Structure Database (LMSD)

Common Name
Edunol
Systematic Name
3-Hydroxy-8,9-methylenedioxy-2-prenylpterocarpan
Synonyms
LM ID
LMPK12070040
Formula
C21H20O5
Exact Mass
Calculate m/z
352.131075
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
UFBHHWPUVXVFRG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O5/c1-11(2)3-4-12-5-14-17(7-16(12)22)23-9-15-13-6-19-20(25-10-24-19)8-18(13)26-21(14)15/h3,5-8,15,21-22H,4,9-10H2,1-2H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=CC2C3OC4=CC5OCOC=5C=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLID1CNI0001
PubChem CID
494278

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 313.73
Topological Polar Surface Area 65.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.52
Molar Refractivity 95.90

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Updated at
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