Showing metabocard for TG(20:3n6/22:1(13Z)/18:4(6Z,9Z,12Z,15Z)) (BMDB0107523)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:33:09 UTC
Update Date2020-04-22 20:08:22 UTC
BMDB IDBMDB0107523
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:3n6/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))
DescriptionTG(20:3n6/22:1(13Z)/18:4(6Z,9Z,12Z,15Z)) 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(20:3n6/22:1(13Z)/18:4(6Z,9Z,12Z,15Z)) is made up of one 8Z,11Z,14Z-eicosatrienoyl(R1), one 13Z-docosenoyl(R2), and one 6Z,9Z,12Z,15Z-octadecatetraenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(8Z,11Z,14Z-Eicosatrienoyl)-2-(13Z-docosenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-glycerolHMDB
1-Homo-g-linolenoyl-2-erucoyl-3-stearidonoyl-glycerolHMDB
TAG(20:3/22:1/18:4)HMDB
TAG(20:3n6/22:1/18:4)HMDB
TAG(20:3W6/22:1/18:4)HMDB
TAG(60:8)HMDB
TG(20:3/22:1/18:4)HMDB
TG(20:3n6/22:1/18:4)HMDB
TG(20:3W6/22:1/18:4)HMDB
TG(60:8)HMDB
Tracylglycerol(20:3/22:1/18:4)HMDB
Tracylglycerol(20:3n6/22:1/18:4)HMDB
Tracylglycerol(20:3W6/22:1/18:4)HMDB
Tracylglycerol(60:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Dihomo-gamma-linolenoyl-2-erucoyl-3-stearidonoyl-glycerolHMDB
TG(20:3n6/22:1n9/18:4n3)HMDB
TG(20:3W6/22:1W9/18:4W3)HMDB
Tag(20:3(8Z,11Z,14Z)/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))HMDB
Tag(20:3n6/22:1n9/18:4n3)HMDB
Tag(20:3W6/22:1W9/18:4W3)HMDB
Triacylglycerol(20:3(8Z,11Z,14Z)/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))HMDB
Triacylglycerol(20:3/22:1/18:4)HMDB
Triacylglycerol(20:3n6/22:1n9/18:4n3)HMDB
Triacylglycerol(20:3W6/22:1W9/18:4W3)HMDB
Triacylglycerol(60:8)HMDB
TG(20:3(8Z,11Z,14Z)/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))HMDB
TG(20:3n6/22:1(13Z)/18:4(6Z,9Z,12Z,15Z))Lipid Annotator
Chemical FormulaC63H106O6
Average Molecular Weight959.535
Monoisotopic Molecular Weight958.798941133
IUPAC Name(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z)-docos-13-enoate
Traditional Name(2S)-1-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyloxy]propan-2-yl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C63H106O6/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/h9,12,17-18,20-21,25-29,34-35,38,40,43,60H,4-8,10-11,13-16,19,22-24,30-33,36-37,39,41-42,44-59H2,1-3H3/b12-9-,20-17-,21-18-,28-25-,29-26-,34-27-,38-35-,43-40-/t60-/m1/s1
InChI KeyBEAIEHHBBTZBNH-CCEATODJSA-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
logP10.7ALOGPS
logP21.36ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity305.44 m³·mol⁻¹ChemAxon
Polarizability123.38 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, Positivesplash10-004i-0000000009-51ccb14760f6059888f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-51ccb14760f6059888f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zur-0000009002-f3f29e03a9609cea1b28View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0095002001-f38d85b4726e81534ba3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0095001000-fa8dfba88ac2572379b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-3096000000-d12f860db03ac710d8c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-c2e4b40e4f9f30634518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-c2e4b40e4f9f30634518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-c2e4b40e4f9f30634518View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-80f6af3593d97f235d86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-80f6af3593d97f235d86View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kn9-0010009002-793516d2fb14ee82bd3fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-036d67853a407e317bcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-036d67853a407e317bcfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bf0-0040009004-a87ee6edcc68682e348eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-2016006079-d5ec271b2b793b82ff1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6109000073-1dd16e82e3666a67bc5aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0329000020-dcd80eb89d12b31c7438View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a7i-0019004002-a20b48f5bbeeb1adf2e3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-0009000000-ddb6612ef7f394ae4a82View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aos-2029000000-94f1967f1f9ea16cf5f4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053815
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 Compound131764451
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available