Mol:FLIC4LNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -2.1831    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1831    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0705    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0421    0.1648    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0421    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5142    1.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7878   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1930    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0040   -1.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6268    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7392   -0.1562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7756   -1.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4901   -1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7878   -0.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7878   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5403    1.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0403    2.2919    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 
  6 18  1  0  0  0  0 
  2 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  24  25 
M  SBL   3  1  26 
M  SMT   3  OCH3 
M  SVB   3 26   -2.5403    1.4259 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  22  23 
M  SBL   2  1  24 
M  SMT   2  OCH3 
M  SVB   2 24    2.0247   -1.0493 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22    0.7756    -1.358 
S  SKP  8 
ID	FLIC4LNS0001 
KNApSAcK_ID	C00009723 
NAME	Machaerol C;6,8,2'-Trihydroxy-7,3',4'-trimethoxyisoflavan 
CAS_RN	51798-41-5 
FORMULA	C18H20O7 
EXACTMASS	348.120902994 
AVERAGEMASS	348.34720000000004 
SMILES	c(c3O)(OC)c(O)cc(c31)CC(c(c2O)ccc(c2OC)OC)CO1 
M  END