Mol:BMAXTP--a002
From Metabolomics.JP
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
