Structure Database (LMSD)
Common Name
Rotenone
Systematic Name
(2R,6aS,12aS)-1,2,6,6a,12,12a- hexahydro-2-isopropenyl-8,9- dimethoxychromeno[3,4-b] furo(2,3-h)chromen-6-one
Synonyms
- Tubotoxin
No other lipid differing only in stereochemistry/bond geometry found
3D model of Rotenone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
JUVIOZPCNVVQFO-HBGVWJBISA-N
InChi (Click to copy)
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
SMILES (Click to copy)
C12O[C@@]([H])(C(=C)C)CC1=C1O[C@]3([H])COC4C=C(OC)C(OC)=CC=4[C@]3([H])C(=O)C1=CC=2
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
KEGG ID
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID
Cayman ID
PDB ID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
5
Aromatic Rings
2
Rotatable Bonds
3
Van der Waals Molecular Volume
354.48
Topological Polar Surface Area
69.43
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
4.56
Molar Refractivity
107.42
Admin
Created at
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Updated at
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