Mol:FLIAECGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 35 39  0  0  0  0  0  0  0  0999 V2000 
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   -2.5153    1.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.3825    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8058    0.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8058    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3825    1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0716    0.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5153    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3825   -0.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2294    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.3219   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8733   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8733    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3219    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3438   -0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5153   -0.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0307   -0.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.4019   -0.9346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    3.5507   -0.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.0774   -0.3463    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.6098   -0.5931    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.8460    0.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6548   -0.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0596   -0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6822    1.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0596    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6822    0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9362   -1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6507   -1.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4246    0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2906    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  3  1  0  0  0  0 
  1  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  4  1  0  0  0  0 
  5 11  2  0  0  0  0 
  6 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 
 18 15  1  0  0  0  0 
 10 19  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  1  0  0  0  0 
 18 20  1  0  0  0  0 
 25 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
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  1 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31  9  1  0  0  0  0 
 22 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 16 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  32  33 
M  SBL   2  1  36 
M  SMT   2  CH2OH 
M  SVB   2 36    2.9362   -1.1348 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  34  35 
M  SBL   1  1  38 
M  SMT   1  OCH3 
M  SVB   1 38    1.4246    0.5339 
S  SKP  8 
ID	FLIAECGS0001 
KNApSAcK_ID	C00010128 
NAME	Iriflogenin 4'-O-glucoside;Irifloside 
CAS_RN	52591-09-0 
FORMULA	C23H22O12 
EXACTMASS	490.111126168 
AVERAGEMASS	490.41358 
SMILES	O(c12)COc1c(c(C3=O)c(OC=C3c(c5)cc(OC)c(c5)O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c2)O 
M  END