Mol:FL5FAAGA0012

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 43 47  0  0  0  0  0  0  0  0999 V2000 
   -4.6681   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.6681   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9671   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2661   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2661   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9671    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5649   -1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8639   -1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8639   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5649    0.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5649   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1633    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4488   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2657    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2657    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4488    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1633    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9671   -2.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -5.3689    0.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9800    1.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0212   -1.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3906   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0978   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8417   -1.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7866   -1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2753   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3358   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3025   -1.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8285   -0.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2767   -0.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3717    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8831    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8226    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7677    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2562    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3168    1.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5276    1.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8287    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.7769    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6255   -1.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5258   -2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4685    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.3689    0.7742    0.0000 O   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 
  7 11  2  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 24 25  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 23 21  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  1  0  0  0 
 33 34  1  1  0  0  0 
 35 34  1  1  0  0  0 
 35 36  1  0  0  0  0 
 36 31  1  0  0  0  0 
 31 37  1  0  0  0  0 
 36 38  1  0  0  0  0 
 35 39  1  0  0  0  0 
 32 20  1  0  0  0  0 
 40 41  1  0  0  0  0 
 25 40  1  0  0  0  0 
 42 43  1  0  0  0  0 
 34 42  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  40  41 
M  SBL   1  1  45 
M  SMT   1 CH2OH 
M  SBV   1  45   -0.8388   -0.1151 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  42  43 
M  SBL   2  1  47 
M  SMT   2 CH2OH 
M  SBV   2  47   -0.7008   -0.0478 
S  SKP  5 
ID	FL5FAAGA0012 
FORMULA	C27H30O16 
EXACTMASS	610.153384912 
AVERAGEMASS	610.5175 
SMILES	c(c1)(O3)c(C(C(=C(c(c4)ccc(OC(O5)C(O)C(O)C(O)C5CO)c4)3)OC(C(O)2)OC(C(C(O)2)O)CO)=O)c(O)cc(O)1 
M  END