Mol:FL1CAAGS0004

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 31 33  0  0  0  0  0  0  0  0999 V2000 
   -1.5943    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5943    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0403    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4863    0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4863    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0403    1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0674    0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6199    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1713    0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7214    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2598    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7982    0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7982    1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2598    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7214    1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0674   -0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3234    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0403   -0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1480    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0674    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9362   -0.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.5900   -1.1534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0914   -0.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5717   -0.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.9599   -0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4692   -0.7875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.3232   -0.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9169   -1.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8057   -1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6583    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6153    0.3126    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 
  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 11  2  0  0  0  0 
 11 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 10  1  0  0  0  0 
  7 16  2  0  0  0  0 
 17 13  1  0  0  0  0 
  3 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  5 20  1  0  0  0  0 
 21 22  1  1  0  0  0 
 22 23  1  1  0  0  0 
 24 23  1  1  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
 23 29  1  0  0  0  0 
 24 18  1  0  0  0  0 
 26 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  30  31 
M  SBL   1  1  32 
M  SMT   1  CH2OH 
M  SVB   1 32   -2.6583    0.0226 
S  SKP  8 
ID	FL1CAAGS0004 
KNApSAcK_ID	C00007881 
NAME	Isosalipurposide 
CAS_RN	4547-85-7 
FORMULA	C21H22O10 
EXACTMASS	434.121296924 
AVERAGEMASS	434.39338 
SMILES	[C@@H]([C@@H]1Oc(c2)c(C(=O)C=Cc(c3)ccc(O)c3)c(cc(O)2)O)(O)[C@@H](O)[C@@H](O)C(O1)CO 
M  END