Mol:FL5FDGGS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 38  0  0  0  0  0  0  0  0999 V2000 
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   -2.0934   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.1530    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    3.4191    0.1061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.8510   -0.0562    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.0854    0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    4.3610    0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9788   -0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9574   -1.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.1950   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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  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  2  0  0  0  0 
  9 10  1  0  0  0  0 
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  7 11  2  0  0  0  0 
  9 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 
  3 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
  1 20  1  0  0  0  0 
 14 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
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 24 25  1  1  0  0  0 
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 32 33  1  0  0  0  0 
  8 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  35 
M  SMT   2  CH2OH 
M  SVB   2 35    3.6588   -0.3726 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  34  35 
M  SBL   1  1  37 
M  SMT   1  OCH3 
M  SVB   1 37   -1.3382   -1.0246 
S  SKP  8 
ID	FL5FDGGS0003 
KNApSAcK_ID	C00005752 
NAME	Annulatin 3'-glucoside 
CAS_RN	31105-82-5 
FORMULA	C22H22O13 
EXACTMASS	494.10604078999995 
AVERAGEMASS	494.40228 
SMILES	O(C)C(C1=O)=C(c(c3)cc(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c(O)c(O)3)Oc(c2)c1c(cc2O)O 
M  END