Mol:BMMCQN--s012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
53 53 0 0 0 0 0 0 0 0999 V2000
3.7321 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3923 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1244 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8564 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 -11.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 -12.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5885 -13.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4545 -13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2583 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9904 -10.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7224 -13.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 12.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 13.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 12.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
3 2 2 0 0 0 0
2 1 1 0 0 0 0
1 6 1 0 0 0 0
6 5 2 0 0 0 0
5 4 1 0 0 0 0
4 50 2 0 0 0 0
1 51 2 0 0 0 0
3 52 1 0 0 0 0
52 8 1 0 0 0 0
2 53 1 0 0 0 0
53 7 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
16 43 1 0 0 0 0
20 44 1 0 0 0 0
24 45 1 0 0 0 0
28 46 1 0 0 0 0
32 47 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
36 48 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 49 1 0 0 0 0
40 41 1 0 0 0 0
S SKP 7
ID BMMCQN--s012
NAME Ubiquinone
FORMULA C49H74O4
EXACTMASS 726.5587
AVERAGEMASS 727.1094
SMILES CC(=CCc(c1=O)c(c(c(c1OC)OC)=O)C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C00399
M END
