Showing metabocard for DG(18:3n6/0:0/20:3n6) (BMDB0096613)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:58:27 UTC
Update Date2020-04-22 18:59:14 UTC
BMDB IDBMDB0096613
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:3n6/0:0/20:3n6)
DescriptionDG(18:3n6/0:0/20:3n6) 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
(2S)-2-Hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidHMDB
Diacylglycerol(38:6)HMDB
DAG(18:3W6/0:0/20:3W6)HMDB
DiglycerideHMDB
DAG(18:3N6/0:0/20:3N6)HMDB
DG(18:3/0:0/20:3)HMDB
DG(38:6)HMDB
DAG(38:6)HMDB
Diacylglycerol(18:3/0:0/20:3)HMDB
Diacylglycerol(18:3W6/0:0/20:3W6)HMDB
DAG(18:3/0:0/20:3)HMDB
DiacylglycerolHMDB
DG(18:3W6/0:0/20:3W6)HMDB
1-g-Linolenoyl-3-homo-g-linolenoyl-sn-glycerolHMDB
1-(6Z,9Z,12Z-Octadecatrienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerolHMDB
Diacylglycerol(18:3n6/0:0/20:3n6)HMDB
DG(18:3n6/0:0/20:3n6)Lipid Annotator
Chemical FormulaC41H68O5
Average Molecular Weight640.99
Monoisotopic Molecular Weight640.50667529
IUPAC Name(2S)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2S)-2-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21-22,24-25,27,39,42H,3-10,15-16,20,23,26,28-38H2,1-2H3/b13-11-,14-12-,19-17-,21-18-,24-22-,27-25-/t39-/m1/s1
InChI KeyMVVITPWSJGYMDP-HHDPSTOSSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as other hydroxyeicosapolyenoic acids. These are hydroxyeicosapolyenoic acids which do not belong to the Hydroxyeicosapentaenoic acids, the Hydroxyeicosatetraenoic acids, or the Hydroxyeicosatrienoic acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentOther hydroxyeicosapolyenoic acids
Alternative Parents
Substituents
  • Hydroxyeicosapolyenoic acid
  • 1,3-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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
logP9.25ALOGPS
logP12.5ChemAxon
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
Refractivity202 m³·mol⁻¹ChemAxon
Polarizability79.98 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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(18:3n6/0:0/20:3n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03e3-1098016000-3aeab688c5bfc4d2412aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-2094120000-9a536b94b2a9af19fe02View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ds-0091330000-041e6e89aeccc40c4906View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0094002000-aceda3a28d682cca14c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1094000000-8b0a0dc7c8d25d6c2e23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3092000000-7b4d79705d9bcb0844a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bu9-3019004000-7b8dcfa9c53918b9db67View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-5059000000-7fb7382e7d447b237409View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-5196000000-061afab0091a91c8ade0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-3335089000-a7cedfefdae208a66803View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2i-2049010000-c2b0afcbb346513d8003View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2459000000-e3bef6585022de2cdc16View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056298
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098758
KNApSAcK IDNot Available
Chemspider ID74854644
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801997
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available