Showing metabocard for TG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0108472)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:47:03 UTC
Update Date2020-04-22 20:14:23 UTC
BMDB IDBMDB0108472
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)) 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(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 7Z,10Z,13Z,16Z-docosatetraenoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
TriacylglycerolHMDB
TriglycerideHMDB
TG(62:11)HMDB
Tracylglycerol(62:11)HMDB
Tracylglycerol(22:4/18:2/22:5)HMDB
TG(22:4/18:2/22:5)HMDB
TAG(22:4/18:2/22:5)HMDB
TAG(62:11)HMDB
1-(7Z,10Z,13Z,16Z-Docosatetraenoyl)-2-(9Z,12Z-octadecadienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolHMDB
1-Adrenoyl-2-linoleoyl-3-docosapentaenoyl-glycerolHMDB
TG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z)/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC66H106O6
Average Molecular Weight995.5442
Monoisotopic Molecular Weight994.798941124
IUPAC Name3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyloxy]-2-[(9Z,12Z)-nonadeca-9,12-dienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C66H106O6/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/h7,10,16-17,19-21,24-26,28-30,33-37,40-41,43-44,63H,4-6,8-9,11-15,18,22-23,27,31-32,38-39,42,45-62H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,29-26-,35-33-,36-34-,37-30-,43-40-,44-41-
InChI KeyMYJWWYIUFIBLJK-OXGYLKBDSA-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
logP10.3ALOGPS
logP21.61ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity322.59 m³·mol⁻¹ChemAxon
Polarizability126.26 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, Positivesplash10-03di-9000000000-97c6e401be079581421bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-97c6e401be079581421bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j4j-0000009403-842297f1447f1cc5a72eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-9000000000-ed9abbdbeadf4fda77e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-9000000000-ed9abbdbeadf4fda77e6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uy0-4009004000-e4af260ab0cedd794bebView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0018009208-368d2f5cd3ec8833d8c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0069005102-6b514cfcafa5e017f07dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aei-1009001001-398aa3ad08b8d716112cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-3241002139-6bf79496c997b37d7025View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00n0-3952000233-b1536ca6c88b610de586View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01t9-0636002009-d747e542aa24d076f7f7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-1f9d8dd17cacfe7f700cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-1f9d8dd17cacfe7f700cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j4j-0001009403-f409a722dd9cc05a1f40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-9000000000-8723202237151c18a684View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-8723202237151c18a684View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-8723202237151c18a684View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054781
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 Compound131765344
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available