Mol:FL1CA9NP0004

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FL1CA9NP0004.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 25 27  0  0  0  0  0  0  0  0999 V2000 
    1.9999    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9999   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5562   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1125   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1125    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5562    0.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7430   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2993   -0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1869   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3741   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1869   -1.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3741    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9267    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4794    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4794   -0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9267   -0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9267   -0.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0319    0.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0319   -0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5832   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5832    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0026    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1125    0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1997    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9142    0.5153    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 
 17 16  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 18 21  1  0  0  0  0 
 21 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 12 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  SBV   1 26   -5.0122    4.3432 
S  SKP  8 
ID	FL1CA9NP0004 
KNApSAcK_ID	C00007084 
NAME	Pongachalcone I 
CAS_RN	41724-53-2,51703-76-5 
FORMULA	C21H20O4 
EXACTMASS	336.136159128 
AVERAGEMASS	336.38109999999995 
SMILES	COc(c2C(=O)C=Cc(c3)cccc3)cc(c(c2O)1)OC(C=C1)(C)C 
M  END
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