Mol:FL2FAGGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -3.3750   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3750   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8187   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2623   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2623   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8187    0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7060   -1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1497   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1497   -0.2079    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -1.7060    0.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5936    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0267   -0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5403    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0267    1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5936    0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7060   -1.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1071    1.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9310    0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0267    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8187   -1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1670    0.2247    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.9042   -0.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.4096   -0.0860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9180   -0.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.1808    0.2247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.6755    0.0804    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.9944    0.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7117    0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5922    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2283   -0.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7732   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7519   -1.7485    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  1  0  0  0  0 
  9 10  1  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 
  7 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 20 15  1  0  0  0  0 
  3 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 23 31  1  0  0  0  0 
 31 13  1  0  0  0  0 
 25 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  32  33 
M  SBL   1  1  35 
M  SMT   1  CH2OH 
M  SVB   1 35    3.2166    -0.261 
S  SKP  8 
ID	FL2FAGGS0001 
KNApSAcK_ID	C00008343 
NAME	Plantagoside 
CAS_RN	78708-33-5 
FORMULA	C21H22O12 
EXACTMASS	466.111126168 
AVERAGEMASS	466.39218 
SMILES	c(c(O)4)c(O)c(c(c4)1)C(=O)CC(c(c2)cc(O[C@H](O3)C(O)C(O)[C@@H](O)[C@H]3CO)c(O)c(O)2)O1 
M  END