Mol:BMCCPUAPf023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
48 50 0 0 1 0 0 0 0 0999 V2000
3.7321 3.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 3.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1229 1.3789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5296 0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 0.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 3.5480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1933 -0.1733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9854 -1.1514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8514 -1.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5945 -0.9823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5727 -1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -1.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9559 -2.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1878 -0.0687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1469 -3.2337 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5591 -2.4247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -3.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -4.0427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2418 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2200 -0.6550 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.0120 -1.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4279 0.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1981 -0.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8672 -0.1197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 -0.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1241 0.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5364 0.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5145 0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1836 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9268 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4405 1.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8528 1.9018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8309 1.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5000 2.4370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4782 2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1473 2.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1255 2.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7946 3.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7728 3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4419 4.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4200 3.8348 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.5438 2.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1399 0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4345 1.8133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 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
5 6 1 0 0 0 0
5 4 2 0 0 0 0
9 8 1 0 0 0 0
8 7 2 0 0 0 0
7 5 1 0 0 0 0
4 9 1 0 0 0 0
6 10 1 0 0 0 0
14 18 1 6 0 0 0
13 14 1 0 0 0 0
11 18 1 6 0 0 0
13 12 1 0 0 0 0
11 12 1 0 0 0 0
14 15 1 0 0 0 0
15 23 1 0 0 0 0
11 9 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
31 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
31 32 1 0 0 0 0
28 27 1 0 0 0 0
32 33 1 0 0 0 0
33 36 1 0 0 0 0
33 35 1 0 0 0 0
33 34 1 0 0 0 0
36 37 1 0 0 0 0
36 46 1 1 0 0 0
37 47 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 48 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
12 16 1 1 0 0 0
13 17 1 1 0 0 0
20 19 1 0 0 0 0
19 22 1 0 0 0 0
19 21 2 0 0 0 0
17 19 1 0 0 0 0
S SKP 7
ID BMCCPUAPf023
NAME CoA
FORMULA C21H36N7O16P3S
EXACTMASS 767.1152
AVERAGEMASS 767.5354
SMILES P(OP(OC[C@H]([C@@H](OP(O)(O)=O)1)O[C@@H](n(c3)c(n2)c(n3)c(N)nc2)[C@@H]1O)(O)=O)(OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00010
M END
