Mol:PBX00007
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
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| − | 15 15 0 0 0 0 0 0 0 0999 V2000 | + | 15 15 0 0 0 0 0 0 0 0999 V2000 |
| − | 1406.4657 -974.6842 0.0000 C 0 0 0 0 0 | + | 1406.4657 -974.6842 0.0000 C 0 0 0 0 0 |
| − | 1490.3972-1120.0579 0.0000 C 0 0 0 0 0 | + | 1490.3972-1120.0579 0.0000 C 0 0 0 0 0 |
| − | 1406.4657-1265.4315 0.0000 C 0 0 0 0 0 | + | 1406.4657-1265.4315 0.0000 C 0 0 0 0 0 |
| − | 1238.6027-1265.4315 0.0000 C 0 0 0 0 0 | + | 1238.6027-1265.4315 0.0000 C 0 0 0 0 0 |
| − | 1154.6711-1120.0579 0.0000 C 0 0 0 0 0 | + | 1154.6711-1120.0579 0.0000 C 0 0 0 0 0 |
| − | 1238.6027 -974.6842 0.0000 C 0 0 0 0 0 | + | 1238.6027 -974.6842 0.0000 C 0 0 0 0 0 |
| − | 1154.6711 -829.3105 0.0000 C 0 0 0 0 0 | + | 1154.6711 -829.3105 0.0000 C 0 0 0 0 0 |
| − | 986.8081 -829.3105 0.0000 O 0 0 0 0 0 | + | 986.8081 -829.3105 0.0000 O 0 0 0 0 0 |
| − | 1238.6027 -683.9368 0.0000 O 0 0 0 0 0 | + | 1238.6027 -683.9368 0.0000 O 0 0 0 0 0 |
| − | 1406.4657 -683.9368 0.0000 C 0 0 0 0 0 | + | 1406.4657 -683.9368 0.0000 C 0 0 0 0 0 |
| − | 1490.3972 -538.5631 0.0000 C 0 0 0 0 0 | + | 1490.3972 -538.5631 0.0000 C 0 0 0 0 0 |
| − | 1658.2603 -538.5630 0.0000 N 0 0 0 0 0 | + | 1658.2603 -538.5630 0.0000 N 0 0 0 0 0 |
| − | 1658.2603 -706.4261 0.0000 C 0 0 0 0 0 | + | 1658.2603 -706.4261 0.0000 C 0 0 0 0 0 |
| − | 1658.2601 -370.7000 0.0000 C 0 0 0 0 0 | + | 1658.2601 -370.7000 0.0000 C 0 0 0 0 0 |
| − | 1826.1233 -538.5630 0.0000 C 0 0 0 0 0 | + | 1826.1233 -538.5630 0.0000 C 0 0 0 0 0 |
| − | 1 2 2 0 0 0 | + | 1 2 2 0 0 0 |
| − | 1 6 1 0 0 0 | + | 1 6 1 0 0 0 |
| − | 2 3 1 0 0 0 | + | 2 3 1 0 0 0 |
| − | 3 4 2 0 0 0 | + | 3 4 2 0 0 0 |
| − | 4 5 1 0 0 0 | + | 4 5 1 0 0 0 |
| − | 5 6 2 0 0 0 | + | 5 6 2 0 0 0 |
| − | 6 7 1 0 0 0 | + | 6 7 1 0 0 0 |
| − | 7 8 2 0 0 0 | + | 7 8 2 0 0 0 |
| − | 7 9 1 0 0 0 | + | 7 9 1 0 0 0 |
| − | 9 10 1 0 0 0 | + | 9 10 1 0 0 0 |
| − | 10 11 1 0 0 0 | + | 10 11 1 0 0 0 |
| − | 11 12 1 0 0 0 | + | 11 12 1 0 0 0 |
| − | 12 13 1 0 0 0 | + | 12 13 1 0 0 0 |
| − | 12 14 1 0 0 0 | + | 12 14 1 0 0 0 |
| − | 12 15 1 0 0 0 | + | 12 15 1 0 0 0 |
| − | M CHG 1 12 1 | + | M CHG 1 12 1 |
| − | S SKP | + | S SKP 6 |
| − | NAME Benzoylcholine | + | NAME Benzoylcholine |
| + | ID PBX00007 | ||
| + | FORMULA C12H18NO2 | ||
| + | EXACTMASS 208.13375382499999 | ||
| + | AVERAGEMASS 208.27686 | ||
| + | SMILES CN(C)(C)CCOC(=O)c(c1)cccc1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 15 15 0 0 0 0 0 0 0 0999 V2000 1406.4657 -974.6842 0.0000 C 0 0 0 0 0 1490.3972-1120.0579 0.0000 C 0 0 0 0 0 1406.4657-1265.4315 0.0000 C 0 0 0 0 0 1238.6027-1265.4315 0.0000 C 0 0 0 0 0 1154.6711-1120.0579 0.0000 C 0 0 0 0 0 1238.6027 -974.6842 0.0000 C 0 0 0 0 0 1154.6711 -829.3105 0.0000 C 0 0 0 0 0 986.8081 -829.3105 0.0000 O 0 0 0 0 0 1238.6027 -683.9368 0.0000 O 0 0 0 0 0 1406.4657 -683.9368 0.0000 C 0 0 0 0 0 1490.3972 -538.5631 0.0000 C 0 0 0 0 0 1658.2603 -538.5630 0.0000 N 0 0 0 0 0 1658.2603 -706.4261 0.0000 C 0 0 0 0 0 1658.2601 -370.7000 0.0000 C 0 0 0 0 0 1826.1233 -538.5630 0.0000 C 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M CHG 1 12 1 S SKP 6 NAME Benzoylcholine ID PBX00007 FORMULA C12H18NO2 EXACTMASS 208.13375382499999 AVERAGEMASS 208.27686 SMILES CN(C)(C)CCOC(=O)c(c1)cccc1 M END
