Mol:COX00050
From Metabolomics.JP
3903
CDK 9/16/09,17:5
77 78 0 0 0 0 0 0 0 0999 V2000
8.0622 5.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 4.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -7.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 4.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 3.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7942 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5263 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 4.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -3.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1962 7.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -5.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -6.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5822 6.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1837 5.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 6.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2573 4.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6592 3.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9282 3.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2803 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6603 7.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0403 7.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 5.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 5.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8363 6.1919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 4.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1181 4.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 5.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5422 1.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9407 1.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -2.7624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2554 -3.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0632 4.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 7.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 8.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3860 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9875 -0.4527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1350 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -3.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -4.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2690 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4631 -6.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 -7.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 21 1 0 0 0 0
2 63 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 32 2 0 0 0 0
6 35 2 0 0 0 0
7 40 1 0 0 0 0
7 77 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
8 46 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
9 55 1 0 0 0 0
10 26 1 0 0 0 0
10 35 1 0 0 0 0
10 66 1 0 0 0 0
11 32 1 0 0 0 0
11 34 1 0 0 0 0
11 70 1 0 0 0 0
12 27 1 0 0 0 0
12 71 1 0 0 0 0
12 72 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 45 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
24 56 1 0 0 0 0
25 30 2 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
27 60 1 0 0 0 0
28 31 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 33 2 0 0 0 0
29 64 1 0 0 0 0
30 33 1 0 0 0 0
30 65 1 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
33 67 1 0 0 0 0
34 35 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
36 38 1 0 0 0 0
36 73 1 0 0 0 0
37 39 2 0 0 0 0
37 74 1 0 0 0 0
38 40 2 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
39 76 1 0 0 0 0
S SKP 6
NAME Leucine_Enkephalin
ID COX00050
FORMULA C28H37N5O7
EXACTMASS 555.269298563
AVERAGEMASS 555.62288
SMILES [H]OC(C(N([H])C(=O)C(C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)(N([H])C(=O)C(N(C(=O)C(N(C(C(N([H])[H])(C([H])([H])c(c([H])1)c([H])c([H])c(O[H])c([H])1)[H])=O)[H])([H])[H])[H])([H])[H])[H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[H])=O
M END
