Marvin  01291314372D          

 23 24  0  0  0  0            999 V2000
    4.0880    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5028    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959    1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0791    2.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919   -0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807    0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741    1.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214   -0.2533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8113   -0.9660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2235   -1.6765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0489   -1.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4603   -0.9607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0463   -0.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -0.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620   -2.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2853   -0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
 10 12  2  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  2  2  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 15 20  1  6  0  0  0
  4 10  1  0  0  0  0
 16 21  1  1  0  0  0
  2  3  1  0  0  0  0
 17 22  1  6  0  0  0
 10 11  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
> <ID>
CHEBI:65941

> <NAME>
6-O-galloyl-beta-D-glucose

> <DEFINITION>
A a galloyl β-D-glucose compound having a galloyl group at the 6-position. Isolated from the leaves of Sapium sebiferum, it exhibits antihypertensive activity.

> <STAR>
3

> <IUPAC_NAME>
6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose

> <FORMULA>
C13H16O10

> <MASS>
332.26010

> <MONOISOTOPIC_MASS>
332.07435

> <CHARGE>
0

> <SMILES>
O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1

> <INCHIKEY>
VGVDLJNNDOFWKT-JEUROIALSA-N

> <REAXYS_REGISTRY_NUMBER>
3068868

> <PUBMED_CITATION>
7513748

$$$$