Structure Database (LMSD)

Common Name
Formononetin 7-O-glucoside-6''-malonate
Systematic Name
3-(4-Methoxyphenyl)-7-[6-O-(1-oxo-2-carboxyethyl)-β-D-glucopyranosyloxy]-4H-1-benzopyran-4-one
Synonyms
  • Formononetin 7-O-(6''-malonylglucoside)
LM ID
LMPK12050020
Formula
C25H24O12
Exact Mass
Calculate m/z
516.126781
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

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/
Cicer arietinum (#3827)
Magnoliopsida (#3398)
3-Deoxy-3-thia-1a,25-dihydroxyvitamin D3 and Its 1b-Epimer : Synthesis and Biological Evaluation,
j Org Chem, 1992

String Representations

InChiKey (Click to copy)
RDTAGQKYPGLCBK-GOZZSVHWSA-N
InChi (Click to copy)
InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/t18-,22-,23+,24-,25-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(=O)O)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

KEGG ID
C16222
CHEBI ID
80389
METABOLOMICS ID
FLIA1AGS0008
PubChem CID
23724663

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 438.00
Topological Polar Surface Area 184.26
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.29
Molar Refractivity 128.15

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Created at
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Updated at
8th Aug 2025