Mol:BMAXTP--a002
From Metabolomics.JP
(Difference between revisions)
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| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 67 69 0 0 1 0 0 0 0 0999 V2000 | + | 67 69 0 0 1 0 0 0 0 0999 V2000 |
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| − | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
| − | 43 46 1 0 0 0 0 | + | 43 46 1 0 0 0 0 |
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| − | 47 48 2 0 0 0 0 | + | 47 48 2 0 0 0 0 |
| − | 47 49 1 0 0 0 0 | + | 47 49 1 0 0 0 0 |
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| − | 52 55 1 0 0 0 0 | + | 52 55 1 0 0 0 0 |
| − | 52 53 1 0 0 0 0 | + | 52 53 1 0 0 0 0 |
| − | 52 54 1 0 0 0 0 | + | 52 54 1 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 55 65 1 1 0 0 0 | + | 55 65 1 1 0 0 0 |
| − | 56 66 2 0 0 0 0 | + | 56 66 2 0 0 0 0 |
| − | 56 57 1 0 0 0 0 | + | 56 57 1 0 0 0 0 |
| − | 57 58 1 0 0 0 0 | + | 57 58 1 0 0 0 0 |
| − | 58 59 1 0 0 0 0 | + | 58 59 1 0 0 0 0 |
| − | 59 60 1 0 0 0 0 | + | 59 60 1 0 0 0 0 |
| − | 60 61 1 0 0 0 0 | + | 60 61 1 0 0 0 0 |
| − | 60 67 2 0 0 0 0 | + | 60 67 2 0 0 0 0 |
| − | 61 62 1 0 0 0 0 | + | 61 62 1 0 0 0 0 |
| − | 62 63 1 0 0 0 0 | + | 62 63 1 0 0 0 0 |
| − | 63 64 1 0 0 0 0 | + | 63 64 1 0 0 0 0 |
| − | 31 35 1 1 0 0 0 | + | 31 35 1 1 0 0 0 |
| − | 32 36 1 1 0 0 0 | + | 32 36 1 1 0 0 0 |
| − | 41 39 1 0 0 0 0 | + | 41 39 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 39 42 2 0 0 0 0 | + | 39 42 2 0 0 0 0 |
| − | 36 39 1 0 0 0 0 | + | 36 39 1 0 0 0 0 |
| − | S SKP 7 | + | S SKP 7 |
| − | ID BMAXTP--a002 | + | ID BMAXTP--a002 |
| − | NAME CoA-glutathione | + | NAME CoA-glutathione |
| − | FORMULA C31H51N10O21P3S2 | + | FORMULA C31H51N10O21P3S2 |
| − | EXACTMASS 1056.1884 | + | EXACTMASS 1056.1884 |
| − | AVERAGEMASS 1056.8447 | + | 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 | + | 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 | + | KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00920 |
M END | M END | ||
| − | |||
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
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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
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17.4435 1.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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
