ChEBI
  Marvin  05201116142D          

 15 15  0  0  0  0            999 V2000
    8.8032   -4.4236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8032   -5.2486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0887   -4.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887   -5.6611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3743   -4.4236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3743   -5.2486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5177   -4.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5177   -5.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0887   -6.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -5.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598   -4.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453   -4.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -3.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -4.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  6  0  0  0
  5 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <ID>
CHEBI:62111

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

> <DEFINITION>
6-O-Acetyl-D-glucose in which the configuration at the anomeric centre is β.

> <STAR>
3

> <SYNONYM>
O(6)-acetyl-beta-D-glucopyranose; beta-D-glucose-6-monoacetate; beta-D-glucose 6-monoacetate; 6-O-acetyl-beta-D-glucose; 6-O-acetyl beta-D-glucose; 6-monoacetate-beta-D-glucose

> <FORMULA>
C8H14O7

> <MASS>
222.19260

> <MONOISOTOPIC_MASS>
222.07395

> <CHARGE>
0

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

> <INCHIKEY>
ILLOJQCWUBEHBA-JAJWTYFOSA-N

> <REAXYS_REGISTRY_NUMBER>
1727966

> <KEGG_COMPOUND_ACCESSION>
C02655

> <METACYC_ACCESSION>
CPD-522

$$$$