Mol:PBX00013
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
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| − | 22 22 0 0 0 0 0 0 0 0999 V2000 | + | 22 22 0 0 0 0 0 0 0 0999 V2000 |
| − | 1365.7786 -761.3304 0.0000 C 0 0 0 0 0 | + | 1365.7786 -761.3304 0.0000 C 0 0 0 0 0 |
| − | 1365.7786 -947.0532 0.0000 C 0 0 0 0 0 | + | 1365.7786 -947.0532 0.0000 C 0 0 0 0 0 |
| − | 1204.9380-1039.9146 0.0000 C 0 0 0 0 0 | + | 1204.9380-1039.9146 0.0000 C 0 0 0 0 0 |
| − | 1044.0973 -947.0532 0.0000 C 0 0 0 0 0 | + | 1044.0973 -947.0532 0.0000 C 0 0 0 0 0 |
| − | 1044.0973 -761.3304 0.0000 C 0 0 0 0 0 | + | 1044.0973 -761.3304 0.0000 C 0 0 0 0 0 |
| − | 1204.9380 -668.4690 0.0000 C 0 0 0 0 0 | + | 1204.9380 -668.4690 0.0000 C 0 0 0 0 0 |
| − | 1204.9380 -482.7462 0.0000 C 0 0 0 0 0 | + | 1204.9380 -482.7462 0.0000 C 0 0 0 0 0 |
| − | 1044.0973 -389.8848 0.0000 C 0 0 0 0 0 | + | 1044.0973 -389.8848 0.0000 C 0 0 0 0 0 |
| − | 1044.0973 -204.1620 0.0000 C 0 0 0 0 0 | + | 1044.0973 -204.1620 0.0000 C 0 0 0 0 0 |
| − | 883.2567 -111.3006 0.0000 O 0 0 0 0 0 | + | 883.2567 -111.3006 0.0000 O 0 0 0 0 0 |
| − | 1204.9380 -111.3004 0.0000 O 0 0 0 0 0 | + | 1204.9380 -111.3004 0.0000 O 0 0 0 0 0 |
| − | 1365.7787 -204.1620 0.0000 C 0 0 0 0 0 | + | 1365.7787 -204.1620 0.0000 C 0 0 0 0 0 |
| − | 1526.6194 -111.3004 0.0000 C 0 0 0 0 0 | + | 1526.6194 -111.3004 0.0000 C 0 0 0 0 0 |
| − | 1687.4601 -204.1617 0.0000 N 0 0 0 0 0 | + | 1687.4601 -204.1617 0.0000 N 0 0 0 0 0 |
| − | 1594.5986 -365.0025 0.0000 C 0 0 0 0 0 | + | 1594.5986 -365.0025 0.0000 C 0 0 0 0 0 |
| − | 1780.3213 -43.3212 0.0000 C 0 0 0 0 0 | + | 1780.3213 -43.3212 0.0000 C 0 0 0 0 0 |
| − | 1848.3007 -297.0233 0.0000 C 0 0 0 0 0 | + | 1848.3007 -297.0233 0.0000 C 0 0 0 0 0 |
| − | 1204.9379-1225.6375 0.0000 O 0 0 0 0 0 | + | 1204.9379-1225.6375 0.0000 O 0 0 0 0 0 |
| − | 1526.6193-1039.9146 0.0000 O 0 0 0 0 0 | + | 1526.6193-1039.9146 0.0000 O 0 0 0 0 0 |
| − | 1687.4600 -947.0532 0.0000 C 0 0 0 0 0 | + | 1687.4600 -947.0532 0.0000 C 0 0 0 0 0 |
| − | 883.2566-1039.9146 0.0000 O 0 0 0 0 0 | + | 883.2566-1039.9146 0.0000 O 0 0 0 0 0 |
| − | 722.4160 -947.0532 0.0000 C 0 0 0 0 0 | + | 722.4160 -947.0532 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 |
| − | 2 19 1 0 0 0 | + | 2 19 1 0 0 0 |
| − | 3 4 1 0 0 0 | + | 3 4 1 0 0 0 |
| − | 3 18 1 0 0 0 | + | 3 18 1 0 0 0 |
| − | 4 5 2 0 0 0 | + | 4 5 2 0 0 0 |
| − | 4 21 1 0 0 0 | + | 4 21 1 0 0 0 |
| − | 5 6 1 0 0 0 | + | 5 6 1 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 |
| − | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
| − | 9 10 2 0 0 0 | + | 9 10 2 0 0 0 |
| − | 9 11 1 0 0 0 | + | 9 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 |
| − | 13 14 1 0 0 0 | + | 13 14 1 0 0 0 |
| − | 14 15 1 0 0 0 | + | 14 15 1 0 0 0 |
| − | 14 16 1 0 0 0 | + | 14 16 1 0 0 0 |
| − | 14 17 1 0 0 0 | + | 14 17 1 0 0 0 |
| − | 19 20 1 0 0 0 | + | 19 20 1 0 0 0 |
| − | 21 22 1 0 0 0 | + | 21 22 1 0 0 0 |
| − | M CHG 1 14 1 | + | M CHG 1 14 1 |
| − | S SKP | + | S SKP 6 |
| − | NAME Sinapoylcholine | + | NAME Sinapoylcholine |
| + | ID PBX00013 | ||
| + | FORMULA C16H24NO5 | ||
| + | EXACTMASS 310.16544788299996 | ||
| + | AVERAGEMASS 310.3655 | ||
| + | SMILES COc(c1)c(O)c(OC)cc(C=CC(=O)OCCN(C)(C)C)1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 22 22 0 0 0 0 0 0 0 0999 V2000 1365.7786 -761.3304 0.0000 C 0 0 0 0 0 1365.7786 -947.0532 0.0000 C 0 0 0 0 0 1204.9380-1039.9146 0.0000 C 0 0 0 0 0 1044.0973 -947.0532 0.0000 C 0 0 0 0 0 1044.0973 -761.3304 0.0000 C 0 0 0 0 0 1204.9380 -668.4690 0.0000 C 0 0 0 0 0 1204.9380 -482.7462 0.0000 C 0 0 0 0 0 1044.0973 -389.8848 0.0000 C 0 0 0 0 0 1044.0973 -204.1620 0.0000 C 0 0 0 0 0 883.2567 -111.3006 0.0000 O 0 0 0 0 0 1204.9380 -111.3004 0.0000 O 0 0 0 0 0 1365.7787 -204.1620 0.0000 C 0 0 0 0 0 1526.6194 -111.3004 0.0000 C 0 0 0 0 0 1687.4601 -204.1617 0.0000 N 0 0 0 0 0 1594.5986 -365.0025 0.0000 C 0 0 0 0 0 1780.3213 -43.3212 0.0000 C 0 0 0 0 0 1848.3007 -297.0233 0.0000 C 0 0 0 0 0 1204.9379-1225.6375 0.0000 O 0 0 0 0 0 1526.6193-1039.9146 0.0000 O 0 0 0 0 0 1687.4600 -947.0532 0.0000 C 0 0 0 0 0 883.2566-1039.9146 0.0000 O 0 0 0 0 0 722.4160 -947.0532 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 2 19 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 M CHG 1 14 1 S SKP 6 NAME Sinapoylcholine ID PBX00013 FORMULA C16H24NO5 EXACTMASS 310.16544788299996 AVERAGEMASS 310.3655 SMILES COc(c1)c(O)c(OC)cc(C=CC(=O)OCCN(C)(C)C)1 M END
