Mol:FL1CALNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 28  0  0  0  0  0  0  0  0999 V2000 
   -2.6887    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6887   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1324   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5761   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5761    0.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1324    0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0198   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4635   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0926   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6487   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2097   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7707   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7707    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2097    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6487    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0198   -1.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1324   -1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6367    0.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6367    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7756   -0.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4901   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0200    0.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3056    0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4901    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9288    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0460    0.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5461    1.8357    0.0000 C   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  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 
  3 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 11 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  27 
M  SMT   5  OCH3 
M  SVB   5 27    -3.046    0.9697 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  25 
M  SMT   4  OCH3 
M  SVB   4 25    1.4901    1.2547 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  23 
M  SMT   3  OCH3 
M  SVB   3 23     -1.02     0.672 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  21 
M  SMT   2  OCH3 
M  SVB   2 21    0.7756   -0.7772 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  19 
M  SMT   1  OCH3 
M  SVB   1 19    2.3315    0.6802 
S  SKP  8 
ID	FL1CALNS0003 
KNApSAcK_ID	C00006987 
NAME	Rubone 
CAS_RN	73694-15-2 
FORMULA	C20H22O7 
EXACTMASS	374.136553058 
AVERAGEMASS	374.38448000000005 
SMILES	COc(c1)c(C(C=Cc(c2)c(cc(OC)c2OC)OC)=O)c(cc1OC)O 
M  END