Mol:COX00031
From Metabolomics.JP
3166
CDK 9/16/09,17:2
54 55 0 0 0 0 0 0 0 0999 V2000
5.4641 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8671 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8067 -2.6077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 -1.9174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7932 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8535 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 -4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8067 -3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9316 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7287 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 1.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 0.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2087 1.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8101 2.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4651 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4651 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3426 3.3923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 4.0826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2646 1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 4.5369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5560 3.4631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 3.0369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 18 2 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
S SKP 6
NAME Drofenine
ID COX00031
FORMULA C20H31NO2
EXACTMASS 317.235479241
AVERAGEMASS 317.46568
SMILES [H]c(c([H])2)c([H])c([H])c(c([H])2)C([H])(C(=O)OC([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])1
M END
