Mol:PBX00009
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 15 15 0 0 0 0 0 0 0 0999 V2000 | + | 15 15 0 0 0 0 0 0 0 0999 V2000 |
| − | 809.8823-1301.2131 0.0000 C 0 0 0 0 0 | + | 809.8823-1301.2131 0.0000 C 0 0 0 0 0 |
| − | 576.5097-1166.4755 0.0000 C 0 0 0 0 0 | + | 576.5097-1166.4755 0.0000 C 0 0 0 0 0 |
| − | 576.5097 -896.9999 0.0000 N 0 0 0 0 0 | + | 576.5097 -896.9999 0.0000 N 0 0 0 0 0 |
| − | 809.8823 -762.2624 0.0000 C 0 0 0 0 0 | + | 809.8823 -762.2624 0.0000 C 0 0 0 0 0 |
| − | 1043.2549 -897.0000 0.0000 C 0 0 0 0 0 | + | 1043.2549 -897.0000 0.0000 C 0 0 0 0 0 |
| − | 1043.2549-1166.4755 0.0000 C 0 0 0 0 0 | + | 1043.2549-1166.4755 0.0000 C 0 0 0 0 0 |
| − | 1276.6274 -762.2624 0.0000 C 0 0 0 0 0 | + | 1276.6274 -762.2624 0.0000 C 0 0 0 0 0 |
| − | 1276.6274 -492.7869 0.0000 O 0 0 0 0 0 | + | 1276.6274 -492.7869 0.0000 O 0 0 0 0 0 |
| − | 1510.0000 -897.0001 0.0000 O 0 0 0 0 0 | + | 1510.0000 -897.0001 0.0000 O 0 0 0 0 0 |
| − | 1743.3724 -762.2624 0.0000 C 0 0 0 0 0 | + | 1743.3724 -762.2624 0.0000 C 0 0 0 0 0 |
| − | 1976.7449 -897.0001 0.0000 C 0 0 0 0 0 | + | 1976.7449 -897.0001 0.0000 C 0 0 0 0 0 |
| − | 2210.1174 -762.2624 0.0000 N 0 0 0 0 0 | + | 2210.1174 -762.2624 0.0000 N 0 0 0 0 0 |
| − | 2075.3799 -528.8900 0.0000 C 0 0 0 0 0 | + | 2075.3799 -528.8900 0.0000 C 0 0 0 0 0 |
| − | 2344.8552 -995.6349 0.0000 C 0 0 0 0 0 | + | 2344.8552 -995.6349 0.0000 C 0 0 0 0 0 |
| − | 2443.4900 -627.5247 0.0000 C 0 0 0 0 0 | + | 2443.4900 -627.5247 0.0000 C 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 1 6 2 0 0 0 | + | 1 6 2 0 0 0 |
| − | 2 3 2 0 0 0 | + | 2 3 2 0 0 0 |
| − | 3 4 1 0 0 0 | + | 3 4 1 0 0 0 |
| − | 4 5 2 0 0 0 | + | 4 5 2 0 0 0 |
| − | 5 6 1 0 0 0 | + | 5 6 1 0 0 0 |
| − | 5 7 1 0 0 0 | + | 5 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 Nicotinoylcholine | + | NAME Nicotinoylcholine |
| + | ID PBX00009 | ||
| + | FORMULA C11H17N2O2 | ||
| + | EXACTMASS 209.129002798 | ||
| + | AVERAGEMASS 209.26496 | ||
| + | SMILES CN(C)(C)CCOC(=O)c(c1)cncc1 | ||
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 809.8823-1301.2131 0.0000 C 0 0 0 0 0 576.5097-1166.4755 0.0000 C 0 0 0 0 0 576.5097 -896.9999 0.0000 N 0 0 0 0 0 809.8823 -762.2624 0.0000 C 0 0 0 0 0 1043.2549 -897.0000 0.0000 C 0 0 0 0 0 1043.2549-1166.4755 0.0000 C 0 0 0 0 0 1276.6274 -762.2624 0.0000 C 0 0 0 0 0 1276.6274 -492.7869 0.0000 O 0 0 0 0 0 1510.0000 -897.0001 0.0000 O 0 0 0 0 0 1743.3724 -762.2624 0.0000 C 0 0 0 0 0 1976.7449 -897.0001 0.0000 C 0 0 0 0 0 2210.1174 -762.2624 0.0000 N 0 0 0 0 0 2075.3799 -528.8900 0.0000 C 0 0 0 0 0 2344.8552 -995.6349 0.0000 C 0 0 0 0 0 2443.4900 -627.5247 0.0000 C 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 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 Nicotinoylcholine ID PBX00009 FORMULA C11H17N2O2 EXACTMASS 209.129002798 AVERAGEMASS 209.26496 SMILES CN(C)(C)CCOC(=O)c(c1)cncc1 M END
