Mol:FL2FAAGS0014

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 42 46  0  0  0  0  0  0  0  0999 V2000 
   -0.6761    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6761    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1198   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4365    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.4365    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1198    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9928   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5491    0.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5491    0.7219    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.9928    1.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1052    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6721    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2391    1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2391    1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6721    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.1052    1.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9928   -0.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2324    1.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.8061    2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1198   -0.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2964    0.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.9283    0.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.3981    0.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.8866    0.6354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -2.2583    1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7221    0.7625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.8059    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.4365    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0944    0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1002   -1.2353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -1.7320   -1.7212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2019   -1.5151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -0.6903   -1.5096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.0621   -1.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5259   -1.3825    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -2.6862   -1.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0795   -2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.8981   -2.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.9234    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8750    2.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.7272   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6788   -0.1360    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  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  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 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
 18  1  1  0  0  0  0 
 14 19  1  0  0  0  0 
  3 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 
 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 20  1  0  0  0  0 
 26 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 35 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   -1.7272   -0.4434 
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   -2.9234    1.7016 
S  SKP  8 
ID	FL2FAAGS0014 
KNApSAcK_ID	C00008214 
NAME	Naringenin 5,7-di-O-glucoside 
CAS_RN	5180-65-4 
FORMULA	C27H32O15 
EXACTMASS	596.174120354 
AVERAGEMASS	596.5339799999999 
SMILES	C(C(O1)[C@@H]([C@H](O)[C@H](O)[C@H](Oc(c4)cc(O2)c(c4O[C@H](O5)[C@H]([C@@H](O)[C@H](C5CO)O)O)C(=O)CC2c(c3)ccc(c3)O)1)O)O 
M  END