Showing metabocard for TG(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) (BMDB0109384)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 12:58:49 UTC
Update Date2020-04-22 20:20:10 UTC
BMDB IDBMDB0109384
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
DescriptionTG(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)/22:6(4Z,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)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) is made up of one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 9Z-hexadecenoyl(R2), and one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z-hexadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-glycerolHMDB
1-Eicosapentaenoyl-2-palmitoleoyl-3-docosahexaenoyl-glycerolHMDB
TAG(20:5/16:1/22:6)HMDB
TAG(58:12)HMDB
TG(20:5/16:1/22:6)HMDB
TG(58:12)HMDB
Tracylglycerol(20:5/16:1/22:6)HMDB
Tracylglycerol(58:12)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:5(5Z,8Z,11Z,14Z,17Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC61H94O6
Average Molecular Weight923.417
Monoisotopic Molecular Weight922.705040747
IUPAC Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Traditional Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C61H94O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-35-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-36-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,30,32-33,36-37,39,41,44-45,48,58H,4-6,9,12-15,18,22-23,29,31,34-35,38,40,42-43,46-47,49-57H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,32-30-,36-33-,39-37-,44-41-,48-45-/t58-/m0/s1
InChI KeyNZWPQPUIWBDHMI-NGWMEKLVSA-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
logP9.49ALOGPS
logP19.03ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity300.7 m³·mol⁻¹ChemAxon
Polarizability114.2 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, Positivesplash10-0006-0000000009-5d552508fd7c30c110aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-5d552508fd7c30c110aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0000049003-e723c6e18bfec98c7007View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zir-0059002001-d80b505ec0b591106ccbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zir-0049000000-e0f5a16e678806a8d407View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-3089000000-561c1be7a3d98890a8f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-2033016259-4ec074512fe0c6548d73View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4441000390-8570e19d85cfa61693ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-0279001060-182b830a1a474f4cd740View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-c69e7845559422e6a1beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-c69e7845559422e6a1beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00bi-0004009004-d41c722a2e0e79c4a7ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000009-a3dfe8a26f122b789f18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000009-a3dfe8a26f122b789f18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xs-0010049003-9521bfb9d0adc1f6f618View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000009-88193f89b10383618090View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000009-88193f89b10383618090View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000009-88193f89b10383618090View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006x-0069024003-44e658222efcb4ceb4c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mo-0079000000-aa972d005403912e5ff7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ar3-2059000000-17e5a15d446accd98ca4View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055719
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 Compound131766238
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available