Structure Database (LMSD)

Common Name
Kwakhurin
Systematic Name
7,4',6'-Trihydroxy-3'-methoxy-2'-prenylisoflavone
Synonyms
LM ID
LMPK12050071
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CFMMELZRMVWLJB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-11(2)4-6-14-19(16(23)9-17(24)21(14)26-3)15-10-27-18-8-12(22)5-7-13(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=C(C/C=C(\C)/C)C(OC)=C(O)C=C3O)=COC=2C=1

Other Databases

CHEBI ID
193153
METABOLOMICS ID
FLIA1LNI0004
PubChem CID
11303135

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 331.06
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.99
Molar Refractivity 102.71

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Updated at
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