Showing metabocard for DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0) (BMDB0007337)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:35:19 UTC
Update Date2020-05-11 18:30:42 UTC
BMDB IDBMDB0007337
Secondary Accession Numbers
  • BMDB07337
Metabolite Identification
Common NameDG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)
DescriptionDG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0) 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. DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Stearidonoyl-2-a-linolenoyl-sn-glycerolHMDB
1-Stearidonoyl-2-alpha-linolenoyl-sn-glycerolHMDB
DAG(18:4/18:3)HMDB
DAG(18:4N3/18:3N3)HMDB
DAG(18:4W3/18:3W3)HMDB
DAG(36:7)HMDB
DG(18:4/18:3)HMDB
DG(18:4N3/18:3N3)HMDB
DG(18:4W3/18:3W3)HMDB
DG(36:7)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:4/18:3)HMDB
Diacylglycerol(18:4n3/18:3n3)HMDB
Diacylglycerol(18:4W3/18:3W3)HMDB
Diacylglycerol(36:7)HMDB
DiglycerideHMDB
1-(6Z,9Z,12Z,15Z-Octadecatetraenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-sn-glycerolHMDB
DG(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0)Lipid Annotator
Chemical FormulaC39H62O5
Average Molecular Weight610.9066
Monoisotopic Molecular Weight610.459725094
IUPAC Name(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C39H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23,25,37,40H,3-4,9-10,15-16,21-22,24,26-36H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-/t37-/m0/s1
InChI KeyRKSUIYABXCMIDT-NSCDTNHQSA-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
  • 1,2-acyl-sn-glycerol
  • Diacylglycerol
  • Diradylglycerol
  • Fatty acid ester
  • Glycerolipid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Carbonyl group
  • Primary alcohol
  • 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
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.24ALOGPS
logP11.25ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity193.92 m³·mol⁻¹ChemAxon
Polarizability75.14 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, Positivesplash10-0aw9-5491514000-9404022d519a20608474View 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(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z)/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-9df7f7dd4679af62403cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0023-0009031000-d2db05920b4bac9cebeaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0049-0009003000-116a6ed825dd23b49f83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-1097008000-13f60cb9d06969f1ef22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05di-4094000000-11b8cff5f38b099e22e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-2090000000-a23161fa23a72f081dd2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1122093000-6716c6ad926a9d8cc7d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-4294040000-2cc5b03c58f24754f5cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03g0-1491000000-0043a499dcbfb53ab480View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000009000-3559a8789a479959c1c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000009000-3559a8789a479959c1c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0009000000-cde4f4609ce273dc86adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000009000-bce7212637845afaf154View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0023-0009031000-3548245616aae049772bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0049-0009003000-186ef4b9318c7f1dd8cbView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0007337
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024530
KNApSAcK IDNot Available
Chemspider ID24766074
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478166
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available