Structure Database (LMSD)

Common Name
Predurmillone
Systematic Name
7-Hydroxy-6-methoxy-3',4'-methylenedioxy-8-prenylisoflavone
Synonyms
LM ID
LMPK12050110
Formula
C22H20O6
Exact Mass
Calculate m/z
380.12599
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)
KICUOVOMFAGNLF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H20O6/c1-12(2)4-6-14-21(24)19(25-3)9-15-20(23)16(10-26-22(14)15)13-5-7-17-18(8-13)28-11-27-17/h4-5,7-10,24H,6,11H2,1-3H3
SMILES (Click to copy)
C1(O)C(OC)=CC2C(=O)C(C3=CC4OCOC=4C=C3)=COC=2C=1C/C=C(/C)\C

Other Databases

METABOLOMICS ID
FLIA2CNI0001
PubChem CID
14730815

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 336.00
Topological Polar Surface Area 82.27
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 5.31
Molar Refractivity 105.50

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Updated at
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