Structure Database (LMSD)

Common Name
Sophoracoumestan A
Systematic Name
Synonyms
LM ID
LMPK12090013
Formula
C20H14O5
Exact Mass
Calculate m/z
334.084125
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)
JOMJKDWBAPDZIF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H14O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)23-18-12-4-3-11(21)8-15(12)24-19(22)17(13)18/h3-9,21H,1-2H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OC(C)(C)C=CC=5C=C4C=3C(=O)OC=2C=1

Other Databases

CHEBI ID
166609
METABOLOMICS ID
FLIE1ANP0002
PubChem CID
14630492

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 280.25
Topological Polar Surface Area 73.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.64
Molar Refractivity 94.02

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Updated at
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