Table 5.
Candidate metabolites identified by EMMF that were used for experimental validation. (A) Candidate mass and name. (B) Ranking of metabolite and number of candidates that matched mass measurement using KEGG. (C) Ranking of metabolite and number of candidates that matched mass measurement using PubChem. (D) The number of reactions that yielded the PROXIMAL operator that yielded each candidate metabolite and the associated number of enzymes that catalyze these reactions. (E) The status of experimental validation.
| (A) Candidate Metabolites |
(B) KEGG |
(C) PubChem |
(D) PROXIMAL |
(E) | ||||
|---|---|---|---|---|---|---|---|---|
| Mass Measurement (Daltons) | Candidate Metabolite Identified by EMMF | Rank | Matches | Rank | Matches | Number of Reactions Used to Derive Operator | Number of ECs Associated with Reactions | Experimentally Validated? |
| 122.04 | Salicylaldehyde | 1 | 1 | 1 | 1 | 1 | 1 | No |
| 182.06 | 4-Hydroxyphenyllactate | 1 | 2 | 1 | 4 | 12 | 15 | Yes |
| 101.05 | Acetoacetamide | 1 | 1 | 2 | 3 | 1 | 1 | No |
| 117.79 | 5-Aminopentanoate | 1 | 2 | 1 | 5 | 4 | 4 | No |
| 132.04 | Glutarate | 1 | 1 | 3 | 6 | 12 | 11 | No |
| 167.06 | 3-Methoxyanthranilate | 1 | 1 | 2 | 3 | 8 | 2 | No |
| 152.05 | 2-Hydroxyphenylacetic acid | NA | 1 | 1 | 4 | 1 | 1 | No |
| 183.05 | 4-Pyridoxate | NA | 0 | 1 | 1 | 1 | 1 | No |