Marvin  09260811552D          

  7  6  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <ID>
CHEBI:17905

> <NAME>
coenzyme M

> <DEFINITION>
An organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1185; CHEBI:41549; CHEBI:11608; CHEBI:13366; CHEBI:14011; CHEBI:19673

> <SYNONYM>
reduced CoM; reduced coenzyme M; Mesna; HS-CoM; CoM; Coenzyme M; Coenzym M; coenzima M; beta-mercaptoethanesulfonic acid; 2-sulfanylethylsulfonate; 2-mercaptoethylsulfonate; 2-mercaptoethanesulphonic acid; 2-mercaptoethanesulfonic acid; 2-Mercaptoethanesulfonate; 1-THIOETHANESULFONIC ACID

> <IUPAC_NAME>
2-sulfanylethanesulfonic acid

> <FORMULA>
C2H6O3S2

> <MASS>
142.19924

> <MONOISOTOPIC_MASS>
141.97584

> <CHARGE>
0

> <SMILES>
OS(=O)(=O)CCS

> <INCHI>
InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)

> <INCHIKEY>
ZNEWHQLOPFWXOF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1098878

> <CAS_REGISTRY_NUMBER>
3375-50-6

> <GMELIN_REGISTRY_NUMBER>
240303

> <REAXYS_REGISTRY_NUMBER>
1098878

> <CHEMIDPLUS>
3375-50-6

> <KEGG_COMPOUND_ACCESSION>
C03576

> <KNAPSACK_ACCESSION>
C00000761

> <LINCS_ACCESSION>
LSM-6047

> <METACYC_ACCESSION>
CoM

> <PDBECHEM_ACCESSION>
COM

> <PUBMED_CITATION>
24151448

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