Mol:FL7AAIGL0018

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 52 56  0  0  0  0  0  0  0  0999 V2000 
   -1.3367    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.3367   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7804   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2241   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.2241    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7804    0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3322   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8885   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.8885    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    0.3322    0.7815    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0 
    1.4446    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0116    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5786    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.5786    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0116    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    1.4446    1.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.8928    0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4446    1.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -0.7804   -1.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    1.3046   -0.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.8075   -0.9265    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.5393   -1.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.0551   -1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5740   -1.3911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.8423   -0.9265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
    3.3264   -1.0739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
    2.4429   -0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.4681   -0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2494   -0.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6504   -1.5433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   -2.2792   -2.0333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.7447   -1.8254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.2289   -1.8198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   -1.6037   -1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.0713   -1.6918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0 
   -3.2413   -1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.6296   -2.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -1.4384   -2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.5082   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -2.4206   -0.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0763   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.6433   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2101   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.7770   -0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -3.0763    0.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   -4.2101    0.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.7088   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5655   -2.5994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.2950    2.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.7364    3.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.5786    0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5786    0.7814    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 
 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 19  1  0  0  0  0 
 35 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  2  0  0  0  0 
 41 45  2  0  0  0  0 
 43 46  1  0  0  0  0 
 24 47  1  0  0  0  0 
 47 48  1  0  0  0  0 
 15 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 13 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
M  STY  1   4 SUP 
M  SLB  1   4   4 
M  SAL   4  2  47  48 
M  SBL   4  1  51 
M  SMT   4  CH2OH 
M  SVB   4 51    3.9801   -1.2913 
M  STY  1   3 SUP 
M  SLB  1   3   3 
M  SAL   3  2  51  52 
M  SBL   3  1  55 
M  SMT   3  OCH3 
M  SVB   3 55    2.7882    0.5751 
M  STY  1   2 SUP 
M  SLB  1   2   2 
M  SAL   2  2  49  50 
M  SBL   2  1  53 
M  SMT   2  OCH3 
M  SVB   2 53     2.295    2.3395 
M  STY  1   1 SUP 
M  SLB  1   1   1 
M  SAL   1  3  43  44  46 
M  SBL   1  1  47 
M  SMT   1  COOH 
M  SVB   1 47   -4.2101   -0.0854 
S  SKP  8 
ID	FL7AAIGL0018 
KNApSAcK_ID	C00006909 
NAME	Malvidin 3-glucoside-5-(6''-malonylglucoside) 
CAS_RN	160206-02-0 
FORMULA	C32H37O20 
EXACTMASS	741.187818624 
AVERAGEMASS	741.62418 
SMILES	O(c(c4c(c5)cc(OC)c(O)c(OC)5)cc(c([o+1]4)3)c(cc(O)c3)O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C2COC(CC(O)=O)=O)[C@@H](C(O)1)O[C@@H]([C@@H](C1O)O)CO 
M  END