Mol:FL7AAIGL0011

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 41 44  0  0  0  0  0  0  0  0999 V2000 
   -3.8210    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.8210   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2647   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7084   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.7084    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2647    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1521   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5958   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.5958    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.1521    0.9596    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -1.0397    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4727    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0942    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.0942    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.4727    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.0397    1.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.3771    0.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9602    2.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.2647   -0.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1797   -0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3231   -0.7484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    0.0549   -1.2130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.5707   -1.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0897   -1.2130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.3579   -0.7484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.8421   -0.8958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.0414   -0.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9838   -0.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.6196   -0.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4921   -1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2709   -2.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2498   -3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8029   -3.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8009   -3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.8809   -4.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4134   -4.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.4907   -4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.1893    2.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2521    3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.0942    0.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0942    0.9595    0.0000 C   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  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  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 
  1 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
  3 19  1  0  0  0  0 
 20  8  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 
 24 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 32 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  2  0  0  0  0 
 15 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 13 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  40  41 
M  SBL   3  1  43 
M  SMT   3  OCH3 
M  SVB   3 43    0.3038    0.7532 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  38  39 
M  SBL   2  1  41 
M  SMT   2  OCH3 
M  SVB   2 41   -0.1893    2.5176 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  35  37  36 
M  SBL   1  1  38 
M  SMT   1  COOH 
M  SVB   1 38    3.9307   -1.9397 
S  SKP  8 
ID	FL7AAIGL0011 
KNApSAcK_ID	C00006902 
NAME	Malvidin 3-(6''-malonylglucoside) 
CAS_RN	122856-12-6 
FORMULA	C26H27O15 
EXACTMASS	579.134995194 
AVERAGEMASS	579.48358 
SMILES	O([C@@H](C(O)4)O[C@H](COC(=O)CC(O)=O)[C@H](O)C4O)c(c3)c([o+1]c(c23)cc(O)cc2O)c(c1)cc(OC)c(c(OC)1)O 
M  END