Mol:FL5FAAGL0054

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

FL5FAAGL0054.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 65 71  0  0  0  0  0  0  0  0999 V2000
   -2.0858    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0858    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576   -0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    2.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715    2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -0.9492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072    2.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -0.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8018    1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9756    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905    2.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846    2.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    1.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535   -2.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -1.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.2540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -3.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832   -1.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698   -3.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428   -1.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -2.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8753   -3.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972   -0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1303   -0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -0.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1145   -0.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    0.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    1.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226    3.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    4.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -3.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -2.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -2.8902    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
  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
  3 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
  4  3  1  0  0  0  0
  1 21  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 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 21 25  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 20  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  1  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 41 39  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  1  0  0  0
 52 51  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 50 55  1  0  0  0  0
 51 56  1  0  0  0  0
 46 49  1  0  0  0  0
 52 57  1  0  0  0  0
 58 59  1  0  0  0  0
 53 58  1  0  0  0  0
 60 61  1  0  0  0  0
 27 60  1  0  0  0  0
 62 63  1  0  0  0  0
 43 62  1  0  0  0  0
 64 65  1  0  0  0  0
 36 64  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  58  59
M  SBL   1  1  65
M  SMT   1  CH2OH
M  SBV   1  65   -0.5457   -0.3435
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  60  61
M  SBL   2  1  67
M  SMT   2 ^ CH2OH
M  SBV   2  67    0.2321   -0.9542
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  62  63
M  SBL   3  1  69
M  SMT   3  CH2OH
M  SBV   3  69   -0.4403    0.9199
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  64  65
M  SBL   4  1  71
M  SMT   4 ^ CH2OH
M  SBV   4  71    0.6748    0.3769
S  SKP  5
ID	FL5FAAGL0054
FORMULA	C39H50O26
EXACTMASS	934.2590317720001
AVERAGEMASS	934.7987
SMILES	O(C(O7)C(C(C(C7CO)O)O)O)C(C1O)C(OC(C2OC(C(=O)3)=C(c(c6)ccc(c6)O)Oc(c4)c3c(O)cc(OC(O5)C(O)C(C(O)C(CO)5)O)4)C(C(O)C(O2)CO)O)OC(CO)C1O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox