Mol:FL4DDANP0001

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

FL4DDANP0001.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.2989   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.9016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2637    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    0.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -1.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8188    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506   -1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  6  0  0  0
  7 12  2  0  0  0  0
 11 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 11  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  0  0  0  0
  6 20  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
  8 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  2  31  32
M  SBL   1  1  34
M  SMT   1  OCH3
M  SVB   1 34    0.9478   -1.1079
S  SKP  8
ID	FL4DDANP0001
KNApSAcK_ID	C00008623
NAME	3-O-methyllupinifolinol
CAS_RN	120211-96-3
FORMULA	C26H28O6
EXACTMASS	436.188588628
AVERAGEMASS	436.49692
SMILES	CO[C@H]([C@H]3c(c4)ccc(O)c4)C(c(c(O3)1)c(c(C=2)c(OC(C)(C)C2)c(CC=C(C)C)1)O)=O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox