Marvin  01101216352D          

 14 14  0  0  0  0            999 V2000
   11.7106   -6.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9655   -6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8856   -6.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2981   -5.5926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7502   -5.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6306   -6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9218   -5.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -5.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087   -4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7064   -4.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5489   -6.6609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1322   -6.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9656   -7.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323   -7.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <ID>
CHEBI:28947

> <NAME>
(5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid

> <DEFINITION>
An organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1939

> <SYNONYM>
4-Sulfolactone; 4-Carboxymethyl-4-sulfobut-2-en-4-olide

> <IUPAC_NAME>
(5-oxo-2-sulfo-2,5-dihydrofuran-2-yl)acetic acid

> <FORMULA>
C6H6O7S

> <MASS>
222.17300

> <MONOISOTOPIC_MASS>
221.98342

> <CHARGE>
0

> <SMILES>
OC(=O)CC1(OC(=O)C=C1)S(O)(=O)=O

> <INCHI>
InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)

> <INCHIKEY>
WEEOYKXHMIPYQX-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C06676

$$$$