Showing metabocard for TG(6:0/8:0/14:0) (BMDB0062154)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-25 21:54:38 UTC
Update Date2020-03-13 17:34:08 UTC
MCDB ID BMDB0062154
Secondary Accession Numbers
  • BMDB62154
Metabolite Identification
Common NameTG(6:0/8:0/14:0)
DescriptionTG(6:0/8:0/14:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC31H58O6
Average Molecular Weight526.799
Monoisotopic Molecular Weight526.423339588
IUPAC Name(2S)-3-(hexanoyloxy)-2-(octanoyloxy)propyl tetradecanoate
Traditional Name(2S)-3-(hexanoyloxy)-2-(octanoyloxy)propyl tetradecanoate
CAS Registry NumberNot Available
SMILES
[H][C@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC
InChI Identifier
InChI=1S/C31H58O6/c1-4-7-10-12-13-14-15-16-17-19-21-24-30(33)36-27-28(26-35-29(32)23-20-9-6-3)37-31(34)25-22-18-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
InChI KeyHMYXRAROFDYZSY-NDEPHWFRSA-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
logP8.49ALOGPS
logP10.03ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity149.27 m³·mol⁻¹ChemAxon
Polarizability66.56 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, Positivesplash10-01ta-4973350000-5ae9b4817f56ba190ee02019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-020s-7950200000-bcdf43f7d7de5f0313022019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0apl-9621300000-e7c38fe8d8f4b1e5f76a2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00os-4983020000-0e9e0123998075cb8ee82019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-4980000000-75ce72e1ff8f1a4c7d672019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05r3-8950000000-67ace0c215c8b2ef89592019-02-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable 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. Mottram HR, Evershed RP: Elucidation of the composition of bovine milk fat triacylglycerols using high-performance liquid chromatography-atmospheric pressure chemical ionisation mass spectrometry. J Chromatogr A. 2001 Aug 17;926(2):239-53. [PubMed:11556330 ]