Ketcher 02141915362D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   11.1708  -18.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708  -19.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049  -20.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387  -19.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387  -18.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3049  -18.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221  -18.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1221  -20.2231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7097  -19.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729  -20.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7097  -19.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975  -18.6051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2975  -20.2231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2485  -19.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2485  -18.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0576  -18.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066  -19.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8408  -20.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066  -19.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066  -19.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0576  -17.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236  -18.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  1  7  1  0     0  0
  2  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4 10  1  0     0  0
  9 11  1  0     0  0
 11 12  2  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
 15 14  1  0     0  0
 15 12  1  0     0  0
 15 16  1  6     0  0
 10 17  1  0     0  0
 17 18  1  0     0  0
 19 17  2  0     0  0
 20 17  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
M  CHG  2  18  -1  22  -1
M  END
> <ID>
CHEBI:143028

> <NAME>
firefly L-sulfoluciferin(2-)

> <DEFINITION>
An  aryl sulfate oxoanion that is the enantiomer of firefly D-sulfoluciferin(2−); major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
L-luciferin O-sulfate; firefly L-sulfoluciferin

> <IUPAC_NAME>
(4R)-2-[6-(sulfonatooxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate

> <FORMULA>
C11H6N2O6S3

> <MASS>
358.374

> <MONOISOTOPIC_MASS>
357.93990

> <CHARGE>
-2

> <SMILES>
C=12C(=CC(=CC1)OS([O-])(=O)=O)SC(=N2)C3=N[C@@H](CS3)C(=O)[O-]

> <INCHI>
InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/p-2/t7-/m0/s1

> <INCHIKEY>
LPKFAQWRYNJJRB-ZETCQYMHSA-L

> <PUBMED_CITATION>
3166746

$$$$