Mol:FLIE3CNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 28  0  0  0  0  0  0  0  0999 V2000 
   -2.2357    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2357   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6794   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1231   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1231    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6794    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5668   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0105   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0105    0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5668    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1404   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7352   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7352   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1404   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5610   -1.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7920    0.8709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456    0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3883   -1.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7920   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3883   -0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4014    1.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9649    2.3436    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  2  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  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 18  1  1  0  0  0  0 
 12 17  1  0  0  0  0 
  9 19  2  0  0  0  0 
 14 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 15  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27   -1.4014    1.4439 
S  SKP  8 
ID	FLIE3CNS0001 
KNApSAcK_ID	C00009771 
NAME	Sophoracoumestan B;3-Hydroxy-4-methoxy-8,9-methylenedioxycoumestan 
CAS_RN	79295-80-0 
FORMULA	C17H10O7 
EXACTMASS	326.042652674 
AVERAGEMASS	326.2571 
SMILES	COc(c(O)5)c(O4)c(cc5)c(o1)c(C(=O)4)c(c2)c(cc(O3)c(OC3)2)1 
M  END