Mol:COX00080
From Metabolomics.JP
5152
CDK 9/16/09,17:12
67 68 0 0 0 0 0 0 0 0999 V2000
9.4651 2.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -3.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -8.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -6.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -2.5950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -2.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -3.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5991 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -4.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3312 3.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3312 4.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4651 3.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -5.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 5.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 6.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -5.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -6.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -7.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3312 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 6.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -7.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3312 7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 7.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 8.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9451 -1.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3437 -0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5210 0.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1225 0.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6550 -0.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2565 -1.2027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8112 0.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2097 1.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0791 -2.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4776 -1.9873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2131 -4.1776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6116 -3.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3871 2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9885 1.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -3.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5432 3.3224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9417 4.0127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1191 5.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7206 4.7973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2531 3.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8546 3.2973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4092 4.8224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8078 5.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -5.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -5.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -2.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5380 -6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6002 6.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0044 -7.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 -7.5700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 8.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6002 8.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 9.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6720 -8.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -6.9050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 57 1 0 0 0 0
3 24 1 0 0 0 0
3 66 1 0 0 0 0
4 27 1 0 0 0 0
4 67 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 45 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 12 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 22 1 0 0 0 0
19 55 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 2 0 0 0 0
21 56 1 0 0 0 0
22 24 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 58 1 0 0 0 0
25 28 1 0 0 0 0
25 59 1 0 0 0 0
26 29 2 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 30 2 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
S SKP 6
NAME Salmeterol
ID COX00080
FORMULA C25H37NO4
EXACTMASS 415.27225867699997
AVERAGEMASS 415.56561999999997
SMILES [H]OC([H])([H])c(c(O[H])2)c([H])c(c([H])c([H])2)C([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
M END
