Structure Database (LMSD)

Common Name
Coumestrol
Systematic Name
3,9-Dihydroxycoumestan
Synonyms
  • Cumestrol
LM ID
LMPK12090018
Status
Active
Exact Mass
Calculate m/z
268.037175
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1

References

Taxonomy Information

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

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 4
Aromatic Rings 4
Rotatable Bonds 0
Van der Waals Molecular Volume 197.85
Topological Polar Surface Area 83.81
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.00
Molar Refractivity 73.20

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Updated at
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