Showing metabocard for TG(20:2n6/18:1(11Z)/O-18:0) (BMDB0107101)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:00:32 UTC
Update Date2020-04-22 20:05:42 UTC
BMDB IDBMDB0107101
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/18:1(11Z)/O-18:0)
DescriptionTG(20:2n6/18:1(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(20:2n6/18:1(11Z)/O-18:0) is made up of one 11Z,14Z-eicosadienoyl(R1), one 11Z-octadecenoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(11Z-octadecenoyl)-3-octadecanyl-glycerolHMDB
1-Eicosadienoyl-2-vaccenoyl-3-stearyl-glycerolHMDB
TAG(20:2/18:1/18:0)HMDB
TAG(20:2n6/18:1/18:0)HMDB
TAG(20:2W6/18:1/18:0)HMDB
TAG(56:3)HMDB
TG(20:2/18:1/18:0)HMDB
TG(20:2n6/18:1/18:0)HMDB
TG(20:2W6/18:1/18:0)HMDB
TG(56:3)HMDB
Tracylglycerol(20:2/18:1/18:0)HMDB
Tracylglycerol(20:2n6/18:1/18:0)HMDB
Tracylglycerol(20:2W6/18:1/18:0)HMDB
Tracylglycerol(56:3)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/18:1(11Z)/o-18:0)Lipid Annotator
(2R)-2-[(11Z)-Octadec-11-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoic acidGenerator
Chemical FormulaC59H110O5
Average Molecular Weight899.524
Monoisotopic Molecular Weight898.835326642
IUPAC Name(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C59H110O5/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/h16,19,21,24-25,28,57H,4-15,17-18,20,22-23,26-27,29-56H2,1-3H3/b19-16-,24-21-,28-25-/t57-/m1/s1
InChI KeyPIYHHLWOIASEDK-LCHONZHSSA-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
logP10.98ALOGPS
logP21.78ChemAxon
logS-8.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity281.69 m³·mol⁻¹ChemAxon
Polarizability121.96 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, Positivesplash10-00l7-0092036080-ae9bd3c8458c64753634View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr6-0092003220-ec69e265ad8120b58ed2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4l-0092002630-8805c2bf2676144867b8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aps-0094003030-c5d30e2153b8a3163cfeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0098011000-6b037390bfa3507b49f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a5i-2094000000-669f3d2c8ffb46bacb83View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0045033090-ce40115cd4135ba39097View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0029012000-905e6859228031bac69bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-3098001000-b2e10aca028531c760a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-2011014390-e362e5df4a4d0ae2fed7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9130002540-f012ed99a55866d65563View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-3496002400-d93a431e9e2d788a6689View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053393
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 Compound131764041
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available