Structure Database (LMSD)

Common Name
Herbertene-1,2-diol
Systematic Name
Synonyms
LM ID
LMPR0103160011
Status
Active
Exact Mass
Calculate m/z
234.16198
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)
GPNWEPCCGRBHED-OAHLLOKOSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-10-8-11(13(17)12(16)9-10)15(4)7-5-6-14(15,2)3/h8-9,16-17H,5-7H2,1-4H3/t15-/m1/s1
SMILES (Click to copy)
C1(O)C=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 17
Rings 2
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 242.10
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 3.87
Molar Refractivity 69.49

Admin

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