Mol:FL5FADGL0032

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

FL5FADGL0032.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 67 73  0  0  0  0  0  0  0  0999 V2000
   -1.4789    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    1.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    2.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226   -0.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    2.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.1543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.5696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1221    0.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7006    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    0.0485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5835    0.5696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0049    0.4043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8642    0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    0.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -2.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2760   -2.2268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2450   -1.5639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690   -0.9917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8573   -1.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -1.9338    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6270   -2.9214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0035   -3.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -1.8767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2911   -2.3666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8255   -2.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3413   -2.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9665   -1.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   -2.0252    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3290   -1.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -2.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318   -2.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3690   -0.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -1.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257    1.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9546    1.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4201    1.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9043    1.3118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2791    1.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    1.4398    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9166    1.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138    0.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064   -1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -1.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    3.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    2.7574    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
  4  3  1  0  0  0  0
  1 20  1  0  0  0  0
 21  8  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
 25 31  1  0  0  0  0
 23 21  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 37 41  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 48  1  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  0  0  0  0
 31 51  1  0  0  0  0
 51 35  1  0  0  0  0
 41 52  1  0  0  0  0
 52 45  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 20  1  0  0  0  0
 47 62  1  0  0  0  0
 62 63  1  0  0  0  0
 16 64  1  0  0  0  0
 64 65  1  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  66  67
M  SBL   3  1  72
M  SMT   3  CH2OH
M  SVB   3 72   -4.1452     2.224
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  62  63
M  SBL   2  1  68
M  SMT   2  CH2OH
M  SVB   2 68    1.1005    -1.241
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  64  65
M  SBL   1  1  70
M  SMT   1  OCH3
M  SVB   1 70    2.2971    3.2436
S  SKP  8
ID	FL5FADGL0032
KNApSAcK_ID	C00005589
NAME	Isorhamnetin 3-gentiotrioside-7-glucoside
CAS_RN	84534-27-0
FORMULA	C40H52O27
EXACTMASS	964.269596458
AVERAGEMASS	964.82468
SMILES	C(C1O)(O)[C@@H](O)[C@@H](CO[C@@H]([C@@H](O)6)OC(CO[C@H](O7)[C@H]([C@H]([C@@H](O)C(CO)7)O)O)[C@H](O)[C@@H]6O)O[C@H]1OC(=C(c(c5)ccc(c(OC)5)O)4)C(c(c3O4)c(cc(c3)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)O)=O
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL5FADGL0032&oldid=189310"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox