Mol:FLICALNP0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 29  0  0  0  0  0  0  0  0999 V2000 
   -1.4424    0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4424    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8861   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3298    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3298    0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8861    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2265   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7828    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7828    0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2265    0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3389   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3389   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9337   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5285   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5285   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9337    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1233   -1.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9985    0.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5550    0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5550    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9987   -0.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1233    0.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5550    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7447   -1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3225   -0.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6081   -0.8801    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  1  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 
  1  2  1  0  0  0  0 
 14 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21  2  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  28 
M  SMT   1 OCH3 
M  SBV   1 28   -5.8141    4.1672 
S  SKP  8 
ID	FLICALNP0001 
KNApSAcK_ID	C00009731 
NAME	Neorauflavane 
CAS_RN	53734-74-0 
FORMULA	C21H22O5 
EXACTMASS	354.146723814 
AVERAGEMASS	354.39638 
SMILES	c(c1)(C(C4)Cc(c(O4)2)c(c(C=3)c(OC(C3)(C)C)c2)OC)c(O)cc(O)c1 
M  END