Mol:FL1C1LNP0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
    1.4644    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4644   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0207   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5771   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5771    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0207    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2075   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7638   -0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3486   -0.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9096   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3486   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9096    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4622    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0148    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0148   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4622   -0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4622   -1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5675    0.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1201    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1201   -0.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5675   -0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3069    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8476    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5843   -0.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2988   -1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4431    0.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4431    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2988    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7354    2.1488    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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2  8  1  0  0  0  0 
 10 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 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 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 15  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  6 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  28  29 
M  SBL   3  1  30 
M  SMT   3  OCH3 
M  SVB   3 30    2.2988    1.2492 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  26  27 
M  SBL   2  1  28 
M  SMT   2  OCH3 
M  SVB   2 28    3.1331     0.676 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1  OCH3 
M  SVB   1 26    1.5843   -0.7691 
S  SKP  8 
ID	FL1C1LNP0002 
KNApSAcK_ID	C00007109 
NAME	Glabrachalcone 
CAS_RN	87457-88-3 
FORMULA	C23H24O6 
EXACTMASS	396.1572885 
AVERAGEMASS	396.43306 
SMILES	C(C(c(c(O)3)ccc(c32)OC(C=C2)(C)C)=O)=Cc(c(OC)1)cc(OC)c(OC)c1 
M  END