Mol:PBX00047
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 14 16 0 0 0 0 0 0 0 0999 V2000 | + | 14 16 0 0 0 0 0 0 0 0999 V2000 |
| − | 684.8480-1279.9230 0.0000 C 0 0 0 0 0 | + | 684.8480-1279.9230 0.0000 C 0 0 0 0 0 |
| − | 396.6542-1113.5341 0.0000 C 0 0 0 0 0 | + | 396.6542-1113.5341 0.0000 C 0 0 0 0 0 |
| − | 396.6542 -780.7563 0.0000 C 0 0 0 0 0 | + | 396.6542 -780.7563 0.0000 C 0 0 0 0 0 |
| − | 973.0421-1113.5341 0.0000 C 0 0 0 0 0 | + | 973.0421-1113.5341 0.0000 C 0 0 0 0 0 |
| − | 973.0421 -780.7563 0.0000 C 0 0 0 0 0 | + | 973.0421 -780.7563 0.0000 C 0 0 0 0 0 |
| − | 684.8481 -614.3675 0.0000 C 0 0 0 0 0 | + | 684.8481 -614.3675 0.0000 C 0 0 0 0 0 |
| − | 1220.3441 -558.0847 0.0000 C 0 0 0 0 0 | + | 1220.3441 -558.0847 0.0000 C 0 0 0 0 0 |
| − | 1084.9912 -254.0770 0.0000 C 0 0 0 0 0 | + | 1084.9912 -254.0770 0.0000 C 0 0 0 0 0 |
| − | 754.0366 -288.8617 0.0000 N 0 0 0 0 0 | + | 754.0366 -288.8617 0.0000 N 0 0 0 0 0 |
| − | 1545.8499 -627.2731 0.0000 C 0 0 0 0 0 | + | 1545.8499 -627.2731 0.0000 C 0 0 0 0 0 |
| − | 1793.1519 -404.6014 0.0000 S 0 0 0 0 0 | + | 1793.1519 -404.6014 0.0000 S 0 0 0 0 0 |
| − | 2081.3457 -570.9905 0.0000 C 0 0 0 0 0 | + | 2081.3457 -570.9905 0.0000 C 0 0 0 0 0 |
| − | 2012.1573 -896.4960 0.0000 C 0 0 0 0 0 | + | 2012.1573 -896.4960 0.0000 C 0 0 0 0 0 |
| − | 1681.2026 -931.2807 0.0000 N 0 0 0 0 0 | + | 1681.2026 -931.2807 0.0000 N 0 0 0 0 0 |
| − | 1 2 1 0 0 0 | + | 1 2 1 0 0 0 |
| − | 1 4 2 0 0 0 | + | 1 4 2 0 0 0 |
| − | 2 3 2 0 0 0 | + | 2 3 2 0 0 0 |
| − | 3 6 1 0 0 0 | + | 3 6 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 |
| − | 5 7 1 0 0 0 | + | 5 7 1 0 0 0 |
| − | 6 9 1 0 0 0 | + | 6 9 1 0 0 0 |
| − | 7 8 2 0 0 0 | + | 7 8 2 0 0 0 |
| − | 7 10 1 0 0 0 | + | 7 10 1 0 0 0 |
| − | 8 9 1 0 0 0 | + | 8 9 1 0 0 0 |
| − | 10 11 1 0 0 0 | + | 10 11 1 0 0 0 |
| − | 10 14 2 0 0 0 | + | 10 14 2 0 0 0 |
| − | 11 12 1 0 0 0 | + | 11 12 1 0 0 0 |
| − | 12 13 2 0 0 0 | + | 12 13 2 0 0 0 |
| − | 13 14 1 0 0 0 | + | 13 14 1 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME Camalexin | + | NAME Camalexin |
| + | ID PBX00047 | ||
| + | FORMULA C11H8N2S | ||
| + | EXACTMASS 200.040818956 | ||
| + | AVERAGEMASS 200.2607 | ||
| + | SMILES c(c3)cc(n2)c(c3)c(c2)c(n1)scc1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 14 16 0 0 0 0 0 0 0 0999 V2000 684.8480-1279.9230 0.0000 C 0 0 0 0 0 396.6542-1113.5341 0.0000 C 0 0 0 0 0 396.6542 -780.7563 0.0000 C 0 0 0 0 0 973.0421-1113.5341 0.0000 C 0 0 0 0 0 973.0421 -780.7563 0.0000 C 0 0 0 0 0 684.8481 -614.3675 0.0000 C 0 0 0 0 0 1220.3441 -558.0847 0.0000 C 0 0 0 0 0 1084.9912 -254.0770 0.0000 C 0 0 0 0 0 754.0366 -288.8617 0.0000 N 0 0 0 0 0 1545.8499 -627.2731 0.0000 C 0 0 0 0 0 1793.1519 -404.6014 0.0000 S 0 0 0 0 0 2081.3457 -570.9905 0.0000 C 0 0 0 0 0 2012.1573 -896.4960 0.0000 C 0 0 0 0 0 1681.2026 -931.2807 0.0000 N 0 0 0 0 0 1 2 1 0 0 0 1 4 2 0 0 0 2 3 2 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 S SKP 6 NAME Camalexin ID PBX00047 FORMULA C11H8N2S EXACTMASS 200.040818956 AVERAGEMASS 200.2607 SMILES c(c3)cc(n2)c(c3)c(c2)c(n1)scc1 M END
