Mol:FL3FAAGS0027

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

FL3FAAGS0027.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 44 48  0  0  0  0  0  0  0  0999 V2000
   -3.5550   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -3.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -0.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2559   -0.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -3.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    0.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -0.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2205   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189   -0.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    0.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    0.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1466    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    2.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    3.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    2.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4849    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963    3.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    1.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968   -0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -2.2311    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
  3 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 22 20  1  0  0  0  0
 23 24  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 30  1  1  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 18 31  1  0  0  0  0
 32 38  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 35 39  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 24 42  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  3  39  40  41
M  SBL   1  1  45
M  SMT   1 ^COOH
M  SBV   1  45    0.5604   -0.3973
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  3  42  43  44
M  SBL   2  1  48
M  SMT   2 COOH
M  SBV   2  48   -0.7758    0.4479
S  SKP  5
ID	FL3FAAGS0027
FORMULA	C27H26O17
EXACTMASS	622.116999406
AVERAGEMASS	622.48514
SMILES	C(Oc(c2)ccc(C(=C5)Oc(c3)c(C5=O)c(cc3OC(O4)C(C(C(O)C4C(O)=O)O)O)O)c2)(O1)C(C(C(O)C1C(O)=O)O)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox