Marvin  07310714262D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
    0.0000    0.8250    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.2869    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10 13  1  0  0  0  0
  3 13  1  0  0  0  0
  2  3  1  0  0  0  0
  4 13  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  2  12  -1  13   1
M  END
> <ID>
CHEBI:39076

> <NAME>
3-(N-morpholiniumyl)propanesulfonate

> <DEFINITION>
A member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom.

> <STAR>
3

> <IUPAC_NAME>
3-morpholin-4-ium-4-ylpropane-1-sulfonate

> <FORMULA>
C7H15NO4S

> <MASS>
209.26434

> <MONOISOTOPIC_MASS>
209.07218

> <CHARGE>
0

> <SMILES>
[H][N+]1(CCCS([O-])(=O)=O)CCOCC1

> <INCHI>
InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)

> <INCHIKEY>
DVLFYONBTKHTER-UHFFFAOYSA-N

$$$$