Mol:FL2F1CGS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 34  0  0  0  0  0  0  0  0999 V2000 
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   -1.9630   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4067   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8504   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8504   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.2941   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2622   -2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2622   -1.4454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.2941   -1.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8183   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9523   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3853   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8183   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.5191   -0.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5191   -1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9098    1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4777    0.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.2975    1.6281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.4777    2.2625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.9098    2.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.0899    1.9599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.8652    3.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8321    2.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7151    1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3308    0.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3871    2.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3270    1.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  2  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
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 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 21 20  1  1  0  0  0 
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 24 25  1  1  0  0  0 
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 23 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 21 29  1  0  0  0  0 
 29 15  1  0  0  0  0 
 25 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1  CH2OH 
M  SVB   1 33    0.5357    2.4344 
S  SKP  8 
ID	FL2F1CGS0002 
KNApSAcK_ID	C00008278 
NAME	Isomonospermoside 
CAS_RN	30382-20-8 
FORMULA	C21H22O10 
EXACTMASS	434.121296924 
AVERAGEMASS	434.39338 
SMILES	c(O)(c4)ccc(c41)C(=O)CC(c(c3)cc(c(O)c3)O[C@@H](O2)C(O)C(O)[C@H](O)[C@@H]2CO)O1 
M  END