Showing metabocard for TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/O-18:0) (BMDB0109411)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 13:03:03 UTC
Update Date2020-04-22 20:20:20 UTC
BMDB IDBMDB0109411
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/O-18:0)
DescriptionTG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/O-18:0) 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(6Z,9Z,12Z)/O-18:0) is made up of one 5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl(R1), one 6Z,9Z,12Z-octadecatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(5Z,8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-octadecanyl-glycerolHMDB
1-Eicosapentaenoyl-2-g-linolenoyl-3-stearyl-glycerolHMDB
TAG(20:5/18:3/18:0)HMDB
TAG(56:8)HMDB
TG(20:5/18:3/18:0)HMDB
TG(56:8)HMDB
Tracylglycerol(20:5/18:3/18:0)HMDB
Tracylglycerol(56:8)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:5(5Z,8Z,11Z,14Z,17Z)/18:3(6Z,9Z,12Z)/o-18:0)Lipid Annotator
(2R)-2-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propyl (5Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acidGenerator
Chemical FormulaC59H100O5
Average Molecular Weight889.444
Monoisotopic Molecular Weight888.75707632
IUPAC Name(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Traditional Name(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H100O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)64-59(61)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3/h7,10,16,18-19,21,25,27-28,31-32,34,38,40-41,43,57H,4-6,8-9,11-15,17,20,22-24,26,29-30,33,35-37,39,42,44-56H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,31-27-,34-32-,41-38-,43-40-/t57-/m1/s1
InChI KeyLUUVRJKDMITADU-CCEZLNSYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyldiacylglycerols. These are triradylglycerols that carry exactly two acyl chains attached to the glycerol moiety through an ester linkage, and one attached through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentAlkyldiacylglycerols
Alternative Parents
Substituents
  • Alkyldiacylglycerol
  • Glycerol ether
  • Fatty acid ester
  • Fatty acyl
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • 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
  • 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
logP10.88ALOGPS
logP19.97ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity287.28 m³·mol⁻¹ChemAxon
Polarizability115.57 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, Positivesplash10-01p9-0091023040-c1f960199fa5e981a023View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0iki-0091001110-7c9cd7954119f53e08acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udu-0091001210-40d2b8e53e537e99f91cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zj0-0094003020-e25efcb2b94610cd27efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ue9-0097011000-fe403d793e9b066b840bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zir-2094000000-d2c47414d7ea39502746View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002r-0089062050-88e13b4de4fe394e940cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0029011000-971f8c83aac024b8870fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kdi-5194000000-e4cea0b86d460bc0e708View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01p9-2000012390-4c375725231f00e0cf56View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q9-3020000390-4d600457d83f62458a4bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikc-1294001720-4aed0067dc4eaa30abc9View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0055752
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 Compound131766264
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available