Mol:FL1CE9NI0003

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FL1CE9NI0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 28  0  0  0  0  0  0  0  0999 V2000 
    2.5674    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5674    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1237   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6800    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6800    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1237    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3104    0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8667   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7543   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1934    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7543   -0.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1934    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3593    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9119    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9119    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3593   -0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3593   -0.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4646    1.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4646   -0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0319   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0319   -1.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5987   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1643   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6800    0.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1643   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7458    1.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4602    0.7213    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 
 23 24  1  0  0  0  0 
 23 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    4.5492 
S  SKP  8 
ID	FL1CE9NI0003 
KNApSAcK_ID	C00007107 
NAME	2',4'-Dihydroxy-3'-isovaleryloxy-6'-methoxychalcone 
CAS_RN	116988-12-6 
FORMULA	C21H22O6 
EXACTMASS	370.141638436 
AVERAGEMASS	370.39578 
SMILES	COc(c2)c(c(c(OC(=O)CC(C)C)c(O)2)O)C(=O)C=Cc(c1)cccc1 
M  END
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