Showing metabocard for TG(22:2(13Z,16Z)/14:0/O-18:0) (BMDB0108041)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 11:13:28 UTC
Update Date2020-04-22 20:11:39 UTC
BMDB IDBMDB0108041
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:2(13Z,16Z)/14:0/O-18:0)
DescriptionTG(22:2(13Z,16Z)/14:0/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(22:2(13Z,16Z)/14:0/O-18:0) is made up of one 13Z,16Z-docosadienoyl(R1), one tetradecanoyl(R2), and one octadecyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z,16Z-Docosadienoyl)-2-tetradecanoyl-3-octadecanyl-glycerolHMDB
1-Docosadienoyl-2-myristoyl-3-stearyl-glycerolHMDB
TAG(22:2/14:0/18:0)HMDB
TAG(54:2)HMDB
TG(22:2/14:0/18:0)HMDB
TG(54:2)HMDB
Tracylglycerol(22:2/14:0/18:0)HMDB
Tracylglycerol(54:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:2(13Z,16Z)/14:0/o-18:0)Lipid Annotator
(2R)-3-(Octadecyloxy)-2-(tetradecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoic acidGenerator
Chemical FormulaC57H108O5
Average Molecular Weight873.486
Monoisotopic Molecular Weight872.819676578
IUPAC Name(2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
Traditional Name(2R)-3-(octadecyloxy)-2-(tetradecanoyloxy)propyl (13Z,16Z)-docosa-13,16-dienoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCC
InChI Identifier
InChI=1S/C57H108O5/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-33-36-38-41-44-47-50-56(58)61-54-55(62-57(59)51-48-45-42-39-35-21-18-15-12-9-6-3)53-60-52-49-46-43-40-37-34-32-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,55H,4-15,17-18,20-23,25,27-54H2,1-3H3/b19-16-,26-24-/t55-/m1/s1
InChI KeyVTOSTYGHEYCLNY-HIMMAGPPSA-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
logP21.25ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity271.37 m³·mol⁻¹ChemAxon
Polarizability119.22 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, Positivesplash10-044j-0097036080-1ee76edb3858363492d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0j4i-0197013220-cb8c44256d3a89b5991cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v00-0296002630-631815b136fa2925b4f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01dr-0059003030-f46fda9763bfec912a5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0049011000-70782f45c4120f6ca0d6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05pc-3197000000-3c9e17f4e22f1a5d91a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-4151024590-2fb3a3bd42b35791d82dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0c00-9121001710-1e8f07f353ff5574021bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvi-4359002200-96a85dedc7cc923b7484View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-0054033090-4dc728cab18a2e715142View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0089023010-66a372b2231478cbd465View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0570-2198000000-ec0163458083da7baeefView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0054350
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 Compound131764947
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available