Table 4.
Best Structure Hits for the Annotation of Eight Selected Unknowns Peaks from BinBase
| No. of query hits | best structure | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| No. | BinBase ID | HMDB | ChemSpider | PubChem | MINE | name | reactant | enzyme | MINE ID | CFM-ID | MS-FINDER |
| 1 | 54 | 1 | 20 | 88 | 80 | 1-dehydro-1-deoxy-glucose-6-phosphate | 1-dehydro-1-deoxy-glucose | phosphokinase | 573328 | top 2 | top 1 |
| 2 | 592 | 2 | 398 | 1201 | 84 | 4-hydroxy-4-methylglutamate lactone | 4-hydroxy-4-methylglutamate | hydrolyase | 523142 | top 1 | top 2 |
| 3 | 3122 | 0 | 1577 | 2463 | 8 | 3-(4′-m)-butylmalate amide | 3-(4-methylthio) butylmalate | amide synthase | 449196 | top 2 | top 1 |
| 4 | 18588 | 2 | 752 | 1254 | 10 | 1-methylcystathionine | cystathionine | methyltransferase | 52919 | top 2 | top 1 |
| 5 | 21695 | 0 | 190 | 577 | 29 | ribosyl-1-amine | 5-phosphoribosylamine | phosphatase | 53784 | top 1 | top 1 |
| 6 | 25801 | 3 | 421 | 1197 | 60 | 2-amino-5-hydroxyvalerate | norvaline | oxidoreductase | 1459 | top 4 | top 1 |
| 7 | 16833 | 6 | 200 | 670 | 145 | ribosyl-1-carboxylic acid | gluconic acid | hydrolyase | 19760 | top 1 | top 1 |
| 8 | 17746 | 0 | 163 | 643 | 80 | 2-hydroxy-2-carboxylate-(2′-methyl-3′,4′-dihydroxycyclohexene)-pyran | 2-hydroxy-8-methylchromene-2-carboxylate | oxidoreductase | 137082 | top 2 | top 2 |