Structure Database (LMSD)

Common Name
Sophoracoumestan B
Systematic Name
3-Hydroxy-4-methoxy-8,9-methylenedioxycoumestan
Synonyms
LM ID
LMPK12090037
Formula
C17H10O7
Exact Mass
Calculate m/z
326.042655
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WFBFYJLFWIJBFD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H10O7/c1-20-16-9(18)3-2-7-14-13(17(19)24-15(7)16)8-4-11-12(22-6-21-11)5-10(8)23-14/h2-5,18H,6H2,1H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1OC

Other Databases

CHEBI ID
196333
METABOLOMICS ID
FLIE3CNS0001
PubChem CID
11131193

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 248.57
Topological Polar Surface Area 93.57
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.91
Molar Refractivity 82.44

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Updated at
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