Mol:FL3FAACS0025

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
   -1.1085   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1085   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5522   -1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0041   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0041   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5522   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5604   -1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1167   -1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1167   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5604   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5604   -2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6646   -0.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7347   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3209   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9071   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9071    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3209    0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7347    0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4929    0.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3274    1.9408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -0.9330    1.4820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6761    0.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6692    0.1839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.2059    0.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5110    1.2251    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.4892    2.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.9678    2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3116    0.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5522   -2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9791   -1.7485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.6079   -2.2384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.0734   -2.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.5577   -2.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.9325   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4001   -1.8969    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.5700   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9583   -2.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7672   -2.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6013   -1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.5564   -0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0044    1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.7189    1.1101    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 
  1 12  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 13  9  1  0  0  0  0 
 16 19  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 
 20 26  1  0  0  0  0 
 21 27  1  0  0  0  0 
 22 28  1  0  0  0  0 
  6 23  1  0  0  0  0 
  3 29  1  0  0  0  0 
 30 31  1  1  0  0  0 
 31 32  1  1  0  0  0 
 33 32  1  1  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 30  1  0  0  0  0 
 30 36  1  0  0  0  0 
 31 37  1  0  0  0  0 
 32 38  1  0  0  0  0 
 33  2  1  0  0  0  0 
 35 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 25 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  41  42 
M  SBL   2  1  45 
M  SMT   2  CH2OH 
M  SVB   2 45    0.0044    1.5226 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  2  39  40 
M  SBL   1  1  43 
M  SMT   1  CH2OH 
M  SVB   1 43   -2.6013   -1.0089 
S  SKP  8 
ID	FL3FAACS0025 
KNApSAcK_ID	C00006229 
NAME	Vicenin 2 
CAS_RN	23666-13-9 
FORMULA	C27H30O15 
EXACTMASS	594.15847029 
AVERAGEMASS	594.5181 
SMILES	C(=C4c(c5)ccc(O)c5)C(c(c(O4)2)c(O)c(c(O)c2[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O)[C@H](O1)[C@H]([C@H]([C@H](C(CO)1)O)O)O)=O 
M  END