Structure Database (LMSD)

Common Name
Coumestrol dimethyl ether
Systematic Name
3,9-Dimethylcoumestan
Synonyms
  • Di-O-methylcoumestrol
LM ID
LMPK12090020
Status
Active
Exact Mass
Calculate m/z
296.068475
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)
PXHLPCBBXPHBHP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O5/c1-19-9-3-5-11-13(7-9)21-16-12-6-4-10(20-2)8-14(12)22-17(18)15(11)16/h3-8H,1-2H3
SMILES (Click to copy)
C1(OC)C=CC2C3OC4=CC(OC)=CC=C4C=3C(=O)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 4
Rotatable Bonds 2
Van der Waals Molecular Volume 232.45
Topological Polar Surface Area 61.81
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.61
Molar Refractivity 82.97

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Created at
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Updated at
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