Mol:FLIFWXNP0003

<pre>

Copyright: ARM project http://www.metabolome.jp/
 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.8748    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -1.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311    0.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    1.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185   -1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -1.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -1.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961   -1.0822    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  2  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  1  0  0  0  0
  1  2  1  0  0  0  0
  6 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  1  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
  3 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  29  30
M  SBL   2  1  33
M  SMT   2  OCH3
M  SVB   2 33    2.3331   -1.2885
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  27  28
M  SBL   1  1  31
M  SMT   1  OCH3
M  SVB   1 31    1.0839   -1.5972
S  SKP  8
ID	FLIFWXNP0003
KNApSAcK_ID	C00009605
NAME	Dehydrotoxicarol;7a,13a-Didehydrotoxicarol
CAS_RN	59086-93-0
FORMULA	C23H20O7
EXACTMASS	408.120902994
AVERAGEMASS	408.40070000000003
SMILES	c(O2)(c1C(C5=O)=C(Oc(c45)c(c3cc4O)C=CC(O3)(C)C)C2)cc(OC)c(c1)OC
M  END

</pre>