Mol:FL5FFCNS0003

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FL5FFCNS0003.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.0624   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0624   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9498   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1628   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3935   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8528    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5061    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2859    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4197    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4197    0.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9197    1.3088    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 
  8 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  23  24 
M  SBL   1  1  25 
M  SMT   1  OCH3 
M  SVB   1 25   -2.4197    0.4428 
S  SKP  8 
ID	FL5FFCNS0003 
KNApSAcK_ID	C00004723 
NAME	Ranupetin 
CAS_RN	18799-01-4 
FORMULA	C16H12O8 
EXACTMASS	332.05321735999996 
AVERAGEMASS	332.26168 
SMILES	COc(c3)c(O)c(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c2 
M  END
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