Mol:FL1C1CGS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 32 34  0  0  0  0  0  0  0  0999 V2000 
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   -3.6173   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0633   -0.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5093   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.4031   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8517   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3016   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2368   -0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7752   -0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7752    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2368    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3016    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9556   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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   -4.1710    0.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2439    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9431    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5216    0.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1036    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4045    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.6852    0.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0641    1.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9876    0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0520   -0.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7665   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4565    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1710    0.0522    0.0000 O   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  2  0  0  0  0 
  6  1  1  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 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
 17 13  1  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
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 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 17 21  1  0  0  0  0 
 12 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 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  29  30 
M  SBL   1  1  31 
M  SMT   1 OCH3 
M  SBV   1 31   -4.6563    5.1187 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  31  32 
M  SBL   2  1  33 
M  SMT   2 CH2OH 
M  SBV   2 33   -4.5802    5.3075 
S  SKP  8 
ID	FL1C1CGS0004 
KNApSAcK_ID	C00007221 
NAME	Homobutein 4-glucoside 
CAS_RN	146-80-5 
FORMULA	C22H24O10 
EXACTMASS	448.136946988 
AVERAGEMASS	448.41996000000006 
SMILES	Oc(c(C(C=Cc(c3)cc(c(c3)OC(C(O)2)OC(CO)C(C2O)O)OC)=O)1)cc(O)cc1 
M  END