Mol:FLIAEGGS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 37 40  0  0  0  0  0  0  0  0999 V2000 
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    0.0307    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6074   -0.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1842    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1842    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6074    1.1442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.5254   -0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6074   -0.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.7605   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3119   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8632   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8632   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3119    0.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7419    0.9285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.3957    0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.8971    0.6653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3774    0.6596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.7656    1.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    3.4146   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5359   -0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4743    1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4296    2.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8731   -1.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5875   -1.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4146    0.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.7960    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7960   -0.5639    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  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  5  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 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 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
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 20 21  1  1  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
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 24 19  1  0  0  0  0 
 19 25  1  0  0  0  0 
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 22  1  1  0  0  0  0 
 16 28  1  0  0  0  0 
 11 29  1  0  0  0  0 
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M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  30  31 
M  SBL   4  1  33 
M  SMT   4  CH2OH 
M  SVB   4 33   -3.4743    1.7141 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  36  37 
M  SBL   3  1  39 
M  SMT   3  OCH3 
M  SVB   3 39    -1.796    0.2611 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  34  35 
M  SBL   2  1  37 
M  SMT   2  OCH3 
M  SVB   2 37    3.4146    0.1308 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1  OCH3 
M  SVB   1 35    1.8731   -1.3016 
S  SKP  8 
ID	FLIAEGGS0002 
KNApSAcK_ID	C00010151 
NAME	5,7,4'-Trihydroxy-6,3',5'-trimethoxyisoflavone 7-O-glucoside 
CAS_RN	86849-70-9 
FORMULA	C24H26O13 
EXACTMASS	522.137340918 
AVERAGEMASS	522.45544 
SMILES	c(C(C(=O)4)=COc(c42)cc(O[C@@H]([C@H]3O)OC(CO)[C@H](O)[C@@H]3O)c(c2O)OC)(c1)cc(c(c(OC)1)O)OC 
M  END