Mol:FLIACAGS0001

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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
   -1.6979    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.5579   -0.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285   -0.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -0.5875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 18 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 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

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