Structure Database (LMSD)

Common Name
Ferrugone
Systematic Name
3-(2,5-Dimethoxy-3,4-methylenedioxyphenyl)-8,8-dimethyl-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Synonyms
LM ID
LMPK12050077
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
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/
Bersama abyssinica (#113247)
Magnoliopsida (#3398)
Structure of two isoflavones from the Abyssinian Berebera tree,
J Org Chem, 1967

String Representations

InChiKey (Click to copy)
RSVWXUPJBWWEJY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-23(2)8-7-12-16(30-23)6-5-13-18(24)15(10-27-19(12)13)14-9-17(25-3)21-22(20(14)26-4)29-11-28-21/h5-10H,11H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=C(OC)C4OCOC=4C=3OC)C(=O)C=1C=C2

Other Databases

METABOLOMICS ID
FLIA1LNP0004
PubChem CID
324529

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 349.73
Topological Polar Surface Area 82.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.58
Molar Refractivity 111.51

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Created at
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Updated at
19th May 2025