Mol:FL5FBCGS0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -2.0434    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0434   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4871   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9308   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9308    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4871    0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3745   -0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1818   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1818    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3745    0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3745   -0.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7379    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3049    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8719    0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8719    1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3049    1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7379    1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5995    0.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3562    1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7379   -0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3049    2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5503   -1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1786   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9792   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1786   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5503   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7496   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5200   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7117   -2.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0270   -2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5995   -1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.9235   -0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2090   -1.0299    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 
  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 
  1 18  1  0  0  0  0 
 19 15  1  0  0  0  0 
  8 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 23 22  1  1  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  1  0  0  0 
 27 22  1  1  0  0  0 
 27 28  1  0  0  0  0 
 22 29  1  0  0  0  0 
 23 30  1  0  0  0  0 
 24 31  1  0  0  0  0 
 26 20  1  0  0  0  0 
  3 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  32  33 
M  SBL   1  1  35 
M  SMT   1 OCH3 
M  SBV   1 35   -8.7457    6.3068 
S  SKP  8 
ID	FL5FBCGS0001 
KNApSAcK_ID	C00005500 
NAME	Azaleatin 3-rhamnoside 
CAS_RN	29028-02-2 
FORMULA	C22H22O11 
EXACTMASS	462.116211546 
AVERAGEMASS	462.40348000000006 
SMILES	OC(C1OC(C(=O)2)=C(c(c4)cc(c(O)c4)O)Oc(c3)c2c(OC)cc3O)C(C(O)C(C)O1)O 
M  END