Showing metabocard for TG(14:0/O-18:0/20:2n6) (BMDB0097808)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-25 17:38:13 UTC
Update Date2020-04-22 19:06:47 UTC
BMDB IDBMDB0097808
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(14:0/O-18:0/20:2n6)
DescriptionTG(14:0/O-18:0/20:2n6) 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(14:0/O-18:0/20:2n6) is made up of one tetradecanoyl(R1), one octadecyl(R2), and one 11Z,14Z-eicosadienoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Myristoyl-2-stearyl-3-eicosadienoyl-glycerolHMDB
1-Tetradecanoyl-2-octadecanyl-3-(11Z,14Z-eicosadienoyl)-glycerolHMDB
TAG(14:0/18:0/20:2)HMDB
TAG(14:0/18:0/20:2n6)HMDB
TAG(14:0/18:0/20:2W6)HMDB
TAG(52:2)HMDB
TG(14:0/18:0/20:2)HMDB
TG(14:0/18:0/20:2n6)HMDB
TG(14:0/18:0/20:2W6)HMDB
TG(52:2)HMDB
Tracylglycerol(14:0/18:0/20:2)HMDB
Tracylglycerol(14:0/18:0/20:2n6)HMDB
Tracylglycerol(14:0/18:0/20:2W6)HMDB
Tracylglycerol(52:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(14:0/o-18:0/20:2n6)Lipid Annotator
(2S)-2-(Octadecyloxy)-3-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoic acidGenerator
Chemical FormulaC55H104O5
Average Molecular Weight845.432
Monoisotopic Molecular Weight844.788376449
IUPAC Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
Traditional Name(2S)-2-(octadecyloxy)-3-(tetradecanoyloxy)propyl (11Z,14Z)-icosa-11,14-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCCC)(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,53H,4-15,17-18,20-23,25,27-52H2,1-3H3/b19-16-,26-24-/t53-/m0/s1
InChI KeyNANWGJWRBDWSPF-GXEIOKSRSA-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
logP20.36ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count52ChemAxon
Refractivity262.17 m³·mol⁻¹ChemAxon
Polarizability115.53 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, Positivesplash10-02bn-0192043050-8d528788f6299b7a2cb0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xu-0292021210-3935adac3e2162eb36b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvo-0490022500-bb5b9708b41a6584fea0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0093010010-9d430191dc726571420aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-0094000000-b0a8d3166558158106ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-2093000000-b18e71bf1282e63a2077View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-5240033490-4f91b31a1721a7c8fa71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9020001720-445989c6a3a43114a8d2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-5269000100-9dc17f7cee3372695ebbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6u-0098053060-534064d7a6269acbb778View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0093010000-5e08ab7c9eaa8dedaa7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3297000000-74cd069b02f05f7baf4dView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0042948
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 Compound131754084
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available