CDK     1030232202

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4401   -0.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -0.2345    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 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  6  3  1  0  0  0  0 
  4  7  1  6  0  0  0 
  8  4  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  6  0  0  0 
 11  6  1  0  0  0  0 
  6 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  8 14  1  1  0  0  0 
 15  9  1  0  0  0  0 
 11 16  1  0  0  0  0 
 11 17  1  1  0  0  0 
 13 18  1  0  0  0  0 
 15 19  1  1  0  0  0 
 16 20  1  0  0  0  0 
 21 18  1  0  0  0  0 
 22 20  1  0  0  0  0 
 21 23  1  6  0  0  0 
 22 24  1  1  0  0  0 
  7  8  1  0  0  0  0 
 11 15  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:220571

> <NAME>
Phomactin F

> <STAR>
2

> <IUPAC_NAME>
(3S,5S,8R,10S,13S,14R,17S)-17-hydroxy-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one

> <FORMULA>
C20H30O4

> <MASS>
334.456

> <MONOISOTOPIC_MASS>
334.21441

> <CHARGE>
0

> <SMILES>
O=C1C2=CC[C@@H](C)[C@@]([C@@]2(O)C)(CC[C@@]3(C)[C@@H](CC[C@]4([C@@H]1O4)C)O3)C

> <INCHI>
InChI=1S/C20H30O4/c1-12-6-7-13-15(21)16-19(4,24-16)9-8-14-18(3,23-14)11-10-17(12,2)20(13,5)22/h7,12,14,16,22H,6,8-11H2,1-5H3/t12-,14-,16-,17+,18+,19+,20-/m1/s1

> <INCHIKEY>
UTBSUBYHIWUOSH-ZPTZPZITSA-N

$$$$