Mol:FL3FAACS0061

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

FL3FAACS0061.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 53 58  0  0  0  0  0  0  0  0999 V2000
   -0.7920   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514   -0.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604   -0.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352    0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0665    0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7782    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4638    2.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    1.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3672    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6693    1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4573    1.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0972   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -0.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234   -0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637    0.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7259    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176    0.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4780    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    2.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    0.6377    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
  1 12  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  6 16  1  0  0  0  0
  3 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 23  9  1  0  0  0  0
 26 29  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 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 21  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  1  0  0  0
 42 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 45  1  0  0  0  0
 40 46  1  0  0  0  0
 42 38  1  0  0  0  0
 41 47  1  0  0  0  0
 48 49  1  0  0  0  0
 44 48  1  0  0  0  0
 50 51  1  0  0  0  0
 35 50  1  0  0  0  0
 52 53  1  0  0  0  0
 18 52  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  48  49
M  SBL   1  1  54
M  SMT   1 ^ CH2OH
M  SBV   1  54    0.3497   -0.7212
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  50  51
M  SBL   2  1  56
M  SMT   2 ^ CH2OH
M  SBV   2  56    0.1108   -0.8698
M  STY  1   3 SUP
M  SLB  1   3   3
M  SAL   3  2  52  53
M  SBL   3  1  58
M  SMT   3  CH2OH
M  SBV   3  58   -0.8771   -0.2874
S  SKP  5
ID	FL3FAACS0061
FORMULA	C33H40O20
EXACTMASS	756.21129372
AVERAGEMASS	756.6587
SMILES	OC(C(CO)1)C(C(O)C(OC(C(O)2)C(OC(C(c(c6O)c(O4)c(c(O)c6)C(=O)C=C4c(c5)ccc(O)c5)3)C(O)C(O)C(O3)CO)OC(CO)C(O)2)O1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox