Mol:FL5FGCNS0007

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
   -2.8930   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2604   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0407   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4536    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0862   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3059   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2339    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6468    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2794    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4991    0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7406    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6922    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4682    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8891    2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.5338    2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7577    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3369    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4272    1.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1126   -1.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4084   -0.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7075    3.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.3743    2.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.3346    2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3518   -1.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9394   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9185   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.8803   -0.2667    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 
  7 11  2  0  0  0  0 
  9 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 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  8 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  26  27 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28   -1.0494    0.7574 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -2.5983   -0.6877 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24    1.7479    1.7424 
S  SKP  8 
ID	FL5FGCNS0007 
KNApSAcK_ID	C00004792 
NAME	Limocitrol 
CAS_RN	549-10-0 
FORMULA	C18H16O9 
EXACTMASS	376.07943210999997 
AVERAGEMASS	376.31424 
SMILES	O(C(c(c3)cc(OC)c(O)c3)=2)c(c1OC)c(C(C2O)=O)c(c(c1O)OC)O 
M  END