Mol:FL5FALNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
   -2.2249    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2249   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7244   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2240   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2240    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7244    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7235   -0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2231   -0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2231    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7235    0.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2770    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8074    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3377    0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3377    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8074    1.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2770    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7235   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7244   -1.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8676    0.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2529    1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6429   -0.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5089   -1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5821    0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0821    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8676    1.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5821    0.9131    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  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 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 
  7 17  2  0  0  0  0 
  3 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  25  26 
M  SBL   3  1  27 
M  SMT   3  OCH3 
M  SVB   3 27    1.8676    1.3256 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  23  24 
M  SBL   2  1  25 
M  SMT   2  OCH3 
M  SVB   2 25   -2.5821    0.7372 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  21  22 
M  SBL   1  1  23 
M  SMT   1  OCH3 
M  SVB   1 23   -0.0802   -0.6656 
S  SKP  8 
ID	FL5FALNS0001 
KNApSAcK_ID	C00001079 
NAME	Oxyayanin A 
CAS_RN	549-17-7 
FORMULA	C18H16O8 
EXACTMASS	360.08451748799996 
AVERAGEMASS	360.31484 
SMILES	c(c(C(O2)=C(C(c(c(O)3)c2cc(OC)c3)=O)OC)1)(O)cc(OC)c(O)c1 
M  END