Structure Database (LMSD)

Common Name
Formononetin 7-O-apiosyl-(1->2)-glucoside
Systematic Name
4'-Methoxy-7-[(2-O-D-apio-β-D-furanosyl-β-D-glucopyranosyl)oxy]isoflavone
Synonyms
  • Glycyroside
LM ID
LMPK12050024
Formula
Exact Mass
Calculate m/z
562.168645
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
TUUBGLDJKKCMRH-LDSFXQROSA-N
InChi (Click to copy)
InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
O1C[C@@](CO)(O)[C@@H](O)[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=CC2=C(C(C(=CO2)C2=CC=C(C=C2)OC)=O)C=C1

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
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
17th Jun 2024