Structure Database (LMSD)

Common Name
Preferrugone
Systematic Name
7-Hydroxy-2',5'-dimethoxy-3',4'-methylenedioxy-8-prenylisoflavone
Synonyms
LM ID
LMPK12050073
Formula
C23H22O7
Exact Mass
Calculate m/z
410.136555
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
MPXZANSYFFXBJX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O7/c1-12(2)5-6-13-17(24)8-7-14-19(25)16(10-28-20(13)14)15-9-18(26-3)22-23(21(15)27-4)30-11-29-22/h5,7-10,24H,6,11H2,1-4H3
SMILES (Click to copy)
C1(O)C=CC2C(=O)C(C3=C(OC)C4OCOC=4C(OC)=C3)=COC=2C=1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLIA1LNI0006
PubChem CID
14730814

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 362.09
Topological Polar Surface Area 91.50
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.32
Molar Refractivity 112.05

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Updated at
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