Structure Database (LMSD)

Common Name
(-)-alpha-Bisabolol
Systematic Name
Synonyms
LM ID
LMPR0103060001
Status
Active
Exact Mass
Calculate m/z
222.198365
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)
RGZSQWQPBWRIAQ-CABCVRRESA-N
InChi (Click to copy)
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
SMILES (Click to copy)
[C@@]1([H])(CC=C(C)CC1)[C@](O)(C)CC/C=C(\C)/C

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 259.21
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.52
Molar Refractivity 70.90

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Created at
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Updated at
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