Mol:FL3FECNS0009

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FL3FECNS0009.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 24 26  0  0  0  0  0  0  0  0999 V2000 
   -2.7565   -1.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2303   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2863   -0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8685   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3946   -0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3387   -1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9245    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5066    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0328    0.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9768   -0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5141    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6148    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6718    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.2652    1.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.8015    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.7444    0.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.1511    0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7005   -2.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7603   -0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.3751    1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -6.3789    0.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -7.3671    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0112   -1.9172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9394   -1.0952    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 
  1 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
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   -2.5983   -0.6877 
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    1.7479    1.7424 
S  SKP  8 
ID	FL3FECNS0009 
KNApSAcK_ID	C00003890 
NAME	Jaceosidin 
CAS_RN	18085-97-7 
FORMULA	C17H14O7 
EXACTMASS	330.073952802 
AVERAGEMASS	330.28886 
SMILES	COc(c(O)3)cc(cc3)C(=C2)Oc(c1)c(C(=O)2)c(O)c(OC)c(O)1 
M  END
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