Mol:FL1CA9NI0002

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FL1CA9NI0002.png

 
 
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 25 26  0  0  0  0  0  0  0  0999 V2000 
    2.2885    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2885   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8448   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4011   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4011    0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8448    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0315   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5878   -0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4754   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0855   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4754   -1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0855    0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6381    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1908    0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1908   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6381   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6381   -1.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2961   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7434   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4670    0.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8486   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4011   -0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8486   -1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5480    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0480    1.9816    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 
 17 16  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 15  1  0  0  0  0 
 12 20  1  0  0  0  0 
 18 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  25 
M  SMT   1  OCH3 
M  SVB   1 25    -1.548    1.1156 
S  SKP  8 
ID	FL1CA9NI0002 
KNApSAcK_ID	C00007081 
NAME	Isoxanthohumol(Helichrysum) 
CAS_RN	72247-79-1 
FORMULA	C21H22O4 
EXACTMASS	338.151809192 
AVERAGEMASS	338.39698 
SMILES	C(c(c1O)c(cc(c1C(=O)C=Cc(c2)cccc2)O)OC)C=C(C)C 
M  END
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