Mol:FLIECCNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 26  0  0  0  0  0  0  0  0999 V2000 
   -1.5692    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5692    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0688    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5684    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5684    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0688    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0679    0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4325    0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4325    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0679    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0522   -0.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6269   -0.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8620   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9666   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5413   -0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7764   -0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4367    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9708   -1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3507   -0.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0688   -0.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8181    1.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5257    1.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3507    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  1  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 
  7 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 13  1  0  0  0  0 
 15 18  1  0  0  0  0 
 16 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
  9 21  2  0  0  0  0 
  1 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  25 
M  SMT   1 ^OCH3 
M  SBV   1 25   -7.0800    6.0613 
S  SKP  8 
ID	FLIECCNS0001 
KNApSAcK_ID	C00002585 
NAME	Wedelolactone;1,8,9-Trihydroxy-3-methoxycoumestan;5,11,12-Trihydroxy-7-methoxycoumestan 
CAS_RN	524-12-9 
FORMULA	C16H10O7 
EXACTMASS	314.042652674 
AVERAGEMASS	314.2464 
SMILES	COc(c4)cc(O3)c(c(O)4)c(o1)c(C(=O)3)c(c2)c(cc(O)c(O)2)1 
M  END