Mol:FL3FFGNS0006

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 29 31  0  0  0  0  0  0  0  0999 V2000 
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   -1.8633    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1944   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1944   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507    0.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7507   -1.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    0.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286   -0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.4956    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9286    1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3617    0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3616    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2277    1.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2998   -1.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5853   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7769    0.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2769    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    3.2276   -0.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    1.2120    1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6534    2.6052    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 
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 16 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  STY  1   6 SUP 
M  SLB  1   6   6 
M  SAL   6  2  28  29 
M  SBL   6  1  30 
M  SMT   6  OCH3 
M  SVB   6 30     1.212    1.7079 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  26  27 
M  SBL   5  1  28 
M  SMT   5  OCH3 
M  SVB   5 28   -1.5853    0.7229 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  24  25 
M  SBL   4  1  26 
M  SMT   4  OCH3 
M  SVB   4 26    1.7052   -0.0565 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  22  23 
M  SBL   3  1  24 
M  SMT   3  OCH3 
M  SVB   3 24   -2.7769    0.4474 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  20  21 
M  SBL   2  1  22 
M  SMT   2  OCH3 
M  SVB   2 22   -2.2998   -1.2954 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  18  19 
M  SBL   1  1  20 
M  SMT   1  OCH3 
M  SVB   1 20    2.0624    1.1317 
S  SKP  8 
ID	FL3FFGNS0006 
KNApSAcK_ID	C00003962 
NAME	Bannamurpanisin 
CAS_RN	80324-51-2 
FORMULA	C21H22O8 
EXACTMASS	402.13146768 
AVERAGEMASS	402.39458 
SMILES	c(c31)(C(=O)C=C(O3)c(c2)cc(OC)c(OC)c2OC)c(cc(c1OC)OC)OC 
M  END