Showing metabocard for TG(22:1(13Z)/20:0/20:3n6) (BMDB0105301)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 07:43:51 UTC
Update Date2020-04-22 19:54:14 UTC
BMDB IDBMDB0105301
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/20:0/20:3n6)
DescriptionTG(22:1(13Z)/20:0/20:3n6) 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(22:1(13Z)/20:0/20:3n6) is made up of one 13Z-docosenoyl(R1), one eicosanoyl(R2), and one 8Z,11Z,14Z-eicosatrienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-eicosanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-glycerolHMDB
1-Erucoyl-2-arachidonyl-3-homo-g-linolenoyl-glycerolHMDB
TAG(22:1/20:0/20:3)HMDB
TAG(22:1/20:0/20:3n6)HMDB
TAG(22:1/20:0/20:3W6)HMDB
TAG(62:4)HMDB
TG(22:1/20:0/20:3)HMDB
TG(22:1/20:0/20:3n6)HMDB
TG(22:1/20:0/20:3W6)HMDB
TG(62:4)HMDB
Tracylglycerol(22:1/20:0/20:3)HMDB
Tracylglycerol(22:1/20:0/20:3n6)HMDB
Tracylglycerol(22:1/20:0/20:3W6)HMDB
Tracylglycerol(62:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-Erucoyl-2-arachidoyl-3-dihomo-gamma-linolenoyl-glycerolHMDB
TG(22:1n9/20:0/20:3n6)HMDB
TG(22:1W9/20:0/20:3W6)HMDB
Tag(22:1(13Z)/20:0/20:3(8Z,11Z,14Z))HMDB
Tag(22:1n9/20:0/20:3n6)HMDB
Tag(22:1W9/20:0/20:3W6)HMDB
Triacylglycerol(22:1(13Z)/20:0/20:3(8Z,11Z,14Z))HMDB
Triacylglycerol(22:1/20:0/20:3)HMDB
Triacylglycerol(22:1n9/20:0/20:3n6)HMDB
Triacylglycerol(22:1W9/20:0/20:3W6)HMDB
Triacylglycerol(62:4)HMDB
TG(22:1(13Z)/20:0/20:3(8Z,11Z,14Z))HMDB
TG(22:1(13Z)/20:0/20:3n6)Lipid Annotator
Chemical FormulaC65H118O6
Average Molecular Weight995.653
Monoisotopic Molecular Weight994.89284152
IUPAC Name(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(icosanoyloxy)propyl (13Z)-docos-13-enoate
Traditional Name(2S)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-(icosanoyloxy)propyl (13Z)-docos-13-enoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
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/h17,20,25-26,28-29,36,39,62H,4-16,18-19,21-24,27,30-35,37-38,40-61H2,1-3H3/b20-17-,28-25-,29-26-,39-36-/t62-/m1/s1
InChI KeyJLBOIQHNGRCLIP-PUBYDFFJSA-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
logP10.81ALOGPS
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
Polarizability133.87 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, Positivesplash10-0a6j-0000009002-715257677d4bd8892c4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0039002001-28c4ae8c68e3588f3fc4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0039001000-39a871965198b980545eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-2039000000-93818cc7bebc8705c426View 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, Positivesplash10-053j-0010009002-76f4de9c523749c238c3View 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, Positivesplash10-0iki-4004009000-306e07a00051e92e0220View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052u-0009005004-5c442986d7deef799a8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009001000-7b4b4924ddaf25826493View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-1009000000-b45348084f4598b57d5aView 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, Positivesplash10-0002-7481006049-d0d3b185b66d53eed5ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-8292001082-18ada608a98c8aae6132View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1596000130-6c371f6d1481b6e4d1e6View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051481
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 Compound131762211
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available