Mol:FL7AAHGL0010

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 40 43  0  0  0  0  0  0  0  0999 V2000 
   -3.9195    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.9195    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3632   -0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8069    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.8069    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3632    1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2506   -0.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6943    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.6943    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.2506    1.1967    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
   -1.1382    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5712    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0042    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.0042    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.5712    2.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.1382    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.4756    1.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8618    2.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.3632   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.2782   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.2247   -0.5113    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.0436   -0.9759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.4722   -0.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9912   -0.9759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    1.2595   -0.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    0.7436   -0.6587    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -0.1399   -0.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8853   -0.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5212   -0.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3936   -1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.1724   -2.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8421   -2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3952   -3.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5472   -3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.5791   -4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.9536   -4.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.5626    0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2326   -4.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2878    2.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    0.1535    3.6521    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 
 13 37  1  0  0  0  0 
 35 38  2  0  0  0  0 
 15 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  39  40 
M  SBL   2  1  42 
M  SMT   2  OCH3 
M  SVB   2 42   -0.2878    2.7548 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  35  38  36 
M  SBL   1  1  38 
M  SMT   1  COOH 
M  SVB   1 38    3.9972   -2.0326 
S  SKP  8 
ID	FL7AAHGL0010 
KNApSAcK_ID	C00006895 
NAME	Petunidin 3-(6''-malonylglucoside) 
CAS_RN	122856-10-4 
FORMULA	C25H25O15 
EXACTMASS	565.11934513 
AVERAGEMASS	565.457 
SMILES	O=C(CC(O)=O)OC[C@H]([C@H](O)1)O[C@@H](Oc(c4)c([o+1]c(c34)cc(cc(O)3)O)c(c2)cc(O)c(c2OC)O)C(C(O)1)O 
M  END