Structure Database (LMSD)

Common Name
Derrubone
Systematic Name
5,7-Dihydroxy-3',4'-methylenedioxy-6-prenylisoflavone
Synonyms
LM ID
LMPK12050239
Formula
C21H18O6
Exact Mass
Calculate m/z
366.11034
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)
FTBGFGQPUMCUSC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3
SMILES (Click to copy)
C1(O)=CC2OC=C(C3C=CC4OCOC=4C=3)C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

Wikipedia
Derrubone
CHEBI ID
107656
METABOLOMICS ID
FLIAACNI0001
PubChem CID
5810067

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 318.70
Topological Polar Surface Area 93.27
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.01
Molar Refractivity 100.62

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Updated at
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