Showing metabocard for TG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0105503)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:00:45 UTC
Update Date2020-04-22 19:55:30 UTC
BMDB IDBMDB0105503
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), also known as triacylglycerol or tag(22:1/19:2n6/22:6), 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. TG(22:1(13Z)/19:2n6/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-(11Z,14Z-eicosadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-Erucoyl-2-eicosadienoyl-3-docosahexaenoyl-glycerolHMDB
TAG(22:1/19:2/22:6)HMDB
TAG(22:1/19:2n6/22:6)HMDB
TAG(22:1/19:2W6/22:6)HMDB
TAG(63:9)HMDB
TG(22:1/19:2/22:6)HMDB
TG(22:1/19:2n6/22:6)HMDB
TG(22:1/19:2W6/22:6)HMDB
TG(63:9)HMDB
TriacylglycerolHMDB
Triacylglycerol(22:1/19:2/22:6)HMDB
Triacylglycerol(22:1/19:2n6/22:6)HMDB
Triacylglycerol(22:1/19:2W6/22:6)HMDB
Triacylglycerol(63:9)HMDB
TriglycerideHMDB
1-Erucoyl-2-(10Z,13Z)-nonadecadienoyl-3-docosahexaenoyl-glycerolHMDB
TG(22:1n9/19:2n6/22:6n3)HMDB
TG(22:1W9/19:2W6/22:6W3)HMDB
Tag(22:1(13Z)/19:2(10Z,13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Tag(22:1n9/19:2n6/22:6n3)HMDB
Tag(22:1W9/19:2W6/22:6W3)HMDB
Triacylglycerol(22:1(13Z)/19:2(10Z,13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Triacylglycerol(22:1n9/19:2n6/22:6n3)HMDB
Triacylglycerol(22:1W9/19:2W6/22:6W3)HMDB
TG(22:1(13Z)/19:2(10Z,13Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))HMDB
Chemical FormulaC66H110O6
Average Molecular Weight999.6
Monoisotopic Molecular Weight998.830241262
IUPAC Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(10Z,13Z)-nonadeca-10,13-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-3-[(13Z)-docos-13-enoyloxy]-2-[(10Z,13Z)-nonadeca-10,13-dienoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C66H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-40-43-46-49-52-55-58-64(67)70-61-63(72-66(69)60-57-54-51-48-45-42-37-30-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-30,33,35,40,43,49,52,63H,4-6,8-9,11-15,17,20,22-24,31-32,34,36-39,41-42,44-48,50-51,53-62H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,29-26-,30-27-,35-33-,43-40-,52-49-/t63-/m1/s1
InChI KeyVNPBOUSFGBJKQE-UHDDILLSSA-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
logP10.75ALOGPS
logP22.34ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count56ChemAxon
Refractivity320.35 m³·mol⁻¹ChemAxon
Polarizability128.5 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, Positivesplash10-014i-9000000000-7a35edf0a3432d61ae9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-7a35edf0a3432d61ae9cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0dvj-0000009403-c351035118bab1cce57aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05r9-0029000101-bf688c38fe5873f68bddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004r-0019000000-a4ca3d298ab0002148f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0573-3059000000-2a139ee3ea8d3ebf1b78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-acaf7d3902de2cf83656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-acaf7d3902de2cf83656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-acaf7d3902de2cf83656View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-6fb4775b57d07cba3815View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-6fb4775b57d07cba3815View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0en0-9009009900-7db07873998a06b6b23cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00mt-0019003103-2070e3b2b2e6ffe96048View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00vr-0019000000-288fd21ac793c8db06c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ap0-2019000000-0aeea2ec0164b1c9ffb6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-2011001109-dfcbe37dcb497c54a995View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2191000035-f1f5707a4f534e89dda7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0193000010-a2ddfe6bd88291fc15fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-3a4d9ecdab698f132229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-3a4d9ecdab698f132229View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08ta-0001009403-336328c46150255a2f6eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051712
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 Compound131762421
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available