Mol:FL7AACGL0093

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 39 42  0  0  0  0  0  0  0  0999 V2000 
   -3.0400   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4296    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4296    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0400    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6505    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6505    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8191   -0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2087    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2087    0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8191    1.1550    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -0.6272    1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0436    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5400    1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5400    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0436    2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.6272    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1461    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.1499    1.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0400   -0.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7713   -0.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0288    2.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2475   -0.4530    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.3014   -1.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.5214   -1.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.2604   -1.3747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.8094   -0.7588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.9866   -0.8197    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.2018   -0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4314   -0.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7988   -0.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2604   -1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.7486   -1.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2221   -2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6728   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2221   -2.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.1762   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6900   -1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6900   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.1499   -2.2145    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 
  2  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  3  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 
 14 17  1  0  0  0  0 
  5 18  1  0  0  0  0 
  1 19  1  0  0  0  0 
  8 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  1  0  0  0 
 25 24  1  1  0  0  0 
 26 25  1  1  0  0  0 
 26 27  1  0  0  0  0 
 27 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 22 28  1  0  0  0  0 
 27 29  1  0  0  0  0 
 26 30  1  0  0  0  0 
 25 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  2  0  0  0  0 
 37 39  1  0  0  0  0 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  37  38  39 
M  SBL   1  1  40 
M  SMT   1  COOH 
M  SVB   1 40      3.69   -1.7546 
S  SKP  8 
ID	FL7AACGL0093 
KNApSAcK_ID	C00011083 
NAME	Cyanidin 3-O-(6''-O-succinyl-beta-glucopyranoside) 
CAS_RN	749192-65-2 
FORMULA	C25H25O14 
EXACTMASS	549.124430508 
AVERAGEMASS	549.4576 
SMILES	OC(=O)CCC(OC[C@H]([C@H](O)4)O[C@H](C(C(O)4)O)Oc(c3)c([o+1]c(c32)cc(cc2O)O)c(c1)cc(c(c1)O)O)=O 
M  END