Mol:FL5FACGS0019

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -3.4305   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4305   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8742   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3179   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3179   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8742    0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7616   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2053   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2053   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7616    0.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7616   -1.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6492    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0822   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4848    0.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4848    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0822    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6492    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9866    0.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8742   -1.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9691    1.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6492   -1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1070   -0.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0595    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7587    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3372    1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9191    1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2200    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6415    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4942    1.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8797    1.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6541    1.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2721    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9866    0.6640    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 
  3 19  1  0  0  0  0 
 20 15  1  0  0  0  0 
  8 21  1  0  0  0  0 
 14 22  1  0  0  0  0 
 23 24  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 23  1  0  0  0  0 
 23 29  1  0  0  0  0 
 28 30  1  0  0  0  0 
 27 31  1  0  0  0  0 
 24 20  1  0  0  0  0 
 26 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 CH2OH 
M  SBV   1 35   -7.7140    3.7124 
S  SKP  8 
ID	FL5FACGS0019 
KNApSAcK_ID	C00005387 
NAME	Spiraeoside 
CAS_RN	20229-56-5 
FORMULA	C21H20O12 
EXACTMASS	464.095476104 
AVERAGEMASS	464.37629999999996 
SMILES	c(c1)c(OC(O4)C(O)C(O)C(O)C4CO)c(O)cc1C(=C3O)Oc(c2)c(C3=O)c(cc(O)2)O 
M  END