Mol:FL7AAAGL0042

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

FL7AAAGL0042.png 

<pre>

Copyright: ARM project http://www.metabolome.jp/
 70 76  0  0  0  0  0  0  0  0999 V2000
   -1.6857    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6857    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    3.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1724    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    3.0616    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.8867    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    3.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8867    3.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    3.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    4.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -0.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -1.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -0.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -1.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    0.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -2.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -0.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    1.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444    1.7442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -2.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -3.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374   -2.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -2.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -3.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891   -1.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1714   -2.3178    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 24 30  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 27 31  1  0  0  0  0
 22 20  1  0  0  0  0
 30 40  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
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 52 57  2  0  0  0  0
 40 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 62  1  0  0  0  0
 65 68  1  0  0  0  0
 69 70  1  0  0  0  0
 64 69  1  0  0  0  0
M  CHG  1  10   1
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  69  70
M  SBL   1  1  76
M  SMT   1 ^OCH3
M  SBV   1  76    0.2498   -1.0855
S  SKP  5
ID	FL7AAAGL0042
FORMULA	C45H49O25
EXACTMASS	989.2562921179999
AVERAGEMASS	989.85556
SMILES	OC(C(O)1)C(Oc(c7)c(c(cc(O)7)2)cc(OC(C5OC(C(O)6)OCC(O)C6O)OC(C(C5O)O)COC(C=Cc(c4)cc(c(c4)O)OC)=O)c(c(c3)ccc(O)c3)[o+1]2)OC(C1O)COC(=O)CC(O)=O
M  END

</pre>

Retrieved from "http://metabolomics.jp/mediawiki/index.php?title=Mol:FL7AAAGL0042&oldid=192158"
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox