Marvin  08180821442D          

 34 36  0  0  1  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  1  0  0  0
  1  2  1  0  0  0  0
  2 10  1  6  0  0  0
  3  7  1  1  0  0  0
  3  4  1  0  0  0  0
  4  8  1  6  0  0  0
  5  1  1  0  0  0  0
  3  5  1  0  0  0  0
  6  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  1  0  0  0
  7 17  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 19 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 21 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 22 31  1  0  0  0  0
 23 30  2  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 30 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 34 27  1  0  0  0  0
 29 28  1  0  0  0  0
 32 28  1  0  0  0  0
 33 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <ID>
CHEBI:15723

> <NAME>
1,6-bis-O-galloyl-beta-D-glucose

> <DEFINITION>
A galloyl-β-D-glucose compound having two galloyl groups in the 1- and 6-positions.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:650; CHEBI:18977; CHEBI:11211

> <SYNONYM>
1-O,6-O-Digalloyl-beta-D-glucose; 1-O,6-O-digalloyl-beta-D-glucose; 1,6-bis-O-galloyl-beta-D-glucose

> <IUPAC_NAME>
1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose

> <FORMULA>
C20H20O14

> <MASS>
484.36440

> <MONOISOTOPIC_MASS>
484.08531

> <CHARGE>
0

> <SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1

> <INCHI>
InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1

> <INCHIKEY>
LYGRISUQIZNHGM-IVABAYMNSA-N

> <KEGG_COMPOUND_ACCESSION>
C04101

$$$$