ChEBI


 17 18  0  0  0  0  0  0  0  0  2 V2000
    3.9479   -3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -2.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179   -3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -4.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -2.1412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9946   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2128   -4.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -5.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -4.7721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9247   -6.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -1.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -5.5941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  6  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <ID>
CHEBI:30938

> <NAME>
6-aminopenicillanate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20704; CHEBI:12207

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

> <FORMULA>
C8H11N2O3S

> <MASS>
215.25062

> <MONOISOTOPIC_MASS>
215.04959

> <CHARGE>
-1

> <SMILES>
[H][C@@]1(N)C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])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)/p-1/t3-,4+,6-/m1/s1

> <INCHIKEY>
NGHVIOIJCVXTGV-ALEPSDHESA-M

> <GMELIN_REGISTRY_NUMBER>
604420

> <KEGG_COMPOUND_ACCESSION>
C02954

$$$$