Mol:FL5FAAGL0042

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

FL5FAAGL0042.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 53 58  0  0  0  0  0  0  0  0999 V2000
   -1.0060    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    1.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -0.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -0.4909    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7306   -0.1033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9436   -0.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -1.5987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4020   -1.9865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1890   -1.2409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2091    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -0.5928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0046   -0.5928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4832   -0.0885    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3050    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.6190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1009    0.1145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7680    0.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -1.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -1.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    1.7344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3406    1.1992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7568    1.4262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1483    1.4195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6028    1.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    1.6276    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.2674    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223    0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -2.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -2.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    2.5526    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
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 15 20  1  0  0  0  0
  8 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
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 23 21  1  0  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 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 31  1  1  0  0  0
 36 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 35 28  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 46  1  0  0  0  0
 46 41  1  0  0  0  0
 41 47  1  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 19  1  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  52  53
M  SBL   2  1  57
M  SMT   2  CH2OH
M  SVB   2 57   -3.4198    2.3336
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  50  51
M  SBL   1  1  55
M  SMT   1  CH2OH
M  SVB   1 55    2.2047   -2.2872
S  SKP  8
ID	FL5FAAGL0042
KNApSAcK_ID	C00005236
NAME	Kaempferol 3-neohesperidoside-7-glucoside
CAS_RN	78527-48-7
FORMULA	C33H40O20
EXACTMASS	756.21129372
AVERAGEMASS	756.6587
SMILES	Oc(c1)ccc(C(O2)=C(O[C@H](O6)C(C(O)[C@@H](O)[C@H]6CO)O[C@@H](O5)[C@@H](O)[C@H](O)[C@H](O)C5C)C(c(c3O)c2cc(O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)c3)=O)c1
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox