Mol:FL7AAAGL0050

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

FL7AAAGL0050.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 63 69  0  0  0  0  0  0  0  0999 V2000
   -2.5767    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    2.2654    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.3025    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    3.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -0.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    0.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0177   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7371   -1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -1.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -1.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    1.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    0.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -0.1004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -1.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -1.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4608   -2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -3.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -2.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -2.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -2.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5336   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361   -0.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769   -1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -1.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -1.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -1.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2415   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -0.3504    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  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
 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 20  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  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 19  1  0  0  0  0
 62 63  1  0  0  0  0
 58 62  1  0  0  0  0
M  CHG  1  10   1
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    0.8646   -0.9512
S  SKP  5
ID	FL7AAAGL0050
FORMULA	C42H47O21
EXACTMASS	887.2609835659999
AVERAGEMASS	887.80998
SMILES	OC(C(O)3)C(C(OC3Oc(c7)c([o+1]c(c57)cc(O)cc5OC(O6)C(C(C(O)C(CO)6)O)O)c(c4)ccc(c4)O)COC(C(O)1)OC(C(OC(=O)C=Cc(c2)ccc(O)c2)C1O)C)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox