Mol:BMAXTP--a002

Latest revision as of 09:00, 14 March 2009

 
 
Copyright: ARM project http://www.metabolome.jp/ 
 67 69  0  0  1  0  0  0  0  0999 V2000 
   10.4943   -2.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.5162   -2.4525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    8.8470   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.8689   -2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    7.1998   -3.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    9.2071   -1.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    4.5743   -4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    5.5525   -4.2661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
    5.8615   -5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    6.2216   -3.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
    5.1924   -5.9603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
    2.9781   -1.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    3.2872   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
    4.2653   -3.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   10.8033   -3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    7.5088   -4.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.9052   -4.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    2.0000   -1.7402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
    3.6473   -1.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   27.8514   -1.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   26.9854   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   26.9854   -0.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   27.8514    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.7174   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.7174   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   29.4606    0.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   29.0539    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.0593    1.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   29.5835   -1.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   27.3902    2.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   27.5981    3.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   26.7321    3.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   25.9889    2.8998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0 
   25.0108    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   28.5117    3.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.6276    4.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.3957    1.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   24.3417    2.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   27.4366    5.1513    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   28.0244    4.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   26.8488    5.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   28.2456    5.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.3635    2.5725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   23.1556    1.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   23.5714    3.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   22.3854    2.7804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.7162    2.0373    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0 
   22.4594    1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.9731    2.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   21.0471    1.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   20.0690    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   19.3998    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   20.1430    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.6567    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   18.7307    0.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0 
   17.7526    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   17.0834   -0.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   16.1053   -0.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   15.4361   -1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   14.4580   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   13.7889   -1.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0 
   12.8107   -1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   12.1416   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   11.1634   -1.9173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0 
   19.0397   -0.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   17.4435    1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
   14.1490    0.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 10  1  0  0  0  0 
  5 16  2  0  0  0  0 
  8 10  1  1  0  0  0 
  8  7  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7 17  2  0  0  0  0 
  7 14  1  0  0  0  0 
 14 13  1  0  0  0  0 
  2  6  1  6  0  0  0 
  1 64  1  0  0  0  0 
  1 15  2  0  0  0  0 
  2  1  1  0  0  0  0 
 12 19  1  0  0  0  0 
 12 18  2  0  0  0  0 
 13 12  1  0  0  0  0 
 20 25  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 23  2  0  0  0  0 
 28 27  1  0  0  0  0 
 27 26  2  0  0  0  0 
 26 24  1  0  0  0  0 
 23 28  1  0  0  0  0 
 25 29  1  0  0  0  0 
 33 37  1  6  0  0  0 
 32 33  1  0  0  0  0 
 30 37  1  6  0  0  0 
 32 31  1  0  0  0  0 
 30 31  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 38  1  0  0  0  0 
 30 28  1  0  0  0  0 
 38 43  1  0  0  0  0 
 43 45  1  0  0  0  0 
 43 44  2  0  0  0  0 
 43 46  1  0  0  0  0 
 50 47  1  0  0  0  0 
 47 48  2  0  0  0  0 
 47 49  1  0  0  0  0 
 50 51  1  0  0  0  0 
 47 46  1  0  0  0  0 
 51 52  1  0  0  0  0 
 52 55  1  0  0  0  0 
 52 53  1  0  0  0  0 
 52 54  1  0  0  0  0 
 55 56  1  0  0  0  0 
 55 65  1  1  0  0  0 
 56 66  2  0  0  0  0 
 56 57  1  0  0  0  0 
 57 58  1  0  0  0  0 
 58 59  1  0  0  0  0 
 59 60  1  0  0  0  0 
 60 61  1  0  0  0  0 
 60 67  2  0  0  0  0 
 61 62  1  0  0  0  0 
 62 63  1  0  0  0  0 
 63 64  1  0  0  0  0 
 31 35  1  1  0  0  0 
 32 36  1  1  0  0  0 
 41 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 42  2  0  0  0  0 
 36 39  1  0  0  0  0 
S  SKP  7 
ID	BMAXTP--a002 
NAME	CoA-glutathione 
FORMULA	C31H51N10O21P3S2 
EXACTMASS	1056.1884 
AVERAGEMASS	1056.8447 
SMILES	n(c(N)1)cnc(n([C@H](O3)[C@@H]([C@@H]([C@H]3COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(NCCSC([C@H](CCC(N[C@@H](CS)C(NCC(O)=O)=O)=O)N)=O)=O)OP(O)(O)=O)O)2)c(nc2)1 
KEGG	http://www.genome.jp/dbget-bin/www_bget?compound+C00920 
M  END