Mol:FLIACAGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
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   -2.8307    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2746    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2746    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.1211    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -3.3868    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8307    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6979   -0.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5448    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5448   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0066   -0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.0866   -1.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6211   -0.8696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.2353   -0.9764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.7620   -0.4891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.2944   -0.7359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.1701   -0.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3394   -0.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7442   -0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6209   -1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3354   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7442    1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2442    2.5561    0.0000 C   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 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  3  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  4  1  0  0  0  0 
  5 11  2  0  0  0  0 
  6 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 18 15  1  0  0  0  0 
 10 19  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
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 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
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 24 27  1  0  0  0  0 
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 22 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  29  30 
M  SBL   2  1  32 
M  SMT   2  CH2OH 
M  SVB   2 32    2.6209   -1.2776 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1  OCH3 
M  SVB   1 34   -3.7442    1.6901 
S  SKP  8 
ID	FLIACAGS0001 
KNApSAcK_ID	C00010118 
NAME	Prunetin 4'-O-glucoside;Prunetrin;Prunitrin;Prunitroside;Trifoside 
CAS_RN	154-36-9 
FORMULA	C22H22O10 
EXACTMASS	446.121296924 
AVERAGEMASS	446.40408 
SMILES	c(c43)(c(cc(c4)OC)O)C(C(=CO3)c(c2)ccc(c2)O[C@@H](C(O)1)O[C@H](CO)[C@H](O)C1O)=O 
M  END