Mol:FLIAEGNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 28 31  0  0  0  0  0  0  0  0999 V2000 
   -2.1455    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1455    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5892    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0329    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0329    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5892    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0797    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0797    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6358    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6358   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2306   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8253   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8253    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2306    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4766   -0.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7564    1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1340    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7564    0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4196    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1340    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0256    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3112   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8132   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5277   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6913   -1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5573   -1.5221    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 
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 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
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  7 17  2  0  0  0  0 
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 19 20  1  0  0  0  0 
 20  2  1  0  0  0  0 
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 21 22  1  0  0  0  0 
  3 23  1  0  0  0  0 
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 13 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 14 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  27  28 
M  SBL   4  1  30 
M  SMT   4  OCH3 
M  SVB   4 30    2.0623   -0.7282 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28    0.8132   -1.0369 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -2.0256    0.0042 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24    2.4196    0.5079 
S  SKP  8 
ID	FLIAEGNS0003 
KNApSAcK_ID	C00009490 
NAME	Irisflorentin;5,3',4',5'-Tetramethoxy-6,7-methylenedioxyisoflavone 
CAS_RN	41743-73-1 
FORMULA	C20H18O8 
EXACTMASS	386.100167552 
AVERAGEMASS	386.35212 
SMILES	COc(c4OC)c(cc(c4)C(=C3)C(c(c(O3)1)c(OC)c(O2)c(OC2)c1)=O)OC 
M  END