Showing metabocard for TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) (BMDB0097020)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 16:32:27 UTC
Update Date2020-05-11 19:24:24 UTC
BMDB IDBMDB0097020
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))
DescriptionTG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/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(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z)) is made up of one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 9Z,12Z,15Z-octadecatrienoyl(R2), and one 7Z,10Z,13Z,16Z,19Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Eicosapentaenoyl-2-a-linolenoyl-3-docosapentaenoyl-glycerolHMDB
1-Eicosapentaenoyl-2-alpha-linolenoyl-3-docosapentaenoyl-glycerolHMDB
TAG(20:5/18:3/22:5)HMDB
TAG(20:5n3/18:3n3/22:5n3)HMDB
TAG(20:5W3/18:3W3/22:5W3)HMDB
TAG(60:13)HMDB
TG(20:5/18:3/22:5)HMDB
TG(20:5n3/18:3n3/22:5n3)HMDB
TG(20:5W3/18:3W3/22:5W3)HMDB
TG(60:13)HMDB
Tracylglycerol(20:5/18:3/22:5)HMDB
Tracylglycerol(20:5n3/18:3n3/22:5n3)HMDB
Tracylglycerol(20:5W3/18:3W3/22:5W3)HMDB
Tracylglycerol(60:13)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z,12Z,15Z-octadeatrienoyl)-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-glycerolHMDB
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(9Z,12Z,15Z)/22:5(7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC63H96O6
Average Molecular Weight949.455
Monoisotopic Molecular Weight948.720690811
IUPAC Name(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Traditional Name(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C63H96O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-29,31,33-35,37-38,41,43,46,60H,4-6,13-15,22-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,37-35-,41-38-,46-43-/t60-/m0/s1
InChI KeyXBIIHGZOHMKREU-WUDQTHRNSA-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
logP9.33ALOGPS
logP19.55ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count49ChemAxon
Refractivity311.02 m³·mol⁻¹ChemAxon
Polarizability117.1 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, Positivesplash10-014i-0000000009-753956c59a8a3cfebcf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-753956c59a8a3cfebcf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-0000009002-03c21bc6b73b7f1766cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0h0r-0059002001-14737525a8e078260104View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fb9-0049001000-7c962cfc308186fedbcaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-3098000000-6730af3023474356b5aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000000009-63fc6062fd63f7f9b657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0000000009-63fc6062fd63f7f9b657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000000009-63fc6062fd63f7f9b657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-0019003002-e8412bd72fd8ba77b326View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01bc-0019000000-5de9c0e42029f3b5a8a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar3-3029000000-044a331ac93f54db2a93View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-cae0e2d33334725f405dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-cae0e2d33334725f405dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00r2-0010009002-cfa046958ef09daa45f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-1012004097-fb81b31ee65968fd4f72View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ml-2132000093-ca1d6b0acdbf547e137cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4r-0339002070-83e84694de23d7b3182dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000009-b6b2d7a89c34097fd45bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0000000009-b6b2d7a89c34097fd45bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-0004009004-fc094e1ec1551c79f15eView in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
All TissuesExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0010540
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027691
KNApSAcK IDNot Available
Chemspider ID24768293
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480582
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available