Showing metabocard for TG(18:0/16:0/18:0) (BMDB0062075)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2018-06-25 21:48:46 UTC
Update Date2020-04-22 15:51:21 UTC
MCDB ID BMDB0062075
Secondary Accession Numbers
  • BMDB62075
Metabolite Identification
Common NameTG(18:0/16:0/18:0)
DescriptionTG(18:0/16:0/18:0), also known as triacylglycerol(52:0) or 2-palmitodistearin, 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. TG(18:0/16:0/18:0) exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3-Dioctadecanoyl-2-hexadecanoylglycerolChEBI
2-(Hexadecanoyloxy)propane-1,3-diyl dioctadecanoateChEBI
2-PalmitodistearinChEBI
Glycerol 1,3-dioctadecanoate 2-hexadecanoateChEBI
Glycerol 2-hexadecanoate 1,3-dioctadecanoateChEBI
TAG(18:0/16:0/18:0)ChEBI
TAG(52:0)ChEBI
TG(52:0)ChEBI
Triacylglycerol(18:0/16:0/18:0)ChEBI
Triacylglycerol(52:0)ChEBI
2-(Hexadecanoyloxy)propane-1,3-diyl dioctadecanoic acidGenerator
Glycerol 1,3-dioctadecanoic acid 2-hexadecanoic acidGenerator
Glycerol 2-hexadecanoic acid 1,3-dioctadecanoic acidGenerator
1-Octadecanoyl-2-hexadecanoyl-3-octadecanoyl-glycerolHMDB
1-Stearoyl-2-palmitoyl-3-stearoyl-glycerolHMDB
a,A'-distearopalmitinHMDB
Octadecanoic acid 2-[(1-oxohexadecyl)oxy]-1,3-propanediyl ester, 9ciHMDB
Tracylglycerol(18:0/16:0/18:0)HMDB
Tracylglycerol(52:0)HMDB
TriacylglycerolHMDB
TriglycerideHMDB
TG(18:0/16:0/18:0)Lipid Annotator
Chemical FormulaC55H106O6
Average Molecular Weight863.4265
Monoisotopic Molecular Weight862.798941124
IUPAC Name2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl octadecanoate
Traditional Name2-(hexadecanoyloxy)-3-(octadecanoyloxy)propyl octadecanoate
CAS Registry Number2190-24-1
SMILES
[H]C(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3
InChI KeyZGVGTPFSVCXVNJ-UHFFFAOYSA-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
StateSolid
Experimental Properties
PropertyValueReference
Melting Point68 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP20.7Extrapolated
Predicted Properties
PropertyValueSource
logP10.66ALOGPS
logP20.7ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity259.69 m³·mol⁻¹ChemAxon
Polarizability118.32 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, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b12017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-0b297ecc356d1befc4b12017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bxr-0000099070-f63149192d0d47ae5f172017-10-04View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-93d8699dad5e4e3686212021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-93d8699dad5e4e3686212021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bxr-0030099070-f76ba06cf4995c0b88cc2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0061042090-fd711b07f03421819a3f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0093010000-e2e6eb8b289040fa2fe72021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-1091010000-2fdffb571f3b65b3c23f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee122021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0000000090-1faf87895f2770b7ee122021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04jo-0090099090-345bb3e2b02a9714d69d2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dr-5250021390-1150cf01c1a0dd9358c82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9240110410-c89ec26a24434e07f9eb2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05n0-5396211000-cd19c6a124674ab133852021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921b2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-07226c06cd19fb8c921b2021-09-23View Spectrum
Concentrations
StatusValueReferenceDetails
Detected but not QuantifiedNot Applicable details
HMDB IDHMDB0044722
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003080
KNApSAcK IDNot Available
Chemspider ID474863
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound545567
PDB IDNot Available
ChEBI ID132773
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 ]