Marvin  11270718082D          

 28 32  0  0  0  0            999 V2000
   -0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2169    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2930    0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -0.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -0.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    1.3329    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2352    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536    2.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -0.9849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    1.0768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4882    1.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4922   -0.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143   -0.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  1  1  0  0  0  0
 26  2  1  0  0  0  0
  2 28  1  1  0  0  0
  3  2  1  0  0  0  0
  3 14  1  0  0  0  0
  1  4  2  0  0  0  0
  4 17  1  0  0  0  0
  5  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 22  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 24 10  1  0  0  0  0
 13 11  2  0  0  0  0
 23 11  1  0  0  0  0
 26 13  1  0  0  0  0
 24 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 22 23  1  0  0  0  0
 26 24  1  0  0  0  0
 24 25  1  6  0  0  0
 26 27  1  6  0  0  0
M  END
> <ID>
CHEBI:22450

> <NAME>
(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one

> <STAR>
3

> <SYNONYM>
cyclopiazonic acid; alpha-Cyclopiazonic acid

> <IUPAC_NAME>
(6aR,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one

> <FORMULA>
C20H20N2O3

> <MASS>
336.38440

> <MONOISOTOPIC_MASS>
336.14739

> <CHARGE>
0

> <SMILES>
[H][C@@]12N(C(=O)C(C(C)=O)=C1O)C(C)(C)[C@]1([H])Cc3cccc4[nH]cc(c34)[C@]21[H]

> <INCHI>
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1

> <INCHIKEY>
SZINUGQCTHLQAZ-DQYPLSBCSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
707309

> <CAS_REGISTRY_NUMBER>
18172-33-3

> <CHEMIDPLUS>
18172-33-3

> <KEGG_COMPOUND_ACCESSION>
C03032

$$$$