Marvin  03090711342D          

 14 15  0  0  1  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  0  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
    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
    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  2  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  3  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
    0.4125   -0.4125    0.0000 N   0  0  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
   -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
  8  1  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  6  0  0  0
 11 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <ID>
CHEBI:37806

> <NAME>
penicillanic acid

> <DEFINITION>
A penam that consists of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration.

> <STAR>
3

> <SYNONYM>
penicillanic acid; (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <IUPAC_NAME>
2,2-dimethylpenam-3alpha-carboxylic acid

> <FORMULA>
C8H11NO3S

> <MASS>
201.24388

> <MONOISOTOPIC_MASS>
201.04596

> <CHARGE>
0

> <SMILES>
[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2

> <INCHI>
InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1

> <INCHIKEY>
RBKMMJSQKNKNEV-RITPCOANSA-N

> <CAS_REGISTRY_NUMBER>
87-53-6

> <REAXYS_REGISTRY_NUMBER>
4677775

> <CHEMIDPLUS>
87-53-6

$$$$