Mol:FL5F1LGL0001

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 43 47  0  0  0  0  0  0  0  0999 V2000 
   -2.3246    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.3246    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7683    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2120    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2120    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7683    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6557    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0994    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0994    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6557    1.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6557   -0.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4567    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0237    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5906    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5906    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0237    2.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4567    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8807    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1574    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2947    0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0833   -0.8182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.4119   -0.4305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.6250   -1.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4119   -1.9260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.0833   -2.3137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.8704   -1.5682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.8904   -0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4020   -1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4191   -3.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.9605   -0.9201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    2.6859   -0.9201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.1645   -0.4157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    1.9863    0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2609    0.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.7822   -0.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    2.4494    0.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4014   -1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8375   -1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8807   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0237    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1101    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1064   -2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1062   -2.7599    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 
 15 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  1  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 21 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
 22 20  1  0  0  0  0 
 31 30  1  1  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  1  0  0  0 
 35 30  1  1  0  0  0 
 35 36  1  0  0  0  0 
 30 37  1  0  0  0  0 
 31 38  1  0  0  0  0 
 32 39  1  0  0  0  0 
 34 27  1  0  0  0  0 
 16 40  1  0  0  0  0 
 17 41  1  0  0  0  0 
 24 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  42  43 
M  SBL   1  1  46 
M  SMT   1  CH2OH 
M  SVB   1 46     0.886   -2.6145 
S  SKP  8 
ID	FL5F1LGL0001 
KNApSAcK_ID	C00005627 
NAME	3,7,2',3',4'-Pentahydroxyflavone 3-neohesperidoside 
CAS_RN	83841-48-9 
FORMULA	C27H30O16 
EXACTMASS	610.153384912 
AVERAGEMASS	610.5175 
SMILES	O(C=2c(c5)c(c(c(c5)O)O)O)c(c1C(=O)C(O[C@@H](C3O[C@H]([C@H]4O)OC(C)[C@H]([C@H]4O)O)O[C@H](CO)[C@@H](C(O)3)O)2)cc(O)cc1 
M  END