Mol:FL2F19NC0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 37  0  0  0  0  0  0  0  0999 V2000 
   -0.4107   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4107   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1456   -1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7019   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7019   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1456   -0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2580   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8250   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3919   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3919    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8250    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2580    0.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1456   -2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7019    0.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9670   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5233   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5233   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9670   -1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1006    0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7394    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0007   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8393    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3167    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8730    1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3919    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5319    0.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5865    1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0101    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4838    2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0128    1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0128    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4511    1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3415    0.8263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  2  1  0  0  0  0 
  5  7  1  6  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  3 13  2  0  0  0  0 
  5 14  1  1  0  0  0 
  2 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18  1  1  0  0  0  0 
 15 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 16  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 20  1  0  0  0  0 
 20 25  1  1  0  0  0 
 19 26  1  1  0  0  0 
 22 27  1  1  0  0  0 
 23 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 30 32  1  0  0  0  0 
 22 33  1  0  0  0  0 
S  SKP  8 
ID	FL2F19NC0001 
KNApSAcK_ID	C00008373 
NAME	Purpurin 
CAS_RN	75775-33-6 
FORMULA	C23H22O6 
EXACTMASS	394.141638436 
AVERAGEMASS	394.41718000000003 
SMILES	c(c5)ccc(c5)C(O4)(CC(=O)c(c41)ccc(O3)c1C(C32[H])([H])C(OC(C)=O)([H])C(O2)(C)C)[H] 
M  END