Structure Database (LMSD)

HO O OH HO HO O O O O
Common Name
Dihydroformononetin 7-O-glucoside
Systematic Name
Synonyms
  • 2,3-Dihydro-ononin
LM ID
LMPK12050446
Formula
C22H24O9
Exact Mass
Calculate m/z
432.142035
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
HFGKWDADYLJTEW-KTTVMXGCSA-N
InChi (Click to copy)
InChI=1S/C22H24O9/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/h2-8,15,17,19-23,25-27H,9-10H2,1H3/t15?,17-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)COC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIB1AGS0001
PubChem CID
181856

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 378.55
Topological Polar Surface Area 139.05
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 2.23
Molar Refractivity 109.94

Admin

Created at
-
Updated at
20th Sep 2021