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Also known as: 3371-27-5, (2s,3r)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol, (2s,3r)-gallocatechin, Ent-gallocatechin, Chebi:71225, (2s,3r)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

Molecular Formula

C₁₅H₁₄O₇

Molecular Weight

306.27 g/mol

InChI Key

XMOCLSLCDHWDHP-DOMZBBRYSA-N

(-)-gallocatechin is a natural product found in Senegalia catechu, Ziziphus mauritiana, and other organisms with data available.

1 2D Structure

(-)-Gallocatechin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

2.1.2 InChI

InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1

2.1.3 InChI Key

XMOCLSLCDHWDHP-DOMZBBRYSA-N

2.1.4 Canonical SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O

2.1.5 Isomeric SMILES

C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3371-27-5

2. (2s,3r)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol

3. (2s,3r)-gallocatechin

4. Ent-gallocatechin

5. Chebi:71225

6. (2s,3r)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol

7. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromene-3,5,7-triol

8. (2s,3r)-flavan-3,3',4',5,5',7-hexol

9. (2s,3r)-flavan-3,5,7,3',4',5'-hexol

10. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-chroman-3,5,7-triol

11. (2s,3r)-(-)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromene-3,5,7-triol

12. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-1(2h)-benzopyran-3,5,7-triol

13. L-gallocatechin

14. 4-gallocatechol

15. (-)-gallocatechol

16. Mfcd01632616

17. Gallocatechin (gc)

18. Chembl264167

19. Schembl1742127

20. Dtxsid10432358

21. Hy-n0521

22. Zinc3870337

23. (?)-gc

24. Bdbm50373220

25. Akos015902103

26. (-)-gallocatechin, Analytical Standard

27. (-)-gallocatechin, >=98% (hplc)

28. Ac-34046

29. As-69567

30. Cs-0009058

31. N1872

32. 371g275

33. J-500978

34. Q-100410

35. Q27139455

36. (2r,3s)-2-(3,4,5-trihydroxy-phenyl)chroman-3,5,7-triol

37. (2s,3r)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₄O₇
Molecular Weight	306.27 g/mol
XLogP3	0
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	306.07395278 g/mol
Monoisotopic Mass	306.07395278 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	380
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1