Structure Database (LMSD)
Common Name
Neodulin
Systematic Name
Synonyms
- Edulin
3D model of Neodulin
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)
VZDPNKZCXYBWLM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2
SMILES (Click to copy)
C12OC=CC1=CC1C3OC4=CC5OCOC=5C=C4C3COC=1C=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
6
Aromatic Rings
2
Rotatable Bonds
0
Van der Waals Molecular Volume
249.47
Topological Polar Surface Area
56.50
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
5
logP
3.67
Molar Refractivity
80.76
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Updated at
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