Mol:FLIBALNP0003

<pre>

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

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