122706276
  CDK     1019211303

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.7367   -0.8349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    1.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1756    0.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499   -0.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -1.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -0.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8325   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1 16  1  0  0  0  0 
  2 13  1  0  0  0  0 
  3 13  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  6 14  1  0  0  0  0 
  6 16  1  0  0  0  0 
  7 15  1  0  0  0  0 
  7 16  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 13  1  6  0  0  0 
  9 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
M  CHG  1   5   1
M  END
> <ID>
CHEBI:181946

> <NAME>
(2~{S})-3-(2-Oxidanylsulfanyl-1~{H}-imidazol-4-yl)-2-(trimethyl-$l^{4}-azanyl)propanoic acid

> <STAR>
2

> <IUPAC_NAME>
[(1S)-1-carboxy-2-(2-hydroxysulanyl-1H-imidazol-5-yl)ethyl]-trimethylazanium

> <FORMULA>
C9H16N3O3S

> <MASS>
246.300

> <MONOISOTOPIC_MASS>
246.09069

> <CHARGE>
1

> <SMILES>
S(O)C=1NC(C[C@H]([N+](C)(C)C)C(O)=O)=CN1

> <INCHI>
InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

> <INCHIKEY>
ZLPHHLCGSBYNCO-ZETCQYMHSA-O

> <KEGG_COMPOUND_ACCESSION>
C21731

$$$$