Mol:COX00074
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 4900 | + | 4900 |
− | CDK 9/16/09,17:10 | + | CDK 9/16/09,17:10 |
− | + | ||
− | 52 55 0 0 0 0 0 0 0 0999 V2000 | + | 52 55 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 2.0000 -2.4462 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 0.6062 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 | + | 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 | + | 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 | + | 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 | + | 8.3393 0.9109 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 | + | 8.3393 -0.6986 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 | + | 6.5271 1.1062 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 | + | 8.9229 0.1062 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 | + | 4.7510 -0.9007 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 | + | 6.5431 -1.9353 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 | + | 5.6610 0.6062 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 3.8242 -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 | + | 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 | + | 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 | + | 2.8763 -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 | + | 2.8680 -1.9495 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 | + | 7.4587 -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 | + | 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 | + | 6.1980 -0.0838 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 | + | 8.0883 -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 | + | 8.8767 -1.0078 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 | + | 6.9256 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 | + | 6.1285 1.5811 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 -0.3086 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 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 | + | 4.7635 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 | + | 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 | + | 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 | + | 8.4476 2.3225 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 | + | 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 | + | 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 | + | 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 | + | 2.3430 -0.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 10 1 0 0 0 0 | 1 10 1 0 0 0 0 | ||
1 47 1 0 0 0 0 | 1 47 1 0 0 0 0 | ||
Line 110: | Line 110: | ||
25 26 1 0 0 0 0 | 25 26 1 0 0 0 0 | ||
25 51 1 0 0 0 0 | 25 51 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Prednisone | + | NAME Prednisone |
+ | ID COX00074 | ||
+ | FORMULA C21H26O5 | ||
+ | EXACTMASS 358.178023942 | ||
+ | AVERAGEMASS 358.42814 | ||
+ | SMILES [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
4900 CDK 9/16/09,17:10 52 55 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 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 8.3393 -0.6986 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 8.9229 0.1062 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 6.5431 -1.9353 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 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 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 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 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 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 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 11.4382 1.4222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 47 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 52 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 S SKP 6 NAME Prednisone ID COX00074 FORMULA C21H26O5 EXACTMASS 358.178023942 AVERAGEMASS 358.42814 SMILES [H]OC([H])([H])C(=O)C(O[H])(C([H])([H])4)C(C([H])([H])[H])(C([H])([H])3)C([H])(C([H])([H])4)C([H])(C([H])([H])1)C([H])(C(=O)3)C(C([H])([H])[H])(C([H])=2)C(=C([H])C(=O)C([H])2)C([H])([H])1 M END