Showing Compound Propylene glycol alginate (FDB019518)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:24 UTC

Update date

2017-04-03 04:56:12 UTC

Primary ID

FDB019518

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propylene glycol alginate

Description

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.

CAS Number

9003-11-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylate	Generator
Colloid 602	HMDB
Dricoid	HMDB
e405	HMDB
E405	db_source
FEMA 2941	HMDB
Kelcoloid	HMDB
Many other trade names	HMDB
PGAE	MeSH
Propylene glycol alginate	MeSH

Showing 1 to 10 of 12 entries

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

Chemical Formula

C17H28O13

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

440.3964

Monoisotopic Molecular Weight

440.152990982

Classification

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

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Propylene glycol alginate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9214300000-2f746ea693ecdfa5af8d	Spectrum
Predicted GC-MS	Propylene glycol alginate, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000x-4812449000-a8e7cc8cf4cd70e3f0d7	Spectrum
Predicted GC-MS	Propylene glycol alginate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Propylene glycol alginate, TBDMS_4_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Propylene glycol alginate, "Propylene glycol alginate,4TBDMS,#4" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0abc-4652900000-91cc996eaeac0bd00070	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-6971200000-74400777fdab565e4cfc	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-6940000000-13deed08b0df6aee52f3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-4249500000-8f4c7c503be84e0b7d17	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9855100000-1319974d64a95df7c1cd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fr-9830000000-e2265268cace4940a2a4	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1138900000-4172be6103cb7c952608	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-4952100000-8685132e9978679fd7fb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4u-9520000000-7da518f31588317bddb9	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kf-0135900000-68e73babcdbb162081de	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ox-1930000000-f880e2b9e3f503a7c569	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-7950000000-2b42ead404dc838be449	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39860

CRC / DFC (Dictionary of Food Compounds) ID

BWK37-U:MBQ19-U

EAFUS ID

3202

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1034071

SuperScent ID

Not Available

Wikipedia ID

Propylene_glycol_alginate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Showing 1 to 1 of 1 entries

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Propylene glycol alginate (FDB019518)

Structure for FDB019518 (Propylene glycol alginate)