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Analytical methods
Comparative study #1 #2
Chromatography LC, GC LC, GC
Ion source ESI, EI ESI, EI
Positive/Negative mode both both
Mass analyzer LC: linear ion-trap, GC: single-quadrupole LC: linear ion-trap, GC: single-quadrupole
Identification level LC: MS/MS LC: MS/MS

Sample information
Comparative study #1 #2
Country Spain Spain
Specimen tissue tissue
Marker function therapy, diagnosis therapy, diagnosis
Participants(Case) Cancer type adenocarcinoma squamous cell carcinoma
StageI, II, IIII, II, III
Number3335
Gender (M,F)24, 935, 0
Mean age (range) (M,F)62.11 ± 9.7368.71 ± 7.46
Smoking status––
Participants(Control) Type tumor vs. adjacent normal tissue tumor vs. adjacent normal tissue
Number3335
Gender (M,F)24, 935, 0
Mean age (range) (M,F)62.11 ± 9.7368.71 ± 7.46
Smoking status––

Data processing and metabolite identification
Data processing software –
Database search KEGG, HMDB

Statistical analysis
Differential analysis method paired two-sample t-test, PLS-DA
Classification method –
Survival analysis method –

Lung cancer-related metabolites identified in the paper

Metabolite Author-emphasized biomarkers Mean concentration (case) Mean concentration (control) Fold change (case/control) P-value FDR VIP
ascorbate – – – 17.13 6.40e-10 3.17e-09 –
isoleucylleucine – – – 15.51 3.27e-14 7.66e-13 –
glutathione, reduced – – – 15.34 5.74e-11 3.92e-10 –
cytidine 5'-diphosphocholine – – – 14.96 5.03e-17 5.02e-15 –
UDP-N-acetylglucosamine – – – 13.97 1.26e-11 1.03e-10 –
phenylalanylleucine – – – 12.00 2.62e-13 3.80e-12 –
leucylleucine – – – 11.21 2.01e-12 2.09e-11 –
isoleucylvaline – – – 11.03 8.15e-16 4.07e-14 –
xanthosine 5'-monophosphate – – – 10.78 1.09e-17 2.16e-15 –
N(1)-acetylspermine – – – 10.63 9.39e-13 1.12e-11 –
valylphenylalanine – – – 10.41 3.90e-13 5.46e-12 –
alanylphenylalanine – – – 10.40 4.50e-15 1.44e-13 –
threonylphenylalanine – – – 10.36 5.67e-14 1.17e-12 –
UDP-glucuronate – – – 10.33 1.33e-11 1.07e-10 –
UDP-N-acetylgalactosamine – – – 10.18 3.66e-11 2.68e-10 –
valylthreonine – – – 9.47 1.27e-13 1.99e-12 –
ascorbate – – – 9.21 2.52e-08 5.27e-07 –
isoleucylalanine – – – 9.09 1.50e-12 1.66e-11 –
alanyltyrosine – – – 8.83 1.38e-15 5.74e-14 –
dehydroascorbate – – – 8.73 5.52e-14 1.17e-12 –
aspartylphenylalanine – – – 8.70 1.03e-12 1.19e-11 –
2'-deoxycytidine 5'-monophosphate – – – 8.33 5.99e-11 4.05e-10 –
isoleucylserine – – – 8.31 5.78e-12 4.96e-11 –
serylphenyalanine – – – 8.22 2.62e-14 6.33e-13 –
threonylvaline – – – 7.91 5.37e-12 4.65e-11 –
valylisoleucine – – – 7.86 3.85e-11 2.79e-10 –
aspartyltryptophan – – – 7.82 2.49e-09 1.07e-08 –
tyrosylleucine – – – 7.12 1.79e-12 1.88e-11 –
2'-deoxyadenosine 5'-monophosphate – – – 7.06 2.31e-10 1.32e-09 –
leucylglutamine – – – 6.83 9.16e-14 1.56e-12 –
gamma-glutamylcysteine – – – 6.74 1.43e-10 8.85e-10 –
2'-o-methylguanosine – – – 6.70 6.37e-14 1.24e-12 –
isoleucylglutamine – – – 6.60 7.66e-12 6.50e-11 –
bilirubin (Z,Z) – – – 6.59 1.35e-17 2.16e-15 –
eicosenoylglycerol – – – 6.46 6.32e-06 1.42e-05 –
phenylalanylvaline – – – 6.45 3.90e-12 3.62e-11 –
uridine-5'-monophosphate – – – 6.11 9.28e-10 4.42e-09 –
alanylleucine – – – 5.98 2.15e-11 1.66e-10 –
docosadienoate – – – 5.70 2.85e-17 3.48e-15 –
2'-deoxyguanosine – – – 5.69 1.23e-13 1.99e-12 –
galactonate – – – 5.66 2.05e-09 9.13e-09 –
5-methylthioadenosine – – – 5.60 5.60e-10 2.85e-09 –
docosatrienoate – – – 5.49 1.19e-16 9.48e-15 –
valylvaline – – – 5.44 1.14e-14 3.15e-13 –
gulonic acid – – – 5.32 1.78e-13 2.63e-12 –
2'-deoxyinosine – – – 5.30 8.09e-14 1.45e-12 –
guanosine 5'- monophosphate – – – 5.10 2.37e-05 4.82e-05 –
