Mol:FL3FECNS0001

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FL3FECNS0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -1.6890    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6890   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1886   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.3128   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3128    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1877    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8129    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3432    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8736    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8736    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3432    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8129    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1886   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1877   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4035    1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4035    0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0463    0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5464    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4035   -0.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3888   -0.1649    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 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 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 11  1  0  0  0  0 
  3 17  1  0  0  0  0 
  7 18  2  0  0  0  0 
 14 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.4035   -0.3356 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23   -2.0463    0.7372 
S  SKP  8 
ID	FL3FECNS0001 
KNApSAcK_ID	C00001033 
NAME	Cirsiliol 
CAS_RN	34334-69-5 
FORMULA	C17H14O7 
EXACTMASS	330.073952802 
AVERAGEMASS	330.28886 
SMILES	COc(c1)c(OC)c(O)c(C(=O)3)c1OC(=C3)c(c2)cc(O)c(O)c2 
M  END
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