Structure Database (LMSD)
Common Name
Pumilaisoflavone A
Systematic Name
Synonyms
3D model of Pumilaisoflavone 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)
KUMFNGIFCQBBKW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H28O7/c1-8-26(2,3)34-25-20(30-6)11-15(12-21(25)31-7)17-14-32-19-13-18-16(9-10-27(4,5)33-18)23(28)22(19)24(17)29/h8-14,28H,1H2,2-7H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3=CC(OC)=C(OC(C)(C=C)C)C(OC)=C3)=COC=1C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
4
Aromatic Rings
3
Rotatable Bonds
6
Van der Waals Molecular Volume
428.65
Topological Polar Surface Area
89.43
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
7
logP
7.18
Molar Refractivity
132.47
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Updated at
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