Ketcher 10171611552D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    8.6689   -3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4010   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1331   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9991   -3.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312   -3.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8651   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8651   -2.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671   -4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4010   -5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350   -4.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6690   -5.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029   -3.6873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369   -3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -4.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -4.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  2 12  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  4 10  1  0     0  0
  5  6  2  0     0  0
  6  8  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
  1 14  1  0     0  0
 14 15  1  0     0  0
 14 16  2  0     0  0
 14 17  2  0     0  0
M  CHG  2   7  -1  15  -1
M  END
> <ID>
CHEBI:133740

> <NAME>
caffeic acid 3-sulfate(2-)

> <DEFINITION>
A phenyl sulfate oxoanion obtained by deprotonation of the sulfo and carboxy groups of caffeic acid 3-sulfate; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
caffeic acid sulfate; caffeate sulfate(2-)

> <IUPAC_NAME>
(2E)-3-[4-hydroxy-3-(sulfonatooxy)phenyl]prop-2-enoate

> <FORMULA>
C9H6O7S

> <MASS>
258.206

> <MONOISOTOPIC_MASS>
257.98452

> <CHARGE>
-2

> <SMILES>
O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O

> <INCHI>
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/p-2/b4-2+

> <INCHIKEY>
VWQNTRNACRFUCQ-DUXPYHPUSA-L

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