Mol:BMFYS4ESa006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 55 0 0 1 0 0 0 0 0999 V2000
4.6254 -3.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9781 -4.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9344 -4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9825 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1165 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1165 -1.3049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9825 -0.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -1.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8486 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5917 -0.6358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1850 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1904 0.1733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7146 -2.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5213 0.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.7292 1.8946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8632 2.3946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1201 1.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.1419 1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6428 2.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7587 3.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5268 0.8119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 1.1902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5677 3.9769 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.1555 3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9799 4.7859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3767 4.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4946 1.3981 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.2867 0.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7025 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5165 1.6060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8474 0.8629 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.5905 0.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1042 1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1782 0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2001 0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5309 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2741 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7878 0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8618 -1.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8837 -0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2145 -1.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2364 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5673 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5891 -2.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9200 -2.7644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2727 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2946 -3.0917 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.1708 -2.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5747 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2801 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19 23 1 6 0 0 0
18 19 1 0 0 0 0
16 23 1 6 0 0 0
18 17 1 0 0 0 0
16 17 1 0 0 0 0
19 20 1 0 0 0 0
20 24 1 0 0 0 0
16 14 1 0 0 0 0
24 29 1 0 0 0 0
29 31 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
36 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
36 37 1 0 0 0 0
33 32 1 0 0 0 0
37 38 1 0 0 0 0
38 41 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
41 42 1 0 0 0 0
41 51 1 1 0 0 0
42 52 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
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 53 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
17 21 1 1 0 0 0
18 22 1 1 0 0 0
26 25 1 0 0 0 0
25 28 1 0 0 0 0
25 27 2 0 0 0 0
22 25 1 0 0 0 0
50 1 1 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
10 11 1 0 0 0 0
9 8 1 0 0 0 0
8 7 2 0 0 0 0
7 6 1 0 0 0 0
6 11 2 0 0 0 0
10 9 2 0 0 0 0
14 13 1 0 0 0 0
13 12 2 0 0 0 0
12 10 1 0 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
S SKP 7
ID BMFYS4ESa006
NAME Crotonoyl-CoA
FORMULA C25H40N7O17P3S
EXACTMASS 835.1414
AVERAGEMASS 835.6093
SMILES n(c3N)cnc(c32)n(cn2)[C@@H]([C@@H]1O)O[C@@H]([C@H]1OP(O)(O)=O)COP(OP(O)(=O)OCC([C@@H](O)C(NCCC(=O)NCCSC(=O)C=CC)=O)(C)C)(O)=O
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00877
M END
