Mol:FL5F39NS0001

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FL5F39NS0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 21 23  0  0  0  0  0  0  0  0999 V2000 
   -1.6796    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6796   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1233   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5670   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5670    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1233    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5456    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107    0.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0107   -1.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1017    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2357    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2357    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6687    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1017    1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1017   -0.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2357    0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8452    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4086    1.8746    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 
  1 19  1  0  0  0  0 
  6 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  20  21 
M  SBL   1  1  22 
M  SMT   1  OCH3 
M  SVB   1 22   -0.8452    0.9749 
S  SKP  8 
ID	FL5F39NS0001 
KNApSAcK_ID	C00004539 
NAME	Zuccagin 
CAS_RN	94393-12-1 
FORMULA	C16H12O5 
EXACTMASS	284.068473494 
AVERAGEMASS	284.26348 
SMILES	COc(c(O)3)c(O1)c(cc3)C(=O)C(O)=C(c(c2)cccc2)1 
M  END
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