Mol:PBX00042
From Metabolomics.JP
(Difference between revisions)
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| − | OpenBabel10130914012D | + | OpenBabel10130914012D |
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| − | 14 15 0 0 0 0 0 0 0 0999 V2000 | + | 14 15 0 0 0 0 0 0 0 0999 V2000 |
| − | 963.1608 -574.3859 0.0000 C 0 0 0 0 0 | + | 963.1608 -574.3859 0.0000 C 0 0 0 0 0 |
| − | 1141.5156 -677.3591 0.0000 C 0 0 0 0 0 | + | 1141.5156 -677.3591 0.0000 C 0 0 0 0 0 |
| − | 1141.5156 -883.3055 0.0000 C 0 0 0 0 0 | + | 1141.5156 -883.3055 0.0000 C 0 0 0 0 0 |
| − | 784.8060 -677.3591 0.0000 C 0 0 0 0 0 | + | 784.8060 -677.3591 0.0000 C 0 0 0 0 0 |
| − | 784.8060 -883.3055 0.0000 C 0 0 0 0 0 | + | 784.8060 -883.3055 0.0000 C 0 0 0 0 0 |
| − | 963.1608 -986.2787 0.0000 C 0 0 0 0 0 | + | 963.1608 -986.2787 0.0000 C 0 0 0 0 0 |
| − | 631.7580-1021.1105 0.0000 C 0 0 0 0 0 | + | 631.7580-1021.1105 0.0000 C 0 0 0 0 0 |
| − | 920.3422-1187.7247 0.0000 N 0 0 0 0 0 | + | 920.3422-1187.7247 0.0000 N 0 0 0 0 0 |
| − | 715.5239-1209.2520 0.0000 C 0 0 0 0 0 | + | 715.5239-1209.2520 0.0000 C 0 0 0 0 0 |
| − | 430.3120 -978.2918 0.0000 C 0 0 0 0 0 | + | 430.3120 -978.2918 0.0000 C 0 0 0 0 0 |
| − | 366.6711 -782.4251 0.0000 O 0 0 0 0 0 | + | 366.6711 -782.4251 0.0000 O 0 0 0 0 0 |
| − | 963.1608 -368.4395 0.0000 O 0 0 0 0 0 | + | 963.1608 -368.4395 0.0000 O 0 0 0 0 0 |
| − | 1141.5156 -265.4663 0.0000 C 0 0 0 0 0 | + | 1141.5156 -265.4663 0.0000 C 0 0 0 0 0 |
| − | 292.5070-1131.3397 0.0000 H 0 0 0 0 0 | + | 292.5070-1131.3397 0.0000 H 0 0 0 0 0 |
| − | 1 2 2 0 0 0 | + | 1 2 2 0 0 0 |
| − | 1 4 1 0 0 0 | + | 1 4 1 0 0 0 |
| − | 1 12 1 0 0 0 | + | 1 12 1 0 0 0 |
| − | 2 3 1 0 0 0 | + | 2 3 1 0 0 0 |
| − | 3 6 2 0 0 0 | + | 3 6 2 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 |
| − | 6 8 1 0 0 0 | + | 6 8 1 0 0 0 |
| − | 7 9 2 0 0 0 | + | 7 9 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 14 1 0 0 0 | + | 10 14 1 0 0 0 |
| − | 12 13 1 0 0 0 | + | 12 13 1 0 0 0 |
| − | S SKP | + | S SKP 6 |
| − | NAME 5-methoxyindole-3-carbaldehyde | + | NAME 5-methoxyindole-3-carbaldehyde |
| + | ID PBX00042 | ||
| + | FORMULA C10H9NO2 | ||
| + | EXACTMASS 175.063328537 | ||
| + | AVERAGEMASS 175.184 | ||
| + | SMILES COc(c2)cc(c(C([H])=O)1)c(c2)nc1 | ||
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 963.1608 -574.3859 0.0000 C 0 0 0 0 0 1141.5156 -677.3591 0.0000 C 0 0 0 0 0 1141.5156 -883.3055 0.0000 C 0 0 0 0 0 784.8060 -677.3591 0.0000 C 0 0 0 0 0 784.8060 -883.3055 0.0000 C 0 0 0 0 0 963.1608 -986.2787 0.0000 C 0 0 0 0 0 631.7580-1021.1105 0.0000 C 0 0 0 0 0 920.3422-1187.7247 0.0000 N 0 0 0 0 0 715.5239-1209.2520 0.0000 C 0 0 0 0 0 430.3120 -978.2918 0.0000 C 0 0 0 0 0 366.6711 -782.4251 0.0000 O 0 0 0 0 0 963.1608 -368.4395 0.0000 O 0 0 0 0 0 1141.5156 -265.4663 0.0000 C 0 0 0 0 0 292.5070-1131.3397 0.0000 H 0 0 0 0 0 1 2 2 0 0 0 1 4 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 3 6 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 12 13 1 0 0 0 S SKP 6 NAME 5-methoxyindole-3-carbaldehyde ID PBX00042 FORMULA C10H9NO2 EXACTMASS 175.063328537 AVERAGEMASS 175.184 SMILES COc(c2)cc(c(C([H])=O)1)c(c2)nc1 M END
