6437384
  CDK     0409211651

 26 27  0  0  0  0  0  0  0  0999 V2000
    5.6654   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -1.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.5716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798    1.5716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364   -2.1409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3798    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -0.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0 
 15  1  1  1  0  0  0 
  2 15  1  0  0  0  0 
  2 21  1  0  0  0  0 
 13  3  1  6  0  0  0 
  3 24  1  0  0  0  0 
 14  4  1  6  0  0  0 
  4 25  1  0  0  0  0 
 16  5  1  1  0  0  0 
 17  6  1  6  0  0  0 
 18  7  1  1  0  0  0 
 20  8  1  6  0  0  0 
  9 22  1  0  0  0  0 
 10 26  3  0  0  0  0 
 11 12  1  0  0  0  0 
 11 19  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 23  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 23 26  1  0  0  0  0 
M  END
> <ID>
CHEBI:167987

> <NAME>
Simmondsin

> <STAR>
2

> <IUPAC_NAME>
(2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile

> <FORMULA>
C16H25NO9

> <MASS>
375.374

> <MONOISOTOPIC_MASS>
375.15293

> <CHARGE>
0

> <SMILES>
O([C@@H]/1C[C@H](OC)[C@H](OC)[C@@H](O)\C1=C\C#N)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO

> <INCHI>
InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1

> <INCHIKEY>
KURSRHBVYUACKS-XGYNEUJOSA-N

> <CAS_REGISTRY_NUMBER>
51771-52-9

> <CHEMIDPLUS>
51771-52-9

$$$$