Mol:BMFYS6CAa009

From Metabolomics.JP
Jump to: navigation, search

BMFYS6CAa009.png

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 58 60  0  0  1  0  0  0  0  0999 V2000 
    6.9418   -3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.9637   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.2946   -4.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.3164   -3.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -4.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    2.6691   -4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.2509   -4.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    5.6036   -4.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -5.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.3601   -3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.2989   -2.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4329   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   23.4329   -0.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   24.2989   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.1650   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.1650   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   25.9081   -0.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   25.5014    0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.5069    0.5006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   26.0310   -2.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   23.8377    1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   24.0456    2.2219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   23.1796    2.7219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   22.4365    2.0527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   21.4583    2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   24.9592    2.6286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.0751    3.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.8432    1.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.7892    1.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.8841    4.3042    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   24.4719    3.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.2963    5.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.6931    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   19.8110    1.7254    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   19.6031    0.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.0190    2.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.8329    1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   18.1638    1.1902    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   18.9069    0.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.4206    1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.4946    0.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5165    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.8474   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   16.5905   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.1042    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.1782   -0.8313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   14.2001   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.5309   -1.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   12.5528   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.8837   -1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.9055   -1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   10.2364   -2.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2582   -2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    8.5891   -2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.6110   -2.7644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   15.4872   -1.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   13.8911    0.3276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   10.5965   -0.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
 11 16  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 14  2  0  0  0  0 
 19 18  1  0  0  0  0 
 18 17  2  0  0  0  0 
 17 15  1  0  0  0  0 
 14 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 24 28  1  6  0  0  0 
 23 24  1  0  0  0  0 
 21 28  1  6  0  0  0 
 23 22  1  0  0  0  0 
 21 22  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 29  1  0  0  0  0 
 21 19  1  0  0  0  0 
 29 34  1  0  0  0  0 
 34 36  1  0  0  0  0 
 34 35  2  0  0  0  0 
 34 37  1  0  0  0  0 
 41 38  1  0  0  0  0 
 38 39  2  0  0  0  0 
 38 40  1  0  0  0  0 
 41 42  1  0  0  0  0 
 38 37  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 46  1  0  0  0  0 
 43 44  1  0  0  0  0 
 43 45  1  0  0  0  0 
 46 47  1  0  0  0  0 
 46 56  1  1  0  0  0 
 47 57  2  0  0  0  0 
 47 48  1  0  0  0  0 
 48 49  1  0  0  0  0 
 49 50  1  0  0  0  0 
 50 51  1  0  0  0  0 
 51 52  1  0  0  0  0 
 51 58  2  0  0  0  0 
 52 53  1  0  0  0  0 
 53 54  1  0  0  0  0 
 54 55  1  0  0  0  0 
 22 26  1  1  0  0  0 
 23 27  1  1  0  0  0 
 31 30  1  0  0  0  0 
 30 32  1  0  0  0  0 
 30 33  2  0  0  0  0 
 27 30  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6  9  2  0  0  0  0 
  5  6  1  0  0  0  0 
  4  3  1  0  0  0  0 
  3  2  1  0  0  0  0 
  3  8  2  0  0  0  0 
  1  7  2  0  0  0  0 
  2  1  1  0  0  0  0 
  1 55  1  0  0  0  0 
S  SKP  7 
ID	BMFYS6CAa009 
NAME	3-Oxo-adipyl-CoA 
FORMULA	C27H42N7O20P3S 
EXACTMASS	909.1418 
AVERAGEMASS	909.6448 
SMILES	C([C@H](C(NCCC(NCCSC(CC(CCC(O)=O)=O)=O)=O)=O)O)(C)(C)COP(OP(OC[C@H]([C@@H](OP(O)(O)=O)3)O[C@H]([C@@H]3O)n(c21)cnc(c(N)ncn2)1)(O)=O)(O)=O 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C02232 
M  END
Personal tools
Namespaces

Variants
Actions
Navigation
metabolites
Toolbox