Mol:FL5FACGL0078

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 55 60  0  0  0  0  0  0  0  0999 V2000 
    0.0739    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7007    1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7007    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0739    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5528    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5528    1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3275    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9543    1.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9543    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3275    2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5837    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1947    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8058    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8058    3.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1947    3.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5837    3.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3275    0.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2479    3.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1947    4.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0739    0.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4346    1.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0741    2.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7978    2.6450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -3.2184    2.0577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.4989    2.4614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6741    2.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2535    3.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9730    2.6258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.2561    3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9378    3.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2479    2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.7131    2.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3717    1.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1669   -0.8311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    1.9887   -0.9042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.2763   -0.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.9178    0.3878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.0960    0.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8083   -0.3123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.7796   -0.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1669   -1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5426   -1.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2611    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7318   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1993   -0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3532   -0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1993   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4219   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4219   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0030   -2.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0030   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4219   -3.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1592   -3.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1592   -2.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4219   -4.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  2  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  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
  1 20  1  0  0  0  0 
  8 21  1  0  0  0  0 
  5 22  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 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
 22 26  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 23 31  1  0  0  0  0 
 24 32  1  0  0  0  0 
 25 33  1  0  0  0  0 
 34 35  1  1  0  0  0 
 35 36  1  1  0  0  0 
 37 36  1  1  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 34  1  0  0  0  0 
 21 37  1  0  0  0  0 
 36 40  1  0  0  0  0 
 34 41  1  0  0  0  0 
 35 42  1  0  0  0  0 
 39 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  2  0  0  0  0 
 45 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 52 55  1  0  0  0  0 
 54 49  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  2  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  2  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  2  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  CH2OH 
M  SVB   1 32   -3.2561    3.1161 
S  SKP  8 
ID	FL5FACGL0078 
KNApSAcK_ID	C00011129 
NAME	Quercetin 3-O-beta-(6''-O-E-p-coumaroylglucoside)-7-O-beta-glucoside 
CAS_RN	473919-25-4 
FORMULA	C36H36O19 
EXACTMASS	772.18507897 
AVERAGEMASS	772.6596400000001 
SMILES	C(=O)(OCC([C@@H]6O)O[C@H]([C@H]([C@@H](O)6)O)OC(=C(c(c5)ccc(O)c5O)4)C(c(c(O4)2)c(O)cc(O[C@H](O3)[C@@H](O)[C@H]([C@@H](O)C(CO)3)O)c2)=O)C=Cc(c1)ccc(c1)O 
M  END