Showing metabocard for DG(18:3(6Z,9Z,12Z)/18:0/0:0) (BMDB0007274)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:34:04 UTC
Update Date2020-05-11 18:29:50 UTC
BMDB IDBMDB0007274
Secondary Accession Numbers
  • BMDB07274
Metabolite Identification
Common NameDG(18:3(6Z,9Z,12Z)/18:0/0:0)
DescriptionDG(18:3(6Z,9Z,12Z)/18:0/0:0), also known as diacylglycerol or DAG(18:3/18:0), 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. Thus, DG(18:3(6Z,9Z,12Z)/18:0/0:0) is considered to be a diradylglycerol lipid molecule. DG(18:3(6Z,9Z,12Z)/18:0/0:0) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-g-Linolenoyl-2-stearoyl-sn-glycerolHMDB
1-gamma-Linolenoyl-2-stearoyl-sn-glycerolHMDB
DAG(18:3/18:0)HMDB
DAG(18:3N6/18:0)HMDB
DAG(18:3W6/18:0)HMDB
DAG(36:3)HMDB
DG(18:3/18:0)HMDB
DG(18:3N6/18:0)HMDB
DG(18:3W6/18:0)HMDB
DG(36:3)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:3/18:0)HMDB
Diacylglycerol(18:3n6/18:0)HMDB
Diacylglycerol(18:3W6/18:0)HMDB
Diacylglycerol(36:3)HMDB
DiglycerideHMDB
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-octadecanoyl-sn-glycerolHMDB
DG(18:3(6Z,9Z,12Z)/18:0/0:0)Lipid Annotator
Chemical FormulaC39H70O5
Average Molecular Weight618.9701
Monoisotopic Molecular Weight618.52232535
IUPAC Name(2S)-3-hydroxy-2-(octadecanoyloxy)propyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Traditional Namediacylglycerol
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC(=O)OC[C@]([H])(CO)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H70O5/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/h11,13,17,19,23,25,37,40H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3/b13-11-,19-17-,25-23-/t37-/m0/s1
InChI KeyZPHRNEDMZVPDPW-CBKFDAJOSA-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
logP10.14ALOGPS
logP12.7ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity189.45 m³·mol⁻¹ChemAxon
Polarizability79.54 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, Positivesplash10-07kr-4390305000-6aa49d8bf12649ba8f7eView 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(18:3(6Z,9Z,12Z)/18:0/0:0),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-8739cce7a1cf023acbb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7c-0009004000-89ab69e2bb962a6bebcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0009004000-122a6dbf337cd63da07cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014u-0129004000-4e253e624440bce6a652View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-4469002000-0772debae3c2fd6d2c22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00l6-9312000000-03517f8773036d159aceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000009000-643d38840e80b534f39cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000009000-643d38840e80b534f39cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-0009000000-408d13ba58bf20e8f4f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000009000-16faae87ea495f60500aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7c-0009004000-e471ed82e887b03390a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0009004000-99fb2386c4d130335aefView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-3049008000-7492111d7c74e2fdf9feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4096001000-3430c4aa8b6f94cdd922View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-3490000000-28683c89bf09be68e65aView 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 IDHMDB0007274
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024467
KNApSAcK IDNot Available
Chemspider ID24766024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478117
PDB IDNot Available
ChEBI ID89165
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available