Mol:FL5FADGA0017

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

FL5FADGA0017.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 55 60  0  0  0  0  0  0  0  0999 V2000
   -0.6473    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910    1.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    0.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216    1.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0216   -0.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    2.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0910   -0.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    2.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.7790    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0892   -0.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3023   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -1.8868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7606   -2.2745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5476   -1.5290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5677   -0.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.8809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3632   -0.8809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8418   -0.3765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6636    0.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.3309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4595   -0.1735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1267    0.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786   -1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    1.4444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3286    0.7638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5861    1.0525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8696    1.0603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3903    1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0398    1.2382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5580    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843    3.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257    4.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144   -3.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2449    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    2.4640    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
 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  54  55
M  SBL   3  1  59
M  SMT   3  CH2OH
M  SVB   3 59   -3.2449    2.1633
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    2.5633   -2.5753
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  50  51
M  SBL   1  1  55
M  SMT   1  OCH3
M  SVB   1 55    2.9843    3.1586
S  SKP  8
ID	FL5FADGA0017
KNApSAcK_ID	C00005576
NAME	Isorhamnetin 3-rhamnosyl-(1->2)-galactoside-7-glucoside
CAS_RN	128988-18-1
FORMULA	C34H42O21
EXACTMASS	786.2218584059999
AVERAGEMASS	786.68468
SMILES	O(C)c(c1O)cc(C(=C4O[C@@H](C5O[C@@H](O6)[C@@H](O)[C@H](O)[C@@H](C6C)O)O[C@H](CO)[C@@H](C5O)O)Oc(c3C4=O)cc(cc3O)O[C@@H]([C@@H](O)2)OC([C@@H]([C@H](O)2)O)CO)cc1
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox