Mol:COX00066
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 4635 | + | 4635 |
− | CDK 9/16/09,17:9 | + | CDK 9/16/09,17:9 |
− | + | ||
− | 44 48 0 0 0 0 0 0 0 0999 V2000 | + | 44 48 0 0 0 0 0 0 0 0999 V2000 |
− | 2.2314 -0.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2314 -0.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3794 -1.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3794 -1.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 -2.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 -2.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1607 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1607 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6897 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6897 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5133 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5133 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3370 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3370 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2392 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2392 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6897 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6897 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5133 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5133 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3370 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3370 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5918 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5918 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5133 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5133 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6897 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6897 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8418 -2.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8418 -2.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5133 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5133 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6897 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6897 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8739 -0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8739 -0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2705 -1.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2705 -1.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3760 0.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3760 0.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6795 -0.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6795 -0.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.7254 -2.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.7254 -2.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1239 -2.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1239 -2.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.9476 -0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9476 -0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5491 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5491 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1840 -0.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1840 -0.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4989 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4989 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2912 -3.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2912 -3.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0882 -3.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0882 -3.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.3794 -2.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.3794 -2.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3879 -2.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3879 -2.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2641 -2.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2641 -2.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2957 -1.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2957 -1.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0503 1.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0503 1.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6897 2.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6897 2.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6200 2.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6200 2.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3800 2.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3800 2.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 9 1 0 0 0 0 | 1 9 1 0 0 0 0 | ||
1 18 1 0 0 0 0 | 1 18 1 0 0 0 0 | ||
Line 95: | Line 95: | ||
23 43 1 0 0 0 0 | 23 43 1 0 0 0 0 | ||
23 44 1 0 0 0 0 | 23 44 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Oxycodone | + | NAME Oxycodone |
+ | ID COX00066 | ||
+ | FORMULA C18H21NO4 | ||
+ | EXACTMASS 315.147058165 | ||
+ | AVERAGEMASS 315.36368 | ||
+ | SMILES [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
4635 CDK 9/16/09,17:9 44 48 0 0 0 0 0 0 0 0999 V2000 2.2314 -0.4472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -1.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 -2.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -2.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8739 -0.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -1.6235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 0.3266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -0.0113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -2.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 -2.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 -0.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.5581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -0.0943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 0.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 -3.3526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 -2.5711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -2.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -2.6371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -1.7609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 1.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6897 2.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 2.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.9021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 21 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 S SKP 6 NAME Oxycodone ID COX00066 FORMULA C18H21NO4 EXACTMASS 315.147058165 AVERAGEMASS 315.36368 SMILES [H]C([H])([H])Oc(c([H])5)c(O4)c(c(c([H])5)1)C(C([H])([H])2)(C([H])43)C(O[H])(C([H])([H])C([H])([H])C(=O)3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1 M END