Structure Database (LMSD)

Common Name
alpha-herbertenol
Systematic Name
Synonyms
LM ID
LMPR0103160009
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)
OJURUWLXPJSRPZ-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C15H22O/c1-11-6-7-13(16)12(10-11)15(4)9-5-8-14(15,2)3/h6-7,10,16H,5,8-9H2,1-4H3/t15-/m1/s1
SMILES (Click to copy)
C1C=C(C)C=C([C@@]2(C)CCCC2(C)C)C=1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Herbertus sakuraii (#280633)
Jungermanniopsida (#186771)
Herbertane-type sesquiterpenoids from the liverwort Herbertus sakuraii.,
Phytochemistry, 2000
Pubmed ID: 11142851

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 2
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 233.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.17
Molar Refractivity 67.83

Admin

Created at
8th Dec 2020
Updated at
8th Dec 2020