Showing metabocard for TG(20:2n6/O-18:0/20:2n6) (BMDB0107349)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:19:45 UTC
Update Date2020-04-22 20:07:16 UTC
BMDB IDBMDB0107349
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/O-18:0/20:2n6)
DescriptionTG(20:2n6/O-18:0/20:2n6) 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(20:2n6/O-18:0/20:2n6) is made up of one 11Z,14Z-eicosadienoyl(R1), one octadecyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-octadecanyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Eicosadienoyl-2-stearyl-3-eicosadienoyl-glycerolHMDB
TAG(20:2/18:0/20:2)HMDB
TAG(20:2n6/18:0/20:2n6)HMDB
TAG(20:2W6/18:0/20:2W6)HMDB
TAG(58:4)HMDB
TG(20:2/18:0/20:2)HMDB
TG(20:2n6/18:0/20:2n6)HMDB
TG(20:2W6/18:0/20:2W6)HMDB
TG(58:4)HMDB
Tracylglycerol(20:2/18:0/20:2)HMDB
Tracylglycerol(20:2n6/18:0/20:2n6)HMDB
Tracylglycerol(20:2W6/18:0/20:2W6)HMDB
Tracylglycerol(58:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/o-18:0/20:2n6)Lipid Annotator
3-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (11Z)-icosa-11,14-dienoic acidGenerator
Chemical FormulaC61H112O5
Average Molecular Weight925.562
Monoisotopic Molecular Weight924.850976706
IUPAC Name3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H]C(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C61H112O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-57-59(64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)58-66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,59H,4-15,18,21-24,27,30-58H2,1-3H3/b19-16-,20-17-,28-25-,29-26-
InChI KeyHMPAWVATDNDSKT-XEUHHCTMSA-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
logP11.02ALOGPS
logP22.3ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity292.01 m³·mol⁻¹ChemAxon
Polarizability125.46 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, Positivesplash10-05r3-0092007017-886be11b8b1c99022047View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fdp-0092003220-97d8f2758b325d0449a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0090002220-291f7097d267711c0414View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05g0-0089006007-5a51c90268f9ec01f8fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0059002000-0355899a41805b777e0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1069000000-a3d48f52d395456222e5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-0009006003-24e68ddb1eaa5249c87aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0049003000-5e73b7582d74ce0a2212View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3019001000-c10c9e14ceea2347b911View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05r0-7324009556-10ccd4d538cf58a63f09View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0k9t-5120001960-c4c542f8fa9f5dfd220dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-4049002600-baea6379467f48c798d3View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053641
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 Compound131764281
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available