11  9  0  0  1  0  0  0  0  0999 V2000
   33.4422  -17.5350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   32.3226  -16.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5558  -16.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4422  -18.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.2147  -17.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6753  -17.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5558  -15.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7629  -16.7945    0.0000 S   0  3  3  0  0  0  0  0  0  0  0  0
   28.4743  -17.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7629  -15.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2178  -19.2726    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  1  1     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  3  7  2  0     0  0
  5  8  1  0     0  0
  8  9  1  0     0  0
  8 10  1  0     0  0
M  CHG  2   8   1  11  -1
M  END
> <ID>
CHEBI:6884

> <NAME>
Methylmethionine sulfonium salt

> <STAR>
2

> <SYNONYM>
Vitamin U; Methylmethionine sulfonium salt; Methylmethionine sulfonium chloride

> <FORMULA>
C6H14NO2S.Cl

> <MASS>
199.700

> <MONOISOTOPIC_MASS>
199.04338

> <CHARGE>
0

> <SMILES>
[Cl-].C[S+](C)CC[C@H](N)C(O)=O

> <INCHI>
InChI=1S/C6H13NO2S.ClH/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m0./s1

> <INCHIKEY>
MYGVPKMVGSXPCQ-JEDNCBNOSA-N

> <CAS_REGISTRY_NUMBER>
1115-84-0

> <KEGG_COMPOUND_ACCESSION>
C04078

> <KEGG_DRUG_ACCESSION>
D00177

$$$$