG(32:2)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:1/14:1)HMDB
Diacylglycerol(18:1n7/14:1n5)HMDB
Diacylglycerol(18:1W7/14:1W5)HMDB
Diacylglycerol(32:2)HMDB
DiglycerideHMDB
1-(11Z-Octadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycerolHMDB
DG(18:1(11Z)/14:1(9Z)/0:0)Lipid Annotator
Chemical FormulaC35H64O5
Average Molecular Weight564.8797
Monoisotopic Molecular Weight564.475375158
IUPAC Name(2S)-3-hydroxy-2-[(9Z)-tetradec-9-enoyloxy]propyl (11Z)-octadec-11-enoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCC
InChI Identifier
InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h10,12-13,15,33,36H,3-9,11,14,16-32H2,1-2H3/b12-10-,15-13-/t33-/m0/s1
InChI KeyDYCDNJCBFMRHHF-HEMZHSSGSA-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
logP9.63ALOGPS
logP11.28ChemAxon
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 Count32ChemAxon
Refractivity169.93 m³·mol⁻¹ChemAxon
Polarizability72.43 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, Positivesplash10-00dr-8493764000-21d25116256ead156b05View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(18:1(11Z)/14:1(9Z)/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, Positivesplash10-001i-0000090000-51d305f10f90afe4eb07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001s-0099090000-b702d206d80484f37ea3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0099090000-05fb6b06e23a55bcb421View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000090000-ec1b73afc18d0387d07fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000090000-ec1b73afc18d0387d07fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-0009000000-361f690dc37d38f5335eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-1092070000-fbef5a51e074894fc8daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01z9-2091000000-47d5a6b4809cc9871e10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06ur-1390000000-95b245ed6cfea98337c2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000090000-279f8e7a1315590373dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001s-0088090000-d7313e8c493f5ee55ad3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0088090000-e5bbd8080d56f2cb22eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066s-5592380000-adbbde9c4f372ff29b4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8691010000-0dfb32e7dd42f676dfd3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9461000000-b45d56bf23f8c445742aView 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 IDHMDB0007183
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024377
KNApSAcK IDNot Available
Chemspider ID24765963
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478058
PDB IDNot Available
ChEBI ID88368
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available