32 33  0  0  1  0  0  0  0  0999 V2000
   23.4320  -16.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8331  -16.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8258  -17.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8258  -18.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8331  -19.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4320  -19.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4463  -18.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4463  -17.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382  -19.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2506  -18.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2506  -17.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0382  -16.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8936  -14.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1797  -19.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1881  -19.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3741  -14.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0385  -15.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4940  -16.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0379  -20.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9089  -20.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5064  -21.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7374  -21.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5054  -14.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6488  -15.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2621  -15.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150  -14.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3270  -14.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4748  -15.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0218  -16.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4099  -16.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0646  -15.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2109  -16.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  4  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
  3 12  1  0     0  0
  1 13  1  1     0  0
  7 14  2  0     0  0
  4 15  2  0     0  0
  2 16  2  0     0  0
 12 17  2  0     0  0
 11 18  2  0     0  0
  9 19  1  1     0  0
  6 20  1  1     0  0
 20 21  1  0     0  0
 20 22  1  0     0  0
 13 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 25 30  1  0     0  0
 28 31  1  0     0  0
 31 32  1  0     0  0
M  END
> <ID>
CHEBI:80726

> <NAME>
AM-toxin I

> <STAR>
2

> <FORMULA>
C23H31N3O6

> <MASS>
445.50870

> <MONOISOTOPIC_MASS>
445.22129

> <CHARGE>
0

> <SMILES>
COc1ccc(CCC[C@@H]2NC(=O)[C@@H](OC(=O)[C@H](C)NC(=O)C(=C)NC2=O)C(C)C)cc1

> <INCHI>
InChI=1S/C23H31N3O6/c1-13(2)19-22(29)26-18(8-6-7-16-9-11-17(31-5)12-10-16)21(28)24-14(3)20(27)25-15(4)23(30)32-19/h9-13,15,18-19H,3,6-8H2,1-2,4-5H3,(H,24,28)(H,25,27)(H,26,29)/t15-,18-,19-/m0/s1

> <INCHIKEY>
SYONRRYXABHFOE-SNRMKQJTSA-N

> <CAS_REGISTRY_NUMBER>
53193-10-5

> <KEGG_COMPOUND_ACCESSION>
C16786

$$$$