Mol:FL63CIGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 36 39  0  0  0  0  0  0  0  0999 V2000 
   -1.1976    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1976   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6796   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1616   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1616    0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6796    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3564   -0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8744   -0.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.8744    0.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    0.3564    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3924    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9147    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4370    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4370    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9147    1.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3924    1.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4370    1.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3924   -0.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6796   -1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6557   -1.3633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.2845   -1.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.7500   -1.6454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2342   -1.6399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6090   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0766   -1.5118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.3158   -1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8631   -1.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4437   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1755    2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5958    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5548    1.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0548    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3030    0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1690   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2828   -0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2372   -0.2934    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  6  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
 17 14  1  0  0  0  0 
  8 18  1  1  0  0  0 
  3 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 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 19  1  0  0  0  0 
 15 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 25 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  35  36 
M  SBL   4  1  38 
M  SMT   4  CH2OH 
M  SVB   4 38   -2.2828   -0.5919 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  33  34 
M  SBL   3  1  36 
M  SMT   3  OCH3 
M  SVB   3 36    2.6013    0.4856 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  31  32 
M  SBL   2  1  34 
M  SMT   2  OCH3 
M  SVB   2 34   -1.5548    1.0115 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32    2.1755    2.1595 
S  SKP  8 
ID	FL63CIGS0001 
KNApSAcK_ID	C00008863 
NAME	Plumerubroside 
CAS_RN	131189-52-1 
FORMULA	C24H30O12 
EXACTMASS	510.173726424 
AVERAGEMASS	510.4878 
SMILES	c(c42)(c(cc(c4)OC)O[C@@H]([C@H]3O)OC([C@H](O)[C@@H]3O)CO)C[C@H](O)[C@H](O2)c(c1)cc(c(c(OC)1)O)OC 
M  END