Showing metabocard for DG(18:3n3/0:0/18:3n3) (BMDB0096681)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:03:56 UTC
Update Date2020-04-22 18:59:40 UTC
BMDB IDBMDB0096681
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:3n3/0:0/18:3n3)
DescriptionDG(18:3n3/0:0/18:3n3) 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
1,3-Di-(9Z,12Z,15Z)-octadecatrienoylglycerolChEBI
1.3-DilinoleninChEBI
DG[18:3(Omega-3)/0:0/18:3(omega-3)]ChEBI
Glyceryl 1,3-dilinoleneateChEBI
Glyceryl 1,3-dilinoleneic acidGenerator
Diacylglycerol(18:3W3/0:0/18:3W3)HMDB
DG(18:3/0:0/18:3)HMDB
DAG(18:3/0:0/18:3)HMDB
1-a-Linolenoyl-3-a-linolenoyl-sn-glycerolHMDB
DAG(18:3N3/0:0/18:3N3)HMDB
Diacylglycerol(18:3n3/0:0/18:3n3)HMDB
DiglycerideHMDB
Diacylglycerol(36:6)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:3/0:0/18:3)HMDB
DAG(18:3W3/0:0/18:3W3)HMDB
DG(18:3W3/0:0/18:3W3)HMDB
DG(36:6)HMDB
1-(9Z,12Z,15Z-Octadeatrienoyl)-3-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerolHMDB
DAG(36:6)HMDB
DG(18:3n3/0:0/18:3n3)Lipid Annotator
Chemical FormulaC39H64O5
Average Molecular Weight612.9225
Monoisotopic Molecular Weight612.475375158
IUPAC Name2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H]C(O)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C39H64O5/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/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-
InChI KeyNSOPGAYUGBZWHL-YTWBPVBXSA-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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • 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
logP8.63ALOGPS
logP11.61ChemAxon
logS-7.5ALOGPS
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 Count32ChemAxon
Refractivity192.8 m³·mol⁻¹ChemAxon
Polarizability77.26 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, Positivesplash10-02nl-9572204000-7c6c59f1250161a5f634View 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(18:3n3/0:0/18:3n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1097038000-2f0bc43d2a22feb3c4dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-3094020000-f25540926e5156005725View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02u0-1291110000-7cda045a16e1a8eea7eeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vi-0091004000-83a402b435863887f5f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-1091000000-648116c61fc518e9068bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2090000000-583e25f88723a398d0e8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-2039003000-90c3d09926c255d5e503View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cdr-4159000000-8f4a09636e36c2a02cdeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2091000000-796609d7bc3152710866View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-07vi-1002091000-33f288e24cf32272d1b0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2129030000-d9613a41c3187b20c72fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-1249000000-b86373b14c282dc22726View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056366
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 Compound45934043
PDB IDNot Available
ChEBI ID75852
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available