Structure Database (LMSD)
Systematic Name
5,7,4'-Trihydroxy-3'-methoxyflavanone 4'-O-isobutyrate
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
String Representations
InChiKey (Click to copy)
IGCZWOGVHOOOEO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3
SMILES (Click to copy)
C1(O)C=C2OC(C3C=CC(OC(C(C)C)=O)=C(OC)C=3)CC(=O)C2=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
27
Rings
3
Aromatic Rings
2
Rotatable Bonds
5
Van der Waals Molecular Volume
336.09
Topological Polar Surface Area
104.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
3.37
Molar Refractivity
95.56
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Updated at
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