Mol:FL1CE9NI0002

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FL1CE9NI0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 28  0  0  0  0  0  0  0  0999 V2000 
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    2.5674    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1237   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6800    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6800    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1237    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3104    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.7543   -0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.7543   -0.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.3593   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3593   -0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4646    1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4646   -0.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0319   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0319   -1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5987   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5987    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1643   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6800    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7458    1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4602    0.7167    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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2  8  1  0  0  0  0 
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 12 13  1  0  0  0  0 
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 24 25  1  0  0  0  0 
 12 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  27 
M  SMT   1 OCH3 
M  SBV   1 27   -4.4661    4.5446 
S  SKP  8 
ID	FL1CE9NI0002 
KNApSAcK_ID	C00007106 
NAME	2',4'-Dihydroxy-6'-methoxy-3'-(2-methylbutyryloxy)chalcone 
CAS_RN	116988-11-5 
FORMULA	C21H22O6 
EXACTMASS	370.141638436 
AVERAGEMASS	370.39578 
SMILES	COc(c2)c(c(c(OC(=O)C(C)CC)c(O)2)O)C(=O)C=Cc(c1)cccc1 
M  END
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