Mol:FLIA1ANI0002

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FLIA1ANI0002.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
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   -3.2908    0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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   -1.6219    1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5095   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
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    0.0853   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6800   -0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6800   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0853    0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6219   -0.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2748   -1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8690   -0.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4632   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0562   -0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6481   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0562   -0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6481    1.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1481    2.1722    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 
  8 11  1  0  0  0  0 
 11 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 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
 18 14  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  24  25 
M  SBL   1  1  26 
M  SMT   1  OCH3 
M  SVB   1 26   -3.6481    1.3062 
S  SKP  8 
ID	FLIA1ANI0002 
KNApSAcK_ID	C00009435 
NAME	Durlettone 
CAS_RN	60270-41-9 
FORMULA	C21H20O4 
EXACTMASS	336.136159128 
AVERAGEMASS	336.38109999999995 
SMILES	c(c3)c(ccc(OCC=C(C)C)3)C(C1=O)=COc(c2)c1ccc2OC 
M  END
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