Structure Database (LMSD)
Common Name
Sphaerosinin
Systematic Name
Synonyms
- Spherosinin
3D model of Sphaerosinin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
DVQGSNPWOLEDRV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O5/c1-22(2)8-7-13-9-14-10-15(12-26-18(14)11-19(13)27-22)16-5-6-17(23)21(25-4)20(16)24-3/h5-9,11,15,23H,10,12H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=CC1CC(C3=CC=C(O)C(OC)=C3OC)COC=1C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
2
Rotatable Bonds
3
Van der Waals Molecular Volume
343.39
Topological Polar Surface Area
61.29
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
4.88
Molar Refractivity
104.34
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