Mol:FL5FECGS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 34 37  0  0  0  0  0  0  0  0999 V2000 
   -0.5738   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5738   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0175   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5388   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5388   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0175    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0951   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6514   -0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6514   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0951    0.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0951   -1.6403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2075    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7745   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3415    0.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3415    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7745    1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2075    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1299    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0456   -1.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0175   -1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7745    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9083    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1299   -1.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4309    0.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.0040   -0.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3892   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.7960   -0.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2271    0.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8551   -0.0531    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.9081    0.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6696   -0.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0370   -0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.1426    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5094    1.4812    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 
  1 18  1  0  0  0  0 
  8 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 15 22  1  0  0  0  0 
  2 23  1  0  0  0  0 
 24 25  1  1  0  0  0 
 25 26  1  1  0  0  0 
 27 26  1  1  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 24  1  0  0  0  0 
 24 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 27 18  1  0  0  0  0 
 29 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  33  34 
M  SBL   1  1  36 
M  SMT   1  CH2OH 
M  SVB   1 36   -3.1426    0.7072 
S  SKP  8 
ID	FL5FECGS0002 
KNApSAcK_ID	C00005633 
NAME	Quercetagetin 7-glucoside 
CAS_RN	548-75-4 
FORMULA	C21H20O13 
EXACTMASS	480.090390726 
AVERAGEMASS	480.37569999999994 
SMILES	[C@@H]([C@@H]1Oc(c4O)cc(O2)c(c4O)C(C(O)=C2c(c3)cc(c(O)c3)O)=O)(O)[C@@H](O)[C@@H](O)C(O1)CO 
M  END