Showing metabocard for DG(20:3n9/0:0/20:2n6) (BMDB0096554)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:53:38 UTC
Update Date2020-04-22 18:58:51 UTC
BMDB IDBMDB0096554
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:3n9/0:0/20:2n6)
DescriptionDG(20:3n9/0:0/20:2n6) 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
(2S)-2-Hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (8Z,11Z)-icosa-5,8,11-trienoic acidHMDB
DiglycerideHMDB
Diacylglycerol(20:3W9/0:0/20:2W6)HMDB
1-Meadoyl-3-eicosadienoyl-sn-glycerolHMDB
DAG(20:3N9/0:0/20:2N6)HMDB
DAG(20:3/0:0/20:2)HMDB
Diacylglycerol(20:3/0:0/20:2)HMDB
DAG(40:5)HMDB
DG(40:5)HMDB
DAG(20:3W9/0:0/20:2W6)HMDB
DG(20:3/0:0/20:2)HMDB
DG(20:3W9/0:0/20:2W6)HMDB
Diacylglycerol(20:3n9/0:0/20:2n6)HMDB
Diacylglycerol(40:5)HMDB
1-(5Z,8Z,11Z-Eicosatrienoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerolHMDB
DiacylglycerolHMDB
DG(20:3n9/0:0/20:2n6)Lipid Annotator
Chemical FormulaC43H74O5
Average Molecular Weight671.06
Monoisotopic Molecular Weight670.553625483
IUPAC Name(2S)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-2-hydroxy-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C43H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,24,26,30,32,41,44H,3-10,12,14-16,21-23,25,27-29,31,33-40H2,1-2H3/b13-11-,19-17-,20-18-,26-24-,32-30-/t41-/m0/s1
InChI KeyIGVSZJYOSQMZTC-XASTUVSNSA-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
logP10.15ALOGPS
logP13.75ChemAxon
logS-7.8ALOGPS
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 Count37ChemAxon
Refractivity210.09 m³·mol⁻¹ChemAxon
Polarizability86.36 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 LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-1067009000-5fe699a01a668ec33228View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01oy-2095001000-d38517f4ef48b3310408View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ow-0291200000-db5e1b0d69cbbb6cb3bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ap0-0069005000-532683a88cd9580d7aa0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2059000000-0f65d3c31cbaad75aed9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-4097000000-d1f009c37bc77b70bf2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-5129068000-a5e42599e0b547b5a300View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-2059021000-3f55bb580ad45243c49aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1119000000-696f7566d441adb6315cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-2009004000-7cb8e677020c4439cdbcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0c0a-4039000000-fdae81f9c45208d3bd2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3039000000-15e096379cb6574c0d54View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056239
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098699
KNApSAcK IDNot Available
Chemspider ID74854589
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801942
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available