Structure Database (LMSD)

O O HO OH O
Common Name
Coumestrol
Systematic Name
3,9-Dihydroxycoumestan
Synonyms
  • Cumestrol
LM ID
LMPK12090018
Formula
C15H8O5
Exact Mass
Calculate m/z
268.037175
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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
Coumestrol
KEGG ID
C10205
HMDB ID
HMDB0002326
CHEBI ID
3908
METABOLOMICS ID
FLIE1ANS0001
PubChem CID
5281707
Cayman ID
11730
PDB ID
CUE
GuidePharm ID
12437

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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