Structure Database (LMSD)

Common Name
9-O-Methylcoumestrol
Systematic Name
3-Hydroxy-9-methoxycoumestan
Synonyms
  • 4'-O-Methylcoumestrol
LM ID
LMPK12090019
Formula
C16H10O5
Exact Mass
Calculate m/z
282.052825
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)
HHEZPZWGHDOWCQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(OC)=CC=C4C=3C(=O)OC=2C=1

Other Databases

HMDB ID
HMDB0033588
CHEBI ID
174679
METABOLOMICS ID
FLIE1ANS0002
PubChem CID
5319565

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 215.15
Topological Polar Surface Area 72.81
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 4.31
Molar Refractivity 78.09

Admin

Created at
-
Updated at
-