CDK     1030232200

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.0013    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.8250    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
    6.4302    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.2375    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
    7.9293    2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4142    1.6500    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
    9.2392    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7888    0.9149    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
    9.6517    0.9355    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
    2.8579   -1.2375    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
    0.7144    0.0000    0.0000 C   0  0  0  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
    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  0  0  0  0 
  6 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  1  0  0  0 
  9 14  1  0  0  0  0 
 10 15  1  6  0  0  0 
 11 16  1  0  0  0  0 
 17 12  1  0  0  0  0 
 16 18  2  3  0  0  0 
 17 19  1  6  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  1  0  0  0  0 
 21 23  2  3  0  0  0 
 21 24  1  0  0  0  0 
 25 23  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  1  0  0  0 
 26 28  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:208142

> <NAME>
Sclerotiorin A

> <STAR>
2

> <IUPAC_NAME>
(6aR,8S,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrouro[2,3-h]isochromen-6-one

> <FORMULA>
C23H29ClO4

> <MASS>
404.930

> <MONOISOTOPIC_MASS>
404.17544

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C23H29ClO4/c1-7-14(2)10-15(3)8-9-16-11-17-18(13-27-16)19-12-22(4,26-6)28-23(19,5)21(25)20(17)24/h8-11,13-14,19H,7,12H2,1-6H3/t14-,19+,22-,23+/m0/s1

> <INCHIKEY>
UPDPKZZTBLSIHI-PVJWPDJKSA-N

$$$$