ContaminantDB: Glycerol tritetradecanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:01:58 UTC

Update Date

2016-11-09 01:17:59 UTC

Accession Number

CHEM024945

Identification

Common Name

Glycerol tritetradecanoate

Class

Small Molecule

Description

A TG(14:0/14:0/14:0) obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Propanetriol tritetradecanoate	ChEBI
1,2,3-Trimyristoylglycerol	ChEBI
1,2,3-Tritetradecanoylglycerol	ChEBI
Glycerol trimyristate	ChEBI
Glyceryl trimyristate	ChEBI
Glyceryl tritetradecanoate	ChEBI
Myristic acid triglyceride	ChEBI
Myristic triglyceride	ChEBI
Myristin	ChEBI
TAG(14:0/14:0/14:0)	ChEBI
TAG(42:0)	ChEBI
Tetradecanoic acid, 1,2,3-propanetriyl ester	ChEBI
TG 14:0/14:0/14:0	ChEBI
TG(42:0)	ChEBI
Tracylglycerol(14:0/14:0/14:0)	ChEBI
Tracylglycerol(42:0)	ChEBI
Trimyristoylglycerol	ChEBI
Tritetradecanoylglycerol	ChEBI
1,2,3-Propanetriol tritetradecanoic acid	Generator
Glycerol trimyristic acid	Generator
Glyceryl trimyristic acid	Generator
Glyceryl tritetradecanoic acid	Generator
Myristate triglyceride	Generator
Tetradecanoate, 1,2,3-propanetriyl ester	Generator
1,2,3-Tritetradecanoyl-rac-glycerol	HMDB
1-Myristoyl-2-myristoyl-3-myristoyl-glycerol	HMDB
1-Tetradecanoyl-2-tetradecanoyl-3-tetradecanoyl-glycerol	HMDB
2,3-Bis(tetradecanoyloxy)propyl myristate	HMDB
Dynasan 114	HMDB
Glycerol tritetradecanoate	HMDB
Myristin, tri- (8ci)	HMDB
Tetradecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester	HMDB
Tri-myristin	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Trimyristin	HMDB
TG(14:0/14:0/14:0)	Lipid Annotator, ChEBI

Chemical Formula

C₄₅H₈₆O₆

Average Molecular Mass

723.161 g/mol

Monoisotopic Mass

722.642 g/mol

CAS Registry Number

555-45-3

IUPAC Name

1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate

Traditional Name

trimyristin

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3

InChI Key

DUXYWXYOBMKGIN-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:77391 )
Triacylglycerols (LMGL03012616 )

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	1.3e-05 g/L	ALOGPS
logP	10.31	ALOGPS
logP	16.26	ChemAxon
logS	-7.7	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	44	ChemAxon
Refractivity	213.68 m³·mol⁻¹	ChemAxon
Polarizability	96.81 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)	splash10-01ot-3192600000-544e33d6694aa5ccf3e5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ot-3192600000-544e33d6694aa5ccf3e5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-396577773223fda3ba4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-396577773223fda3ba4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0000900700-9dda28d1e6f293f607a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000900-487bf2cf36214179ac31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0070510900-dfb0ad823350a6dc3139	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pxs-0090200000-e06b0c234354638d5127	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-0290100000-ae1db544e278fbf885f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-ef55c4ed517a7cf683c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000000900-ef55c4ed517a7cf683c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uii-0090090900-07e83a6429c414defd46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5020305900-6df82ce747d12f594b5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08g0-9151317100-81a3f1d03a780081c9c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0909-2392110000-70fab857e040f8a773cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-c83d51e3f6cbcd42c11e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-c83d51e3f6cbcd42c11e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0010900700-60e08461be3e70355fa4	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum