Showing metabocard for TG(18:3(6Z,9Z,12Z)/20:1(11Z)/O-18:0) (BMDB0106728)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:32:53 UTC
Update Date2020-04-22 20:03:20 UTC
BMDB IDBMDB0106728
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(18:3(6Z,9Z,12Z)/20:1(11Z)/O-18:0)
DescriptionTG(18:3(6Z,9Z,12Z)/20:1(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(18:3(6Z,9Z,12Z)/20:1(11Z)/O-18:0) is made up of one 6Z,9Z,12Z-octadecatrienoyl(R1), one 11Z-eicosenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(6Z,9Z,12Z-Octadecatrienoyl)-2-(11-eicosenoyl)-3-octadecanyl-glycerolHMDB
1-g-Linolenoyl-2-eicosenoyl-3-stearyl-glycerolHMDB
TAG(18:3/20:1/18:0)HMDB
TAG(56:4)HMDB
TG(18:3/20:1/18:0)HMDB
TG(56:4)HMDB
Tracylglycerol(18:3/20:1/18:0)HMDB
Tracylglycerol(56:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:3(6Z,9Z,12Z)/20:1(11Z)/o-18:0)Lipid Annotator
(2R)-1-[(6Z,9Z,12Z)-Octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoic acidGenerator
Chemical FormulaC59H108O5
Average Molecular Weight897.508
Monoisotopic Molecular Weight896.819676578
IUPAC Name(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate
Traditional Name(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-(octadecyloxy)propan-2-yl (11Z)-icos-11-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C59H108O5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-59(61)64-57(55-62-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2)56-63-58(60)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h18,21,25,27-28,31,37,40,57H,4-17,19-20,22-24,26,29-30,32-36,38-39,41-56H2,1-3H3/b21-18-,28-25-,31-27-,40-37-/t57-/m1/s1
InChI KeyWJDFEZPPXNFJOL-GEHPVQHZSA-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
logP11.05ALOGPS
logP21.41ChemAxon
logS-8.3ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity282.81 m³·mol⁻¹ChemAxon
Polarizability120.12 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, Positivesplash10-03dv-0092023050-2874b9a1a8e98f1ad050View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j6u-0092002110-23164883f57ffea5c792View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0wor-0091000320-36d60f0608a7b72ff700View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0092012020-0cb7f8952b4264b09b49View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0092001000-f8d84e8cccbe870d5670View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-2092000000-077d6d45782d78f4b401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2140023490-824e42186bccac16215dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-9260002640-421102b80b48c3b9b872View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02bo-4973001300-e316914c1c90c9288d18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05mk-0068028090-33fb9fe27f4dbd4a5401View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0039021000-43fd32d908c7e6369e8fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-3089000000-2d9070249cb471e36d06View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053012
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 Compound131763663
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available