Structure Database (LMSD)

Common Name
Sugeonol
Systematic Name
8S-hydroxy-1,4R,9,9-tetramethyl-3,4,5,6,7,8-hexahydro-3a(R),7-methanoazulen-2-one
Synonyms
LM ID
LMPR0103450003
Formula
C15H22O2
Exact Mass
Calculate m/z
234.16198
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Patchoulane sesquiterpenoids [PR010345]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cyperus rotundus (#512623)
Magnoliopsida (#3398)
Structure and absolute configuration of sugeonol.,
Chem. Pharm. Bull., 1968

String Representations

InChiKey (Click to copy)
BOBZQUWDNGGBHD-OMCHNSJMSA-N
InChi (Click to copy)
InChI=1S/C15H22O2/c1-8-5-6-10-13(17)12-9(2)11(16)7-15(8,12)14(10,3)4/h8,10,13,17H,5-7H2,1-4H3/t8-,10-,13+,15+/m1/s1
SMILES (Click to copy)
[C@]123C(C)(C)[C@H](CC[C@H]1C)[C@H](O)C2=C(C)C(=O)C3

Other Databases

PubChem CID
12443126

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 3
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 243.28
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.00
Molar Refractivity 66.94

Admin

Created at
-
Updated at
-