Showing metabocard for TG(20:2n6/20:3(5Z,8Z,11Z)/O-18:0) (BMDB0107140)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:03:27 UTC
Update Date2020-04-22 20:05:57 UTC
BMDB IDBMDB0107140
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/20:3(5Z,8Z,11Z)/O-18:0)
DescriptionTG(20:2n6/20:3(5Z,8Z,11Z)/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(20:2n6/20:3(5Z,8Z,11Z)/O-18:0) is made up of one 11Z,14Z-eicosadienoyl(R1), one 5Z,8Z,11Z-eicosatrienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-3-octadecanyl-glycerolHMDB
1-Eicosadienoyl-2-meadoyl-3-stearyl-glycerolHMDB
TAG(20:2/20:3/18:0)HMDB
TAG(20:2n6/20:3/18:0)HMDB
TAG(20:2W6/20:3/18:0)HMDB
TAG(58:5)HMDB
TG(20:2/20:3/18:0)HMDB
TG(20:2n6/20:3/18:0)HMDB
TG(20:2W6/20:3/18:0)HMDB
TG(58:5)HMDB
Tracylglycerol(20:2/20:3/18:0)HMDB
Tracylglycerol(20:2n6/20:3/18:0)HMDB
Tracylglycerol(20:2W6/20:3/18:0)HMDB
Tracylglycerol(58:5)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/20:3(5Z,8Z,11Z)/o-18:0)Lipid Annotator
(2R)-1-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icosa-5,8,11-trienoic acidGenerator
Chemical FormulaC61H110O5
Average Molecular Weight923.546
Monoisotopic Molecular Weight922.835326642
IUPAC Name(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Traditional Name(2R)-1-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-(octadecyloxy)propan-2-yl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,34,37,43,46,59H,4-15,17-18,20-24,27,30-33,35-36,38-42,44-45,47-58H2,1-3H3/b19-16-,28-25-,29-26-,37-34-,46-43-/t59-/m1/s1
InChI KeyJXRLSFIUBOOVAM-FRVKUXNRSA-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
logP11.08ALOGPS
logP21.94ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity293.13 m³·mol⁻¹ChemAxon
Polarizability124.03 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, Positivesplash10-01bc-0052009015-5184f0a8a8c8c30a6bf9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uxu-0093004220-c08c35d3c29390b3e768View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-0083003960-a9338d89813106fcb472View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0avr-0089007005-2a3e75e2a8238a6cd24cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0079003000-a44fb6051b5d68c50c3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-2079000000-c98723d7ac6ae0fc3c78View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4112006239-c65c0dfcbf9ed230f1a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9130002361-e5939670ca15653da45eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0017-1495100420-32dc9f052cc66f1aac05View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0006008009-4d4dad360c728d819c21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066s-0019004000-8f36c654e6ab7ca9f695View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-1029001000-ac258cbb7224e6792e30View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053432
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 Compound131764078
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available