Mol:FL5FFGNS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 27 29  0  0  0  0  0  0  0  0999 V2000 
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   -1.7639   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2076   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -0.6513   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.4611    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.5950    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5950    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0281    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4611    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.7710   -1.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
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    2.8763    0.7145    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 
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  6  1  2  0  0  0  0 
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M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  26  27 
M  SBL   3  1  28 
M  SMT   3  OCH3 
M  SVB   3 28    2.1618     1.127 
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   -1.4859    0.7182 
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    0.1038   -1.0246 
S  SKP  8 
ID	FL5FFGNS0003 
KNApSAcK_ID	C00004843 
NAME	Hibiscetin 3,8,4'-trimethyl ether 
CAS_RN	99816-54-3 
FORMULA	C18H16O9 
EXACTMASS	376.07943210999997 
AVERAGEMASS	376.31424 
SMILES	c(OC)(c(O)1)c(O)cc(C(O2)=C(C(c(c(O)3)c2c(c(O)c3)OC)=O)OC)c1 
M  END