Mol:FL5FACGA0021

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 54 59  0  0  0  0  0  0  0  0999 V2000 
   -0.7298    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7298    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1735    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3828    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3828    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1735    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9391    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4954    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4954    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9391    1.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9391   -0.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0515    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6184    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1854    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1854    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6184    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0515    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1735   -0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2859    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7522    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8895    0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6781   -0.8182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.0067   -0.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.2198   -1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0067   -1.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.6781   -2.3137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.4651   -1.5682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.4852   -0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.0767   -1.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8693   -2.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5553   -0.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    4.2807   -0.9201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.7593   -0.4157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    3.5811    0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8556    0.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.3770   -0.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    4.0442    0.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9961   -1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4323   -1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.4755   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6184    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7617    1.2196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.2461    0.5390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.5036    0.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.7871    0.8355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3078    1.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9573    1.0134    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -4.4755    0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.0499    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0782    0.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0579    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9763    2.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3621   -2.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8319   -3.0903    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 
 32 31  1  1  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  1  0  0  0 
 36 31  1  1  0  0  0 
 36 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 33 40  1  0  0  0  0 
 35 28  1  0  0  0  0 
 16 41  1  0  0  0  0 
 42 43  1  1  0  0  0 
 43 44  1  1  0  0  0 
 45 44  1  1  0  0  0 
 45 46  1  0  0  0  0 
 46 47  1  0  0  0  0 
 47 42  1  0  0  0  0 
 42 48  1  0  0  0  0 
 43 49  1  0  0  0  0 
 44 50  1  0  0  0  0 
 45 19  1  0  0  0  0 
 47 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 25 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  53  54 
M  SBL   2  1  58 
M  SMT   2  CH2OH 
M  SVB   2 58    2.4808   -2.6145 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  51  52 
M  SBL   1  1  56 
M  SMT   1  CH2OH 
M  SVB   1 56   -3.0579     1.871 
S  SKP  8 
ID	FL5FACGA0021 
KNApSAcK_ID	C00005459 
NAME	Quercetin 3-rhamnosyl-(1->2)-galactoside-7-glucoside 
CAS_RN	128988-57-8 
FORMULA	C33H40O21 
EXACTMASS	772.206208342 
AVERAGEMASS	772.6581 
SMILES	CC(O1)[C@@H](O)[C@H]([C@@H]([C@H]1OC([C@@H]2OC(C(=O)5)=C(c(c6)cc(c(c6)O)O)Oc(c53)cc(O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)cc3O)C(O)[C@H]([C@@H](CO)O2)O)O)O 
M  END