Mol:FL5FACGS0055

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

FL5FACGS0055.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 65 71  0  0  0  0  0  0  0  0999 V2000
   -4.0026   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -0.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543   -0.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    0.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -2.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515   -0.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236   -0.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3125    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679    2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -2.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0591   -3.2296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2290   -2.6352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0591   -2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -1.7280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4247   -2.3225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2318   -2.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -3.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -1.9964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5833   -2.5266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1617   -2.3016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7199   -2.2956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3143   -1.8899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8082   -2.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570   -2.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -2.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -2.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    3.1156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4886    2.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0391    2.7556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5535    2.7162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2128    3.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    2.9172    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.4226    3.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994    2.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    2.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    3.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    3.8867    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
 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 16 34  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 35  1  1  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 36 43  1  0  0  0  0
 37 44  1  0  0  0  0
 39 20  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  1  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 46 51  1  0  0  0  0
 47 52  1  0  0  0  0
 49 53  1  0  0  0  0
 48 54  1  0  0  0  0
 41 45  1  0  0  0  0
 53 22  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  1  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 55  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 57 63  1  0  0  0  0
 58 33  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  64  65
M  SBL   1  1  70
M  SMT   1  CH2OH
M  SVB   1 70    3.1053    3.4982
S  SKP  8
ID	FL5FACGS0055
KNApSAcK_ID	C00005979
NAME	Quercetin 3-(6-[4-glucosyl-p-coumaryl]glucosyl)(1->2)-rhamnoside
CAS_RN	142997-33-9
FORMULA	C42H46O23
EXACTMASS	918.242987778
AVERAGEMASS	918.8008399999999
SMILES	C([C@H]5O)(COC(=O)C=Cc(c7)ccc(c7)O[C@H](O6)[C@H]([C@@H](O)[C@@H](O)C6CO)O)O[C@@H]([C@H](O)[C@@H]5O)O[C@@H]([C@H](O)4)[C@H](OC(C)[C@H]4O)OC(=C2c(c3)cc(c(O)c3)O)C(c(c1O2)c(O)cc(c1)O)=O
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL5FACGS0055&oldid=188980"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox