Mol:FLIFWYNP0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 35  0  0  0  0  0  0  0  0999 V2000 
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   -1.8963   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3400   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.3289    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.8850   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8850   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4798   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0746   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0746   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.8850    0.7332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
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    1.4862    0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3400    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8963    1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4526    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4526    0.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0260    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4526    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3400   -1.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8738    1.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0746   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.0746   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0624   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7769   -2.1655    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  5  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 17  1  0  0  0  0 
  7 18  2  0  0  0  0 
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  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 
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 22 25  1  0  0  0  0 
  3 26  1  0  0  0  0 
 17 27  1  0  0  0  0 
 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  30  31 
M  SBL   2  1  34 
M  SMT   2  OCH3 
M  SVB   2 34    1.0624    -1.753 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  28  29 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32    2.3116   -1.4444 
S  SKP  8 
ID	FLIFWYNP0001 
KNApSAcK_ID	C00009986 
NAME	6-Hydroxy-6a,12a-dehydro-alpha-toxicarol 
CAS_RN	82799-75-5 
FORMULA	C23H20O8 
EXACTMASS	424.11581761599996 
AVERAGEMASS	424.4001 
SMILES	c(c5)(OC)c(cc(c54)OC(O)C(=C43)Oc(c2C(=O)3)c(c1cc(O)2)C=CC(O1)(C)C)OC 
M  END