Mol:FLIE1CNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 23 27  0  0  0  0  0  0  0  0999 V2000 
   -2.3353    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3353    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7790   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2227    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7790    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.1101    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6664    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4460   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4460   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0408   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6356   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6356   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0408    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.4460    1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2888   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6925   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2888   -0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6925    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1924    2.1723    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 
 12 17  1  0  0  0  0 
  9 18  2  0  0  0  0 
 14 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 15  1  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  26 
M  SMT   1  OCH3 
M  SVB   1 26   -2.6925    1.3062 
S  SKP  8 
ID	FLIE1CNS0003 
KNApSAcK_ID	C00009766 
NAME	Flemichapparin C;3-Methoxy-8,9-methylenedioxycoumestan 
CAS_RN	3862-34-8 
FORMULA	C17H10O6 
EXACTMASS	310.047738052 
AVERAGEMASS	310.2577 
SMILES	COc(c5)cc(O4)c(c5)c(o1)c(C(=O)4)c(c2)c(cc(O3)c(OC3)2)1 
M  END