Structure Database (LMSD)
Systematic Name
4,2',4'-Trihydroxy-6'-methoxychalcone 4,4'-di-β-glucoside
Synonyms
3D model of
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)
KTDKYPISSSYDJT-QPJJXVBHSA-N
InChi (Click to copy)
InChI=1S/C28H34O15/c1-39-17-9-14(41-28-26(38)24(36)22(34)19(11-30)43-28)8-16(32)20(17)15(31)7-4-12-2-5-13(6-3-12)40-27-25(37)23(35)21(33)18(10-29)42-27/h2-9,18-19,21-30,32-38H,10-11H2,1H3/b7-4+
SMILES (Click to copy)
C1(OC2OC(CO)C(O)C(O)C2O)C=C(OC)C(C(=O)/C=C/C2C=CC(OC3C(O)C(O)C(O)C(CO)O3)=CC=2)=C(O)C=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
43
Rings
4
Aromatic Rings
2
Rotatable Bonds
10
Van der Waals Molecular Volume
532.45
Topological Polar Surface Area
249.43
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
15
logP
1.09
Molar Refractivity
149.36
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Created at
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Updated at
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