Mol:COX00073
From Metabolomics.JP
4898
CDK 9/16/09,17:10
71 74 0 0 0 0 0 0 0 0999 V2000
8.0319 1.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 1.1062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0465 2.4920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8722 1.6754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8879 0.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 -0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 -0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5271 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3393 -0.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 0.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7510 -0.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9229 0.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5431 -1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6451 -2.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7430 -1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1493 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7587 0.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8076 -2.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0622 1.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 -1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7851 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5951 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5079 1.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4208 1.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9162 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0996 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 -1.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0664 -1.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1980 -0.0838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1285 1.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0883 -1.2655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8767 -1.0078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6610 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3838 -0.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3838 0.5209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7612 -2.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1523 -1.8198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0131 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 2.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7731 1.6062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2478 -2.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0460 -2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3787 0.0945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7635 0.7193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 0.1041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8361 0.2833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4476 2.3225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 1.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7146 0.5756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5074 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 -0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9427 2.3668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1498 2.2849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1676 0.4708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9867 0.7836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6739 1.6028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4822 2.1048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1694 2.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3503 2.6111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5336 0.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8464 -0.0337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6656 0.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 55 1 0 0 0 0
2 14 1 0 0 0 0
2 56 1 0 0 0 0
3 21 2 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
5 27 2 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 2 0 0 0 0
23 54 1 0 0 0 0
24 27 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 1 0 0 0 0
26 60 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
S SKP 6
NAME Prednisolone_Tebutate
ID COX00073
FORMULA C27H38O6
EXACTMASS 458.266838948
AVERAGEMASS 458.58702
SMILES [H]C([H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])C(=O)C(O[H])(C4([H])[H])C(C([H])([H])[H])(C3([H])[H])C(C([H])([H])4)([H])C([H])(C([H])(C3([H])O[H])1)C(C(C(=C([H])2)C1(C([H])=C(C2=O)[H])C([H])([H])[H])([H])[H])([H])[H])=O
M END
