Mol:FL3FGANS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
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   -2.0463   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5458   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0454   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0454    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5458    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0445   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0445    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5449    0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4557    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9860    0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.5164    1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9860    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4557    1.0195    0.0000 C   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 
  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 
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  9 11  1  0  0  0  0 
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  2 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  28 
M  SMT   5  OCH3 
M  SVB   5 28   -2.7607   -0.3358 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  26 
M  SMT   4  OCH3 
M  SVB   4 26    2.0463    1.3254 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24   -2.4035    0.7371 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -1.2957    0.9641 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -2.0102   -0.8929 
S  SKP  8 
ID	FL3FGANS0002 
KNApSAcK_ID	C00001105 
NAME	Tangeretin 
CAS_RN	481-53-8 
FORMULA	C20H20O7 
EXACTMASS	372.120902994 
AVERAGEMASS	372.3686 
SMILES	O(C)c(c31)c(c(c(OC)c(C(=O)C=C(O3)c(c2)ccc(OC)c2)1)OC)OC 
M  END