Mol:FLIAE9NS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -1.7883    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7883    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2320    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6757    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6757    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2320    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1194    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4369    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4369    1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.9930   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5878   -0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1826   -0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1826    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5878    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3992    1.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.3992    0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.7768    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1704   -1.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8849   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6684    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9539   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  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 
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  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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  8 11  1  0  0  0  0 
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 22 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  25 
M  SMT   1 OCH3 
M  SBV   1 25   -7.2753    4.3392 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  27 
M  SMT   2 OCH3 
M  SBV   2 27   -7.2943    4.3502 
S  SKP  8 
ID	FLIAE9NS0001 
KNApSAcK_ID	C00009863 
NAME	Isoiriskashmirianin;3'-Hydroxy-5,5'-dimethoxy-6,7-methylenedioxyisoflavone 
CAS_RN	128700-91-4 
FORMULA	C18H14O7 
EXACTMASS	342.073952802 
AVERAGEMASS	342.29956000000004 
SMILES	c(c34)c(c1c(c3OCO4)OC)OC=C(c(c2)cc(OC)cc(O)2)C1=O 
M  END