Mol:FLIAACGS0001

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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

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