Mol:FL3FCCCS0002

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 33 36  0  0  0  0  0  0  0  0999 V2000 
   -2.0912   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0912   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5349   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9786   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9786   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5349   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4223   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1340   -1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1340   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4223   -0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4223   -2.4211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2895    2.0489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.8951    1.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6381    0.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6313    0.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.1679    0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4730    1.3332    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.9930    2.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4653    2.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2736    0.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5349   -2.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6901   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2763   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8626   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8626    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2763    0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6901    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4484    0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4484   -0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0378    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3234    1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4484   -0.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9484    0.5280    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 
 12 13  1  1  0  0  0 
 13 14  1  1  0  0  0 
 15 14  1  1  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 12  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  1  0  0  0  0 
 14 20  1  0  0  0  0 
  6 15  1  0  0  0  0 
  3 21  1  0  0  0  0 
  9 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 25 28  1  0  0  0  0 
 24 29  1  0  0  0  0 
 17 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
  1 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  30  31 
M  SBL   2  1  33 
M  SMT   2  CH2OH 
M  SVB   2 33   -1.0378    1.5845 
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   -2.4484    -0.338 
S  SKP  8 
ID	FL3FCCCS0002 
KNApSAcK_ID	C00006122 
NAME	Isoswertiajaponin;2-(3,4-Dihydroxyphenyl)-8-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one 
CAS_RN	6980-41-2 
FORMULA	C22H22O11 
EXACTMASS	462.116211546 
AVERAGEMASS	462.40348000000006 
SMILES	O[C@@H]([C@H]1O)[C@H](O)[C@H](c(c42)c(cc(O)c(C(=O)C=C(O4)c(c3)ccc(c3O)O)2)OC)OC1CO 
M  END