Dermatan Sulfate

Synopsis, Chemistry

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Also known as: Dermatan sulfate, Beta-heparin, Chondroitin sulfate b, 24967-94-0, (2r,3s,4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate, Dermatan 4-sulfate

Molecular Formula

C₁₄H₂₁NO₁₅S-₂

Molecular Weight

475.4 g/mol

InChI Key

AVJBPWGFOQAPRH-FWMKGIEWSA-L

A naturally occurring glycosaminoglycan found mostly in the skin and in connective tissue. It differs from CHONDROITIN SULFATE A (see CHONDROITIN SULFATES) by containing IDURONIC ACID in place of glucuronic acid, its epimer, at carbon atom 5. (from Merck, 12th ed)

1 2D Structure

Dermatan Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

2.1.2 InChI

InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-2/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1

2.1.3 InChI Key

AVJBPWGFOQAPRH-FWMKGIEWSA-L

2.1.4 Canonical SMILES

CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)[O-])OC2C(C(C(C(O2)C(=O)[O-])O)O)O

2.1.5 Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Beta Heparin

2. Beta-heparin

3. Chondroitin Sulfate B

4. Dermatan Sulfate

5. Sulfate B, Chondroitin

6. Sulfate, Dermatan

2.2.2 Depositor-Supplied Synonyms

1. Dermatan Sulfate

2. Beta-heparin

3. Chondroitin Sulfate B

4. 24967-94-0

5. (2r,3s,4s,5r,6r)-6-[(2r,3r,4r,5r,6r)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

6. Dermatan 4-sulfate

7. Desmin 370

8. Chondroitinsulfuric Acid

9. Dermatan Hydrogen Sulfate

10. Chondroitinsulfuric Acid B

11. Chondroitin Sulfate Type B

12. Mf 701 (polysaccharide)

13. Chondroitinsulfuric Acid Type B

14. Chondroitinsulfuric Acid, Type B

15. Chondroitinsulfuric Acids, Type B

16. Mf701

17. Dermatan, Hydrogen Sulfate (ester)

18. Einecs 246-552-8

19. Ds 435

20. Mf 701

21. Dermatan Sulfate, Low Molecular Weight

22. Dermatan 4'-sulfate

23. 54328-33-5

24. Dermatan Sulfate Polyanion

25. Chebi:58465

26. Yd58324

27. Danaparoid Sodium - Mixture Of Dermatan Sulfate, Heparan Sulfate And Chondroitin Sulfate

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₁NO₁₅S-₂
Molecular Weight	475.4 g/mol
XLogP3	-4.3
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	5
Exact Mass	475.06319014 g/mol
Monoisotopic Mass	475.06319014 g/mol
Topological Polar Surface Area	273 Å²
Heavy Atom Count	31
Formal Charge	-2
Complexity	737
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1