Showing metabocard for DG(20:3n9/0:0/18:4n3) (BMDB0096561)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:54:13 UTC
Update Date2020-04-22 18:58:54 UTC
BMDB IDBMDB0096561
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(20:3n9/0:0/18:4n3)
DescriptionDG(20:3n9/0:0/18:4n3) 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,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoic acidHMDB
Diacylglycerol(38:7)HMDB
DAG(20:3/0:0/18:4)HMDB
DAG(20:3W9/0:0/18:4W3)HMDB
DAG(20:3N9/0:0/18:4N3)HMDB
DG(38:7)HMDB
Diacylglycerol(20:3n9/0:0/18:4n3)HMDB
DAG(38:7)HMDB
Diacylglycerol(20:3W9/0:0/18:4W3)HMDB
DG(20:3W9/0:0/18:4W3)HMDB
DG(20:3/0:0/18:4)HMDB
Diacylglycerol(20:3/0:0/18:4)HMDB
DiacylglycerolHMDB
1-Meadoyl-3-stearidonoyl-sn-glycerolHMDB
1-(5Z,8Z,11Z-Eicosatrienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerolHMDB
DiglycerideHMDB
DG(20:3n9/0:0/18:4n3)Lipid Annotator
Chemical FormulaC41H66O5
Average Molecular Weight638.974
Monoisotopic Molecular Weight638.491025225
IUPAC Name(2S)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2S)-2-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C41H66O5/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/h6,8,12,14,17-19,21-22,24-25,27-28,30,39,42H,3-5,7,9-11,13,15-16,20,23,26,29,31-38H2,1-2H3/b8-6-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t39-/m0/s1
InChI KeyIQGQVTFMNSRJRB-NLJQANAJSA-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
logP8.71ALOGPS
logP12.14ChemAxon
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 Count33ChemAxon
Refractivity203.12 m³·mol⁻¹ChemAxon
Polarizability79.66 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 GC-MSPredicted GC-MS Spectrum - GC-MS ("DG(20:3n9/0:0/18:4n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1097005000-79d454f994fecd019437View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bu9-2094001000-214a9b9f34cdd805b7e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ces-0091110000-e070097c6fe787d49e6fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a70-0094002000-910dd87349c4289a9acbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1094000000-b2bdbcf2727cb9833aa5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3092000000-7dd8523ec9212d281ad7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-1135096000-331bcfe18b0a05f71467View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-3039020000-ea0a85c3392a6676f222View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2339010000-9791e323dccb6c7cc885View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0cei-3029003000-5de0e455148033b8b0b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-7179000000-1349661db8240cefc465View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-5194000000-2b0cfda7aaa4eabbd29dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056246
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098706
KNApSAcK IDNot Available
Chemspider ID74854596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801949
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available