CDK     1030232201

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9560    3.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    2.1253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4644    1.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    1.3716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7727    2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492    1.2853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6439    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    0.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    0.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2296    0.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0366    0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -0.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  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
    0.0000   -0.4125    0.0000 O   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 
  4  6  1  1  0  0  0 
  7  4  1  0  0  0  0 
  4  8  1  0  0  0  0 
  9  5  1  0  0  0  0 
  5 10  1  0  0  0  0 
  7 11  1  1  0  0  0 
  9 12  1  6  0  0  0 
 13  9  1  0  0  0  0 
 14 10  1  0  0  0  0 
 13 15  1  6  0  0  0 
 13 16  1  0  0  0  0 
 17 14  1  0  0  0  0 
 17 18  1  1  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  7  9  1  0  0  0  0 
 14 15  1  1  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:216485

> <NAME>
Nigbeauvin B

> <STAR>
2

> <IUPAC_NAME>
2-[(1R,2R,3S,4S,9S,10S)-2,3,4-trihydroxy-4-methyl-5-oxo-11,12-dioxatricyclo[7.2.1.02,7]dodec-6-en-10-yl]acetaldehyde

> <FORMULA>
C13H16O7

> <MASS>
284.264

> <MONOISOTOPIC_MASS>
284.08960

> <CHARGE>
0

> <SMILES>
O=C1C=C2[C@](O)([C@@H]3O[C@@H](C2)[C@H](CC=O)O3)[C@@H]([C@@]1(O)C)O

> <INCHI>
InChI=1S/C13H16O7/c1-12(17)9(15)5-6-4-8-7(2-3-14)19-11(20-8)13(6,18)10(12)16/h3,5,7-8,10-11,16-18H,2,4H2,1H3/t7-,8-,10+,11-,12+,13+/m0/s1

> <INCHIKEY>
MBZNUFZCBLXJOY-OWYQUSFFSA-N

$$$$