Mol:FL7AACGL0023

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

FL7AACGL0023.png

<pre>

Copyright: ARM project http://www.metabolome.jp/
 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.0822    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -0.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133    0.9721    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3009    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    0.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    0.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -0.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -0.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -1.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809   -0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -0.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -0.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039   -0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383   -2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    2.6085    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  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 11  1  0  0  0  0
  1 17  1  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 20  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 22 20  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 15 35  1  0  0  0  0
S  SKP  8
ID	FL7AACGL0023
KNApSAcK_ID	C00006793
NAME	Cyanidin 3-(6''-acetylglucoside)
CAS_RN	133080-31-6
FORMULA	C23H23O12
EXACTMASS	491.1189512
AVERAGEMASS	491.42152
SMILES	C(C(O1)C(C(C(O)C1Oc(c3c(c4)ccc(c4O)O)cc(c(O)2)c([o+1]3)cc(O)c2)O)O)OC(C)=O
M  END

</pre>

Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox