Mol:COX00004
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 441185 | + | 441185 |
− | CDK 9/16/09,16:56 | + | CDK 9/16/09,16:56 |
− | + | ||
− | 58 61 0 0 0 0 0 0 0 0999 V2000 | + | 58 61 0 0 0 0 0 0 0 0999 V2000 |
− | 7.1962 -3.7979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -3.7979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 4.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 4.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.7224 -4.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7224 -4.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 1.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 1.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 2.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 2.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 -1.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -1.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4641 2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4641 2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7321 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7321 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5981 2.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5981 2.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 2.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 2.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.1962 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.1962 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8660 3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8660 3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0622 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.0622 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.0622 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3301 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3301 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9561 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9561 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4362 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4362 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9561 -3.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9561 -3.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4362 -3.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4362 -3.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.8622 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.8622 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.8622 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.8622 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5301 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5301 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.5301 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.5301 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.7263 -3.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.7263 -3.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.5942 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.5942 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9966 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9966 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1995 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1995 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.0747 2.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.0747 2.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.6762 2.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6762 2.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.1215 1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1215 1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.5200 0.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5200 0.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9966 3.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9966 3.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.1995 3.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1995 3.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.5422 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.5422 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.9407 0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.9407 0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.1181 -0.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.1181 -0.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.7195 -0.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.7195 -0.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.6540 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.6540 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.2554 2.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2554 2.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.4082 -0.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.4082 -0.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.8067 -0.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8067 -0.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.0781 4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.0781 4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.4766 3.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.4766 3.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9490 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9490 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4434 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4434 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.9490 -4.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.9490 -4.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4434 -4.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4434 -4.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 10.3979 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 10.3979 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 4.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 4.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9944 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9944 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9944 -3.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9944 -3.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.9022 -3.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.9022 -3.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 12.1324 -3.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 12.1324 -3.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 11.2863 -2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 11.2863 -2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 18 1 0 0 0 0 | 1 18 1 0 0 0 0 | ||
1 19 1 0 0 0 0 | 1 19 1 0 0 0 0 | ||
Line 122: | Line 122: | ||
29 57 1 0 0 0 0 | 29 57 1 0 0 0 0 | ||
29 58 1 0 0 0 0 | 29 58 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Acetophenazine | + | NAME Acetophenazine |
+ | ID COX00004 | ||
+ | FORMULA C23H29N3O2S | ||
+ | EXACTMASS 411.198047877 | ||
+ | AVERAGEMASS 411.56138 | ||
+ | SMILES [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1 | ||
M END | M END |
Latest revision as of 20:46, 21 February 2011
441185 CDK 9/16/09,16:56 58 61 0 0 0 0 0 0 0 0999 V2000 7.1962 -3.7979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7224 -4.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 1.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 2.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -1.7979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 2.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 1.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 2.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 2.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -0.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -1.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9561 -3.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -3.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8622 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -3.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7263 -3.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5942 -3.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 0.2271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0747 2.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6762 2.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1215 1.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.6195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 3.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 3.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -0.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 -0.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 2.1195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.2153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8067 -0.9056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0781 4.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 3.5944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 -4.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -4.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3979 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 -3.6308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9022 -3.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1324 -3.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2863 -2.7873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 28 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 S SKP 6 NAME Acetophenazine ID COX00004 FORMULA C23H29N3O2S EXACTMASS 411.198047877 AVERAGEMASS 411.56138 SMILES [H]OC([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])N(C([H])([H])4)C([H])([H])C([H])([H])C([H])([H])N(c32)c(c([H])1)c(Sc(c([H])c([H])c([H])c([H])3)2)c([H])c(C(=O)C([H])([H])[H])c([H])1 M END