Structure Database (LMSD)

Common Name
Formononetin 7-O-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12050023
Formula
C24H24O10
Exact Mass
Calculate m/z
472.13695
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)
HZJBDSMAAFNHHL-PFKOEMKTSA-N
InChi (Click to copy)
InChI=1S/C24H24O10/c1-12(25)31-11-19-21(27)22(28)23(29)24(34-19)33-15-7-8-16-18(9-15)32-10-17(20(16)26)13-3-5-14(30-2)6-4-13/h3-10,19,21-24,27-29H,11H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1AGS0011
PubChem CID
102463148

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 405.76
Topological Polar Surface Area 146.96
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 3.83
Molar Refractivity 121.57

Admin

Created at
-
Updated at
19th Oct 2021