Mol:FL7ABCGL0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -3.0631   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0631   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5068   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9505   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9505   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5068    0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3942   -1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8379   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8379   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3942    0.2464    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -0.2818    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2852   -0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8522    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8522    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2852    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2818    0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2852    1.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0448   -1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6192    0.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4190    1.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2218   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8203   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5923   -1.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3689   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7705   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9984   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4295   -0.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5782   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3497   -1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9432   -1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2287   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9047   -1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6192   -1.8828    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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  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 
 15 17  1  0  0  0  0 
 18  8  1  0  0  0  0 
  1 19  1  0  0  0  0 
 14 20  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 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
 22 18  1  0  0  0  0 
  3 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
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  SBV   1 33   -7.6204    4.8590 
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  SBV   2 35   -6.6482    5.0526 
S  SKP  8 
ID	FL7ABCGL0001 
KNApSAcK_ID	C00006678 
NAME	5-Methylcyanidin 3-glucoside 
CAS_RN	64164-89-2 
FORMULA	C22H23O11 
EXACTMASS	463.124036578 
AVERAGEMASS	463.41142 
SMILES	c(c4O)c(c(c(c4)OC)1)[o+1]c(c(c3)ccc(c3O)O)c(OC(C(O)2)OC(CO)C(C2O)O)c1 
M  END