Structure Database (LMSD)
Common Name
Calopogoniumisoflavone A
Systematic Name
Synonyms
3D model of Calopogoniumisoflavone A
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)
QLPJSBWLIFSIMS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O4/c1-21(2)11-10-15-18(25-21)9-8-16-19(22)17(12-24-20(15)16)13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC(OC)=CC=3)C(=O)C=1C=C2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
301.12
Topological Polar Surface Area
50.74
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
5.84
Molar Refractivity
98.83
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Updated at
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