Structure Database (LMSD)

OH HO OH O O
Common Name
Isowighteone
Systematic Name
5,7,4'-Trihydroxy-3'-prenylisoflavone
Synonyms
  • 3'-Prenylgenistein
LM ID
LMPK12050192
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SWDSVBNAMCDHTF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24/h3,5-10,21-23H,4H2,1-2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC(C/C=C(\C)/C)=C(O)C=C3)=COC=2C=1

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0037920
CHEBI ID
69749
METABOLOMICS ID
FLIAAANI0005
PubChem CID
5494866

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 304.97
Topological Polar Surface Area 90.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.99
Molar Refractivity 96.16

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Created at
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Updated at
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