Ketcher 06231710462D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
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   13.5442   -4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6781   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442   -6.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442   -3.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2761   -4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6370   -4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370   -4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3281   -5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372   -6.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145   -6.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4102   -2.6184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2762   -3.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9102   -1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9102   -1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  4  2  1  0     0  0
  2  5  2  0     0  0
  3  4  2  0     0  0
  3  7  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  3  8  1  0     0  0
  7  9  1  0     0  0
  1 10  1  0     0  0
 11 12  1  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
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  8 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
 16 19  2  0     0  0
M  END
> <ID>
CHEBI:134254

> <NAME>
5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 3'-O-sulfate

> <DEFINITION>
A butan-4-olide that is γ-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group.

> <STAR>
3

> <SYNONYM>
dihydroxyphenyl-gamma-valerolactone-O-sulfate

> <IUPAC_NAME>
2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl hydrogen sulfate

> <FORMULA>
C11H12O7S

> <MASS>
288.275

> <MONOISOTOPIC_MASS>
288.03037

> <CHARGE>
0

> <SMILES>
C(C=1C=C(C(=CC1)O)OS(O)(=O)=O)C2CCC(O2)=O

> <INCHI>
InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)

> <INCHIKEY>
YAXFVDUJDAQPTJ-UHFFFAOYSA-N

$$$$