Mol:COX00049
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 3826 | + | 3826 |
− | CDK 9/16/09,17:5 | + | CDK 9/16/09,17:5 |
− | + | ||
− | 32 34 0 0 0 0 0 0 0 0999 V2000 | + | 32 34 0 0 0 0 0 0 0 0999 V2000 |
− | 8.4299 -2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4299 -2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7836 -2.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7836 -2.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6036 2.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6036 2.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1945 0.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1945 0.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1407 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1407 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7244 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7244 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1407 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1407 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1945 -0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1945 -0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2435 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2435 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2435 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2435 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6557 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6557 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4514 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4514 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9344 1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9344 1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9563 1.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9563 1.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2872 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2872 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6473 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6473 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3090 1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3090 1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6691 2.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6691 2.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.9804 -1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9804 -1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1852 -0.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1852 -0.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1852 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1852 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.6781 0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.6781 0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8897 1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8897 1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0519 -1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0519 -1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0357 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0357 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.6225 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.6225 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4788 0.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4788 0.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0621 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0621 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.8942 0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.8942 0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4775 3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4775 3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3936 2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3936 2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 12 1 0 0 0 0 | 1 12 1 0 0 0 0 | ||
1 27 1 0 0 0 0 | 1 27 1 0 0 0 0 | ||
Line 69: | Line 69: | ||
18 31 1 0 0 0 0 | 18 31 1 0 0 0 0 | ||
19 32 1 0 0 0 0 | 19 32 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Ketorolac | + | NAME Ketorolac |
+ | ID COX00049 | ||
+ | FORMULA C15H13NO3 | ||
+ | EXACTMASS 255.089543287 | ||
+ | AVERAGEMASS 255.26866 | ||
+ | SMILES [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
3826 CDK 9/16/09,17:5 32 34 0 0 0 0 0 0 0 0999 V2000 8.4299 -2.2496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 -2.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 2.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 0.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1407 -1.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1407 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -0.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 0.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 -2.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 1.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 1.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9804 -1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 -0.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 0.1266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6781 0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8897 1.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 -1.6868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0357 -0.2881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6225 -2.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 0.3471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 3.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 0.6839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 3.4285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 S SKP 6 NAME Ketorolac ID COX00049 FORMULA C15H13NO3 EXACTMASS 255.089543287 AVERAGEMASS 255.26866 SMILES [H]OC(=O)C([H])(C([H])([H])1)c(c([H])3)n(c(c([H])3)C(=O)c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1 M END