Structure Database (LMSD)

Common Name
Formononetin 7-O-xylosyl-(1->6)-glucoside
Systematic Name
Synonyms
  • Kushenol O
LM ID
LMPK12050025
Formula
C27H30O13
Exact Mass
Calculate m/z
562.168645
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/

String Representations

InChiKey (Click to copy)
YKLQOTMQENGJJX-CNJCLPMASA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)16-9-36-18-8-14(6-7-15(18)20(16)29)39-27-25(34)23(32)22(31)19(40-27)11-38-26-24(33)21(30)17(28)10-37-26/h2-9,17,19,21-28,30-34H,10-11H2,1H3/t17-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)CO2)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1AGS0013
PubChem CID
44257224

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 474.31
Topological Polar Surface Area 201.88
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.16
Molar Refractivity 141.19

Admin

Created at
-
Updated at
3rd Oct 2021