Mol:FL1CRTNI0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 27  0  0  0  0  0  0  0  0999 V2000 
    2.0097    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0097   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5660   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1224   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1224    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5660    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7528   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3091   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1967   -0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3643    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1967   -0.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.4695    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9169   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0221    0.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -3.1271   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6784    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1271   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6784   -0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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  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 
 13 14  2  0  0  0  0 
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 14 17  1  0  0  0  0 
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 20 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
  4 23  1  0  0  0  0 
  5 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  26 
M  SMT   1 OCH3 
M  SBV   1 26   -6.0125    3.9016 
S  SKP  8 
ID	FL1CRTNI0003 
KNApSAcK_ID	C00007089 
NAME	Licochalcone D 
CAS_RN	144506-15-0 
FORMULA	C21H22O5 
EXACTMASS	354.146723814 
AVERAGEMASS	354.39638 
SMILES	COc(c1O)c(C=CC(=O)c(c2)ccc(O)c2CC=C(C)C)ccc(O)1 
M  END