Showing metabocard for TG(20:1(11Z)/22:2(13Z,16Z)/18:2(9Z,12Z)) (BMDB0104522)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 06:36:54 UTC
Update Date2020-04-22 19:49:15 UTC
BMDB IDBMDB0104522
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:1(11Z)/22:2(13Z,16Z)/18:2(9Z,12Z))
DescriptionTG(20:1(11Z)/22:2(13Z,16Z)/18:2(9Z,12Z)) 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)/22:2(13Z,16Z)/18:2(9Z,12Z)) is made up of one 11Z-eicosenoyl(R1), one 13Z,16Z-docosadienoyl(R2), and one 9Z,12Z-octadecadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11-Eicosenoyl)-2-(13Z,16Z-docosadienoyl)-3-(9Z,12Z-octadecadienoyl)-glycerolHMDB
1-Eicosenoyl-2-docosadienoyl-3-linoleoyl-glycerolHMDB
TAG(20:1/22:2/18:2)HMDB
TAG(60:5)HMDB
TG(20:1/22:2/18:2)HMDB
TG(60:5)HMDB
Tracylglycerol(20:1/22:2/18:2)HMDB
Tracylglycerol(60:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:1(11Z)/22:2(13Z,16Z)/18:2(9Z,12Z))Lipid Annotator
Chemical FormulaC63H112O6
Average Molecular Weight965.583
Monoisotopic Molecular Weight964.845891326
IUPAC Name(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2S)-1-[(11Z)-icos-11-enoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propan-2-yl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-29,34,60H,4-15,17,20,22-24,30-33,35-59H2,1-3H3/b19-16-,21-18-,28-25-,29-26-,34-27-/t60-/m1/s1
InChI KeyQYFDEAFYRXDHQK-RVADQAIISA-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
logP10.85ALOGPS
logP22.45ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity302.09 m³·mol⁻¹ChemAxon
Polarizability127.22 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, Positivesplash10-001i-0000000009-2d33507d518e37c559b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-2d33507d518e37c559b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atr-0000009002-9bb3350513cdd42c8e27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08i3-0095002001-8e246112a344344f9f91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vl-0096001000-f7bb7d9f01274867f64cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a73-3096000000-566d6dbc367f2ec88fe2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000009-60e86218e80536ab6975View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000009-60e86218e80536ab6975View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000009-60e86218e80536ab6975View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-0029006007-7fae63e26e978a74b686View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ta-0009001000-ca8bbab3345b69b3b511View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2019000000-25093d8ab00149f2ed94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-d366f6d1352ad81462a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-d366f6d1352ad81462a7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atr-0010009002-ab62ad1c64b5363923a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-3323008098-c787285d4d0b149fe347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-6229001041-2a841d96434ca0fb6d01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1329000000-4839871e217e1c5a0695View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-7e7e6f847ac9e554959cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-7e7e6f847ac9e554959cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03t0-0040009004-361b0ccf22b5476df8f7View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0050684
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 Compound131761422
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available