Mol:FL5FAAGL0096

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

FL5FAAGL0096.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 67 73  0  0  0  0  0  0  0  0999 V2000
   -1.8593    1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    0.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    1.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    2.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844   -0.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -0.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2058   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311    0.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423   -0.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    3.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079    3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    4.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3076    3.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    1.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    1.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8265    1.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3098   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -2.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    0.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.9871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -2.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    3.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063   -4.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -1.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -2.4789    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  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
 15 19  1  0  0  0  0
  8 20  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 26 25  1  1  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 20  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 34  1  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 18 40  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 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 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 50  1  0  0  0  0
 53 56  1  0  0  0  0
 45 39  1  0  0  0  0
 28 29  1  0  0  0  0
 32 57  1  0  0  0  0
 27 58  1  0  0  0  0
 26 59  1  0  0  0  0
 60 61  1  0  0  0  0
 33 60  1  0  0  0  0
 62 63  1  0  0  0  0
 42 62  1  0  0  0  0
 64 65  1  0  0  0  0
 25 64  1  0  0  0  0
 66 67  1  0  0  0  0
 54 66  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  60  61
M  SBL   1  1  67
M  SMT   1  CH2OH
M  SBV   1  67   -0.6387   -0.1218
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  62  63
M  SBL   2  1  69
M  SMT   2  CH2OH
M  SBV   2  69   -0.1567   -0.7291
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  64  65
M  SBL   3  1  71
M  SMT   3 ^ CH2OH
M  SBV   3  71    0.0280    1.0958
M  STY  1   4 SUP
M  SLB  1   4   4
M  SAL   4  2  66  67
M  SBL   4  1  73
M  SMT   4  OCH3
M  SBV   4  73   -0.7012    0.4373
S  SKP  5
ID	FL5FAAGL0096
FORMULA	C43H48O24
EXACTMASS	948.253552464
AVERAGEMASS	948.82682
SMILES	C(OC(O7)C(O)C(O)C(C7CO)O)(C6O)C(OC(C(O)6)CO)OC(=C4c(c5)ccc(c5)O)C(c(c3O4)c(O)cc(c3)OC(C(OC(C=Cc(c2)cc(c(O)c2)OC)=O)1)OC(CO)C(O)C1O)=O
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL5FAAGL0096&oldid=188134"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox