Structure Database (LMSD)

Common Name
Isoderrone
Systematic Name
5,7-Dihydroxy-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone
Synonyms
LM ID
LMPK12050207
Formula
C20H16O5
Exact Mass
Calculate m/z
336.099775
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)
WTNXJYOYGPGIJK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3
SMILES (Click to copy)
C1(O)C=C(O)C2C(=O)C(C3=CC4C=CC(C)(C)OC=4C=C3)=COC=2C=1

Other Databases

CHEBI ID
69748
METABOLOMICS ID
FLIAAANP0007
PubChem CID
14237660

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 292.61
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.24
Molar Refractivity 95.61

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Updated at
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