Marvin  10091211052D          

 10  9  0  0  1  0            999 V2000
    7.8501   -8.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652   -8.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   -8.3931    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9950   -8.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057   -8.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4207   -8.8005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1357   -8.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8505   -8.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315   -7.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4165   -9.6277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4  5  1  0  0  0  0
  6 10  1  1  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <ID>
CHEBI:4886

> <NAME>
L-ethionine

> <DEFINITION>
An S-ethylhomocysteine that has S-configuration at the chiral centre.

> <STAR>
3

> <SYNONYM>
L-S-ethylhomocysteine; L-2-amino-4-(ethylthio)butyric acid; L-2-amino-4-(ethylthio)butanoic acid; Ethionine; (2S)-2-amino-4-(ethylsulfanyl)butanoic acid; (+)-S-ethyl-L-homocysteine; (+)-ethionine

> <IUPAC_NAME>
S-ethyl-L-homocysteine

> <FORMULA>
C6H13NO2S

> <MASS>
163.23800

> <MONOISOTOPIC_MASS>
163.06670

> <CHARGE>
0

> <SMILES>
CCSCC[C@H](N)C(O)=O

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

> <INCHIKEY>
GGLZPLKKBSSKCX-YFKPBYRVSA-N

> <CAS_REGISTRY_NUMBER>
13073-35-3

> <REAXYS_REGISTRY_NUMBER>
1722528

> <CHEMIDPLUS>
13073-35-3

> <KEGG_COMPOUND_ACCESSION>
C11227

> <METACYC_ACCESSION>
ETHIONINE

> <PDBECHEM_ACCESSION>
ESC

> <WIKIPEDIA_ACCESSION>
Ethionine

> <PUBMED_CITATION>
1257599; 6784200; 8067474; 890687; 975026

$$$$