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Also known as: 9005-34-9, 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid, Kaltostat, 3-((6-carboxy-3,4-dihydroxy-5-methoxytetrahydro-2h-pyran-2-yl)oxy)-4,5-dihydroxy-6-methoxytetrahydro-2h-pyran-2-carboxylic acid, Schembl10118904, Akos015915207

Molecular Formula

C₁₄H₂₂O₁₃

Molecular Weight

398.32 g/mol

InChI Key

GKFPPCXIBHQRQT-UHFFFAOYSA-N

Salts and esters of ALGINIC ACID that are used as HYDROGELS; DENTAL IMPRESSION MATERIALS, and as absorbent materials for surgical dressings (BANDAGES, HYDROCOLLOID). They are also used to manufacture MICROSPHERES and NANOPARTICLES for DIAGNOSTIC REAGENT KITS and DRUG DELIVERY SYSTEMS.

1 2D Structure

Kaltostat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

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)

2.1.3 InChI Key

GKFPPCXIBHQRQT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1C(C(C(OC1C(=O)O)OC2C(C(C(OC2C(=O)O)OC)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Alginate

2. Alginate, Barium

3. Alginate, Calcium

4. Alginate, Copper

5. Alginate, Potassium

6. Alginate, Sodium

7. Alginate, Sodium Calcium

8. Alginates

9. Alginic Acid, Barium Salt

10. Alginic Acid, Calcium Salt

11. Alginic Acid, Copper Salt

12. Alginic Acid, Potassium Salt

13. Alginic Acid, Sodium Salt

14. Alloid G

15. Barium Alginate

16. Calcium Alginate

17. Calcium Alginate, Sodium

18. Calginat

19. Copper Alginate

20. Kalrostat

21. Kalrostat 2

22. Kaltostat

23. Poly(mannuronic Acid), Sodium Salt

24. Potassium Alginate

25. Sodium Alginate

26. Sodium Calcium Alginate

27. Vocoloid

28. Xantalgin

2.2.2 Depositor-Supplied Synonyms

1. 9005-34-9

2. 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic Acid

3. Kaltostat

4. 3-((6-carboxy-3,4-dihydroxy-5-methoxytetrahydro-2h-pyran-2-yl)oxy)-4,5-dihydroxy-6-methoxytetrahydro-2h-pyran-2-carboxylic Acid

5. Schembl10118904

6. Akos015915207

7. A843434

8. 6-(2-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic Acid

2.3 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂O₁₃
Molecular Weight	398.32 g/mol
XLogP3	-3.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	6
Exact Mass	398.10604075 g/mol
Monoisotopic Mass	398.10604075 g/mol
Topological Polar Surface Area	202 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	541
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Minimum/Potential Fatal Human Dose

1(?). 1= PRACTICALLY NONTOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) ABOVE 15 G/KG, MORE THAN 1 QUART (2.2 LB) FOR 70 KG PERSON (150 LB). /ALGINIC ACID/

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-155

5 Pharmacology and Biochemistry

5.1 Absorption, Distribution and Excretion

ALGINATE PREPARED FROM LAMINARIA DIGITATA WAS UNABSORBED BY RATS FED AT LEVEL OF 10% OF THEIR DAILY DIET. /ALGINATE/

The Chemical Society. Foreign Compound Metabolism in Mammals Volume 3. London: The Chemical Society, 1975., p. 344

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