Structure Database (LMSD)

Common Name
Coumestrol dimethyl ether
Systematic Name
3,9-Dimethylcoumestan
Synonyms
  • Di-O-methylcoumestrol
LM ID
LMPK12090020
Formula
C17H12O5
Exact Mass
Calculate m/z
296.068475
Status
Curated
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)
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

Other Databases

METABOLOMICS ID
FLIE1ANS0003
PubChem CID
2785731

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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