Mol:FLIC1LNP0004

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FLIC1LNP0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 28  0  0  0  0  0  0  0  0999 V2000 
   -2.2916    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2916    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7353    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.6227    0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.0664    1.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6227    1.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4897    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4897   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0844   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6792   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6792    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0844    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8477    1.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2734   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0844   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6792   -1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2734   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2734   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8477   -1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2248   -0.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4897   -0.5036    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 
  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  1  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 
  1  2  1  0  0  0  0 
  1 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 18  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 12 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  24  25 
M  SBL   1  1  27 
M  SMT   1 ^OCH3 
M  SBV   1 27   -6.9414    5.2304 
S  SKP  8 
ID	FLIC1LNP0004 
KNApSAcK_ID	C00009725 
NAME	2'-O-Methylphaseollinisoflavan 
CAS_RN	49594-01-6 
FORMULA	C21H22O4 
EXACTMASS	338.151809192 
AVERAGEMASS	338.39698 
SMILES	c(c4)c(C1)c(cc(O)4)OCC(c(c3)c(c(c(c3)2)C=CC(C)(C)O2)OC)1 
M  END
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