78096964
  CDK     0409211652

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.5881   -1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   -0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0350   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0701    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
  3 20  1  0  0  0  0 
  4 14  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 14  1  0  0  0  0 
  5 21  1  0  0  0  0 
  6 19  1  0  0  0  0 
  6 28  1  0  0  0  0 
  7 20  2  0  0  0  0 
  8 21  2  0  0  0  0 
  9 28  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 16  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 15  2  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 25 29  1  0  0  0  0 
 25 30  1  0  0  0  0 
 28 31  1  0  0  0  0 
M  END
> <ID>
CHEBI:169917

> <NAME>
Valechlorin

> <STAR>
2

> <IUPAC_NAME>
[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate

> <FORMULA>
C22H31ClO8

> <MASS>
458.930

> <MONOISOTOPIC_MASS>
458.17075

> <CHARGE>
0

> <SMILES>
ClCC1(O)C2C(=CC1OC(=O)CC(C)C)C(=COC2OC(=O)CC(C)C)COC(=O)C

> <INCHI>
InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3

> <INCHIKEY>
HHVCVAIASNFMBE-UHFFFAOYSA-N

$$$$