Mol:FLIACACS0001

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

FLIACACS0001.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 32 35  0  0  0  0  0  0  0  0999 V2000
   -2.0396   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -2.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    2.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8435    1.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5866    1.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5797    0.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1164    0.9305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    1.5085    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.9415    2.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    2.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -2.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969   -2.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -0.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9863    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.3472    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
 12 13  1  1  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
  6 15  1  0  0  0  0
  3 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 27  8  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  STY  1   2 SUP
M  SLB  1   2   2
M  SAL   2  2  31  32
M  SBL   2  1  34
M  SMT   2  CH2OH
M  SVB   2 34   -0.9863    1.7597
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  29  30
M  SBL   1  1  32
M  SMT   1  OCH3
M  SVB   1 32   -2.3969   -0.1627
S  SKP  8
ID	FLIACACS0001
KNApSAcK_ID	C00006139
NAME	Prunetin 8-C-glucoside
CAS_RN	52448-12-1
FORMULA	C22H22O10
EXACTMASS	446.121296924
AVERAGEMASS	446.40408
SMILES	O[C@@H]([C@H]4O)[C@H](O)[C@@H](OC4CO)c(c12)c(cc(O)c1C(C(c(c3)ccc(c3)O)=CO2)=O)OC
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox