Mol:FL1CE9NI0001

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FL1CE9NI0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 28  0  0  0  0  0  0  0  0999 V2000 
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    2.3095    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8658   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4221    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4221    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8658    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0526    0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6089   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4965   -0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0645    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4965   -0.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.1698    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6171   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6171   -0.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7224    1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7224   -0.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2897   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2897   -1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8565   -0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8565    0.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4221   -0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4221   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4879    1.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2024    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 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 22 24  2  0  0  0  0 
 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   -4.7239    4.5446 
S  SKP  8 
ID	FL1CE9NI0001 
KNApSAcK_ID	C00007105 
NAME	3'-Angeloyloxy-2',4'-dihydroxy-6'-methoxychalcone 
CAS_RN	116988-10-4 
FORMULA	C21H20O6 
EXACTMASS	368.125988372 
AVERAGEMASS	368.37989999999996 
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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