ChemFOnt: Showing chemical card for Mono- and diglycerides (CFc000013582)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:00 UTC

Chemfont ID

CFc000013582

Molecule Identification

Common Name

Mono- and diglycerides

Definition

Mono- and diglycerides is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Monoglycerides, acetylated	HMDB

Chemical Formula

C₁₀₀H₁₈₈O₂₂

Average Molecular Weight

1742.5495

Monoisotopic Molecular Weight

1741.3592277

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

CAS Registry Number

67254-73-3

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

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032436)
Membrane (HMDB: HMDB0032436)

Source

Exogenous

Exogenous (HMDB: HMDB0032436)

Endogenous

Endogenous (HMDB: HMDB0032436)

Process

Naturally occurring process

Biological process

Biochemical pathway

Protein pathway

Fc Epsilon Receptor I Signaling in Mast Cells (PathBank: SMP0108139)

Role

Not Available

Physical Properties

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	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0032436

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009908

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mono- and diglycerides of fatty acids

METLIN ID

Not Available

PubChem Compound

6850771

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Mono- and diglycerides (CFc000013582)

MOL for CFc000013582 (Mono- and diglycerides)

3D MOL for CFc000013582 (Mono- and diglycerides)

3D SDF for CFc000013582 (Mono- and diglycerides)

3D-SDF for CFc000013582 (Mono- and diglycerides)

PDB for CFc000013582 (Mono- and diglycerides)

3D PDB for CFc000013582 (Mono- and diglycerides)

SMILES for CFc000013582 (Mono- and diglycerides)

INCHI for CFc000013582 (Mono- and diglycerides)

Structure for CFc000013582 (Mono- and diglycerides)

3D Structure for CFc000013582 (Mono- and diglycerides)