Showing metabocard for TG(20:1(11Z)/20:2n6/22:1(13Z)) (BMDB0104464)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:31:55 UTC
Update Date2020-05-20 22:46:31 UTC
BMDB IDBMDB0104464
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/20:2n6/22:1(13Z))
DescriptionTG(20:1(11Z)/20:2n6/22:1(13Z)) 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(20:1(11Z)/20:2n6/22:1(13Z)) is made up of one 11Z-eicosenoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 13Z-docosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(13Z-docosenoyl)-glycerolHMDB
1-Eicosenoyl-2-eicosadienoyl-3-erucoyl-glycerolHMDB
TAG(20:1/20:2/22:1)HMDB
TAG(20:1/20:2n6/22:1)HMDB
TAG(20:1/20:2W6/22:1)HMDB
TAG(62:4)HMDB
TG(20:1/20:2/22:1)HMDB
TG(20:1/20:2n6/22:1)HMDB
TG(20:1/20:2W6/22:1)HMDB
TG(62:4)HMDB
Tracylglycerol(20:1/20:2/22:1)HMDB
Tracylglycerol(20:1/20:2n6/22:1)HMDB
Tracylglycerol(20:1/20:2W6/22:1)HMDB
Tracylglycerol(62:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1n9/20:2n6/22:1n9)HMDB
TG(20:1W9/20:2W6/22:1W9)HMDB
Tag(20:1(11Z)/20:2(11Z,14Z)/22:1(13Z))HMDB
Tag(20:1n9/20:2n6/22:1n9)HMDB
Tag(20:1W9/20:2W6/22:1W9)HMDB
Triacylglycerol(20:1(11Z)/20:2(11Z,14Z)/22:1(13Z))HMDB
Triacylglycerol(20:1/20:2/22:1)HMDB
Triacylglycerol(20:1n9/20:2n6/22:1n9)HMDB
Triacylglycerol(20:1W9/20:2W6/22:1W9)HMDB
Triacylglycerol(62:4)HMDB
TG(20:1(11Z)/20:2(11Z,14Z)/22:1(13Z))HMDB
TG(20:1(11Z)/20:2n6/22:1(13Z))Lipid Annotator
Chemical FormulaC65H118O6
Average Molecular Weight995.653
Monoisotopic Molecular Weight994.89284152
IUPAC Name(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (13Z)-docos-13-enoate
Traditional Name(2R)-3-[(11Z)-icos-11-enoyloxy]-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,62H,4-17,19-20,22-24,31-61H2,1-3H3/b21-18-,28-25-,29-26-,30-27-/t62-/m0/s1
InChI KeyVKUQGVWEZFTSAH-DPHRTXQXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
  • Adiposome
  • 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
logP10.78ALOGPS
logP23.7ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity310.17 m³·mol⁻¹ChemAxon
Polarizability132.54 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, Positivesplash10-03di-9000000000-f1e41a5c33600d0e2785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-f1e41a5c33600d0e2785View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-0000009002-c9f58f097a29fee09726View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05mx-0039001101-6a235c8cdebff3f7b18eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ap3-0029000000-10fa77a560a7b330cf5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-2039000000-b40fb6802bae14a48876View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-6412008049-5dec0e457811f7586b87View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-9271003052-c0218f20a282517691ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-2495000100-029af693818179e3a2a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-846dfda23e8504d4985eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-846dfda23e8504d4985eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0yvo-4004009000-b3fc889387e514fd2f9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-e9e0a8ab37202c46a808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-e9e0a8ab37202c46a808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-e9e0a8ab37202c46a808View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-3030640153164aa39416View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-3030640153164aa39416View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-0010009002-8b9d2f14216bafdcada8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052o-0009005106-487c4fd12fb358a32a15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000j-0009001000-ac2c25dcbfe673f2fd6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1009000000-b1d4c53ebcf80e73aee1View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050625
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 Compound131761364
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available