Mol:FLIAECNS0001

<pre>

Copyright: ARM project http://www.metabolome.jp/
 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.1039    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213    1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8670    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -0.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    1.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722   -1.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7330   -0.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    0.2209    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
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
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   -2.8184    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    2.1039   -0.6772
S  SKP  8
ID	FLIAECNS0001
KNApSAcK_ID	C00009473
NAME	Iristectorigenin A;5,7,3'-Trihydroxy-6,4'-dimethoxyisoflavone
CAS_RN	37744-62-0
FORMULA	C17H14O7
EXACTMASS	330.073952802
AVERAGEMASS	330.28886
SMILES	COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c(O)1)c(O2)cc(O)c(OC)1
M  END

</pre>