Showing metabocard for TG(13:0/22:0/i-24:0) (BMDB0080380)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-07 02:52:49 UTC
Update Date2020-04-22 17:40:24 UTC
BMDB IDBMDB0080380
Secondary Accession Numbers
  • BMDB80380
Metabolite Identification
Common NameTG(13:0/22:0/i-24:0)
DescriptionTG(13:0/22:0/i-24:0) 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(13:0/22:0/i-24:0) is made up of one tridecanoyl(R1), one docosanoyl(R2), and one 22-methyltricosanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-animal fats-2-docosanoyl-3-isotetracosanoyl-glycerolLipid Annotator, HMDB
TAG(59:0)Lipid Annotator, HMDB
TriacylglycerolLipid Annotator, HMDB
TAG(13:0/22:0/i-24:0)Lipid Annotator, HMDB
1-tridecyloyl-2-behenoyl-3-isotetracosanoyl-glycerolLipid Annotator, HMDB
TriglycerideLipid Annotator, HMDB
TG(13:0/22:0/i-24:0)Lipid Annotator
Tracylglycerol(59:0)Lipid Annotator, HMDB
Tracylglycerol(13:0/22:0/i-24:0)Lipid Annotator, HMDB
TG(59:0)Lipid Annotator, HMDB
Chemical FormulaC62H120O6
Average Molecular Weight961.636
Monoisotopic Molecular Weight960.908491584
IUPAC Name(2S)-2-(docosanoyloxy)-3-(tridecanoyloxy)propyl 22-methyltricosanoate
Traditional Name(2S)-2-(docosanoyloxy)-3-(tridecanoyloxy)propyl 22-methyltricosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C62H120O6/c1-5-7-9-11-13-15-17-18-19-20-21-26-29-32-35-39-43-47-51-55-62(65)68-59(56-66-60(63)53-49-45-41-37-16-14-12-10-8-6-2)57-67-61(64)54-50-46-42-38-34-31-28-25-23-22-24-27-30-33-36-40-44-48-52-58(3)4/h58-59H,5-57H2,1-4H3/t59-/m0/s1
InChI KeyPKXMEJGIYPYZID-MNPYLUJASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • 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
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell 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
logP10.58ALOGPS
logP23.66ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count60ChemAxon
Refractivity291.85 m³·mol⁻¹ChemAxon
Polarizability132.5 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, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-16edc538edaa0fef16ecView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-022h-0000099907-c495b15e2ce6006a8cb4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000009-6bde2496a564c575e216View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fvi-0009009909-942158ff4263c847abb9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0000000009-2ce8b7f7952e23ec61fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-022e-0103099907-4e6eaf55c1ee8a396442View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03k9-4105011129-d4f481b691a8c0810cd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9108000133-9b032dffa5a1853e1c20View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05i3-5519100010-528ee962f0dfa628691fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0025012209-090bd1d14400c0748a1eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0039000000-6b0eee0cb75be252cf1dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-1139000000-df726e5a9cc275d8b7b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000009-7aa616fed3a1ab9e2770View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0098990
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB070776
KNApSAcK IDNot Available
Chemspider ID74862955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131807160
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available