Showing metabocard for DG(18:2n6/0:0/18:2n6) (BMDB0096597)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:57:09 UTC
Update Date2020-04-22 18:59:08 UTC
BMDB IDBMDB0096597
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:2n6/0:0/18:2n6)
DescriptionDG(18:2n6/0:0/18:2n6) 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
1-Linoleoyl-3-linoleoyl-sn-glycerolHMDB
Diacylglycerol(18:2n6/0:0/18:2n6)HMDB
DAG(18:2/0:0/18:2)HMDB
DG(36:4)HMDB
DG(18:2/0:0/18:2)HMDB
DiglycerideHMDB
Diacylglycerol(36:4)HMDB
DiacylglycerolHMDB
DAG(18:2W6/0:0/18:2W6)HMDB
DAG(36:4)HMDB
Diacylglycerol(18:2/0:0/18:2)HMDB
Diacylglycerol(18:2W6/0:0/18:2W6)HMDB
DG(18:2W6/0:0/18:2W6)HMDB
1-(9Z,12Z-Octadecadienoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerolHMDB
DAG(18:2N6/0:0/18:2N6)HMDB
DG(18:2n6/0:0/18:2n6)Lipid Annotator
2-Hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoic acidGenerator
Chemical FormulaC41H72O5
Average Molecular Weight645.0074
Monoisotopic Molecular Weight644.537975414
IUPAC Name2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
Traditional Name2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (9Z,12Z)-nonadeca-9,12-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
InChI Identifier
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-39(42)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,19-22,39,42H,3-12,17-18,23-38H2,1-2H3/b15-13-,16-14-,21-19-,22-20-
InChI KeyKVVIPLDQLGMPEV-KWXKLSQISA-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
logP10.1ALOGPS
logP13.22ChemAxon
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 Count36ChemAxon
Refractivity199.77 m³·mol⁻¹ChemAxon
Polarizability83.1 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(18:2n6/0:0/18:2n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ftb-0129045000-a66a3ffccead84f9e642View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fvi-2189052000-b23a51506e2f2601e8e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2439020000-a150b06b72ea63ac6a11View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-1029005000-1ddf572abab24de5ba3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fiu-4059000000-177045e201a5e0e76a48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-2092000000-904b7a7c908d33f7e597View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056282
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131766749
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available