Mol:FL5F1CGS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
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   -1.3149   -1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9548   -1.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4035   -2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0351   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3065   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.1919   -2.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.8128    0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1606    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.2392    1.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8107    0.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.1062    1.4840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.5381    1.3217    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.7884    1.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5789    1.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5324    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1739    0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1947    1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0053    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0053   -0.1363    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  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 
  1 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
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 24 32  1  0  0  0  0 
 32 33  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  35 
M  SMT   2  CH2OH 
M  SVB   2 35    3.1537    0.9991 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  33 
M  SMT   1  OCH3 
M  SVB   1 33    0.3196    1.6168 
S  SKP  8 
ID	FL5F1CGS0004 
KNApSAcK_ID	C00005305 
NAME	Geraldol 4'-glucoside 
CAS_RN	24502-05-4 
FORMULA	C22H22O11 
EXACTMASS	462.116211546 
AVERAGEMASS	462.40348000000006 
SMILES	OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(OC)cc(C(O3)=C(O)C(=O)c(c32)ccc(O)c2)c1 
M  END