Mol:FL5FDBNM0002

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Copyright: ARM project http://www.metabolome.jp/
 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.3202    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3202   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0281    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8763   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -0.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    1.0418    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
  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
  3 18  1  0  0  0  0
  6 19  1  0  0  0  0
  2 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  25  26
M  SBL   3  1  27
M  SMT   3  OCH3
M  SVB   3 27    2.1618    1.4543
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  23  24
M  SBL   2  1  25
M  SMT   2  OCH3
M  SVB   2 25   -2.6775      0.77
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  21  22
M  SBL   1  1  23
M  SMT   1  OCH3
M  SVB   1 23    0.1038   -0.6973
S  SKP  8
ID	FL5FDBNM0002
KNApSAcK_ID	C00004894
NAME	Kalmiatin
CAS_RN	92830-14-3
FORMULA	C20H20O6
EXACTMASS	356.125988372
AVERAGEMASS	356.3692
SMILES	COc(c3C)c(c(O1)c(c3O)C(C(=C(c(c2)ccc(OC)c2)1)OC)=O)C
M  END

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