Structure Database (LMSD)

Systematic Name
7-Prenyloxy-3',4'-dimethoxyisoflavone
Synonyms
LM ID
LMPK12050051
Formula
C22H22O5
Exact Mass
Calculate m/z
366.146725
Status
Curated
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)
HSZOZDPOYZAYTH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O5/c1-14(2)9-10-26-16-6-7-17-20(12-16)27-13-18(22(17)23)15-5-8-19(24-3)21(11-15)25-4/h5-9,11-13H,10H2,1-4H3
SMILES (Click to copy)
C1(OC/C=C(/C)\C)C=CC2C(=O)C(C3=CC(OC)=C(OC)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1CNI0003
PubChem CID
1757897

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 339.57
Topological Polar Surface Area 57.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.01
Molar Refractivity 106.55

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Updated at
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