Caftaric Acid

Synopsis, Chemistry

REF. STANDARDS & IMPURITIES

1 USP, 3 Others

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Also known as: 67879-58-7, Trans-caftaric acid, (2r,3r)-2-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid, Caffeoyltartaricacid, Wcv7w3174l, 1234-09-9

Molecular Formula

C₁₃H₁₂O₉

Molecular Weight

312.23 g/mol

InChI Key

SWGKAHCIOQPKFW-JTNORFRNSA-N

FDA UNII

WCV7W3174L

Caftaric acid is a metabolite found in or produced by Saccharomyces cerevisiae.

1 2D Structure

Caftaric Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1

2.1.3 InChI Key

SWGKAHCIOQPKFW-JTNORFRNSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O

2.1.5 Isomeric SMILES

C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

WCV7W3174L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 67879-58-7

2. Trans-caftaric Acid

3. (2r,3r)-2-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic Acid

4. Caffeoyltartaricacid

5. Wcv7w3174l

6. 1234-09-9

7. Caffeoyltartaric Acid

8. Butanedioic Acid, 2-(((2e)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3-hydroxy-, (2r,3r)-

9. 2-caffeoyl-l-tartaric Acid

10. Unii-wcv7w3174l

11. Caffeoyl Tartaric Acid

12. Monocaffeoyltartaric Acid

13. Boc,tbu-beta-ala-oh

14. Caftaric Acid , Hplc Grade

15. Butanedioic Acid, 2-(3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)-3-hydroxy-, (r-(r*,r*-(e)))-

16. Caftaric Acid, >=97.0%

17. Chembl558557

18. Caftaric Acid [usp-rs]

19. Dtxsid3036866

20. Schembl16426394

21. Chebi:174975

22. Caftaric Acid, Analytical Standard

23. Hy-n0321

24. Zinc2389524

25. Mfcd02094177

26. S3308

27. Akos022175477

28. (2r,3r)-2-[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxy-butanedioic Acid

29. Ac-34146

30. As-79234

31. N2169

32. 879c587

33. A835919

34. Q-100761

35. Q5017207

36. Caftaric Acid, United States Pharmacopeia (usp) Reference Standard

37. (2r,3r)-2-(((2e)-3-(3,4-dihydroxyphenyl)-2-propenoyl)oxy)-3-hydroxysuccinic Acid

38. (2r,3r)-2-((e)-3-(3,4-dihydroxyphenyl)acryloyloxy)-3-hydroxysuccinic Acid

39. (2r,3r)-2-{[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic Acid

40. (2r,3r)-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioic Acid

41. 2-caffeoyl-l-tartaric Acid;2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-butanedioic Acid

42. Caftaric Acid (constituent Of Echinacea Angustifolia Root, Echinacea Pallida Root, Echinacea Purpurea Root And Echinacea Purpurea Aerial Parts) [dsc]

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂O₉
Molecular Weight	312.23 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	312.04813196 g/mol
Monoisotopic Mass	312.04813196 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	458
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1