Mol:COX00032
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 3222 | + | 3222 |
− | CDK 9/16/09,17:2 | + | CDK 9/16/09,17:2 |
− | + | ||
− | 55 56 0 0 0 0 0 0 0 0999 V2000 | + | 55 56 0 0 0 0 0 0 0 0999 V2000 |
− | 6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.9673 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.9673 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4321 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4321 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 2.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 2.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.2731 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.2731 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2242 3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2242 3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4061 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4061 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3576 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3576 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3342 1.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3342 1.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 0.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 0.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9441 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9441 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3426 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3426 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0421 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0421 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1951 2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1951 2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4221 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4221 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6540 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6540 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2554 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2554 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5570 3.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5570 3.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3894 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3894 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7880 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7880 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6200 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6200 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3800 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3800 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 12 2 0 0 0 0 | 1 12 2 0 0 0 0 | ||
2 14 1 0 0 0 0 | 2 14 1 0 0 0 0 | ||
Line 114: | Line 114: | ||
27 54 1 0 0 0 0 | 27 54 1 0 0 0 0 | ||
27 55 1 0 0 0 0 | 27 55 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Enalapril | + | NAME Enalapril |
+ | ID COX00032 | ||
+ | FORMULA C20H28N2O5 | ||
+ | EXACTMASS 376.199822016 | ||
+ | AVERAGEMASS 376.44680000000005 | ||
+ | SMILES [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1 | ||
M END | M END |
Latest revision as of 20:46, 21 February 2011
3222 CDK 9/16/09,17:2 55 56 0 0 0 0 0 0 0 0999 V2000 6.3301 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9673 3.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 2.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.9806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.4806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 3.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2242 3.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -4.5194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 2.7288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5706 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8993 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0289 5.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 4.6483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 3.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 3.0314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 1.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.8306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.1706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3426 -0.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 2.5175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 2.2906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 1.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -1.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5570 3.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.7094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.3980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -4.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -5.1394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.6006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 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 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 S SKP 6 NAME Enalapril ID COX00032 FORMULA C20H28N2O5 EXACTMASS 376.199822016 AVERAGEMASS 376.44680000000005 SMILES [H]OC(=O)C([H])(C([H])([H])1)N(C(=O)C([H])(C([H])([H])[H])N([H])C([H])(C(=O)OC([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])C([H])([H])1 M END