Mol:FLIAEGNS0001

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Copyright: ARM project http://www.metabolome.jp/
 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.6928    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129    1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6844    1.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243    1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730    0.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    2.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    0.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3324    1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    0.4343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    2.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    2.4081    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
  8 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
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
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  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  25  26
M  SBL   3  1  27
M  SMT   3  OCH3
M  SVB   3 27    2.2825    0.5589
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    -2.997    0.6284
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    1.9253   -0.6772
S  SKP  8
ID	FLIAEGNS0001
KNApSAcK_ID	C00009485
NAME	Irigenin;5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone
CAS_RN	548-76-5
FORMULA	C18H16O8
EXACTMASS	360.08451748799996
AVERAGEMASS	360.31484
SMILES	c(c3OC)(O)cc(c(c3O)1)OC=C(c(c2)cc(c(OC)c(O)2)OC)C1=O
M  END

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