Table S3. A listing of clusters of metabolites and enriched pathways generated using Impala.

Cluster 1:

Metabolites
tocopherol gamma- tocopherol alpha- threitol shikimic acid
pyrophosphate malic acid isothreonic acid indole-3-acetate
fumaric acid cholesterol 2-ketoisocaproic acid

No pathway enrichment

Cluster 2:

Metabolites
trans-4-hydroxyproline threonine serine oxoproline
myo-inositol hexitol glycine citric acid
aminomalonate alanine
Pathway name Pathway source q
Glycerophospholipid Biosynthetic Pathway Wikipathways 4.90e-06
Glycerophospholipid Biosynthetic Pathway Wikipathways 4.90e-06
Glutathione synthesis and recycling Reactome 1.20e-05
Glycerophospholipid Biosynthetic Pathway Wikipathways 1.50e-05
Transport of glucose and other sugars_ bile salts and organic acids_ metal ions and amine compounds Reactome 2.68e-05

Cluster 3:

Metabolites
parabanic acid NIST oxalic acid nicotinic acid glycolic acid
alloxanoic acid NIST 2,4-diaminobutyric acid 2,3-dihydroxypyridine

No pathway enrichment

Cluster 4:

Metabolites
sucrose ornithine lysine histidine
Pathway name Pathway source q
ABC transporters - Homo sapiens (human) KEGG 0.00106
Glucose Homeostasis Wikipathways 0.00106
Amino acid transport across the plasma membrane Reactome 0.00264
Amino acid and oligopeptide SLC transporters Reactome 0.00458
γ-glutamyl cycle HumanCyc 0.00458

Cluster 5:

Metabolites
palmitoleic acid oleic acid linoleic acid capric acid
arachidonic acid
Pathway name Pathway source q
sphingomyelin metabolism/ceramide salvage HumanCyc 7.45e-05
triacylglycerol degradation HumanCyc 7.45e-05
phospholipases HumanCyc 7.45e-05
Transport of fatty acids Reactome 7.45e-05
the visual cycle I (vertebrates) HumanCyc 7.45e-05

Cluster 6:

Metabolites
urea phosphate methionine sulfoxide hexuronic acid

No pathway enrichment

Cluster 7:

Metabolites
tyrosine mannose lactic acid glucose
1,5-anhydroglucitol

No pathway enrichment

Cluster 8:

Metabolites
valine pseudo uridine N-methylalanine N-acetylornithine
methionine leucine isoleucine indole-3-lactate
hippuric acid glyceric acid glutamic acid 2-hydroxyvaleric acid
Pathway name Pathway source q
γ-glutamyl cycle HumanCyc 5e-07
Endosomal/Vacuolar pathway Reactome 5e-07
Proton/oligonucleotide cotransporters Reactome 5e-07
tRNA charging HumanCyc 5e-07
Aminoacyl-tRNA biosynthesis - Homo sapiens (human) KEGG 5e-07

Cluster 9:

Metabolites
stearic acid palmitic acid myristic acid isoheptadecanoic acid NIST
heptadecanoic acid beta-alanine
Pathway name Pathway source q
Transport of fatty acids Reactome 0.000132
Fatty acid biosynthesis - Homo sapiens (human) KEGG 0.000132
Free fatty acid receptors Reactome 0.000972
De novo fatty acid biosynthesis EHMN 0.000972
retinol biosynthesis HumanCyc 0.000972

Cluster 10:

Metabolites
phenylalanine lyxitol hexonic acid glycerol
ethanolamine erythritol butane-2,3-diol NIST 2-deoxytetronic acid NIST
2-deoxyerythritol
Pathway name Pathway source q
Glycerophospholipid Biosynthetic Pathway Wikipathways 0.0184
Glycerophospholipid Biosynthetic Pathway Wikipathways 0.0374
Glycerophospholipid Biosynthetic Pathway Wikipathways 0.0982

Cluster 11:

Metabolites
tryptophan taurine proline phenylethylamine
glutamine creatinine asparagine
Pathway name Pathway source q
Na+/Cl- dependent neurotransmitter transporters Reactome 8.0e-07
Transport of glucose and other sugars_ bile salts and organic acids_ metal ions and amine compounds Reactome 8.0e-07
Amino acid transport across the plasma membrane Reactome 8.0e-07
Amine compound SLC transporters Reactome 1.0e-06
Amino acid and oligopeptide SLC transporters Reactome 2.9e-06

Cluster 12:

Metabolites
xylulose NIST xylose uridine pelargonic acid
p-cresol N-acetylmannosamine methanolphosphate lauric acid
hydroxylamine hydroxycarbamate NIST glycerol-alpha-phosphate dehydroabietic acid
benzoic acid

No pathway enrichment

Cluster 13:

Metabolites
behenic acid arachidic acid
Pathway name Pathway source q
retinol biosynthesis HumanCyc 0.0658
fatty acid activation HumanCyc 0.0658
acyl-CoA hydrolysis HumanCyc 0.0658
sphingomyelin metabolism/ceramide salvage HumanCyc 0.0658
triacylglycerol degradation HumanCyc 0.0658

Cluster 14:

Metabolites
uric acid threonic acid succinic acid fructose
cystine acetoacetate

No pathway enrichment

Cluster 15:

Metabolites
N-acetylglycine NIST isocitric acid 3-hydroxybutyric acid 3-hydroxybutanoic acid
2-hydroxybutanoic acid

No pathway enrichment