Mol:FL3FECNS0004

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FL3FECNS0004.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.8838   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2149    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0315    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5983    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8838   -1.1394    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
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  7 11  2  0  0  0  0
  9 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 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
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  SBV   1 24   -5.0485    2.5967
S  SKP  8
ID	FL3FECNS0004
KNApSAcK_ID	C00003885
NAME	Nepetin
CAS_RN	520-11-6
FORMULA	C16H12O7
EXACTMASS	316.058302738
AVERAGEMASS	316.26228000000003
SMILES	COc(c(O)3)c(O)c(C(=O)2)c(c3)OC(=C2)c(c1)cc(O)c(O)c1
M  END

</pre>

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