Mol:COX00067
From Metabolomics.JP
5280972
CDK 9/16/09,17:9
57 60 0 0 0 0 0 0 0 0999 V2000
6.9338 1.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 -1.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1837 1.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 -2.0754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6822 -2.1100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 -1.9818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 0.9488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5194 -2.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -2.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 1.9592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -0.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7998 0.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6938 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7998 -0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9338 -1.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5998 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6938 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1838 1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5998 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2678 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5310 1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 2.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0572 2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5310 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 -1.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4748 0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4748 -0.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0740 1.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7937 1.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3969 1.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7149 1.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6505 1.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8676 2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7171 2.1357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4707 2.2346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -2.1123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8675 2.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5238 1.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7919 2.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 3.0025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7534 2.9897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5976 2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 1.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2155 -2.4261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0105 0.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0105 -0.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 0.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0528 -2.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 -2.4116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 1 1 1 0 0 0
1 41 1 0 0 0 0
15 2 1 1 0 0 0
2 42 1 0 0 0 0
17 3 1 6 0 0 0
3 43 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 51 1 0 0 0 0
6 20 2 0 0 0 0
7 22 2 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 31 1 0 0 0 0
9 57 1 0 0 0 0
16 10 1 1 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 1 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 35 1 1 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
20 26 1 0 0 0 0
21 25 2 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
23 25 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 30 1 0 0 0 0
26 31 2 0 0 0 0
27 32 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 33 2 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
S SKP 6
NAME Oxytetracycline
ID COX00067
FORMULA C22H24N2O9
EXACTMASS 460.148180376
AVERAGEMASS 460.43404000000004
SMILES [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
M END
