Mol:FLIE2CNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 28  0  0  0  0  0  0  0  0999 V2000 
   -2.2358    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2358    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6795   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1232    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1232    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6795    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5669   -0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0106    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0106    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5669    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5455   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5455   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1403   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7350   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7350   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1403    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5611   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5455    1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3882   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7919   -0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3882   -0.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7919   -0.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5931    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0931    2.1722    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 
  2 22  1  0  0  0  0 
  1 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   -2.5931    1.3062 
S  SKP  8 
ID	FLIE2CNS0001 
KNApSAcK_ID	C00009769 
NAME	2-Hydroxyflemichapparin C;2-Hydroxy-3-methoxy-8,9-methylenedioxycoumestan 
CAS_RN	35930-39-3 
FORMULA	C17H10O7 
EXACTMASS	326.042652674 
AVERAGEMASS	326.2571 
SMILES	COc(c5)c(O)cc(c54)c(o1)c(C(=O)O4)c(c2)c(cc(O3)c(OC3)2)1 
M  END