Mol:FLIAACGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 35  0  0  0  0  0  0  0  0999 V2000 
   -1.2808    0.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7245    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1682    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3879    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3879   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9647   -0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5414   -0.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5414    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9647    0.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7243   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1682   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9647   -1.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1178   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1178   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6691   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2205   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2205   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6691   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3847    0.6426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.0384    0.1856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.5398    0.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0202    0.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.4083    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9176    0.5515    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.7717    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3652   -0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2541   -0.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1786   -1.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7718   -1.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7718   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1171    1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0725    1.7237    0.0000 O   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  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  4  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  5  1  0  0  0  0 
  6 12  2  0  0  0  0 
  7 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 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  1  1  0  0  0 
 20 21  1  1  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  1  0  0  0  0 
 19 25  1  0  0  0  0 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22  1  1  0  0  0  0 
 11 28  1  0  0  0  0 
 16 29  1  0  0  0  0 
 17 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  31  32 
M  SBL   1  1  34 
M  SMT   1  CH2OH 
M  SVB   1 34   -3.1171    1.4283 
S  SKP  8 
ID	FLIAACGS0001 
KNApSAcK_ID	C00010119 
NAME	Orobol 7-O-glucoside;Oroboside 
CAS_RN	20486-33-3 
FORMULA	C21H20O11 
EXACTMASS	448.100561482 
AVERAGEMASS	448.3769 
SMILES	c(c4)(cc(c(O)c4)O)C(C(=O)1)=COc(c2)c1c(cc(O[C@H](O3)[C@@H](O)[C@@H](O)[C@@H](O)C3CO)2)O 
M  END