Marvin  09260814302D          

 11 10  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
    0.7145    0.4125    0.0000 C   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
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <ID>
CHEBI:18354

> <NAME>
(R)-2-hydroxypropyl-CoM

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11470; CHEBI:311; CHEBI:18652

> <SYNONYM>
2-(R)-Hydroxypropyl-CoM; (R)-2-Hydroxypropyl-CoM; (R)-2-hydroxypropyl-CoM

> <IUPAC_NAME>
2-{[(2R)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid

> <FORMULA>
C5H12O4S2

> <MASS>
200.27838

> <MONOISOTOPIC_MASS>
200.01770

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m1/s1

> <INCHIKEY>
QWNJCCLFGYAGRK-RXMQYKEDSA-N

> <KEGG_COMPOUND_ACCESSION>
C11496

$$$$