Mol:COX00086
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 5323 | + | 5323 |
− | CDK 9/16/09,17:13 | + | CDK 9/16/09,17:13 |
− | + | ||
− | 35 36 0 0 0 0 0 0 0 0999 V2000 | + | 35 36 0 0 0 0 0 0 0 0999 V2000 |
− | 6.0010 -0.9400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0010 -0.9400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5010 -0.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5010 -0.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.5010 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.5010 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5991 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5991 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.3312 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.3312 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5991 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5991 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5369 1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5369 1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.4651 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.4651 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.1350 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1350 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7331 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7331 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4030 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4030 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7331 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7331 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.5991 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.5991 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.4651 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.4651 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.4651 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.4651 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.1972 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.1972 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6719 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6719 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2690 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2690 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.5369 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.5369 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.0021 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.0021 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.1551 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.1551 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.7751 1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.7751 1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.5072 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5072 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.7341 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.7341 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.8872 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.8872 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 2 2 0 0 0 0 | 1 2 2 0 0 0 0 | ||
1 3 2 0 0 0 0 | 1 3 2 0 0 0 0 | ||
Line 74: | Line 74: | ||
21 34 1 0 0 0 0 | 21 34 1 0 0 0 0 | ||
21 35 1 0 0 0 0 | 21 35 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Sulfadimethoxine | + | NAME Sulfadimethoxine |
+ | ID COX00086 | ||
+ | FORMULA C12H14N4O4S | ||
+ | EXACTMASS 310.073575646 | ||
+ | AVERAGEMASS 310.33011999999997 | ||
+ | SMILES [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1 | ||
M END | M END |
Latest revision as of 20:48, 21 February 2011
5323 CDK 9/16/09,17:13 35 36 0 0 0 0 0 0 0 0999 V2000 6.0010 -0.9400 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -0.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 -1.8060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -1.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0021 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1551 2.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7751 1.5231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5072 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7341 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8872 -0.4031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 S SKP 6 NAME Sulfadimethoxine ID COX00086 FORMULA C12H14N4O4S EXACTMASS 310.073575646 AVERAGEMASS 310.33011999999997 SMILES [H]C([H])([H])Oc(n2)nc(c([H])c(OC([H])([H])[H])2)N([H])S(=O)(=O)c(c([H])1)c([H])c([H])c(N([H])[H])c([H])1 M END