Mol:FLIC4LNS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
   -2.1831    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1831    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0421    0.1994    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0421    0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    1.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930   -1.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0040   -1.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7392   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7756   -1.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4901   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5403    1.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0402    2.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7878   -0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7878   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3488    1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9123    2.6356    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 
 12 17  1  0  0  0  0 
  2 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 14 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  25  26 
M  SBL   4  1  27 
M  SMT   4  OCH3 
M  SVB   4 27   -1.3488    1.7359 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  23  24 
M  SBL   3  1  25 
M  SMT   3  OCH3 
M  SVB   3 25    2.0247   -1.0148 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  23 
M  SMT   2  OCH3 
M  SVB   2 23   -2.5403    1.4605 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  21 
M  SMT   1  OCH3 
M  SVB   1 21    0.7756   -1.3234 
S  SKP  8 
ID	FLIC4LNS0002 
KNApSAcK_ID	C00009724 
NAME	Machaerol B;6,2'-Dihydroxy-7,8,3',4'-tetramethoxyisoflavan 
CAS_RN	51798-42-6 
FORMULA	C19H22O7 
EXACTMASS	362.136553058 
AVERAGEMASS	362.37378 
SMILES	c(c3OC)(O)cc(c(c3OC)1)CC(c(c2O)ccc(c2OC)OC)CO1 
M  END