Structure Database (LMSD)

Common Name
1,13-Dihydroxy-herbertene
Systematic Name
Synonyms
LM ID
LMPR0103160001
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)
RWRCROWOIGNRGD-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(10-16)8-4-7-14(15,2)3/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t15-/m0/s1
SMILES (Click to copy)
C1=CC(C)=CC([C@@]2(CO)CCCC2(C)C)=C1O

References

Reference
Herbertane-type sesquiterpenoids from the liverwort Herbertus sakuraii.
Phytochemistry, 2000
DOI: 10.1016/s0031-9422(00)00317-4
PMID: 11142851

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

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 2
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 242.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.43
Molar Refractivity 69.73

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Created at
-
Updated at
8th Dec 2020