Structure Database (LMSD)

Common Name
Wighteone
Systematic Name
5,7,4'-Trihydroxy-6-prenylisoflavone
Synonyms
  • Erythrinin B
LM ID
LMPK12050188
Formula
C20H18O5
Exact Mass
Calculate m/z
338.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

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

String Representations

InChiKey (Click to copy)
KIMDVVKVNNSHGZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3=CC=C(O)C=C3)C(=O)C=2C(O)=C1C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

Wikipedia
Wighteone
KEGG ID
C10542
CHEBI ID
10038
METABOLOMICS ID
FLIAAANI0001
PubChem CID
5281814

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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