Mol:COX00085
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 41693 | + | 41693 |
− | CDK 9/16/09,17:13 | + | CDK 9/16/09,17:13 |
− | + | ||
− | 57 59 0 0 0 0 0 0 0 0999 V2000 | + | 57 59 0 0 0 0 0 0 0 0999 V2000 |
− | 3.9430 -3.8004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9430 -3.8004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5000 2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5000 2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0000 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0000 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0000 -0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 -0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5000 2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5000 2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1340 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1340 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8660 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8660 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1340 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1340 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.8660 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8660 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0000 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1340 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1340 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5000 3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5000 3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1340 -3.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1340 -3.2126 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 |
− | 4.0000 4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0000 4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3250 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3250 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9219 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9219 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5234 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5234 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4766 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4766 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0781 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0781 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5234 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5234 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9219 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9219 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.0781 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.0781 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4766 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4766 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.3923 2.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.3923 2.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.0826 2.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.0826 2.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6106 -1.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6106 -1.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2121 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2121 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5234 -2.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5234 -2.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.9219 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.9219 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9749 4.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9749 4.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9749 3.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9749 3.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6900 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6900 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6900 3.5564 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 |
− | 2.5369 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5369 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5369 5.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5369 5.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.6900 5.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.6900 5.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4631 4.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4631 4.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.3100 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3100 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.3100 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.3100 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.7353 -3.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.7353 -3.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1200 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1200 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2695 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2695 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9984 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9984 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 19 1 0 0 0 0 | 1 19 1 0 0 0 0 | ||
1 27 1 0 0 0 0 | 1 27 1 0 0 0 0 | ||
Line 119: | Line 119: | ||
26 56 1 0 0 0 0 | 26 56 1 0 0 0 0 | ||
27 57 1 0 0 0 0 | 27 57 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Sufentanil | + | NAME Sufentanil |
+ | ID COX00085 | ||
+ | FORMULA C22H30N2O2S | ||
+ | EXACTMASS 386.202798904 | ||
+ | AVERAGEMASS 386.5518800000001 | ||
+ | SMILES [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1 | ||
M END | M END |
Latest revision as of 20:48, 21 February 2011
41693 CDK 9/16/09,17:13 57 59 0 0 0 0 0 0 0 0999 V2000 3.9430 -3.8004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -3.2126 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 4.0000 4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -3.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -4.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.6797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 1.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -0.7952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 2.7640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 2.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 -1.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5234 -2.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 4.2840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 3.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 3.5564 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 2.5369 3.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5369 5.0615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 5.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4631 4.4415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 3.5564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.7504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 -3.6088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1200 2.1534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 -5.2531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 S SKP 6 NAME Sufentanil ID COX00085 FORMULA C22H30N2O2S EXACTMASS 386.202798904 AVERAGEMASS 386.5518800000001 SMILES [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1 M END