Structure Database (LMSD)

OH
Common Name
(+)-geosmin
Systematic Name
(4R,4aR,8aS)-4,8a-dimethyloctahydronaphthalen-4a(2H)-ol
Synonyms
LM ID
LMPR0103090008
Formula
C12H22O
Exact Mass
Calculate m/z
182.167065
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Germacrane sesquiterpenoids [PR010309]

String Representations

InChiKey (Click to copy)
JLPUXFOGCDVKGO-GRYCIOLGSA-N
InChi (Click to copy)
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m1/s1
SMILES (Click to copy)
C1C[C@]2(CCC[C@H]([C@@]2(CC1)O)C)C

References

Other Databases

Wikipedia
geosmin
CHEBI ID
46705
PubChem CID
15559490

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 200.23
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 3.40
Molar Refractivity 55.05

Admin

Created at
-
Updated at
-