Mol:FL5FALGS0003

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 38 41  0  0  0  0  0  0  0  0999 V2000 
   -2.3956   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3956   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8393   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2830   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2830   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8393   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7267   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1704   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1704   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7267   -0.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7267   -1.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3857   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9527   -0.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5197   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5197    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9527    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3857    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8393   -2.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8183    1.7801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0081    1.8760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.9202    1.1745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2682    1.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.7512    0.7831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.9090    1.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5656    1.4907    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.3685    1.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2588    0.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1214    1.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7528    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2528    1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.6956   -1.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5616   -2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1038    0.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8183    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3857   -0.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2518   -1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2561    2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5416    1.6694    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 
  3 18  1  0  0  0  0 
 20 21  1  1  0  0  0 
 21 22  1  1  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 20  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 27  1  0  0  0  0 
 19 20  1  0  0  0  0 
 17 28  1  0  0  0  0 
 28 23  1  0  0  0  0 
  1 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
  8 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 14 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 25 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  STY  1   5 SUP 
M  SLB  1   5   5 
M  SAL   5  2  37  38 
M  SBL   5  1  40 
M  SMT   5  CH2OH 
M  SVB   5 40   -1.2561    2.0819 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  35  36 
M  SBL   4  1  38 
M  SMT   4  OCH3 
M  SVB   4 38    1.7293   -0.3614 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  33  34 
M  SBL   3  1  36 
M  SMT   3  OCH3 
M  SVB   3 36    2.1038    0.8184 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  31  32 
M  SBL   2  1  34 
M  SMT   2  OCH3 
M  SVB   2 34    0.0285   -1.3249 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  29  30 
M  SBL   1  1  32 
M  SMT   1  OCH3 
M  SVB   1 32   -2.7528    0.1425 
S  SKP  8 
ID	FL5FALGS0003 
KNApSAcK_ID	C00005724 
NAME	Chrysosplenoside E 
CAS_RN	27625-90-7 
FORMULA	C25H28O13 
EXACTMASS	536.152990982 
AVERAGEMASS	536.48202 
SMILES	O(c(c4OC)cc(c(c4)C(=C3OC)Oc(c2)c(C(=O)3)c(O)cc(OC)2)O[C@@H]([C@H]1O)OC([C@H](O)[C@@H]1O)CO)C 
M  END