Showing metabocard for TG(18:1(11Z)/20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0103431)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 05:07:08 UTC
Update Date2020-04-22 19:42:21 UTC
BMDB IDBMDB0103431
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:1(11Z)/20:2n6/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(18:1(11Z)/20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)) 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(18:1(11Z)/20:2n6/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 11Z-octadecenoyl(R1), one 11Z,14Z-eicosadienoyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z-Octadecenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
1-Vaccenoyl-2-eicosadienoyl-3-osbondoyl-glycerolHMDB
TAG(18:1/20:2/22:5)HMDB
TAG(18:1/20:2n6/22:5)HMDB
TAG(18:1/20:2W6/22:5)HMDB
TAG(60:8)HMDB
TG(18:1/20:2/22:5)HMDB
TG(18:1/20:2n6/22:5)HMDB
TG(18:1/20:2W6/22:5)HMDB
TG(60:8)HMDB
Tracylglycerol(18:1/20:2/22:5)HMDB
Tracylglycerol(18:1/20:2n6/22:5)HMDB
Tracylglycerol(18:1/20:2W6/22:5)HMDB
Tracylglycerol(60:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-cis-Vaccenoyl-2-eicosadienoyl-3-osbondoyl-glycerolHMDB
TG(18:1n7/20:2n6/22:5n6)HMDB
TG(18:1W7/20:2W6/22:5W6)HMDB
Tag(18:1(11Z)/20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Tag(18:1n7/20:2n6/22:5n6)HMDB
Tag(18:1W7/20:2W6/22:5W6)HMDB
Triacylglycerol(18:1(11Z)/20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
Triacylglycerol(18:1/20:2/22:5)HMDB
Triacylglycerol(18:1n7/20:2n6/22:5n6)HMDB
Triacylglycerol(18:1W7/20:2W6/22:5W6)HMDB
Triacylglycerol(60:8)HMDB
TG(18:1(11Z)/20:2(11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z))HMDB
TG(18:1(11Z)/20:2n6/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
Chemical FormulaC63H106O6
Average Molecular Weight959.535
Monoisotopic Molecular Weight958.798941133
IUPAC Name(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C63H106O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-26,28-29,31,33,38,41,47,50,60H,4-15,18,22-23,27,30,32,34-37,39-40,42-46,48-49,51-59H2,1-3H3/b19-16-,20-17-,24-21-,28-25-,29-26-,33-31-,41-38-,50-47-/t60-/m0/s1
InChI KeyXHZZGLXWFJMTMZ-ZJWVVZHGSA-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
logP10.73ALOGPS
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
Polarizability123.44 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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, Positivesplash10-004i-0000009002-44b47b120fa135bea312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08ir-0089003002-9a2decc1d85210bea646View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03gi-0098001000-e45dad175d357d92eb7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08j0-3096000000-cadf83e963367f8d6a9bView 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, Positivesplash10-0bb0-0004009004-cf496d758277f55dae98View 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, Positivesplash10-004i-0010009002-9a09ad9b55632d025588View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-2132006059-b539ea54c2ecaa02fc24View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1191000022-e3f16ba0ca9e97ddb784View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0294001000-810e3a823670d431b07cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0029005004-1bf4121f2a31fb06143dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-0019000000-b23d5a5c79fe61c98ba1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-2029000000-2da99f15eea43d57df9eView 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
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0049442
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 Compound131760239
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available