ChEBI


 29 31  0  0  1  0  0  0  0  0  1 V2000
   14.4879   -5.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4879   -6.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1503   -6.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1503   -5.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0612   -3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0166   -2.5352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510   -3.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4433   -4.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1949   -7.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5771   -9.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510   -9.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6216  -10.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3477   -9.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230   -8.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038  -11.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0484  -12.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2777  -11.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3668  -13.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5962  -13.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044  -14.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229  -15.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7173   -5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0357   -6.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6727   -4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3096   -6.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8829   -4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2651   -5.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5390   -6.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3797   -7.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
 29  2  2  0  0  0  0
  4  3  1  0  0  0  0
  3  9  1  1  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  1  0  0  0
 22  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <ID>
CHEBI:29091

> <NAME>
nocardicin E

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14663; CHEBI:25571

> <IUPAC_NAME>
(2R)-{(3S)-3-[(2Z)-2-(hydroxyimino)-2-(4-hydroxyphenyl)acetamido]-2-oxoazetidin-1-yl}(4-hydroxyphenyl)acetic acid

> <FORMULA>
C19H17N3O7

> <MASS>
399.35430

> <MONOISOTOPIC_MASS>
399.10665

> <CHARGE>
0

> <SMILES>
O\N=C(/C(=O)N[C@H]1CN([C@@H](C(O)=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1

> <INCHI>
InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/b21-15-/t14-,16+/m0/s1

> <INCHIKEY>
NMMOYDKOFASOBV-HKHZIIAMSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3598528

> <CAS_REGISTRY_NUMBER>
63555-59-9

> <CHEMIDPLUS>
63555-59-9

> <KEGG_COMPOUND_ACCESSION>
C01739

$$$$