Showing metabocard for DG(18:1n7/0:0/18:3n3) (BMDB0096506)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:49:41 UTC
Update Date2020-04-22 18:58:33 UTC
BMDB IDBMDB0096506
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:1n7/0:0/18:3n3)
DescriptionDG(18:1n7/0:0/18:3n3) 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
(2R)-2-Hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acidHMDB
DG(18:1W7/0:0/18:3W3)HMDB
DAG(18:1N7/0:0/18:3N3)HMDB
1-Vaccenoyl-3-a-linolenoyl-sn-glycerolHMDB
DG(36:4)HMDB
DiglycerideHMDB
Diacylglycerol(18:1n7/0:0/18:3n3)HMDB
DiacylglycerolHMDB
Diacylglycerol(36:4)HMDB
DAG(18:1/0:0/18:3)HMDB
DAG(18:1W7/0:0/18:3W3)HMDB
Diacylglycerol(18:1/0:0/18:3)HMDB
DAG(36:4)HMDB
Diacylglycerol(18:1W7/0:0/18:3W3)HMDB
1-(11Z-Octadecenoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerolHMDB
DG(18:1/0:0/18:3)HMDB
DG(18:1n7/0:0/18:3n3)Lipid Annotator
Chemical FormulaC39H68O5
Average Molecular Weight616.968
Monoisotopic Molecular Weight616.50667529
IUPAC Name(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(2R)-2-hydroxy-3-[(11Z)-octadec-11-enoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCC\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,37,40H,3-4,6,8-10,12,15,18,20-36H2,1-2H3/b7-5-,13-11-,16-14-,19-17-/t37-/m0/s1
InChI KeyXSXXAERQRSTKEZ-IPEYFSJXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassLineolic acids and derivatives
Direct ParentLineolic acids and derivatives
Alternative Parents
Substituents
  • Octadecanoid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • 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
logP9.8ALOGPS
logP12.33ChemAxon
logS-7.6ALOGPS
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 Count34ChemAxon
Refractivity190.57 m³·mol⁻¹ChemAxon
Polarizability79.36 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-6292302000-a520b45efaa0d703d67fView in MoNA
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(18:1n7/0:0/18:3n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1098027000-c131e0a6f0f53293a64fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rj-2095010000-8c257090cec5d705306dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1191200000-0441c3f018aaf15bf292View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-02ai-0091004000-3a74b3f753b492cdf87bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1091000000-c6e0747a5a2b5aa4ec53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06wi-2090000000-9e0f48e17fdf6671c8adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2039286000-78782ff8dbabaaa6b2deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2j-2359080000-27bd82a20b1b0f10712dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1339120000-2325caf14062ce20fef4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-2029005000-e86efb2931e40a6d407fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06dr-5069001000-d245ef83b02bd17378adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2091000000-a8ea01584a9599bf5a58View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056191
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098651
KNApSAcK IDNot Available
Chemspider ID74854546
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801900
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available