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Chemistry

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Also known as: 3569-10-6, (-)-valerenic acid, Valerenicacid, Chebi:9921, 34ndb285pm, (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic acid

Molecular Formula

C₁₅H₂₂O₂

Molecular Weight

234.33 g/mol

InChI Key

FEBNTWHYQKGEIQ-SUKRRCERSA-N

FDA UNII

34NDB285PM

(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid is a natural product found in Valeriana officinalis and Homo sapiens with data available.

1 2D Structure

Valerenic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid

2.1.2 InChI

InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

2.1.3 InChI Key

FEBNTWHYQKGEIQ-SUKRRCERSA-N

2.1.4 Canonical SMILES

CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O

2.2 Other Identifiers

2.2.1 UNII

34NDB285PM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3569-10-6

2. (-)-valerenic Acid

3. Valerenicacid

4. Chebi:9921

5. 34ndb285pm

6. (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylacrylic Acid

7. (2e)-3-[(4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl]-2-methylprop-2-enoic Acid

8. (2e)-3-[(4s,7r,7ar)-2,4,5,6,7,7a-hexadydro-3,7-dimethyl-1h-inden-4-yl]-2-methyl-2-propenoic Acid

9. (2e)-3-((4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl)-2-methylacrylic Acid

10. Valerian Dry Extract

11. Dsstox_cid_14089

12. Dsstox_rid_79112

13. Unii-34ndb285pm

14. Dsstox_gsid_34089

15. Schembl403082

16. Schembl403083

17. Chembl1545045

18. Dtxsid8034089

19. Valerenic Acid [usp-rs]

20. Valerenic Acid, Analytical Standard

21. (e)-3-((4s,7r,7ar)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1h-inden-4-yl)-2-methylacrylic Acid

22. Tox21_200313

23. Bdbm50341378

24. Mfcd00075694

25. Zinc15657741

26. Akos024457400

27. Ncgc00091912-01

28. Ncgc00091912-02

29. Ncgc00257867-01

30. 2-propenoic Acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1h-inden-4-yl)-2-methyl-, (4s-(4alpha(e),7beta,7aalpha))-

31. Cas-3569-10-6

32. Hy-103524

33. B7254

34. Cs-0028025

35. C09743

36. 569v106

37. Valerenic Acid (constituent Of Valerian) [dsc]

38. Valerenic Acid, Primary Pharmaceutical Reference Standard

39. Valerenic Acid, United States Pharmacopeia (usp) Reference Standard

40. Valerian Standardised Dry Extract, European Pharmacopoeia (ep) Reference Standard

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₂O₂
Molecular Weight	234.33 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	234.161979940 g/mol
Monoisotopic Mass	234.161979940 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1