ContaminantDB: Glycerol tritetracosanoate

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:09:47 UTC

Update Date

2016-11-09 01:18:01 UTC

Accession Number

CHEM025135

Identification

Common Name

Glycerol tritetracosanoate

Class

Small Molecule

Description

Probable constituent of fats.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Propanetriyl tetracosanoate, 9ci	HMDB
1-Lignoceroyl-2-lignoceroyl-3-lignoceroyl-glycerol	HMDB
1-Tetracosanoyl-2-tetracosanoyl-3-tetracosanoyl-glycerol	HMDB
Glycerol tritetracosanoate	HMDB
TAG(24:0/24:0/24:0)	HMDB
TAG(72:0)	HMDB
TG(72:0)	HMDB
Tracylglycerol(24:0/24:0/24:0)	HMDB
Tracylglycerol(72:0)	HMDB
Triacylglycerol	HMDB
Triglyceride	HMDB
Trilignocerin	HMDB
TG(24:0/24:0/24:0)	Lipid Annotator

Chemical Formula

C₇₅H₁₄₆O₆

Average Molecular Mass

1143.958 g/mol

Monoisotopic Mass

1143.112 g/mol

CAS Registry Number

56933-26-7

IUPAC Name

1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate

Traditional Name

1,3-bis(tetracosanoyloxy)propan-2-yl tetracosanoate

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-73(76)79-70-72(81-75(78)69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3

InChI Key

KNXWLXDVNAYUHZ-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

Not Available

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	10.45	ALOGPS
logP	29.59	ChemAxon
logS	-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	74	ChemAxon
Refractivity	351.71 m³·mol⁻¹	ChemAxon
Polarizability	161.01 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
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	splash10-03di-0900000000-43a4868e373d4c2ec190	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-43a4868e373d4c2ec190	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-0700000900-47f822dd19da4f41108e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-6ecbc9751bb28d63c1c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-6ecbc9751bb28d63c1c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uji-0909000900-c073c639eee1f924924e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-e1b73eaa998058bb6d61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-e1b73eaa998058bb6d61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-0701000900-2e10b2a9b715349f858a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-910890e90a9a6d4c1845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-910890e90a9a6d4c1845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-910890e90a9a6d4c1845	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-3901000100-56112e34a9b29325a724	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004m-9706000400-bedeb1d897f26147c1a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0piv-9302200100-c8b6f4eadc138c09ffe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0905000700-baced9f9553704411020	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-0209100200-27dadd01dd19b76a4386	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009200110-f3379e6f28b86d0d8258	Spectrum