Structure Database (LMSD)

O OH OH HO
Common Name
Isobavachalcone
Systematic Name
2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone
Synonyms
  • Corylifolinin
LM ID
LMPK12120039
Formula
C20H20O4
Exact Mass
Calculate m/z
324.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
DUWPGRAKHMEPCM-IZZDOVSWSA-N
InChi (Click to copy)
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O)C=1C/C=C(\C)/C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

KEGG ID
C08648
CHEBI ID
28106
METABOLOMICS ID
FL1C1ANI0002
PubChem CID
5281255
Cayman ID
19873

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 319.44
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.21
Molar Refractivity 94.38

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Updated at
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