CDK     1023151747

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.1179    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8323   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    2.2982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    3.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    1.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    2.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  2  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 
  1  6  2  0  0  0  0 
  1  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:89609

> <NAME>
O-methoxycatechol-O-sulphate

> <STAR>
2

> <SYNONYM>
2-Methoxyphenyl hydrogen sulphate; 2-Methoxyphenyl hydrogen sulfate; (2-methoxyphenyl)oxidanesulfonic acid; (2-methoxyphenyl) hydrogen sulphate; (2-methoxyphenyl) hydrogen sulfate

> <FORMULA>
C7H8O5S

> <MASS>
204.202

> <MONOISOTOPIC_MASS>
204.00924

> <CHARGE>
0

> <SMILES>
C=1(C=CC=CC1OC)OS(=O)(=O)O

> <INCHI>
InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)

> <INCHIKEY>
AQTYXAPIHMXAAV-UHFFFAOYSA-N

> <PUBMED_CITATION>
22827565

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