Mol:COX00012
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 8944 | + | 8944 |
− | CDK 9/16/09,16:58 | + | CDK 9/16/09,16:58 |
− | + | ||
− | 54 56 0 0 0 0 0 0 0 0999 V2000 | + | 54 56 0 0 0 0 0 0 0 0999 V2000 |
− | 3.5000 3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6736 4.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6736 4.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 0.7698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 0.7698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 -4.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 -4.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8660 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8660 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.8660 1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.8660 1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7660 3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7660 3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5000 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5000 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5924 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5924 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7057 3.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7057 3.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3584 5.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3584 5.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4718 3.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4718 3.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2981 4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2981 4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0000 4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0000 4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2679 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2679 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0000 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0000 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2679 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2679 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1340 -3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1340 -3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5234 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5234 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9219 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9219 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0781 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0781 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4766 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4766 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9219 0.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9219 0.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5234 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5234 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.4766 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.4766 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0781 0.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0781 0.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6106 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6106 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.2121 -0.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.2121 -0.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5234 -0.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5234 -0.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9219 -0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9219 -0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0098 4.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0098 4.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8134 2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8134 2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.2508 5.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.2508 5.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0544 3.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0544 3.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7731 5.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7731 5.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8923 5.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8923 5.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5826 4.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5826 4.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5369 -1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5369 -1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7310 -1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7310 -1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 5.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 5.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.3800 4.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.3800 4.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 3.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 3.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5369 -3.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5369 -3.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.7310 -3.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.7310 -3.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6709 -5.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6709 -5.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5970 -5.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5970 -5.0402 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 20 1 0 0 0 0 | 1 20 1 0 0 0 0 | ||
Line 113: | Line 113: | ||
25 26 1 0 0 0 0 | 25 26 1 0 0 0 0 | ||
25 52 1 0 0 0 0 | 25 52 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Anileridine | + | NAME Anileridine |
+ | ID COX00012 | ||
+ | FORMULA C22H28N2O2 | ||
+ | EXACTMASS 352.21507815 | ||
+ | AVERAGEMASS 352.4700000000001 | ||
+ | SMILES [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(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 20:46, 21 February 2011
8944 CDK 9/16/09,16:58 54 56 0 0 0 0 0 0 0 0999 V2000 3.5000 3.6358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 4.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.7698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -4.7302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 2.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 2.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 1.2698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 3.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7057 3.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3584 5.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4718 3.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 4.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -2.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2679 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -3.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 2.8524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 2.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4766 1.3775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 0.6872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -0.1225 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 -0.8128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -0.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 -0.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 4.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8134 2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 5.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0544 3.5013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7731 5.0967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 5.1124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 4.7139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 4.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 3.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -3.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -3.5402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 -5.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -5.0402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 26 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 40 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 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 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 S SKP 6 NAME Anileridine ID COX00012 FORMULA C22H28N2O2 EXACTMASS 352.21507815 AVERAGEMASS 352.4700000000001 SMILES [H]N([H])c(c([H])3)c([H])c([H])c(c([H])3)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])C([H])([H])[H])(c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1 M END