Showing metabocard for TG(20:0/20:3n6/O-18:0) (BMDB0100262)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 00:01:16 UTC
Update Date2020-04-22 19:22:18 UTC
BMDB IDBMDB0100262
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:0/20:3n6/O-18:0)
DescriptionTG(20:0/20:3n6/O-18:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(20:0/20:3n6/O-18:0) is made up of one eicosanoyl(R1), one 8Z,11Z,14Z-eicosatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Arachidonyl-2-homo-g-linolenoyl-3-stearyl-glycerolHMDB
1-Eicosanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-3-octadecanyl-glycerolHMDB
TAG(20:0/20:3/18:0)HMDB
TAG(20:0/20:3n6/18:0)HMDB
TAG(20:0/20:3W6/18:0)HMDB
TAG(58:3)HMDB
TG(20:0/20:3/18:0)HMDB
TG(20:0/20:3n6/18:0)HMDB
TG(20:0/20:3W6/18:0)HMDB
TG(58:3)HMDB
Tracylglycerol(20:0/20:3/18:0)HMDB
Tracylglycerol(20:0/20:3n6/18:0)HMDB
Tracylglycerol(20:0/20:3W6/18:0)HMDB
Tracylglycerol(58:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:0/20:3n6/o-18:0)Lipid Annotator
(2R)-1-(Icosanoyloxy)-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoic acidGenerator
Chemical FormulaC61H114O5
Average Molecular Weight927.578
Monoisotopic Molecular Weight926.866626771
IUPAC Name(2R)-1-(icosanoyloxy)-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Traditional Name(2R)-1-(icosanoyloxy)-3-(octadecyloxy)propan-2-yl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C61H114O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,34,37,59H,4-16,18-19,21-25,27-28,30-33,35-36,38-58H2,1-3H3/b20-17-,29-26-,37-34-/t59-/m1/s1
InChI KeyXHJNGKVAWYWMEF-GZVBRPQDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP11.01ALOGPS
logP22.66ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity290.9 m³·mol⁻¹ChemAxon
Polarizability126.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ba-0062009015-d217c7254fc9f2606c7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v01-0093004220-c2c2685159cbbfa9f82fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0093003450-beefcf095855ff5c93e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0403-0089007005-ee2fb9d8319895a2f816View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0079003000-a47e91d70eb3747d2e35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-1079000000-f52cd3bf2f1bbca81b9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-0018018009-978fdd2632c3f00064b7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-07vi-0019004000-4ee0bfc2cef848f20a20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0019002000-38f42f3bb8bcdf7d8950View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-3110004049-7ac411e74d23443863f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9131001261-0984d25ac59723f18d0eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-5579102210-15e3691f2f954d432a0bView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0045970
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131756934
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available