Marvin  10251015032D          

 15 16  0  0  0  0            999 V2000
    1.4521   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -1.6236    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9001   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1972   -0.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9959    0.9959    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  8  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 13  9  1  0  0  0  0
  9 10  2  0  0  0  0
 13 14  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  5 15  1  6  0  0  0
M  CHG  2   2  -1  14   1
M  END
> <ID>
CHEBI:57869

> <NAME>
6-aminopenicillanic acid zwitterion

> <DEFINITION>
Zwitterionic form of 6-aminopenicillanic acid arising from migration of a proton from the carboxy group to the 6-amino group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
6-aminopenicillanate; (2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <IUPAC_NAME>
6-azaniumyl-2,2-dimethylpenam-3alpha-carboxylate

> <FORMULA>
C8H12N2O3S

> <MASS>
216.25700

> <MONOISOTOPIC_MASS>
216.05686

> <CHARGE>
0

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O

> <INCHI>
InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

> <INCHIKEY>
NGHVIOIJCVXTGV-ALEPSDHESA-N

$$$$