Mol:FL5FAAGL0028

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 54 59  0  0  0  0  0  0  0  0999 V2000 
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    1.8687    0.9297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.5058    1.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.1205    1.1840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
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    0.8653   -2.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.0760   -2.7375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.3785   -2.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9749   -2.5294    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
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   -1.4991   -3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1980   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4307    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2433    3.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1955   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1712   -1.6043    0.0000 O   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 
 10  5  1  0  0  0  0 
  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 
  1 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
  8 21  1  0  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 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 24 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 26 21  1  0  0  0  0 
 25 30  1  0  0  0  0 
 22 31  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  1  0  0  0 
 35 34  1  1  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 32  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 39  1  0  0  0  0 
 30 32  1  0  0  0  0 
 35 40  1  0  0  0  0 
 41 31  1  0  0  0  0 
 42 43  1  1  0  0  0 
 43 44  1  1  0  0  0 
 45 44  1  1  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 42  1  0  0  0  0 
 42 48  1  0  0  0  0 
 43 49  1  0  0  0  0 
 44 50  1  0  0  0  0 
 45 41  1  0  0  0  0 
 36 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 47 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  53  54 
M  SBL   2  1  58 
M  SMT   2  CH2OH 
M  SVB   2 58   -1.1955   -1.8233 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  51  52 
M  SBL   1  1  56 
M  SMT   1  CH2OH 
M  SVB   1 56    3.2572    1.3054 
S  SKP  8 
ID	FL5FAAGL0028 
KNApSAcK_ID	C00005215 
NAME	Kaempferol 3-glucosyl-(1->2)-gentiobioside 
CAS_RN	55696-59-8 
FORMULA	C33H40O21 
EXACTMASS	772.206208342 
AVERAGEMASS	772.6581 
SMILES	O=C(C(O[C@H](O4)C(O[C@H]([C@@H]6O)OC(CO)[C@H]([C@@H](O)6)O)C([C@H]([C@H]4CO[C@H](O5)[C@@H](O)[C@H]([C@@H](O)C5CO)O)O)O)=1)c(c(O)3)c(cc(c3)O)OC(c(c2)ccc(O)c2)1 
M  END
Mol:FL5FAAGL0028

Latest revision as of 09:00, 14 March 2009

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