Mol:PBX00048
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
| − | + | ||
| − | 14 15 0 0 0 0 0 0 0 0999 V2000 | + | 14 15 0 0 0 0 0 0 0 0999 V2000 |
| − | 550.1819 -815.7651 0.0000 C 0 0 0 0 0 | + | 550.1819 -815.7651 0.0000 C 0 0 0 0 0 |
| − | 847.3309 -644.2061 0.0000 C 0 0 0 0 0 | + | 847.3309 -644.2061 0.0000 C 0 0 0 0 0 |
| − | 550.1819-1158.8832 0.0000 C 0 0 0 0 0 | + | 550.1819-1158.8832 0.0000 C 0 0 0 0 0 |
| − | 847.3309-1330.4421 0.0000 C 0 0 0 0 0 | + | 847.3309-1330.4421 0.0000 C 0 0 0 0 0 |
| − | 1144.4799-1158.8832 0.0000 C 0 0 0 0 0 | + | 1144.4799-1158.8832 0.0000 C 0 0 0 0 0 |
| − | 1144.4799 -815.7651 0.0000 C 0 0 0 0 0 | + | 1144.4799 -815.7651 0.0000 C 0 0 0 0 0 |
| − | 1470.8046 -709.7358 0.0000 C 0 0 0 0 0 | + | 1470.8046 -709.7358 0.0000 C 0 0 0 0 0 |
| − | 1672.4841 -987.3242 0.0000 C 0 0 0 0 0 | + | 1672.4841 -987.3242 0.0000 C 0 0 0 0 0 |
| − | 1470.8044-1264.9125 0.0000 N 0 0 0 0 0 | + | 1470.8044-1264.9125 0.0000 N 0 0 0 0 0 |
| − | 1576.8340 -383.4112 0.0000 C 0 0 0 0 0 | + | 1576.8340 -383.4112 0.0000 C 0 0 0 0 0 |
| − | 1347.2434 -128.4246 0.0000 O 0 0 0 0 0 | + | 1347.2434 -128.4246 0.0000 O 0 0 0 0 0 |
| − | 1912.4542 -312.0732 0.0000 H 0 0 0 0 0 | + | 1912.4542 -312.0732 0.0000 H 0 0 0 0 0 |
| − | 847.3309 -301.0880 0.0000 O 0 0 0 0 0 | + | 847.3309 -301.0880 0.0000 O 0 0 0 0 0 |
| − | 550.1819 -129.5290 0.0000 C 0 0 0 0 0 | + | 550.1819 -129.5290 0.0000 C 0 0 0 0 0 |
| − | 1 2 2 0 0 0 | + | 1 2 2 0 0 0 |
| − | 1 3 1 0 0 0 | + | 1 3 1 0 0 0 |
| − | 2 6 1 0 0 0 | + | 2 6 1 0 0 0 |
| − | 2 13 1 0 0 0 | + | 2 13 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 |
| − | 5 9 1 0 0 0 | + | 5 9 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 |
| − | 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 2 0 0 0 | + | 10 11 2 0 0 0 |
| − | 10 12 1 0 0 0 | + | 10 12 1 0 0 0 |
| − | 13 14 1 0 0 0 | + | 13 14 1 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME 4-methoxy-1H-indole-3-carbaldehyde | + | NAME 4-methoxy-1H-indole-3-carbaldehyde |
| + | ID PBX00048 | ||
| + | FORMULA C10H9NO2 | ||
| + | EXACTMASS 175.063328537 | ||
| + | AVERAGEMASS 175.184 | ||
| + | SMILES COc(c2)c(c(cc2)1)c(C([H])=O)cn1 | ||
M END | M END | ||
Latest revision as of 20:48, 21 February 2011
OpenBabel10130914012D 14 15 0 0 0 0 0 0 0 0999 V2000 550.1819 -815.7651 0.0000 C 0 0 0 0 0 847.3309 -644.2061 0.0000 C 0 0 0 0 0 550.1819-1158.8832 0.0000 C 0 0 0 0 0 847.3309-1330.4421 0.0000 C 0 0 0 0 0 1144.4799-1158.8832 0.0000 C 0 0 0 0 0 1144.4799 -815.7651 0.0000 C 0 0 0 0 0 1470.8046 -709.7358 0.0000 C 0 0 0 0 0 1672.4841 -987.3242 0.0000 C 0 0 0 0 0 1470.8044-1264.9125 0.0000 N 0 0 0 0 0 1576.8340 -383.4112 0.0000 C 0 0 0 0 0 1347.2434 -128.4246 0.0000 O 0 0 0 0 0 1912.4542 -312.0732 0.0000 H 0 0 0 0 0 847.3309 -301.0880 0.0000 O 0 0 0 0 0 550.1819 -129.5290 0.0000 C 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 6 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 S SKP 6 NAME 4-methoxy-1H-indole-3-carbaldehyde ID PBX00048 FORMULA C10H9NO2 EXACTMASS 175.063328537 AVERAGEMASS 175.184 SMILES COc(c2)c(c(cc2)1)c(C([H])=O)cn1 M END
