Mol:FL5FCCGS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -2.1428    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1428   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5865   -0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0302   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0302    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5865    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4739   -0.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0824   -0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0824    0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4739    0.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4739   -0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6385    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2055    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7725    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7725    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2055    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6385    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5865   -0.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2568    2.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6385   -0.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2055    2.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4509   -1.6596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.0791   -2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8798   -1.3248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.0791   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4509   -0.2603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.6502   -0.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.4205   -0.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6123   -2.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9276   -2.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5000   -1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5000    1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9999    2.1153    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 
  3 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 
  1 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  SVB   1 35      -2.5    1.2492 
S  SKP  8 
ID	FL5FCCGS0003 
KNApSAcK_ID	C00005507 
NAME	Rhamnetin 3-rhamnoside 
CAS_RN	20188-83-4 
FORMULA	C22H22O11 
EXACTMASS	462.116211546 
AVERAGEMASS	462.40348000000006 
SMILES	O[C@H]([C@H]1OC(C(=O)3)=C(c(c4)cc(c(O)c4)O)Oc(c32)cc(cc2O)OC)[C@@H]([C@H](O)C(C)O1)O 
M  END