Showing metabocard for TG(18:0/16:0/6:0) (BMDB0062146)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-25 21:54:04 UTC
Update Date2020-03-13 17:34:04 UTC
MCDB ID BMDB0062146
Secondary Accession Numbers
  • BMDB62146
Metabolite Identification
Common NameTG(18:0/16:0/6:0)
DescriptionTG(18:0/16:0/6:0) is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2R)-2-(Hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoic acidGenerator
Chemical FormulaC43H82O6
Average Molecular Weight695.123
Monoisotopic Molecular Weight694.61114036
IUPAC Name(2R)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate
Traditional Name(2R)-2-(hexadecanoyloxy)-3-(hexanoyloxy)propyl octadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C43H82O6/c1-4-7-10-12-14-16-18-20-21-23-24-26-28-30-33-36-42(45)48-39-40(38-47-41(44)35-32-9-6-3)49-43(46)37-34-31-29-27-25-22-19-17-15-13-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m1/s1
InChI KeyNJJSVYBVDBGZKT-RRHRGVEJSA-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
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
logP10.27ALOGPS
logP15.37ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity204.48 m³·mol⁻¹ChemAxon
Polarizability92.51 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, Positivesplash10-002k-3190514000-350826e5697070c817e42019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ks-4191111000-0e56288fd5adbbe849582019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-7190143000-90a86310d679a85d1aee2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0159-3390201000-7e045b658bbbc87273e92019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-3490000000-a2c21b611d982e17d10b2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-067i-5390000000-af43553de43b058db3be2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba452021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000000900-829b89c2b15c6854ba452021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7o-0090990900-54a591c53ad208788c302021-10-11View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000900-a24b8e25210e420091b92021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000900-a24b8e25210e420091b92021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0000000900-a24b8e25210e420091b92021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca8612021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000900-f4de0f441b3f958ca8612021-10-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ga-0010943000-4062e0c25160be3a7ea92021-10-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0304772
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB098154
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. GARTON GA: THE COMPOSITION AND BIOSYNTHESIS OF MILK LIPIDS. J Lipid Res. 1963 Jul;4:237-54. [PubMed:14168161 ]