Mol:FLIBALNP0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 30  0  0  0  0  0  0  0  0999 V2000 
   -2.3827    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3827    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8264    0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2701    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2701    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8264    1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7138    0.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1575    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1575    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7138    1.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3986    0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3986   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9934   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5882   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5882    0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9934    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7138   -0.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9388    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8264   -0.0883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9934   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5882   -1.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1830   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1830   -0.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9388   -1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3640   -1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3159   -0.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3986   -0.4759    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  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  2  0  0  0  0 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 13 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 14  1  0  0  0  0 
 22 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
 12 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  26  27 
M  SBL   1  1  29 
M  SMT   1 ^OCH3 
M  SBV   1 29   -6.8262    5.0518 
S  SKP  8 
ID	FLIBALNP0003 
KNApSAcK_ID	C00009559 
NAME	Isosophoronol 
CAS_RN	64280-19-9 
FORMULA	C21H20O6 
EXACTMASS	368.125988372 
AVERAGEMASS	368.37989999999996 
SMILES	COc(c34)c(ccc(OC(C=C4)(C)C)3)C(C(=O)1)COc(c2)c1c(cc(O)2)O 
M  END