Mol:FL3FACDS0002

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

FL3FACDS0002.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 43 47  0  0  0  0  0  0  0  0999 V2000
   -4.4455   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0166   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877   -0.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -2.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    0.7989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7685    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3851    2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5833    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414    0.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    1.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    1.5100    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  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
 13  9  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
  6 23  1  0  0  0  0
 15 29  1  0  0  0  0
  3 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 32 19  1  0  0  0  0
 40 41  1  0  0  0  0
 34 40  1  0  0  0  0
 42 43  1  0  0  0  0
 25 42  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  40  41
M  SBL   1  1  45
M  SMT   1 CH2OH
M  SBV   1  45   -0.4532   -0.0343
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  42  43
M  SBL   2  1  47
M  SMT   2 CH2OH
M  SBV   2  47   -0.5548   -0.5548
S  SKP  5
ID	FL3FACDS0002
FORMULA	C27H30O16
EXACTMASS	610.153384912
AVERAGEMASS	610.5175
SMILES	c(OC(O5)C(C(C(O)C(CO)5)O)O)(c1)c(cc(C(O2)=CC(=O)c(c(O)3)c(c(C(C(O)4)OC(C(O)C(O)4)CO)c(c3)O)2)c1)O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox