ALGINIC ACID (CED0004227)

Record Information

Version

1.0

Creation Date

2016-05-19 01:53:04 UTC

Update Date

2026-04-14 19:26:38 UTC

Accession Number

CHEM004633

Identification

Common Name

ALGINIC ACID

Class

Small Molecule

Description

ALGINIC ACID belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. This substance is characterized by the chemical formula C14H22O13 and has an average molecular weight of 398.32 g/mol. It is classified as an organic oxygen compound and an organooxygen compound. In industrial applications, ALGINIC ACID serves several roles, acting as a viscosity modifier, thickening agent, binder, and emulsifier. It is further utilized as a softener, conditioner, and anti-streaking agent, as well as among processing aids not otherwise specified. Regarding its presence in commercial products, it is found in healthcare, pharmaceuticals, and veterinary products, specifically within drugs used for acid related disorders. Recorded exposure routes for this compound include oral and topical administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alginic acid, sodium calcium	Generator

Chemical Formula

C₁₄H₂₂O₁₃

Average Molecular Mass

398.317 g/mol

Monoisotopic Mass

398.106 g/mol

CAS Registry Number

9005-32-7

IUPAC Name

3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

Traditional Name

3-[(6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl)oxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

SMILES

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

InChI Identifier

InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)

InChI Key

GKFPPCXIBHQRQT-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Pyran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	71.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.8	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.57 m³·mol⁻¹	ChemAxon
Polarizability	35.46 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0gir-2629000000-6c5d62d02ec2cf5a9095	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
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Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0537-0649000000-fd1185fda6020ba2a262	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-0942000000-775d60ac1283c12cce3d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-2910000000-246a63743179c0dbf764	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k92-0449000000-83d7affd8302635a4672	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bti-2955000000-3d8b3cb37d940e57b998	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fr-5941000000-51b0c6a2790bf9d4331d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0019000000-7cb6ed47fe0374a3e7b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2941000000-60bf3e28b7aaa196c7f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9630000000-15ff7b060981251278ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0109000000-ae2d0f046c91df8a4987	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-1932000000-82f8ef1133ed4a2ea59f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ap4-4951000000-e123e07eeb57e3b66363	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5386.0	Log mg/kg	[3000:9600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
242	Drugs for acid related disorders	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Endopolygalactyuronase	P79074	Chondrostereum purpureum	Predicted (SEA)	0.0778492
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Neurotrophic factor BDNF precursor form	P23560	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Pleiotrophin	P21246	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	1.16774
Click to view 3D structure	Solute carrier organic anion transporter family member 1B2	Q9QZX8	Rattus norvegicus	Predicted (SEA)	2.95827
Click to view 3D structure	Bone morphogenetic protein 6	P22004	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Platelet factor 4	P02776	Humans	Predicted (SEA)	1.47914
Click to view 3D structure	Antithrombin-III	P01008	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Interferon gamma	P01579	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1	P54751	Mus musculus	Predicted (SEA)	4.5931
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	17.6718
Click to view 3D structure	Fucose-binding lectin PA-IIL	Q9HYN5	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	2.17978
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	11.9888
Click to view 3D structure	Alpha-amylase	Q7M328	Sus scrofa domesticus	Predicted (SEA)	2.49118
Click to view 3D structure	ATP-binding cassette sub-family C member 3	O88563	Rattus norvegicus	Predicted (SEA)	14.0907
Click to view 3D structure	Multidrug resistance associated protein	Q96QA9	Homo sapiens	Predicted (SEA)	14.0907
Click to view 3D structure	Midkine	P21741	Humans	Predicted (SEA)	0.856341
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	16.1926
Click to view 3D structure	ATP-binding cassette sub-family C member 2	Q63120	Rattus norvegicus	Predicted (SEA)	3.03612
Click to view 3D structure	Endo-beta-N-acetylglucosaminidase	Q9ZB22	Arthrobacter protophormiae	Predicted (SEA)	7.94062
Click to view 3D structure	Gap junction beta-2 protein	P29033	Humans	Predicted (SEA)	5.83869
Click to view 3D structure	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	20.8636
Click to view 3D structure	Killer cell lectin-like receptor subfamily B member 1A	P27471	Rattus norvegicus	Predicted (SEA)	10.821