Structure Database (LMSD)

Common Name
Medicagol
Systematic Name
3-Hydroxy-8,9-methylenedioxycoumestan
Synonyms
  • 7-Hydroxy-11,12-methylenedioxycoumestan
LM ID
LMPK12090025
Formula
C16H8O6
Exact Mass
Calculate m/z
296.03209
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)
URMVEUAWRUQHON-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H8O6/c17-7-1-2-8-10(3-7)22-16(18)14-9-4-12-13(20-6-19-12)5-11(9)21-15(8)14/h1-5,17H,6H2
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC5OCOC=5C=C4C=3C(=O)OC=2C=1

Other Databases

HMDB ID
HMDB0033831
CHEBI ID
166608
METABOLOMICS ID
FLIE1CNS0001
PubChem CID
5319322

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 5
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 222.48
Topological Polar Surface Area 84.34
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.90
Molar Refractivity 75.89

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Updated at
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