Showing metabocard for DG(18:0/0:0/20:4n6) (BMDB0096367)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 15:38:21 UTC
Update Date2020-04-22 18:57:40 UTC
BMDB IDBMDB0096367
Secondary Accession NumbersNone
Metabolite Identification
Common NameDG(18:0/0:0/20:4n6)
DescriptionDG(18:0/0:0/20:4n6) 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
DG(18:0/0:0/20:4W6)HMDB
DAG(18:0/0:0/20:4N6)HMDB
DAG(18:0/0:0/20:4)HMDB
DG(38:4)HMDB
DiglycerideHMDB
Diacylglycerol(18:0/0:0/20:4)HMDB
DAG(38:4)HMDB
DiacylglycerolHMDB
Diacylglycerol(18:0/0:0/20:4W6)HMDB
DAG(18:0/0:0/20:4W6)HMDB
Diacylglycerol(18:0/0:0/20:4n6)HMDB
1-Stearoyl-3-arachidonoyl-sn-glycerolHMDB
Diacylglycerol(38:4)HMDB
1-Octadecanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerolHMDB
DG(18:0/0:0/20:4)HMDB
(2R)-2-Hydroxy-3-(octadecanoyloxy)propyl (5Z,8Z,14Z)-icosa-5,8,11,14-tetraenoic acidHMDB
DG(18:0/0:0/20:4n6)Lipid Annotator
Chemical FormulaC41H72O5
Average Molecular Weight645.022
Monoisotopic Molecular Weight644.537975418
IUPAC Name(2R)-2-hydroxy-3-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Traditional Name(2R)-2-hydroxy-3-(octadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C41H72O5/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/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1
InChI KeyAMRUKLMZDPPJNU-GSEBOFAUSA-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
logP10.2ALOGPS
logP13.22ChemAxon
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 Count36ChemAxon
Refractivity199.77 m³·mol⁻¹ChemAxon
Polarizability84.2 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(18:0/0:0/20:4n6),1TMS,#1" TMS) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02bn-1097005000-484d2fdd6bfe1f4c1d83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-2094011000-04db223965c130ba1428View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1091020000-c4f53ace6c2a68d5749eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0uyu-0094002000-03118e3f388c1566423aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kui-1094000000-22bb31ffee4a3981ed93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kui-3092000000-b530e09b7b55d76ac30aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-1019007000-50a1085a16a936afca42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0080-7089001000-48f48f7b6beb0baf76baView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-1010-5197000000-417e536457d7e8e26e17View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1067049000-4cfa46e68911fde5b2c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02di-4169031000-91473769a036e5c20c0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05r0-3239010000-46bf7d35540f0552fd3dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0056052
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB098512
KNApSAcK IDNot Available
Chemspider ID74854416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound117992833
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available