Structure Database (LMSD)

Common Name
Valerenic acid
Systematic Name
Synonyms
LM ID
LMPR0103460001
Status
Active
Exact Mass
Calculate m/z
234.16198
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
FEBNTWHYQKGEIQ-SUKRRCERSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C12=C(C)CC[C@]1([H])[C@H](C)CC[C@H]2/C=C(\C)/C(=O)O

References

Reference
Fraga, B. M. Natural sesquiterpenoids. Nat. Prod. Rep., 1999, 16, 21-38.

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Valeriana officinalis (#19953)
Magnoliopsida (#3398)
Total synthesis of valerenic acid, a potent GABAA receptor modulator.,
Org Lett, 2009
Pubmed ID: 19178294

Other Databases

Wikipedia
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 253.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.79
Molar Refractivity 68.70

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Created at
-
Updated at
29th Jun 2021