101977019
  CDK     1222211049

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.0790    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    1.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0 
  1 21  1  0  0  0  0 
 10  2  1  1  0  0  0 
  2 22  1  0  0  0  0 
 11  3  1  6  0  0  0 
  3 23  1  0  0  0  0 
  4 12  1  0  0  0  0 
  4 18  1  0  0  0  0 
  5 18  2  0  0  0  0 
  6 21  2  0  0  0  0 
  7 22  2  0  0  0  0 
  8 23  2  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 27  1  1  0  0  0 
 13 15  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 20  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 19  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:188849

> <NAME>
(+)-Boronolide

> <STAR>
2

> <IUPAC_NAME>
[(1R,2S,3S)-1,2-diacetyloxy-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]heptan-3-yl] acetate

> <FORMULA>
C18H26O8

> <MASS>
370.398

> <MONOISOTOPIC_MASS>
370.16277

> <CHARGE>
0

> <SMILES>
O([C@H]([C@H](OC(=O)C)[C@]1(OC(=O)C=CC1)[H])[C@@H](OC(=O)C)CCCC)C(=O)C

> <INCHI>
InChI=1S/C18H26O8/c1-5-6-8-14(23-11(2)19)17(24-12(3)20)18(25-13(4)21)15-9-7-10-16(22)26-15/h7,10,14-15,17-18H,5-6,8-9H2,1-4H3/t14-,15-,17-,18+/m0/s1

> <INCHIKEY>
BRBSZFBUFZWHCT-UOVPBQLFSA-N

$$$$