Ketcher 09261616012D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
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  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  3  7  2  0     0  0
  4  8  1  0     0  0
  5  9  1  0     0  0
  5 10  2  0     0  0
  6 11  2  0     0  0
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  8 13  2  0     0  0
  9 14  2  0     0  0
 11 15  1  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
  8  9  1  0     0  0
 12 15  2  0     0  0
 16 17  2  0     0  0
  2 21  1  0     0  0
 24 25  1  0     0  0
 27 30  1  6     0  0
 25 26  1  0     0  0
 25 31  1  6     0  0
 26 27  1  0     0  0
 28 32  1  0     0  0
 27 22  1  0     0  0
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 22 23  1  0     0  0
 24 28  1  1     0  0
 23 24  1  0     0  0
 26 29  1  1     0  0
M  END
> <ID>
CHEBI:30200

> <NAME>
kaempferol 3-O-beta-D-glucoside

> <DEFINITION>
A kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a ?-glycosidic linkage.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:31745; CHEBI:132836

> <SYNONYM>
kaempferol-3-O-beta-glucopyranoside; Kaempferol 3-O-glucoside; Kaempferol 3-O-glucoside; Kaempferol 3-O-beta-D-glucoside; astragaline; Astragalin; 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranoside; 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-; 3,4',5,7-Tetrahydroxyflavone-3-glucoside

> <IUPAC_NAME>
3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <FORMULA>
C21H20O11

> <MASS>
448.378

> <MONOISOTOPIC_MASS>
448.10056

> <CHARGE>
0

> <SMILES>
C1(=C(C(C2=C(C=C(C=C2O1)O)O)=O)O[C@H]3[C@H](O)[C@H]([C@@H]([C@@H](CO)O3)O)O)C=4C=CC(O)=CC4

> <INCHI>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1

> <INCHIKEY>
JPUKWEQWGBDDQB-QSOFNFLRSA-N

> <CAS_REGISTRY_NUMBER>
480-10-4

> <REAXYS_REGISTRY_NUMBER>
1359980

> <CHEMIDPLUS>
480-10-4

> <KEGG_COMPOUND_ACCESSION>
C12249

> <KNAPSACK_ACCESSION>
C00005138

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12111725

> <METACYC_ACCESSION>
CPD1F-453

> <WIKIPEDIA_ACCESSION>
Astragalin

> <PUBMED_CITATION>
21329934; 21466157; 22210036; 22489129; 22766709

$$$$