Structure Database (LMSD)
Common Name
Ciliatin A
Systematic Name
Synonyms
3D model of Ciliatin 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)
OEXDXBQIIVHRPG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-10(2)15-7-13-17(24-15)9-18-19(20(13)23)14(22)8-16(25-18)11-3-5-12(21)6-4-11/h3-6,8-9,15,21,23H,1,7H2,2H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=CC=3)OC=1C=C1OC(C(=C)C)CC1=C2O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
4
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
292.61
Topological Polar Surface Area
81.97
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
4.94
Molar Refractivity
94.80
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Updated at
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