Mol:FL1CCANP0001

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FL1CCANP0001.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 26 28  0  0  0  0  0  0  0  0999 V2000 
    1.0844    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0844   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6407   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1970   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1970    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6407    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1725   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3838   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7286   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2896   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7286   -1.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2896    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8422    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3949    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3949   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8422   -0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8422   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7533    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7520    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7520    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2896    1.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8271    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0911    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4062    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7533    0.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2558    1.5224    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 
  7  8  2  0  0  0  0 
  7  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  9 11  2  0  0  0  0 
  2  8  1  0  0  0  0 
 10 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 18  5  1  0  0  0  0 
 12 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 13  1  0  0  0  0 
 20 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 14 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  25  26 
M  SBL   1  1  27 
M  SMT   1  OCH3 
M  SVB   1 27   -2.7533    0.6578 
S  SKP  8 
ID	FL1CCANP0001 
KNApSAcK_ID	C00007098 
NAME	Citrunobin 
CAS_RN	126026-23-1 
FORMULA	C21H20O5 
EXACTMASS	352.13107375 
AVERAGEMASS	352.3805 
SMILES	COc(c2)c(C=1)c(c(C(=O)C=Cc(c3)ccc(O)c3)c(O)2)OC(C1)(C)C 
M  END
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