Mol:FL5FACGL0052

From Metabolomics.JP
Revision as of 09:00, 7 October 2008 by Editor (Talk | contribs)

(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to: navigation, search

FL5FACGL0052.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 65 71  0  0  0  0  0  0  0  0999 V2000
   -1.5756   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -0.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -0.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -2.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -4.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -3.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -4.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868   -1.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224   -1.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -2.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -3.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -4.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646   -4.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    2.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    3.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    2.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    1.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    1.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7264    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    0.5133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3224    1.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0839    0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -0.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    2.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1253    4.8576    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
  1 18  1  0  0  0  0
  8 19  1  0  0  0  0
  3 20  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
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 28 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 25 38  1  0  0  0  0
 37 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 29 19  1  0  0  0  0
 42 15  1  0  0  0  0
 16 43  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  0  0  0  0
 45 51  1  0  0  0  0
 46 52  1  0  0  0  0
 43 47  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  1  0  0  0
 56 55  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 18  1  0  0  0  0
 62 63  1  0  0  0  0
 58 62  1  0  0  0  0
 64 65  1  0  0  0  0
 49 64  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  62  63
M  SBL   1  1  69
M  SMT   1 ^ CH2OH
M  SBV   1  69    0.1237   -0.7665
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  64  65
M  SBL   2  1  71
M  SMT   2 ^ CH2OH
M  SBV   2  71    0.1856   -0.8077
S  SKP  5
ID	FL5FACGL0052
FORMULA	C39H50O26
EXACTMASS	934.2590317720001
AVERAGEMASS	934.7987
SMILES	C(C(O)1)(O)C(C(OC(OCC(C(O)7)OC(C(O)C7O)OC(=C(c(c5)ccc(c(OC(O6)C(O)C(C(C(CO)6)O)O)5)O)2)C(=O)c(c(O)3)c(cc(OC(C(O)4)OC(C(O)C4O)CO)c3)O2)1)C)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox