Mol:FLID1CGS0005

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 37  0  0  0  0  0  0  0  0999 V2000 
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    0.4566    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4566    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0333   -0.1251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.6101    0.2079    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.6101    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0333    1.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.0995   -0.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0372   -0.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1864   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1864   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7378   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2891   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2891   -0.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -2.8902    0.7350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
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    5.2891   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2989   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0134   -1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4639    1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8763    2.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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  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  1  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  1  0  0  0  0 
  7 13  1  0  0  0  0 
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 22 21  1  1  0  0  0 
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 19 25  1  0  0  0  0 
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 32 33  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  32  33 
M  SBL   3  1  36 
M  SMT   3  CH2OH 
M  SVB   3 36   -3.0958    1.6515 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  30  31 
M  SBL   2  1  34 
M  SMT   2  OCH3 
M  SVB   2 34    2.2989    -1.239 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32    3.4832   -0.9678 
S  SKP  8 
ID	FLID1CGS0005 
KNApSAcK_ID	C00010189 
NAME	Methylnissolin 3-O-glucoside 
CAS_RN	94367-42-7 
FORMULA	C23H26O10 
EXACTMASS	462.152597052 
AVERAGEMASS	462.44654 
SMILES	COc(c51)c(ccc(C(C4)C(O5)c(c3)c(O4)cc(c3)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O)1)OC 
M  END