Structure Database (LMSD)

Common Name
Formononetin 7-O-(2''-p-hydroxybenzoylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12050026
Formula
Exact Mass
Calculate m/z
550.147515
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PDHVVKASGTXJHE-IOLXHVLYSA-N
InChi (Click to copy)
InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3/t23-,25-,26+,27-,29-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](OC(C2C=CC(O)=CC=2)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 469.87
Topological Polar Surface Area 167.19
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 4.83
Molar Refractivity 143.33

Admin

Created at
-
Updated at
18th Oct 2021