Mol:FL5FCBNSS001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
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   -2.4280   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8717   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3154   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3154    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.2028   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2028    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.3533    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.4872    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4872    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9203    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3533    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0686   -1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8717   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5560   -1.3892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8368   -0.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2441   -1.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0296   -1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7685    0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.0541    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7685    1.0418    0.0000 C   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 
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  8  9  2  0  0  0  0 
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  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
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M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  26  27 
M  SBL   2  1  28 
M  SMT   2  OCH3 
M  SVB   2 28    2.0541    1.4543 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1  OCH3 
M  SVB   1 26   -2.7685     0.799 
S  SKP  8 
ID	FL5FCBNSS001 
KNApSAcK_ID	C00004951 
NAME	Kaempferol 7,4'-dimethyl ether 3-O-sulfate 
CAS_RN	58942-18-0 
FORMULA	C17H14O9S 
EXACTMASS	394.03585273600004 
AVERAGEMASS	394.35366 
SMILES	COc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(OC)c2)1 
M  END