Showing metabocard for DG(18:1n9/0:0/18:2n6) (BMDB0096517)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:50:35 UTC
Update Date2020-04-22 18:58:37 UTC
BMDB IDBMDB0096517
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:1n9/0:0/18:2n6)
DescriptionDG(18:1n9/0:0/18:2n6) 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-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoic acidHMDB
DiacylglycerolHMDB
1-Oleoyl-3-linoleoyl-sn-glycerolHMDB
Diacylglycerol(18:1n9/0:0/18:2n6)HMDB
DG(36:3)HMDB
DAG(36:3)HMDB
DG(18:1/0:0/18:2)HMDB
DAG(18:1N9/0:0/18:2N6)HMDB
DiglycerideHMDB
DAG(18:1/0:0/18:2)HMDB
Diacylglycerol(18:1W9/0:0/18:2W6)HMDB
DAG(18:1W9/0:0/18:2W6)HMDB
DG(18:1W9/0:0/18:2W6)HMDB
Diacylglycerol(18:1/0:0/18:2)HMDB
1-(9Z-Octadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
Diacylglycerol(36:3)HMDB
DG(18:1n9/0:0/18:2n6)Lipid Annotator
Chemical FormulaC40H72O5
Average Molecular Weight633.011
Monoisotopic Molecular Weight632.537975418
IUPAC Name(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
Traditional Name(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
InChI Identifier
InChI=1S/C40H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18-21,38,41H,3-12,14,16-17,22-37H2,1-2H3/b15-13-,20-18-,21-19-/t38-/m1/s1
InChI KeyJOJJIWNPSBTCRD-WIXDUPTASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassDiradylglycerols
Direct Parent1,3-diacylglycerols
Alternative Parents
Substituents
  • 1,3-acyl-sn-glycerol
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.24ALOGPS
logP13.14ChemAxon
logS-7.8ALOGPS
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 Count36ChemAxon
Refractivity194.05 m³·mol⁻¹ChemAxon
Polarizability82.24 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(18:1n9/0:0/18:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00m0-1039115000-8f3dfec837298ee06de5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-5379032000-26cba0246b910766da3eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pxr-6649010000-2f39931ea17747d48ba0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-053r-2059008000-78cdb53b24c9ea8fd394View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ei-4069001000-d500c815859c55f17ee0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0036-3091000000-af5e1d0506e21ff24e9eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056202
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098662
KNApSAcK IDNot Available
Chemspider ID74854556
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801910
PDB IDNot Available
ChEBI ID171696
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available