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. 2011 Mar 23;27(10):1397–1403. doi: 10.1093/bioinformatics/btr145

Table 2.

Example of a mass equivalence class for pairs of compounds and their mass vectors

Compound pair C H N O P S
2-Ketoglutarate 5 4 0 5 0 0
d-beta-d-heptose-17-diphosphate 7 12 0 13 2 0

2-pg 3 4 0 7 1 0
Methyl-glyoxal 3 4 0 2 0 0

3-p-hydroxypyruvate 3 2 0 7 1 0
Acetol 3 6 0 2 0 0

3-p-hydroxypyruvate 3 2 0 7 1 0
Hydroxypropanal 3 6 0 2 0 0

3-p-hydroxypyruvate 3 2 0 7 1 0
Lactald 3 6 0 2 0 0

3OH-4P-OH-alpha-ketobutyrate 4 4 0 8 1 0
Acetald 2 4 0 1 0 0

Ascorbate 6 6 0 6 0 0
Fructose-16-diphosphate 6 10 0 12 2 0

Ascorbate 6 6 0 6 0 0
Tagatose-1-6-diphosphate 6 10 0 12 2 0

Cpd0-1063 9 14 0 12 1 0
Phospho-enol-pyruvate 3 2 0 6 1 0

Formate 1 1 0 2 0 0
Cpd-10551 5 7 0 7 1 0

Dihydroxy-butanone-p 4 7 0 6 1 0
Glyox 2 1 0 3 0 0

Dihydroxyacetone 3 6 0 3 0 0
Phospho-enol-pyruvate 3 2 0 6 1 0

Dihydroxy-acetone-phosphate 3 5 0 6 1 0
Pyruvate 3 3 0 3 0 0

Gap 3 5 0 6 1 0
Pyruvate 3 3 0 3 0 0

G3P 3 4 0 7 1 0
Methyl-glyoxal 3 4 0 2 0 0

Hydrogen-molecule 0 2 0 0 0 0
l-ascorbate-6-phosphate 6 6 0 9 1 0

l-glyceraldehyde-3-phosphate 3 5 0 6 1 0
Pyruvate 3 3 0 3 0 0

OH-pyr 3 3 0 4 0 0
Propionyl-P 3 5 0 5 1 0

Propionyl-P 3 5 0 5 1 0
Tartronate-S-ald 3 3 0 4 0 0

The sum of mass vectors for each pair is a multiple of a scalar and the basis vector (6, 8, 0, 9, 1, 0).