Structure Database (LMSD)

Common Name
1,14-Dihydroxy-herbertene
Systematic Name
Synonyms
LM ID
LMPR0103160002
Status
Active
Exact Mass
Calculate m/z
234.16198
Formula
C15H22O2
Show lipids differing only in stereochemistry/bond geometry
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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

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Herbertane sesquiterpenoids [PR010316]

String Representations

InChiKey (Click to copy)
AOYZAQMDZPHFIS-LSDHHAIUSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-11-5-6-13(17)12(9-11)15(3)8-4-7-14(15,2)10-16/h5-6,9,16-17H,4,7-8,10H2,1-3H3/t14-,15+/m0/s1
SMILES (Click to copy)
C1=CC(C)=CC([C@@]2(C)CCC[C@@]2(C)CO)=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

PubChem CID
10868240

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

Admin

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