Marvin  09290516232D          

 19 21  0  0  1  0            999 V2000
    2.6013   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -0.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -2.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -0.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3859   -2.1463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807   -0.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -1.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1807   -2.1463    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -2.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7858   -0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708   -1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3009   -0.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
  8 10  1  0  0  0  0
 15  6  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 12 16  1  1  0  0  0
 12 19  1  6  0  0  0
M  END
> <ID>
CHEBI:17165

> <NAME>
Photinus luciferin

> <DEFINITION>
A 1,3-thiazolemonocarboxylic acid consisting of 3,5-dihydrothiophene-4-carboxylic acid having a 6-hydroxybenzothiazol-2-yl group at the 2-position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8172; CHEBI:12731; CHEBI:22004

> <SYNONYM>
Photinus luciferin; firefly luciferin; Firefly luciferin; (S)-4,5-dihydro-2-(6-hydroxybenzothiazol-2-yl)thiazole-4-carboxylic acid; (S)-4,5-dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid; (S)-4,5-Dihydro-2-(6-hydroxy-2-benzothiazolyl)-4-thiazolecarboxylic acid; (S)-4,5-Dihydro-2-(6-hydroxy-1,3-benzothiazol-2-yl)thiazole-4-carboxylic acid

> <IUPAC_NAME>
(4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <FORMULA>
C11H8N2O3S2

> <MASS>
280.32490

> <MONOISOTOPIC_MASS>
279.99763

> <CHARGE>
0

> <SMILES>
[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C(O)=O

> <INCHI>
InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1

> <INCHIKEY>
BJGNCJDXODQBOB-SSDOTTSWSA-N

> <CAS_REGISTRY_NUMBER>
2591-17-5

> <GMELIN_REGISTRY_NUMBER>
30484

> <CHEMIDPLUS>
2591-17-5

> <KEGG_COMPOUND_ACCESSION>
C02740

$$$$