Structure Database (LMSD)

Common Name
Isosalipurposide
Systematic Name
(E)-3-(4-Hydroxyphenyl)-1-(2-β-D-glucopyranosyloxy-4,6-dihydroxyphenyl)-2-propene-1-one
Synonyms
  • Phlorizin chalcone
LM ID
LMPK12120250
Formula
C21H22O10
Exact Mass
Calculate m/z
434.1213
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Dianthus caryophyllus (#3570)
Magnoliopsida (#3398)
Comparative biochemistry of flavonoids—I. : Distribution of chalcone and aurone pigments in plants,
Phytochemistry, 1966

String Representations

InChiKey (Click to copy)
WQCWELFQKXIPCN-JSYAWONVSA-N
InChi (Click to copy)
InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C(C(=O)/C=C/C2C=CC(O)=CC=2)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

Other Databases

KEGG ID
C16406
CHEBI ID
80486
METABOLOMICS ID
FL1CAAGS0004
PubChem CID
5318659

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 379.76
Topological Polar Surface Area 179.21
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 1.59
Molar Refractivity 108.69

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Created at
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Updated at
21st Nov 2025