Mol:FL5FAAGL0007

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 43 47  0  0  0  0  0  0  0  0999 V2000 
   -3.3446    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3446    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7883    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2320    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2320    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7883    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6757    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1194    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1194    1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6757    1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6757    0.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5633    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0037    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5707    1.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5707    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0037    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5633    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7883    0.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9007    1.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1375    2.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6790   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0508   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2501   -1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0508   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6790   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4797   -0.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6790    0.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2126    0.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2119   -1.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8010    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3167   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0592    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7756    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2550    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6054    0.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5129   -0.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4846   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9007    0.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.3021   -2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6358   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0483   -2.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6150    0.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.3295    0.1972    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 
  1 19  1  0  0  0  0 
 15 20  1  0  0  0  0 
 22 21  1  1  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  1  0  0  0 
 26 21  1  1  0  0  0 
 25 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 23 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 
 31 36  1  0  0  0  0 
 32 37  1  0  0  0  0 
 30 28  1  0  0  0  0 
 33 38  1  0  0  0  0 
 22 39  1  0  0  0  0 
 27  8  1  0  0  0  0 
 21 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 34 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  40  41 
M  SBL   1  1  44 
M  SMT   1 CH2OH 
M  SBV   1 44   -7.3085    3.2016 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  42  43 
M  SBL   2  1  46 
M  SMT   2 CH2OH 
M  SBV   2 46   -5.9917    4.5569 
S  SKP  8 
ID	FL5FAAGL0007 
KNApSAcK_ID	C00005165 
NAME	Kaempferol 3-sophoroside 
CAS_RN	19895-95-5 
FORMULA	C27H30O16 
EXACTMASS	610.153384912 
AVERAGEMASS	610.5175 
SMILES	c(O2)(c(C(C(OC(C4OC(C5O)OC(C(C5O)O)CO)OC(CO)C(C(O)4)O)=C2c(c3)ccc(c3)O)=O)1)cc(O)cc1O 
M  END