Mol:FLIA2AGS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -0.9031    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3468    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2093    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2093    0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3628    0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3628    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861    1.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9029    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3468   -0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7861   -0.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9391   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9391   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4905   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0418   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0418   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4905    0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -3.0963    0.7766    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.0084    0.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    3.9078   -1.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7738   -1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -4.3516    1.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173    0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6173   -0.6245    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  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 
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 19 25  1  0  0  0  0 
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 10 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  30  31 
M  SBL   3  1  33 
M  SMT   3  CH2OH 
M  SVB   3 33   -3.3658    1.5037 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  35 
M  SMT   2  OCH3 
M  SVB   2 35   -1.6173    0.2004 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  31 
M  SMT   1  OCH3 
M  SVB   1 31    3.2359   -1.0912 
S  SKP  8 
ID	FLIA2AGS0004 
KNApSAcK_ID	C00010093 
NAME	Afrormosin 7-O-glucoside;Wistin 
CAS_RN	19046-26-5 
FORMULA	C23H24O10 
EXACTMASS	460.136946988 
AVERAGEMASS	460.43066 
SMILES	O[C@@H]([C@H]1O)[C@H](Oc(c2)c(cc(C3=O)c2OC=C3c(c4)ccc(c4)OC)OC)OC(CO)[C@@H]1O 
M  END