Mol:COX00056
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
− | 4140 | + | 4140 |
− | CDK 9/16/09,17:7 | + | CDK 9/16/09,17:7 |
− | + | ||
− | 50 53 0 0 0 0 0 0 0 0999 V2000 | + | 50 53 0 0 0 0 0 0 0 0999 V2000 |
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− | 2.8602 3.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8602 3.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2719 0.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2719 0.3117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.2599 -3.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.2599 -3.8785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6000 1.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6000 1.8153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2558 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2558 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 8.1219 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1219 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 6.3739 0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3739 0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1219 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1219 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3898 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3898 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2558 -2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2558 -2.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4798 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4798 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.2719 -3.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.2719 -3.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.1436 0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.1436 0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.6038 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.6038 0.8153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.7398 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.7398 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4798 -2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4798 -2.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.3739 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3739 -4.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4718 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4718 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7320 2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7320 2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8680 1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8680 1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.7282 3.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7282 3.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.0000 2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.0000 2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.7952 -0.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.7952 -0.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 8.3339 -0.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.3339 -0.6472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.4706 0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.4706 0.9386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 6.7748 1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.7748 1.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 5.9766 1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.9766 1.3154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9465 -1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9465 -1.0392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.4474 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.4474 0.2611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 8.6841 1.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 8.6841 1.1054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 7.8399 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 7.8399 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 9.3576 -2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 9.3576 -2.9564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
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− | 5.1357 2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.1357 2.1273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.9337 -4.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.9337 -4.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.2678 2.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.2678 2.6240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.4713 1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4713 1.3321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.2683 1.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.2683 1.3352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 4.3392 3.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.3392 3.2066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 3.9380 3.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.9380 3.8953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.3079 2.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.3079 2.8434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.4619 2.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.4619 2.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 1.6921 1.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.6921 1.7671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
− | 2.8579 4.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8579 4.4286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 |
1 17 2 0 0 0 0 | 1 17 2 0 0 0 0 | ||
2 24 1 0 0 0 0 | 2 24 1 0 0 0 0 | ||
Line 106: | Line 106: | ||
25 48 1 0 0 0 0 | 25 48 1 0 0 0 0 | ||
25 49 1 0 0 0 0 | 25 49 1 0 0 0 0 | ||
− | S SKP | + | S SKP 6 |
− | NAME Methylergonovine | + | NAME Methylergonovine |
+ | ID COX00056 | ||
+ | FORMULA C20H25N3O2 | ||
+ | EXACTMASS 339.194677059 | ||
+ | AVERAGEMASS 339.43152000000003 | ||
+ | SMILES [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2 | ||
M END | M END |
Latest revision as of 20:47, 21 February 2011
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