Structure Database (LMSD)
Common Name
Mearnsetin
Systematic Name
Synonyms
3D model of Mearnsetin
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)
HKEQVXVLTOSXLQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O8/c1-23-16-9(19)2-6(3-10(16)20)15-14(22)13(21)12-8(18)4-7(17)5-11(12)24-15/h2-5,17-20,22H,1H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(OC)=C(O)C=3)=C(O)C(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
3
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
264.78
Topological Polar Surface Area
140.59
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
8
logP
2.90
Molar Refractivity
82.90
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Updated at
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