Marvin  03011015192D          

 23 24  0  0  1  0            999 V2000
   10.6725   -6.7825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725   -5.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4571   -7.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475   -6.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4571   -5.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9420   -6.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7120   -7.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2641   -7.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1177   -5.5726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7670   -6.3700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -7.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1600   -8.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4196   -6.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0863   -4.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1795   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0045   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4170   -4.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6545   -4.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6963   -5.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475   -5.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8475   -5.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2420   -4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6545   -5.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
 20  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 22 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  2 19  1  6  0  0  0
 20 21  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <ID>
CHEBI:58998

> <NAME>
carbapenem MM22383

> <DEFINITION>
A carbapenemcarboxylic acid having a 2-(acetamidovinyl)sulfanyl group at the 2-position and an (S)-1-hydroxyethyl group at the 6-position.

> <STAR>
3

> <SYNONYM>
MM22383; (5R,6S)-3-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <IUPAC_NAME>
(5R,6S)-2-{[(E)-2-acetamidovinyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-2,3-didehydro-1-carbapenam-3-carboxylic acid

> <FORMULA>
C13H16N2O5S

> <MASS>
312.34200

> <MONOISOTOPIC_MASS>
312.07799

> <CHARGE>
0

> <SMILES>
[H][C@]12CC(S\C=C\NC(C)=O)=C(N1C(=O)[C@]2([H])[C@H](C)O)C(O)=O

> <INCHI>
InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/b4-3+/t6-,8+,10+/m0/s1

> <INCHIKEY>
PRPNUZWHFGSGRV-RZFSBTTISA-N

> <BEILSTEIN_REGISTRY_NUMBER>
497581

> <CAS_REGISTRY_NUMBER>
65322-98-7

> <KEGG_COMPOUND_ACCESSION>
C17398

> <PUBMED_CITATION>
3338858

$$$$