Showing metabocard for TG(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/20:2n6) (BMDB0105560)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:05:01 UTC
Update Date2020-04-22 19:55:51 UTC
BMDB IDBMDB0105560
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/20:2n6)
DescriptionTG(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/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(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/20:2n6) is made up of one 13Z-docosenoyl(R1), one 7Z,10Z,13Z,16Z-docosatetraenoyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
1-Erucoyl-2-adrenoyl-3-eicosadienoyl-glycerolHMDB
TAG(22:1/22:4/20:2)HMDB
TAG(22:1/22:4/20:2n6)HMDB
TAG(22:1/22:4/20:2W6)HMDB
TAG(64:7)HMDB
TG(22:1/22:4/20:2)HMDB
TG(22:1/22:4/20:2n6)HMDB
TG(22:1/22:4/20:2W6)HMDB
TG(64:7)HMDB
Tracylglycerol(22:1/22:4/20:2)HMDB
Tracylglycerol(22:1/22:4/20:2n6)HMDB
Tracylglycerol(22:1/22:4/20:2W6)HMDB
Tracylglycerol(64:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1n9/22:4n6/20:2n6)HMDB
TG(22:1W9/22:4W6/20:2W6)HMDB
Tag(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))HMDB
Tag(22:1n9/22:4n6/20:2n6)HMDB
Tag(22:1W9/22:4W6/20:2W6)HMDB
Triacylglycerol(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))HMDB
Triacylglycerol(22:1/22:4/20:2)HMDB
Triacylglycerol(22:1n9/22:4n6/20:2n6)HMDB
Triacylglycerol(22:1W9/22:4W6/20:2W6)HMDB
Triacylglycerol(64:7)HMDB
TG(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/20:2(11Z,14Z))HMDB
TG(22:1(13Z)/22:4(7Z,10Z,13Z,16Z)/20:2n6)Lipid Annotator
Chemical FormulaC67H116O6
Average Molecular Weight1017.659
Monoisotopic Molecular Weight1016.877191455
IUPAC Name(2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Traditional Name(2S)-1-[(13Z)-docos-13-enoyloxy]-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]propan-2-yl (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C67H116O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-30,34,37,43,46,64H,4-16,19,22-24,31-33,35-36,38-42,44-45,47-63H2,1-3H3/b20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,46-43-/t64-/m1/s1
InChI KeyKVBWOWZEPUMJLY-UPWZVTJDSA-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
logP10.86ALOGPS
logP23.5ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count59ChemAxon
Refractivity322.72 m³·mol⁻¹ChemAxon
Polarizability132.44 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-9000000000-07b2c8bc9b1867c17347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-07b2c8bc9b1867c17347View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atr-3000009400-22a6c0ded946aee568a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05n0-1039001100-648d8a0c1bd032bb5642View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0029000000-aa15f33c105706a87308View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052r-2039000000-09c675052863c19044d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9000000000-034ed1c618a8f6d5334eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9000000000-034ed1c618a8f6d5334eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9000000000-034ed1c618a8f6d5334eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-86f65d9ce73af46bce6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-86f65d9ce73af46bce6aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0atr-3001009400-f856b81b3e537e5684afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9102003235-26df19d0de442faf02a9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0axu-9216002188-b8144e95c4a8197e3753View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-1319001161-f05d60a1a99c847aa58fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-ede9882bf644c7c5c6beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-ede9882bf644c7c5c6beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01jo-4004009000-f447d3aa0648277152c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-4009003100-3b76abf262724b7e2617View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004s-0009000000-f856585cd0b35f452d42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-1009000000-85340d86f1ebb395cfe3View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051769
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 Compound131762469
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available