14135395
  CDK     0409211651

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.9508   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -3.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -2.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5232    3.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    1.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    1.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9673    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364   -1.0544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2364   -1.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5219   -2.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8087    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8087    1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0943    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0 
 17  1  1  1  0  0  0 
  2 17  1  0  0  0  0 
  2 23  1  0  0  0  0 
 18  3  1  6  0  0  0 
 19  4  1  1  0  0  0 
 21  5  1  6  0  0  0 
  6 20  2  0  0  0  0 
  7 26  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 14  1  0  0  0  0 
  8 15  1  0  0  0  0 
  9 10  1  6  0  0  0 
  9 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 20  1  0  0  0  0 
 12 22  2  0  0  0  0 
 12 24  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 25  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 26  1  1  0  0  0 
M  END
> <ID>
CHEBI:168256

> <NAME>
Blumenol C glucoside

> <STAR>
2

> <IUPAC_NAME>
(4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

> <FORMULA>
C19H32O7

> <MASS>
372.458

> <MONOISOTOPIC_MASS>
372.21480

> <CHARGE>
0

> <SMILES>
O([C@@H](CC[C@@H]1C(CC(=O)C=C1C)(C)C)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO

> <INCHI>
InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1

> <INCHIKEY>
NYLNHNDMNOPWAZ-ZLEFDVGRSA-N

> <CAS_REGISTRY_NUMBER>
135820-80-3

> <CHEMIDPLUS>
135820-80-3

$$$$