Mol:FL6FWXNI0001

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FL6FWXNI0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
   -1.6823   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6823   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1260   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5697   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5697   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1260   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0134   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5429   -0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5429   -0.3540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.0134   -0.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0990   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6659   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2329   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2329    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6659    0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0990    0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1260    0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6821    0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6821    1.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1313    1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2329    1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5625   -1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8480   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0396    0.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5396    1.1308    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  2  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 
  9 11  1  6  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 
  6 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 21 19  1  0  0  0  0 
  3 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  24  25 
M  SBL   2  1  26 
M  SMT   2  OCH3 
M  SVB   2 26   -2.0396    0.2648 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  22  23 
M  SBL   1  1  24 
M  SMT   1  OCH3 
M  SVB   1 24   -1.5625    -1.478 
S  SKP  8 
ID	FL6FWXNI0001 
KNApSAcK_ID	C00008792 
NAME	Tephrowatsin B 
CAS_RN	97640-80-7 
FORMULA	C22H24O3 
EXACTMASS	336.172544634 
AVERAGEMASS	336.42416000000003 
SMILES	C(C)(C)=CCc(c12)c(cc(OC)c(C=C[C@@H](c(c3)cccc3)O2)1)OC 
M  END
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