CDK     1030232200

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.5724    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 C   0  0  1  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
    6.5004    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8020    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    0.9826    0.0000 C   0  0  1  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
    6.9853    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7553    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2033   -0.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8173   -0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1143    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 O   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  1  0  0  0  0 
  2  3  2  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  2  0  0  0  0 
  8  4  1  0  0  0  0 
  5  9  2  0  0  0  0 
 10  5  1  1  0  0  0 
  6 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  6  0  0  0 
  9 14  1  0  0  0  0 
 15 10  1  0  0  0  0 
 11 16  1  0  0  0  0 
 12 17  1  0  0  0  0 
 15 18  1  1  0  0  0 
 16 19  2  0  0  0  0 
 17 20  2  0  0  0  0 
 18 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 23 19  1  0  0  0  0 
 22 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 26 23  1  0  0  0  0 
 23 27  1  1  0  0  0 
 24 28  1  0  0  0  0 
 26 29  1  1  0  0  0 
 26 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 11 14  1  0  0  0  0 
 15 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:205977

> <NAME>
Chaetomugilin N

> <STAR>
2

> <IUPAC_NAME>
(6aS,9R,9aS)-5-chloro-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-6a-methyl-9-[(E)-2-methylbut-2-enoyl]-9,9a-dihydrouro[2,3-h]isochromene-6,8-dione

> <FORMULA>
C23H25ClO6

> <MASS>
432.900

> <MONOISOTOPIC_MASS>
432.13397

> <CHARGE>
0

> <SMILES>
ClC1=C2C(=COC(=C2)/C=C/[C@H]([C@H](O)C)C)[C@@H]3[C@H](C(=O)/C(=C/C)/C)C(O[C@@]3(C1=O)C)=O

> <INCHI>
InChI=1S/C23H25ClO6/c1-6-11(2)20(26)17-18-16-10-29-14(8-7-12(3)13(4)25)9-15(16)19(24)21(27)23(18,5)30-22(17)28/h6-10,12-13,17-18,25H,1-5H3/b8-7+,11-6+/t12-,13-,17-,18-,23+/m1/s1

> <INCHIKEY>
MGBUHXLTCIVHLN-MHSGSDPZSA-N

$$$$