Structure Database (LMSD)
Common Name
Cerasinone
Systematic Name
Synonyms
3D model of Cerasinone
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)
JVUGHKAZGNYYCA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-21-11-4-5-12(14(8-11)22-2)15-9-13(20)18-16(23-3)6-10(19)7-17(18)24-15/h4-8,15,19H,9H2,1-3H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C(OC)=CC(OC)=CC=3)CC(=O)C=2C(OC)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
24
Rings
3
Aromatic Rings
2
Rotatable Bonds
4
Van der Waals Molecular Volume
295.34
Topological Polar Surface Area
76.29
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
3.12
Molar Refractivity
86.52
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Updated at
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