Showing metabocard for DG(18:1n9/0:0/20:5n3) (BMDB0096528)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:51:33 UTC
Update Date2020-04-22 18:58:42 UTC
BMDB IDBMDB0096528
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:1n9/0:0/20:5n3)
DescriptionDG(18:1n9/0:0/20:5n3) 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,17Z)-icosa-5,8,11,14,17-pentaenoic acidHMDB
Diacylglycerol(18:1/0:0/20:5)HMDB
Diacylglycerol(18:1W9/0:0/20:5W3)HMDB
DAG(18:1/0:0/20:5)HMDB
DG(38:6)HMDB
DAG(18:1N9/0:0/20:5N3)HMDB
DG(18:1/0:0/20:5)HMDB
DAG(38:6)HMDB
DiglycerideHMDB
DAG(18:1W9/0:0/20:5W3)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:1n9/0:0/20:5n3)HMDB
1-Oleoyl-3-eicosapentaenoyl-sn-glycerolHMDB
DG(18:1W9/0:0/20:5W3)HMDB
1-(9Z-Octadecenoyl)-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerolHMDB
Diacylglycerol(38:6)HMDB
DG(18:1n9/0:0/20:5n3)Lipid Annotator
Chemical FormulaC41H68O5
Average Molecular Weight640.99
Monoisotopic Molecular Weight640.50667529
IUPAC Name(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
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/C\C=C/CC
InChI Identifier
InChI=1S/C41H68O5/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/h5,7,11,13,17-19,21-22,24,28,30,39,42H,3-4,6,8-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3/b7-5-,13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1
InChI KeyXINLQRONPJSODT-NNAOSHBTSA-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
logP9.3ALOGPS
logP12.5ChemAxon
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 Count34ChemAxon
Refractivity202 m³·mol⁻¹ChemAxon
Polarizability80.69 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(18:1n9/0:0/20:5n3),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05tu-1097005000-34b873860eeb1b9114b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-2094000000-e747edf7334ac7df098eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kr-1091020000-e5e95616797d9e28751bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f89-0094002000-cd48e2f58ae537e91049View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f89-1094000000-b8df82d29a0951155e70View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-3092000000-7c013d6920d14a27544bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052o-2039058000-73473207e41cc9162295View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05br-2169031000-023d56e3380426c32f0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0249000000-21e346c1215feab49dc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-2029003000-2638f81c852c43d02f41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05ar-6089001000-33d9cdc30f01b0dc3351View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lzi-4193000000-c5e441b546f0a20e7af1View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056213
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098673
KNApSAcK IDNot Available
Chemspider ID74854565
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801918
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available