CDK     1030232200

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.1890   -1.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091   -1.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411    0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271   -1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9915   -2.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6626   -0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1476   -1.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6721   -0.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6325   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825   -0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4530   -1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 16 19  2  0  0  0  0 
 16 20  1  0  0  0  0 
 17 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:207699

> <NAME>
Homoharzianic acid

> <STAR>
2

> <IUPAC_NAME>
2-hydroxy-2-[[(4E)-4-[(2E,4E)-1-hydroxyocta-2,4-dienylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylpentanoic acid

> <FORMULA>
C20H29NO6

> <MASS>
379.453

> <MONOISOTOPIC_MASS>
379.19949

> <CHARGE>
0

> <SMILES>
O=C\1N(C(CC(O)(C(=O)O)C(CC)C)C(/C1=C(\O)/C=C/C=C/CCC)=O)C

> <INCHI>
InChI=1S/C20H29NO6/c1-5-7-8-9-10-11-15(22)16-17(23)14(21(4)18(16)24)12-20(27,19(25)26)13(3)6-2/h8-11,13-14,22,27H,5-7,12H2,1-4H3,(H,25,26)/b9-8+,11-10+,16-15+

> <INCHIKEY>
AVRTULLFONHWCY-YTSHIELPSA-N

$$$$