Structure Database (LMSD)
Common Name
Nitiducol
Systematic Name
4-Geranyl-3-hydroxy-8,9-methylenedioxypterocarpan
Synonyms
3D model of Nitiducol
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)
MNVKKIZBXXYHDP-FRKPEAEDSA-N
InChi (Click to copy)
InChI=1S/C26H28O5/c1-15(2)5-4-6-16(3)7-8-17-21(27)10-9-18-25(17)28-13-20-19-11-23-24(30-14-29-23)12-22(19)31-26(18)20/h5,7,9-12,20,26-27H,4,6,8,13-14H2,1-3H3/b16-7+
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1C/C=C(\C)/CC/C=C(\C)/C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
5
Aromatic Rings
2
Rotatable Bonds
5
Van der Waals Molecular Volume
397.59
Topological Polar Surface Area
65.43
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
5
logP
6.25
Molar Refractivity
118.89
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Updated at
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