Mol:PBX00006
From Metabolomics.JP
(Difference between revisions)
Line 1: | Line 1: | ||
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− | OpenBabel10130914012D | + | OpenBabel10130914012D |
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− | 16 16 0 0 0 0 0 0 0 0999 V2000 | + | 16 16 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 |
− | 1490.3972-1410.8052 0.0000 O 0 0 0 0 0 | + | 1490.3972-1410.8052 0.0000 O 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 |
− | 3 16 1 0 0 0 | + | 3 16 1 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 4-Hydroxybenzoylcholine | + | NAME 4-Hydroxybenzoylcholine |
+ | ID PBX00006 | ||
+ | FORMULA C12H18NO3 | ||
+ | EXACTMASS 224.128668447 | ||
+ | AVERAGEMASS 224.27626 | ||
+ | SMILES Oc(c1)ccc(c1)C(=O)OCCN(C)(C)C | ||
M END | M END |
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 16 16 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 1490.3972-1410.8052 0.0000 O 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 3 16 1 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 4-Hydroxybenzoylcholine ID PBX00006 FORMULA C12H18NO3 EXACTMASS 224.128668447 AVERAGEMASS 224.27626 SMILES Oc(c1)ccc(c1)C(=O)OCCN(C)(C)C M END