Showing metabocard for DG(18:1n9/0:0/20:4n6) (BMDB0096521)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:50:54 UTC
Update Date2020-04-22 18:58:39 UTC
BMDB IDBMDB0096521
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:1n9/0:0/20:4n6)
DescriptionDG(18:1n9/0:0/20:4n6) 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
(2R)-2-Hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acidHMDB
DG(18:1W9/0:0/20:4W6)HMDB
DiglycerideHMDB
Diacylglycerol(18:1/0:0/20:4)HMDB
DAG(18:1W9/0:0/20:4W6)HMDB
DAG(18:1N9/0:0/20:4N6)HMDB
Diacylglycerol(18:1n9/0:0/20:4n6)HMDB
1-Oleoyl-3-arachidonoyl-sn-glycerolHMDB
DG(18:1/0:0/20:4)HMDB
DG(38:5)HMDB
DAG(38:5)HMDB
Diacylglycerol(38:5)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:1W9/0:0/20:4W6)HMDB
1-(9Z-Octadecenoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerolHMDB
DAG(18:1/0:0/20:4)HMDB
DG(18:1n9/0:0/20:4n6)Lipid Annotator
Chemical FormulaC41H70O5
Average Molecular Weight643.006
Monoisotopic Molecular Weight642.522325354
IUPAC Name(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C41H70O5/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/h11,13,17-19,21-22,24,28,30,39,42H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1
InChI KeyJTWQIPWOHKTYGW-XSMDNWERSA-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
logP9.88ALOGPS
logP12.86ChemAxon
logS-7.7ALOGPS
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 Count35ChemAxon
Refractivity200.89 m³·mol⁻¹ChemAxon
Polarizability82.64 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 (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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(18:1n9/0:0/20:4n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ku-1097005000-80ae27136929926a1b4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-2094010000-df9458cfa6a77a3b985aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-1090120000-f6e220abd919dd0911c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gwu-0094002000-42e5c70b54c612827d1aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0lz0-1094000000-91cf92b19620dd81937cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lz0-3092000000-4b029b9f615ba83339e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052o-1049036000-54b898d00755e6274aeeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ti-3159021000-8c4c7f0f2dcf557b128cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1149000000-98f99023ffedc9ee7dfbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-2029005000-f761c6c7e13db6b96dc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-022i-6079001000-7ddf9b1969435308c284View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-115i-5196000000-a0fe9d5b62ac9a860511View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056206
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098666
KNApSAcK IDNot Available
Chemspider ID74854559
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801913
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available