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ANALYTICAL

1 BioAnalytical Methods

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1 BioAnalytical Methods

Synopsis

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Chemistry

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Also known as: Ursodeoxycholylglycine, 64480-66-6, Glycoursodeoxycholate, Gudca, Glycylursodeoxycholic acid, Glycine ursodeoxycholic acid

Molecular Formula

C₂₆H₄₃NO₅

Molecular Weight

449.6 g/mol

InChI Key

GHCZAUBVMUEKKP-XROMFQGDSA-N

FDA UNII

PF1G5J2X2A

1 2D Structure

Glycoursodeoxycholic acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1

2.1.3 InChI Key

GHCZAUBVMUEKKP-XROMFQGDSA-N

2.1.4 Canonical SMILES

CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

2.1.5 Isomeric SMILES

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

2.2 Other Identifiers

2.2.1 UNII

PF1G5J2X2A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Glycine Ursodeoxycholic Acid

2.3.2 Depositor-Supplied Synonyms

1. Ursodeoxycholylglycine

2. 64480-66-6

3. Glycoursodeoxycholate

4. Gudca

5. Glycylursodeoxycholic Acid

6. Glycine Ursodeoxycholic Acid

7. Pf1g5j2x2a

8. Chembl409348

9. Chebi:89929

10. 2-[[(4r)-4-[(3r,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic Acid

11. N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)-glycine

12. N-[(3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl]glycine

13. Unii-pf1g5j2x2a

14. Ccris 9498

15. Glycylursodeoxycholate

16. Glycine, N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]-

17. Schembl231609

18. 3.alpha.,7.beta.-dihydroxy-5.beta.-cholanoylglycine

19. Gtpl4715

20. Dtxsid20862344

21. Glycine, N-((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)-

22. Amy40653

23. Hy-n1424

24. N-(3.alpha.,7.beta.-dihydroxy-5.beta.-cholan-24-oyl)glycine

25. 3a,7b-dihydroxy-5b-cholanoylglycine

26. Bdbm50375586

27. Lmst05030016

28. Mfcd00137427

29. S6146

30. Zinc13542524

31. Ursodeoxycholylglycine, (+)-

32. Akos027250703

33. Cs-6300

34. As-58487

35. Glycoursodeoxycholic Acid, >=96.0% (tlc)

36. 3alpha,7beta-dihydroxy-5beta-cholanoylglycine

37. 3alpha,7beta-dihydroxy-5beta-cholanoyl Glycine

38. D78413

39. N-(3a,7b-dihydroxy-5b-cholan-24-oyl)glycine

40. A867877

41. Q27077819

42. N-(3alpha,7beta-dihydroxy-5beta-cholan-24-oyl)glycine

43. N-[(3a,5b,7b)-3,7-dihydroxy-24-oxocholan-24-yl]glycine

44. Glycine, N-((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)-

45. N-((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)glycine

2.4 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₃NO₅
Molecular Weight	449.6 g/mol
XLogP3	4.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	449.31412347 g/mol
Monoisotopic Mass	449.31412347 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	727
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