Mol:FL1DCBNS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 22 23  0  0  0  0  0  0  0  0999 V2000 
   -2.6440    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6440   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0900   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5360   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5360    0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0900    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9823   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4297   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1216   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6717   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2101   -0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7485   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7485    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2101    0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6717    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9823   -1.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0900   -1.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9823    0.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0012    1.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5012    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2867    0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0012    0.3689    0.0000 C   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 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 
  5 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 13 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  21  22 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22    2.2867    0.7814 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  19  20 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20   -3.0012    1.1088 
S  SKP  8 
ID	FL1DCBNS0001 
KNApSAcK_ID	C00007939 
NAME	Calomelanone 
CAS_RN	35241-54-4 
FORMULA	C17H18O5 
EXACTMASS	302.115423686 
AVERAGEMASS	302.32182 
SMILES	COc(c2)ccc(c2)CCC(=O)c(c(O)1)c(O)cc(OC)c1 
M  END