ChemFOnt: Showing chemical card for Propylene glycol alginate (CFc000020753)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:18 UTC

Chemfont ID

CFc000020753

Molecule Identification

Common Name

Propylene glycol alginate

Definition

Propylene glycol alginate is a stabiliser, emulsifier, thickener, formulation aid, surface active agent and flavouring adjunct or adjuvant for foodstuffs Propylene glycol alginate (PGA) is an emulsifier, stabilizer, and thickener used in food products. It is a food additive with E number E405. Chemically, propylene glycol alginate is an ester of alginic acid, which is derived from kelp. Some of the carboxyl groups are esterified with propylene glycol, some are neutralized with an appropriate alkali, and some remain free.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Propylene glycol alginic acid	Generator
Colloid 602	HMDB
Dricoid	HMDB
e405	HMDB
FEMA 2941	HMDB
Kelcoloid	HMDB
Many other trade names	HMDB
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylate	Generator
Propylene glycol alginate	MeSH
Propylene glycol alginate ester	MeSH
PGAE	MeSH

Chemical Formula

C₁₇H₂₈O₁₃

Average Molecular Weight

440.3964

Monoisotopic Molecular Weight

440.152990982

IUPAC Name

3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

Traditional Name

3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

CAS Registry Number

9003-11-6

SMILES

COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)

InChI Key

HDSBZMRLPLPFLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Pyran
Oxane
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Bland

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039860)
Cytoplasm (HMDB: HMDB0039860)

Source

Exogenous

Exogenous (HMDB: HMDB0039860)

Food

Food (HMDB: HMDB0039860)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039860)

Biological role

Nutrient (HMDB: HMDB0039860)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	61 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.4	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.62 m³·mol⁻¹	ChemAxon
Polarizability	41.73 Å³	ChemAxon
Number of Rings	2	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

HMDB0039860

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019518

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propylene glycol alginate

METLIN ID

Not Available

PubChem Compound

131752735

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Propylene glycol alginate (CFc000020753)

MOL for CFc000020753 (Propylene glycol alginate)

3D MOL for CFc000020753 (Propylene glycol alginate)

3D SDF for CFc000020753 (Propylene glycol alginate)

3D-SDF for CFc000020753 (Propylene glycol alginate)

PDB for CFc000020753 (Propylene glycol alginate)

3D PDB for CFc000020753 (Propylene glycol alginate)

SMILES for CFc000020753 (Propylene glycol alginate)

INCHI for CFc000020753 (Propylene glycol alginate)

Structure for CFc000020753 (Propylene glycol alginate)

3D Structure for CFc000020753 (Propylene glycol alginate)