Mol:COX00094
From Metabolomics.JP
5353990
CDK 9/16/09,17:15
56 59 0 0 0 0 0 0 0 0999 V2000
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
9.5998 0.5962 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
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
6.0743 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7933 -1.2746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5353 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3323 -1.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9156 -1.3743 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
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
2.0000 0.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5334 -0.0171 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
1 14 1 0 0 0 0
1 41 1 0 0 0 0
2 16 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 50 1 0 0 0 0
5 19 2 0 0 0 0
6 21 2 0 0 0 0
7 29 1 0 0 0 0
7 55 1 0 0 0 0
8 30 1 0 0 0 0
8 56 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
10 54 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
19 25 1 0 0 0 0
20 23 2 0 0 0 0
20 26 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
23 29 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 2 0 0 0 0
26 31 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 32 2 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
S SKP 6
NAME Tetracycline
ID COX00094
FORMULA C22H24N2O8
EXACTMASS 444.153265754
AVERAGEMASS 444.43464000000006
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])([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
