Marvin  12140710382D          

 30 33  0  0  1  0            999 V2000
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1433   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3 29  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 19  2  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
  1 14  1  0  0  0  0
  7 14  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 27  1  1  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
 18 28  1  6  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <ID>
CHEBI:42202

> <NAME>
daidzein 7-O-beta-D-glucoside

> <DEFINITION>
A glycosyloxyisoflavone that is  daidzein attached to a β-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is used in the treatment of alcohol dependency (antidipsotropic).

> <STAR>
3

> <SECONDARY_ID>
CHEBI:42197; CHEBI:4307; CHEBI:86150

> <SYNONYM>
daidzoside; DAIDZIN; Daidzin; Daidzein 7-O-glucoside; daidzein 7-O-glucoside; daidzein 7-O-beta-D-glucoside; daidzein 7-glucoside

> <IUPAC_NAME>
7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one; 3-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl beta-D-glucopyranoside

> <FORMULA>
C21H20O9

> <MASS>
416.37810

> <MONOISOTOPIC_MASS>
416.11073

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1

> <INCHIKEY>
KYQZWONCHDNPDP-QNDFHXLGSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
59741

> <CAS_REGISTRY_NUMBER>
552-66-9

> <REAXYS_REGISTRY_NUMBER>
59741

> <CHEMIDPLUS>
552-66-9

> <DRUGBANK_ACCESSION>
DB02115

> <KEGG_COMPOUND_ACCESSION>
C10216

> <KNAPSACK_ACCESSION>
C00002518

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12050013

> <METACYC_ACCESSION>
CPD-3424

> <PDBECHEM_ACCESSION>
DZN

> <WIKIPEDIA_ACCESSION>
Daidzin

> <PUBMED_CITATION>
18613661; 24154619; 24483603; 8433985; 25209298; 25236207; 25746576; 25845411

$$$$