Mol:FL3FAKNS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 38 41  0  0  0  0  0  0  0  0999 V2000 
   -3.1839   -1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1839   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8984   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6129   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6128   -1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8984   -2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4694   -2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7550   -1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7550   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4694   -0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0405   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3260   -0.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3884   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3884    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3261    0.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0405    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4694   -2.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0404    0.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.3273   -0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8984   -2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3261    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0988   -0.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8085   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9512    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0404    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3260    1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3260    2.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7549    1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4694    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4694    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1838    1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8983    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8983    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1838    0.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6128    1.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.6128    0.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7549    2.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.3273    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0 
  2  3  1  0 
  3  4  2  0 
  4  5  1  0 
  5  6  2  0 
  6  1  1  0 
  1  7  1  0 
  7  8  1  0 
  8  9  2  0 
  9 10  1  0 
 10  2  1  0 
  9 11  1  0 
 11 12  2  0 
 12 13  1  0 
 13 14  2  0 
 14 15  1  0 
 15 16  2  0 
 16 11  1  0 
  7 17  2  0 
 14 18  1  0 
  4 19  1  0 
  6 20  1  0 
 15 21  1  0 
 13 22  1  0 
 22 23  1  0 
 21 24  1  0 
 18 25  1  0 
 25 26  1  1 
 26 27  1  0 
 25 28  1  0 
 28 29  1  0 
 29 30  2  0 
 29 31  1  0 
 31 32  2  0 
 32 33  1  0 
 33 34  2  0 
 30 34  1  0 
 32 35  1  0 
 33 36  1  0 
 28 37  1  1 
 35 38  1  0 
S  SKP  9 
AUTODRAW	FALSE 
ID	FL3FAKNS0004 
KNApSAcK_ID	C00042925 
NAME	Salcolin B;Tricin 4'-O- (erythro-beta-guaiacylglyceryl) ether;Tricin 4'-O-beta-guaifenesin;Erythro-4'-O- (beta-guaiacylglyceryl) tricin 
CAS_RN	369390-52-3 
FORMULA	C27H26O11 
EXACTMASS	526.147511674 
AVERAGEMASS	526.48874 
SMILES	c(c41)c(O)cc(c(C(C=C(O4)c(c2)cc(c(OC(C(c(c3)cc(OC)c(O)c3)O)CO)c2OC)OC)=O)1)O 
M  END