Showing metabocard for TG(20:2n6/18:2(9Z,12Z)/O-18:0) (BMDB0107179)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 10:06:25 UTC
Update Date2020-04-22 20:06:12 UTC
BMDB IDBMDB0107179
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/18:2(9Z,12Z)/O-18:0)
DescriptionTG(20:2n6/18:2(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(20:2n6/18:2(9Z,12Z)/O-18:0) is made up of one 11Z,14Z-eicosadienoyl(R1), one 9Z,12Z-octadecadienoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-(9Z,12Z-octadecadienoyl)-3-octadecanyl-glycerolHMDB
1-Eicosadienoyl-2-linoleoyl-3-stearyl-glycerolHMDB
TAG(20:2/18:2/18:0)HMDB
TAG(20:2n6/18:2/18:0)HMDB
TAG(20:2W6/18:2/18:0)HMDB
TAG(56:4)HMDB
TG(20:2/18:2/18:0)HMDB
TG(20:2n6/18:2/18:0)HMDB
TG(20:2W6/18:2/18:0)HMDB
TG(56:4)HMDB
Tracylglycerol(20:2/18:2/18:0)HMDB
Tracylglycerol(20:2n6/18:2/18:0)HMDB
Tracylglycerol(20:2W6/18:2/18:0)HMDB
Tracylglycerol(56:4)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/18:2(9Z,12Z)/o-18:0)Lipid Annotator
(2R)-2-[(9Z,12Z)-Octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoic acidGenerator
Chemical FormulaC59H108O5
Average Molecular Weight897.508
Monoisotopic Molecular Weight896.819676578
IUPAC Name(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-3-(octadecyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-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)CCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C59H108O5/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/h16,18-19,21,25,27-28,31,57H,4-15,17,20,22-24,26,29-30,32-56H2,1-3H3/b19-16-,21-18-,28-25-,31-27-/t57-/m1/s1
InChI KeyJBFBCPXZUMFUMU-HVEMZQNPSA-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
logP11.03ALOGPS
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
Polarizability120.51 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, Positivesplash10-03y4-0092024050-f865dc8dc03af4e7d3b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ikl-0092002110-b1f0b0a82cbe5b30ab32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w4j-0092002720-4b54a2594cb79e296b07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ara-0094003020-ae5a903d6de60961d2f6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0098011000-d9536990264397793d13View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-2094000000-3bf5934e972592972cdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0046044090-0cc9c42d26c3103cb078View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0029012000-38727ce4a1e2b64cb949View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-5096001000-80a7458fc5a3c7eec168View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00kb-3001014590-ea03d3467bd6ab9b2bc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0229-9150002750-95d2ca4e832199fcba40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-1493000200-474ed3ec2d19d1b5adf3View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053471
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 Compound131764117
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available