Mol:FLIDBBNP0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 31  0  0  0  0  0  0  0  0999 V2000 
   -1.6740    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6740    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1177   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5614    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5614    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1177    1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0051   -0.0974    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.5512    0.2238    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.5512    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0051    1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1073   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1073   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7021   -1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2969   -0.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2969   -0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7021    0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0008   -0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2303    1.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7866    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7866    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2303   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7866    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2483    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5541   -0.2579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8396   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1629   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0290   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  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 
  8 11  1  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 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 12 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21  2  1  0  0  0  0 
 19 22  1  0  0  0  0 
 19 23  1  0  0  0  0 
  3 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 14 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  26  27 
M  SBL   2  1  30 
M  SMT   2  OCH3 
M  SVB   2 30    2.5339   -0.9903 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  28 
M  SMT   1  OCH3 
M  SVB   1 28   -1.5541   -0.2579 
S  SKP  8 
ID	FLIDBBNP0002 
KNApSAcK_ID	C00009660 
NAME	Edulane 
CAS_RN	37706-59-5 
FORMULA	C22H24O5 
EXACTMASS	368.162373878 
AVERAGEMASS	368.42296000000005 
SMILES	c(c5)c(C41)c(cc5OC)OC1c(c2OC)c(OC4)cc(O3)c2CCC3(C)C 
M  END