Showing metabocard for TG(22:1(13Z)/O-18:0/24:1(15Z)) (BMDB0105689)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-26 08:14:49 UTC
Update Date2020-04-22 19:56:40 UTC
BMDB IDBMDB0105689
Secondary Accession NumbersNone
Metabolite Identification
Common NameTG(22:1(13Z)/O-18:0/24:1(15Z))
DescriptionTG(22:1(13Z)/O-18:0/24:1(15Z)) 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(22:1(13Z)/O-18:0/24:1(15Z)) is made up of one 13Z-docosenoyl(R1), one octadecyl(R2), and one 15Z-tetracosenoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(13Z-Docosenoyl)-2-octadecanyl-3-(15Z-tetracosanoyl)-glycerolHMDB
1-Erucoyl-2-stearyl-3-nervonoyl-glycerolHMDB
TAG(22:1/18:0/24:1)HMDB
TAG(64:2)HMDB
TG(22:1/18:0/24:1)HMDB
TG(64:2)HMDB
Tracylglycerol(22:1/18:0/24:1)HMDB
Tracylglycerol(64:2)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(22:1(13Z)/o-18:0/24:1(15Z))Lipid Annotator
(2R)-3-[(13Z)-Docos-13-enoyloxy]-2-(octadecyloxy)propyl (15Z)-tetracos-15-enoic acidGenerator
Chemical FormulaC67H128O5
Average Molecular Weight1013.756
Monoisotopic Molecular Weight1012.976177222
IUPAC Name(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
Traditional Name(2R)-3-[(13Z)-docos-13-enoyloxy]-2-(octadecyloxy)propyl (15Z)-tetracos-15-enoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C67H128O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,65H,4-24,27,30-64H2,1-3H3/b28-25-,29-26-/t65-/m0/s1
InChI KeyNIZQUQJDVDWUHA-UAVZDZOLSA-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
logP10.84ALOGPS
logP25.69ChemAxon
logS-8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.83 ŲChemAxon
Rotatable Bond Count64ChemAxon
Refractivity317.38 m³·mol⁻¹ChemAxon
Polarizability140.78 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, Positivesplash10-01ot-3019005101-31bc9196fd8be79832f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0h4k-0029002012-bb291f5abbe44cb7ab61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0069000574-a5c6945ca6be707b3abeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1009000000-f339a01a2fc8b2355895View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014r-0009000000-81aaa00f4a5f62bbd6c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1019000000-57d8b0a58949e0e6d7d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03y0-4009002100-1320a2cce844fc1bfd2cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mk-0059303000-20053984aa1f33f454b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-1009000000-783fa5da82f7f187982cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-9203003210-290a836ae2d9ca168a00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aba-9212000120-23e145c66de1cce36087View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-6329101400-623239c6623d4b4cc1a4View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0051902
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 Compound131762594
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available