Mol:FLIC3LNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 25  0  0  0  0  0  0  0  0999 V2000 
   -0.5368    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9052    1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6337    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0062    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3746    1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1031    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2776    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9176    0.2905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.2860    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0145    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1889   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7950   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0853   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7695   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1634   -0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8731   -0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8082    2.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4714    2.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6917   -2.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2495   -0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5982   -1.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1921   -2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6147   -3.3490    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 
  6 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 12 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 
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   -0.9983 
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   -0.1163   -0.7226 
S  SKP  8 
ID	FLIC3LNS0001 
KNApSAcK_ID	C00009720 
NAME	8-Demethylduartin;7,8,3'-Trihydroxy-2',4'-dimethoxyisoflavan 
CAS_RN	50439-57-1 
FORMULA	C17H18O6 
EXACTMASS	318.110338308 
AVERAGEMASS	318.32122 
SMILES	COc(c3)c(O)c(OC)c(c3)C(C2)Cc(c1)c(O2)c(O)c(O)c1 
M  END