Showing metabocard for TG(20:2n6/15:0/O-18:0) (BMDB0106997)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 09:52:48 UTC
Update Date2020-04-22 20:05:03 UTC
BMDB IDBMDB0106997
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(20:2n6/15:0/O-18:0)
DescriptionTG(20:2n6/15:0/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(20:2n6/15:0/O-18:0) is made up of one 11Z,14Z-eicosadienoyl(R1), one pentadecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(11Z,14Z-Eicosadienoyl)-2-pentadecanoyl-3-octadecanyl-glycerolHMDB
1-Eicosadienoyl-2-pentadecanoyl-3-stearyl-glycerolHMDB
TAG(20:2/15:0/18:0)HMDB
TAG(20:2n6/15:0/18:0)HMDB
TAG(20:2W6/15:0/18:0)HMDB
TAG(53:2)HMDB
TG(20:2/15:0/18:0)HMDB
TG(20:2n6/15:0/18:0)HMDB
TG(20:2W6/15:0/18:0)HMDB
TG(53:2)HMDB
Tracylglycerol(20:2/15:0/18:0)HMDB
Tracylglycerol(20:2n6/15:0/18:0)HMDB
Tracylglycerol(20:2W6/15:0/18:0)HMDB
Tracylglycerol(53:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(20:2n6/15:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoic acidGenerator
Chemical FormulaC56H106O5
Average Molecular Weight859.459
Monoisotopic Molecular Weight858.804026513
IUPAC Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2R)-3-(octadecyloxy)-2-(pentadecanoyloxy)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)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H106O5/c1-4-7-10-13-16-19-22-25-27-29-30-32-35-37-40-43-46-49-55(57)60-53-54(61-56(58)50-47-44-41-38-34-24-21-18-15-12-9-6-3)52-59-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,54H,4-15,17-18,20-24,26,28-53H2,1-3H3/b19-16-,27-25-/t54-/m1/s1
InChI KeyWPUOGXGVBSFVOP-SPSCBPQESA-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
logP10.99ALOGPS
logP20.8ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count53ChemAxon
Refractivity266.77 m³·mol⁻¹ChemAxon
Polarizability117.02 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, Positivesplash10-0kbf-0092024050-11ce287403bb456b6c65View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufu-0092011210-14f828b61d42d21432d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udj-0294003620-e6299483b80b070fa059View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0095003030-e6c0d6d7e833d2fb055dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0098011000-f77d7df1fb058d994db6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2094000000-da9a5016701d321f9abdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4160033590-3f46fc2689edd49c25c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aea-9130001710-f65800a11078c09aaeb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056v-4297003200-3fc1410e11a4240c7823View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0063032090-5574d155709397ce53d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0097022010-8265f509d6d627d02c6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2095000000-e1d497591f00e9237bcaView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0053289
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 Compound131763939
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available