Structure Database (LMSD)

Systematic Name
7-Prenyloxy-3'-hydroxy-4'-methoxyisoflavone
Synonyms
LM ID
LMPK12050050
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
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)
BGBPWPNAHAYZRE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-13(2)8-9-25-15-5-6-16-20(11-15)26-12-17(21(16)23)14-4-7-19(24-3)18(22)10-14/h4-8,10-12,22H,9H2,1-3H3
SMILES (Click to copy)
C1(OC/C=C(/C)\C)C=CC2C(=O)C(C3=CC(O)=C(OC)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1CNI0002
PubChem CID
13467712

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 322.27
Topological Polar Surface Area 68.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.70
Molar Refractivity 101.66

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Updated at
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