Mol:COX00073
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 4898 | + | 4898 |
− | CDK 9/16/09,17:10 | + | CDK 9/16/09,17:10 |
− | + | ||
− | 71 74 0 0 0 0 0 0 0 0999 V2000 | + | 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 | + | 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 |
− | 11.8879 0.2723 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 0.6062 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 |
− | 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 |
− | 8.3393 -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 |
− | 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 |
− | 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 |
− | 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 |
− | 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 |
− | 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 |
− | 11.7851 1.2670 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 | + | 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 | + | 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 | + | 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 | + | 13.9162 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 | + | 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 | + | 7.4587 -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 |
− | 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 |
− | 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 |
− | 5.6610 1.2262 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 -0.3086 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 |
− | 4.7950 1.7262 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 | + | 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 |
− | 12.9427 2.3668 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 | + | 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 | + | 14.1676 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 | + | 14.9867 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 | + | 14.6739 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 | + | 14.4822 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 | + | 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 | + | 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 | + | 12.5336 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 | + | 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 | + | 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 11 1 0 0 0 0 | ||
1 55 1 0 0 0 0 | 1 55 1 0 0 0 0 | ||
Line 148: | Line 148: | ||
33 70 1 0 0 0 0 | 33 70 1 0 0 0 0 | ||
33 71 1 0 0 0 0 | 33 71 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Prednisolone_Tebutate | + | 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 | M END |
Latest revision as of 20:47, 21 February 2011
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