Structure Database (LMSD)

Common Name
Ononin
Systematic Name
Synonyms
  • Formononetin 7-O-glucoside
LM ID
LMPK12050014
Formula
C22H22O9
Exact Mass
Calculate m/z
430.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycine max (#3847)
Magnoliopsida (#3398)
Isoflavones from green vegetable soya beans and their antimicrobial and antioxidant activities.,
J Sci Food Agric, 2018
Pubmed ID: 28885710

String Representations

InChiKey (Click to copy)
MGJLSBDCWOSMHL-MIUGBVLSSA-N
InChi (Click to copy)
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC=C(C3=CC=C(OC)C=C3)C(=O)C=2C=C1

Other Databases

Wikipedia
Ononin
KEGG ID
C10509
CHEBI ID
7775
METABOLOMICS ID
FLIA1AGS0002
PubChem CID
442813

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 365.01
Topological Polar Surface Area 140.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 3.26
Molar Refractivity 112.03

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Created at
-
Updated at
7th Jun 2021