CDK     1018121544

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.4208  -13.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9208  -11.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9208  -11.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4333  -13.9750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7167  -14.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6375  -10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042  -12.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000  -13.9833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2042  -10.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958  -13.1583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1292  -12.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083  -12.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530  -10.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958  -11.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958  -11.9333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3619   -9.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500  -14.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6516   -9.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250  -15.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875  -14.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292  -11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2750  -12.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -9.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833  -12.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625  -13.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0796   -9.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  3  2  0  0  0  0 
  7  1  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9  3  1  0  0  0  0 
 10  7  1  0  0  0  0 
  1 11  1  1  0  0  0 
 12  2  1  0  0  0  0 
 13  6  2  0  0  0  0 
 14  9  1  0  0  0  0 
 15 12  1  0  0  0  0 
 16 13  1  0  0  0  0 
  4 17  1  6  0  0  0 
 18 16  2  0  0  0  0 
  5 19  1  1  0  0  0 
  8 20  1  6  0  0  0 
  2 21  1  1  0  0  0 
 10 22  1  1  0  0  0 
 23  9  1  0  0  0  0 
 24  9  1  0  0  0  0 
 15 25  1  1  0  0  0 
 26 22  1  0  0  0  0 
 27 16  1  0  0  0  0 
  8 10  1  0  0  0  0 
 15 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:69850

> <NAME>
citroside B

> <DEFINITION>
A natural product found in Sanicula lamelligera. 

> <STAR>
2

> <SYNONYM>
(1R,5S)-5-Hydroxy-1,3,3-trimethyl-2-(3-oxo-1-buten-1-ylidene)cyclohexyl beta-D-glucopyranoside

> <FORMULA>
C19H30O8

> <MASS>
386.43670

> <MONOISOTOPIC_MASS>
386.19407

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1

> <INCHIKEY>
XTODSGVDHGMKSN-SIEIHWOKSA-N

> <PUBMED_CITATION>
21561060

$$$$