Structure Database (LMSD)
Common Name
Gemichalcone B
Systematic Name
3'-(4-Coumaroyloxy-3-methylbutyl-2(Z)-enyl)-4,2',4'-trihydroxychalcone
Synonyms
3D model of Gemichalcone B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YKTQNXNBVRMYNF-VFZUQKNSSA-N
InChi (Click to copy)
InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2-
SMILES (Click to copy)
C1(O)C=CC(/C=C/C(OC/C(=C\CC2C(O)=C(C(/C=C/C3C=CC(O)=CC=3)=O)C=CC=2O)/C)=O)=CC=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
36
Rings
3
Aromatic Rings
3
Rotatable Bonds
10
Van der Waals Molecular Volume
465.05
Topological Polar Surface Area
124.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
7
logP
5.44
Molar Refractivity
137.29
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Created at
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Updated at
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