Mrv0541 12051313272D          

 29 31  0  0  0  0            999 V2000
    3.0354   -1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4629   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8922   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6049    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3183    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0355    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7459    1.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -2.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3102   -2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -3.5755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5900   -2.7485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3102   -3.9912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7509   -3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   -3.5755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8733   -2.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -4.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -3.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -2.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -0.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4  7  1  0  0  0  0
  6 15  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  2  0  0  0  0
 12 16  1  0  0  0  0
  2  3  2  0  0  0  0
  8  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 17 28  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
 20 24  1  1  0  0  0
 21 25  1  1  0  0  0
 23 26  1  6  0  0  0
 24 27  1  0  0  0  0
 21 23  1  0  0  0  0
  2 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <ID>
CHEBI:2899

> <NAME>
trans-astringin

> <DEFINITION>
A stilbenoid that is piceatannol substituted at position 3 by a β-D-glucosyl residue.

> <STAR>
3

> <SYNONYM>
piceatannol 3-O-beta-D-glucoside; piceatannol 3-beta-glucoside; piceatannol 3-beta-D-glucoside; Astringin; 3,4,3',5'-Tetrahydroxystilbene 3'-glucoside; (E)-Astringin

> <IUPAC_NAME>
3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl beta-D-glucopyranoside

> <FORMULA>
C20H22O9

> <MASS>
406.38330

> <MONOISOTOPIC_MASS>
406.12638

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2cc(O)cc(\C=C\c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

> <INCHIKEY>
PERPNFLGJXUDDW-CUYWLFDKSA-N

> <CAS_REGISTRY_NUMBER>
29884-49-9

> <REAXYS_REGISTRY_NUMBER>
1408080

> <CHEMIDPLUS>
29884-49-9

> <KEGG_COMPOUND_ACCESSION>
C10245

> <KNAPSACK_ACCESSION>
C00002870

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK13090007

> <WIKIPEDIA_ACCESSION>
Astringin

> <PUBMED_CITATION>
10457456; 10552542; 11962253; 15998130; 20113506; 21487710; 21865488; 22144103; 23150460; 23624538

$$$$