Showing metabocard for TG(13:0/16:1(9Z)/21:0)[iso6] (BMDB0062972)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-08-29 17:14:45 UTC
Update Date2020-06-04 20:33:41 UTC
MCDB ID BMDB0062972
Secondary Accession Numbers
  • BMDB62972
Metabolite Identification
Common NameTG(13:0/16:1(9Z)/21:0)[iso6]
DescriptionTG(13:0/16:1(9Z)/21:0)[iso6] 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. Thus, TG(13:0/16:1(9Z)/21:0)[iso6] is considered to be a triradylglycerol lipid molecule. TG(13:0/16:1(9Z)/21:0)[iso6] is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC53H100O6
Average Molecular Weight833.377
Monoisotopic Molecular Weight832.75199094
IUPAC Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tridecanoyloxy)propyl henicosanoate
Traditional Name(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tridecanoyloxy)propyl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h20,23,50H,4-19,21-22,24-49H2,1-3H3/b23-20-/t50-/m0/s1
InChI KeyYBSVRQOYFXBGQD-YVMYVILJSA-N
Chemical Taxonomy
ClassificationNot classified
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
logP10.69ALOGPS
logP19.45ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity251.61 m³·mol⁻¹ChemAxon
Polarizability111.92 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aps-0495062050-293ef6bb5733d5ab9b4c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0494021300-24f3226ac5f8397e1dab2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-0793003600-70cbc6fa0e4527dcf32e2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-06vj-0498030020-86ad477b0d003a5676362019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-06vj-0398010000-5a03e5efe2732c3b999f2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0nos-3295000000-16a40daceb0ee22dc73e2019-02-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified498 +/- 9 uM details
Detected and Quantified715 +/- 9 uM details
Detected and Quantified2078 +/- 111 uM details
Detected and Quantified43 +/- 1 uM details
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.