Structure Database (LMSD)

Common Name
Valerenal
Systematic Name
Synonyms
LM ID
LMPR0103040001
Status
Active
Exact Mass
Calculate m/z
218.167065
Formula


Download as...
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)
RJZWGDPBGWGJNU-MTXIQXFFSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@]([H])(C)CC[C@](/C=C(/C=O)\C)([H])C1=C(C)CC2

References

Reference
WHO monographs on selected medicinal plants. Vol I, 1999.

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 244.21
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 3.90
Molar Refractivity 67.13

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Created at
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Updated at
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