Mol:FL5FALNS0017

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
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   -2.4197   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8634   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.3070   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8634    0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1944   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1944   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4956    0.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4956    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2998   -1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5853   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0624    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7769    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3616   -0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2276   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6716   -1.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.0044    1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4957    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7769    0.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2768    1.4559    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 
  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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 17 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   6 SUP 
M  SLB  1   6   6 
M  SAL   6  2  28  29 
M  SBL   6  1  30 
M  SMT   6  OCH3 
M  SVB   6 30   -2.7769    0.5898 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  28 
M  SMT   5  OCH3 
M  SVB   5 28    0.0044    1.5655 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  26 
M  SMT   4  OCH3 
M  SVB   4 26    0.0044   -0.8776 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24    1.7052    0.0858 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22    2.0624     1.274 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -2.2998    -1.153 
S  SKP  8 
ID	FL5FALNS0017 
KNApSAcK_ID	C00004758 
NAME	3,5,7,2',4',5'-Hexamethoxyflavone 
CAS_RN	21829-45-8 
FORMULA	C21H22O8 
EXACTMASS	402.13146768 
AVERAGEMASS	402.39458 
SMILES	COc(c1)c(C(O2)=C(C(c(c3OC)c2cc(c3)OC)=O)OC)cc(OC)c1OC 
M  END