Mol:FL3FCACS0024

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

FL3FCACS0024.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 56 61  0  0  0  0  0  0  0  0999 V2000
    0.9358    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    1.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    2.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    3.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    4.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    3.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    4.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551    1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    0.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2242    0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -0.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    0.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -1.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -3.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6906   -4.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395   -2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8373   -3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5347   -2.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271   -2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248    3.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    3.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651    4.3149    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  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
  3 12  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  9 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23  2  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 29 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 32 38  1  0  0  0  0
 30 28  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 40 44  2  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 43  1  0  0  0  0
 47 50  1  0  0  0  0
 51 52  1  0  0  0  0
 48 51  1  0  0  0  0
 53 54  1  0  0  0  0
 25 53  1  0  0  0  0
 55 56  1  0  0  0  0
  1 55  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  51  52
M  SBL   1  1  57
M  SMT   1 ^ OCH3
M  SBV   1  57    0.9176   -0.1272
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  53  54
M  SBL   2  1  59
M  SMT   2 ^ CH2OH
M  SBV   2  59    0.5598   -0.5414
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  55  56
M  SBL   3  1  61
M  SMT   3 ^ OCH3
M  SBV   3  61    0.4588   -0.7948
S  SKP  5
ID	FL3FCACS0024
FORMULA	C38H40O18
EXACTMASS	784.2214644759999
AVERAGEMASS	784.7134
SMILES	C(C(=O)OCC(O2)C(O)C(O)C(O)C(OC(C3c(c6O)c(cc(c65)OC(=CC5=O)c(c4)ccc(c4)O)OC)C(C(O)C(CO)O3)O)2)=Cc(c1)ccc(c(OC)1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox