Structure Database (LMSD)
Common Name
Pedicinin
Systematic Name
Synonyms
3D model of Pedicinin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
HYSJQRYYQGEYMY-BQYQJAHWSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-22-16-14(20)12(18)11(13(19)15(16)21)10(17)8-7-9-5-3-2-4-6-9/h2-8,18,21H,1H3/b8-7+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1=C(O)C(=O)C(OC)=C(O)C1=O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
2
Aromatic Rings
1
Rotatable Bonds
4
Van der Waals Molecular Volume
278.72
Topological Polar Surface Area
100.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
1.65
Molar Refractivity
76.82
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Created at
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Updated at
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