Structure Database (LMSD)

Common Name
Equol
Systematic Name
7,4'-Dihydroxyisoflavan
Synonyms
LM ID
LMPK12080003
Formula
C15H14O3
Exact Mass
Calculate m/z
242.094295
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ADFCQWZHKCXPAJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2
SMILES (Click to copy)
C1(O)C=CC2CC(C3C=CC(O)=CC=3)COC=2C=1

Other Databases

Wikipedia
Equol
HMDB ID
HMDB0130495
CHEBI ID
181441
METABOLOMICS ID
FLIC1ANS0001
PubChem CID
382975
Cayman ID
13184

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 219.71
Topological Polar Surface Area 51.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.10
Molar Refractivity 68.64

Admin

Created at
-
Updated at
-