Showing metabocard for TG(20:2n6/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z)) (BMDB0107354)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:20:07 UTC
Update Date2020-04-22 20:07:18 UTC
BMDB IDBMDB0107354
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z))
DescriptionTG(20:2n6/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z)) 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/O-18:0/22:5(4Z,7Z,10Z,13Z,16Z)) is made up of one 11Z,14Z-eicosadienoyl(R1), one octadecyl(R2), and one 4Z,7Z,10Z,13Z,16Z-docosapentaenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-octadecanyl-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-glycerolHMDB
1-Eicosadienoyl-2-stearyl-3-osbondoyl-glycerolHMDB
TAG(20:2/18:0/22:5)HMDB
TAG(20:2n6/18:0/22:5)HMDB
TAG(20:2W6/18:0/22:5)HMDB
TAG(60:7)HMDB
TG(20:2/18:0/22:5)HMDB
TG(20:2n6/18:0/22:5)HMDB
TG(20:2W6/18:0/22:5)HMDB
TG(60:7)HMDB
Tracylglycerol(20:2/18:0/22:5)HMDB
Tracylglycerol(20:2n6/18:0/22:5)HMDB
Tracylglycerol(20:2W6/18:0/22:5)HMDB
Tracylglycerol(60:7)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/o-18:0/22:5(4Z,7Z,10Z,13Z,16Z))Lipid Annotator
(2S)-3-[(11Z,14Z)-Icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acidGenerator
Chemical FormulaC63H110O5
Average Molecular Weight947.568
Monoisotopic Molecular Weight946.835326642
IUPAC Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Traditional Name(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyloxy]-2-(octadecyloxy)propyl (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C63H110O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-60-61(66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)59-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,32,34,39,42,48,51,61H,4-15,18,21-24,27,30-31,33,35-38,40-41,43-47,49-50,52-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,42-39-,51-48-/t61-/m0/s1
InChI KeyKDZUEAKIEWHTAU-SNHQNPDISA-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
logP11.13ALOGPS
logP22.11ChemAxon
logS-8.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity304.56 m³·mol⁻¹ChemAxon
Polarizability125.05 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, Negativesplash10-06vs-0039002001-4878455e91e4b2b7e0bcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vr-0039000000-6eafc6d976be22367fc5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bvr-2049000000-5f8b16903b354e8cfca5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0hie-0087009005-1464cc4b1201febe7eabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ikc-0095003020-0837bbbd0caeaaebda9aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0091001140-559c9183f9036d0f4191View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9135008087-c1436dc6cd7b4ebf88d7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-7111000090-4859b43681b8bea68e63View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06sr-1019003240-60a935fb8db55ec9f70fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0009003001-ad08a879db47012493e7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0029002000-8417ea4f7e9d614558abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3129000000-bf66e6c61a6082555685View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053646
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 Compound131764286
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available