ContaminantDB: MONO- AND DIGLYCERIDES

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:03 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006823

Identification

Common Name

MONO- AND DIGLYCERIDES

Class

Small Molecule

Description

It is used as a food additive .

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Monoglycerides, acetylated	HMDB

Chemical Formula

C₁₀₀H₁₈₈O₂₂

Average Molecular Mass

1742.550 g/mol

Monoisotopic Mass

1741.359 g/mol

CAS Registry Number

67254-73-3

IUPAC Name

2,3-bis(acetyloxy)propyl icosanoate; 2,3-bis(acetyloxy)propyl octadecanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl octadecanoate

Traditional Name

2,3-bis(acetyloxy)propyl icosanoate; 2,3-bis(acetyloxy)propyl octadecanoate; 3-(acetyloxy)-2-hydroxypropyl icosanoate; 3-(acetyloxy)-2-hydroxypropyl octadecanoate

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(C)=O.CCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O.CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C27H50O6.C25H46O6.C25H48O5.C23H44O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)32-23-26(33-25(3)29)22-31-24(2)28;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)30-22-24(27)21-29-23(2)26;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h26H,4-23H2,1-3H3;24H,4-21H2,1-3H3;24,27H,3-22H2,1-2H3;22,25H,3-20H2,1-2H3

InChI Key

RBWQSBMSOGTQAQ-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
1,3-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Not Available

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
logP	7.74	ChemAxon
pKa (Strongest Basic)	-6.5	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	96	ChemAxon
Refractivity	130.81 m³·mol⁻¹	ChemAxon
Polarizability	59.41 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000000900-83a7fab694ff56ebafc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000000900-83a7fab694ff56ebafc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000000900-83a7fab694ff56ebafc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000900-3a6ca58a6fc4ee235db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000000900-3a6ca58a6fc4ee235db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000000900-3a6ca58a6fc4ee235db0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032436

FooDB ID

FDB009908

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Mono- and diglycerides of fatty acids

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6850771

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

MONO- AND DIGLYCERIDES (CHEM006823)

Structure for CHEM006823: MONO- AND DIGLYCERIDES