ContaminantDB: Tripalmitin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:32:23 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018795

Identification

Common Name

Tripalmitin

Class

Small Molecule

Description

TG(16:0/16:0/16:0) 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(16:0/16:0/16:0) is made up of one hexadecanoyl(R1), one hexadecanoyl(R2), and one hexadecanoyl(R3).

Contaminant Sources

FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Propanetriol trihexadecanoate	ChEBI
1,2,3-Propanetriyl trihexadecanoate	ChEBI
1,2,3-Trihexadecanoylglycerol	ChEBI
Glycerin tripalmitate	ChEBI
Glycerol tripalmitate	ChEBI
Glyceryl trihexadecanoate	ChEBI
Glyceryl tripalmitate	ChEBI
Hexadecanoic acid, 1,2,3-propanetriyl ester	ChEBI
Palmitic acid triglycerin ester	ChEBI
Palmitic triglyceride	ChEBI
TG 16:0/16:0/16:0	ChEBI
Triglyceryl palmitate	ChEBI
Trihexadecanoylglycerol	ChEBI
Tripalmitoylglycerol	ChEBI
1,2,3-Propanetriol trihexadecanoic acid	Generator
1,2,3-Propanetriyl trihexadecanoic acid	Generator
Glycerin tripalmitic acid	Generator
Glycerol tripalmitic acid	Generator
Glyceryl trihexadecanoic acid	Generator
Glyceryl tripalmitic acid	Generator
Hexadecanoate, 1,2,3-propanetriyl ester	Generator
Palmitate triglycerin ester	Generator
Triglyceryl palmitic acid	Generator
Glycero-tripalmitate	MeSH
Tripalmitoyl glycerol	MeSH
Tripalmitylglycerol	MeSH
1-palmitoyl-2-palmitoyl-3-palmitoyl-glycerol	Lipid Annotator, HMDB
TG(16:0/16:0/16:0)	Lipid Annotator, ChEBI
TG(48:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(48:0)	Lipid Annotator, HMDB
TAG(16:0/16:0/16:0)	Lipid Annotator, HMDB
Tracylglycerol(16:0/16:0/16:0)	Lipid Annotator, HMDB
TAG(48:0)	Lipid Annotator, HMDB
1-hexadecanoyl-2-hexadecanoyl-3-hexadecanoyl-glycerol	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
1,2,3-Trihexadecanoyl-sn-glycerol	HMDB
Barolub LCD	HMDB
Dynasan 116	HMDB
Dynosan 114	HMDB
Spezialfett 116	HMDB
Triglyceride PPP	HMDB
Tripalmitate	HMDB
Tripalmitin	HMDB

Chemical Formula

C₅₁H₉₈O₆

Average Molecular Mass

807.320 g/mol

Monoisotopic Mass

806.736 g/mol

CAS Registry Number

555-44-2

IUPAC Name

1,3-bis(hexadecanoyloxy)propan-2-yl hexadecanoate

Traditional Name

tripalmitin

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3

InChI Key

PVNIQBQSYATKKL-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

triglyceride (CHEBI:77393 )
Triacylglycerols (LMGL03010001 )
a triacylglycerol (CPD66-35 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.2e-05 g/L	ALOGPS
logP	10.59	ALOGPS
logP	18.92	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	241.29 m³·mol⁻¹	ChemAxon
Polarizability	109.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udr-4266090000-d72def42ee8b15e7d8ab	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-5255090000-f2b69e4c01f94e964a8e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udr-4266090000-d72def42ee8b15e7d8ab	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-5255090000-f2b69e4c01f94e964a8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0udr-4266090000-d72def42ee8b15e7d8ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0udi-5255090000-08a84d0a82ce5839332e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (ACQUITY UPLC System, Waters) 30V, Positive	splash10-0udi-0000090000-b971f7be0932cc17d4fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (ACQUITY UPLC System, Waters) 30V, Positive	splash10-0udi-0000090000-ba2f475d5deb56cbcb0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-2dcd9d1c90fb060e2d76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-2dcd9d1c90fb060e2d76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-0000090070-5e4488c43f4273c179dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0070080190-e59a843e2ac9eb401541	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053r-0090020000-1e6cc9453781ea6f2f0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1090010000-52dbd7332c4689b8becb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000090-497b97a123d4ddbee56b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000000090-497b97a123d4ddbee56b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-0090090090-3d1ee4df7694f2a67b63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000000090-feacb9716f0cce2e39b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0000000090-c9b5cf0ac5a5011ec584	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-0010090070-13293a79e092976cb1e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-4130052390-48f5c7a747823dfa0644	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9150123400-dde2539447879b15fbf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000l-4496013000-d20d940fe1d4244aa3e7	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum