Mol:FLIF1LNP0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 30 35  0  0  0  0  0  0  0  0999 V2000 
   -1.3306    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3306    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8649   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3991    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3991    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8649    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0667   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5325    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5325    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0667    0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9982   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4640    0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4640    0.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9982    0.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9982   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4640   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9298   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9298   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5758   -1.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1107   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3295   -1.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5325    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5325   -0.6351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0667   -0.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8649    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3306    1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7964    1.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7964    0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3295    1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2915    1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  4  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  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  1  0  0  0  0 
 14  9  1  0  0  0  0 
 11 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 12  1  0  0  0  0 
 16 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  9 22  1  1  0  0  0 
  8 23  1  1  0  0  0 
  7 24  2  0  0  0  0 
  6 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28  1  1  0  0  0  0 
 27 29  1  1  0  0  0 
 27 30  1  6  0  0  0 
S  SKP  8 
ID	FLIF1LNP0002 
KNApSAcK_ID	C00002550 
NAME	Millettone 
CAS_RN	50376-38-0 
FORMULA	C22H18O6 
EXACTMASS	378.110338308 
AVERAGEMASS	378.37472 
SMILES	C(c64)(C3(COc4cc(O5)c(c6)OC5)[H])(C(=O)c(c2)c(O3)c(C=1)c(c2)OC(C1)(C)C)[H] 
M  END