methionylphenylalanine – – – 5.10 8.26e-06 1.79e-05 –
leucyltyrosine – – – 5.00 1.86e-07 5.47e-07 –
adenylosuccinate – – – 4.99 8.64e-08 2.70e-07 –
tyrosylisoleucine – – – 4.90 4.18e-11 3.00e-10 –
methionylalanine – – – 4.82 2.08e-09 9.23e-09 –
thymidine – – – 4.71 9.04e-12 7.51e-11 –
tyrosylphenylalanine – – – 4.71 8.97e-09 3.36e-08 –
glycerophosphoethanolamine – – – 4.70 2.23e-15 8.47e-14 –
erucate – – – 4.63 5.87e-15 1.74e-13 –
leucylphenylalanine – – – 4.60 1.73e-07 5.13e-07 –
N-acetylputrescine – – – 4.60 4.89e-15 1.50e-13 –
seryltyrosine – – – 4.59 2.35e-12 2.32e-11 –
2-arachidonoylglycerophosphoinositol – – – 4.56 8.35e-11 5.46e-10 –
serylmethionine – – – 4.54 3.47e-12 3.26e-11 –
alpha-glutamylaspartate – – – 4.53 5.86e-08 1.89e-07 –
N-methylnicotinamide – – – 4.53 7.24e-14 1.38e-12 –
asparagylisoleucine – – – 4.50 7.20e-11 4.75e-10 –
cytidine 5'-diphosphocholine – – – 4.47 2.48e-14 9.09e-12 –
dihydrobiopterin – – – 4.41 4.75e-07 1.30e-06 –
threonylleucine – – – 4.41 1.88e-14 4.70e-13 –
alpha-glutamyltyrosine – – – 4.38 1.42e-10 8.82e-10 –
glutamine-leucine – – – 4.37 1.14e-09 5.30e-09 –
dihomo-linoleate – – – 4.30 1.44e-15 5.74e-14 –
valylleucine – – – 4.27 2.37e-09 1.03e-08 –
thymine – – – 4.26 4.89e-12 4.39e-11 –
aspartylvaline – – – 4.22 1.60e-11 1.28e-10 –
cytosine-2',3'-cyclic monophosphate – – – 4.21 2.01e-06 4.82e-06 –
phenylalanylalanine – – – 4.19 1.69e-11 1.34e-10 –
5-methyluridine V – – 4.15 1.94e-20 1.54e-17 –
adrenate (22:4n6) – – – 4.07 1.77e-16 1.17e-14 –
isoleucylasparagine – – – 4.05 3.11e-06 7.35e-06 –
2'-deoxyuridine – – – 4.05 2.57e-15 9.33e-14 –
putrescine – – – 3.96 8.65e-13 1.05e-11 –
eicosenoate – – – 3.95 8.53e-13 1.05e-11 –
asparagylleucine – – – 3.93 3.04e-11 2.25e-10 –
aspartate-glutamate – – – 3.91 9.86e-13 1.16e-11 –
leucylserine – – – 3.90 4.98e-12 4.42e-11 –
leucylglycine – – – 3.89 1.18e-10 7.39e-10 –
stearoylcarnitine – – – 3.89 3.71e-06 8.66e-06 –
imidazole lactate – – – 3.88 7.45e-15 2.12e-13 –
alanylvaline – – – 3.86 2.97e-12 2.88e-11 –
arginylphenylalanine – – – 3.86 6.83e-08 2.18e-07 –
isoleucyltyrosine – – – 3.84 7.94e-09 3.02e-08 –
5,6-dihydrouracil – – – 3.78 1.60e-14 4.13e-13 –
oxaloacetate – – – 3.76 5.76e-06 1.30e-05 –
N6-carbamoylthreonyladenosine – – – 3.68 7.38e-16 3.93e-14 –
tryptophylasparagine – – – 3.67 1.23e-06 3.12e-06 –
coenzyme A – – – 3.64 7.24e-06 1.61e-05 –
valylarginine – – – 3.62 5.97e-10 2.98e-09 –
dihomo-linoleate – – – 3.59 2.81e-15 9.77e-14 –
mead acid – – – 3.57 4.57e-13 6.28e-12 –
valylserine – – – 3.57 4.80e-12 4.35e-11 –
aspartylleucine – – – 3.53 4.95e-10 2.53e-09 –
5,6-dihydrothymine – – – 3.50 1.29e-15 5.72e-14 –
1-methylnicotinamide – – – 3.48 3.06e-17 3.48e-15 –
leucylglutamate – – – 3.44 3.20e-09 1.35e-08 –
imidazole propionate – – – 3.42 7.70e-09 2.94e-08 –
homocysteine – – – 3.41 4.99e-14 1.11e-12 –
pyridoxal – – – 3.40 7.77e-08 2.46e-07 –
2-stearoylglycerol – – – 3.40 3.79e-05 7.40e-05 –
cysteine – – – 3.37 5.89e-10 2.95e-09 –
serylvaline – – – 3.36 7.20e-08 2.29e-07 –
10-nonadecenoate (19:1n9) – – – 3.34 2.18e-12 2.23e-11 –
leucylisoleucine – – – 3.33 2.21e-07 6.35e-07 –
2-methylcitrate – – – 3.32 9.83e-06 2.10e-05 –
putrescine – – – 3.27 4.31e-08 7.01e-07 –
glycerophosphorylcholine – – – 3.25 8.31e-13 1.04e-11 –
lysylphenylalanine – – – 3.22 4.92e-07 1.34e-06 –
valylglycine – – – 3.19 2.47e-08 8.53e-08 –
2-eicosatrienoylglycerophosphocholine – – – 3.16 2.11e-04 3.72e-04 –
alanylmethionine – – – 3.15 1.95e-06 4.72e-06 –
serylleucine – – – 3.15 2.23e-04 3.91e-04 –
docosadienoate – – – 3.15 2.01e-08 4.65e-07 –
lysyltyrosine – – – 3.13 1.97e-05 4.07e-05 –
5,6-dihydrouracil V – – 3.12 2.61e-12 3.81e-10 –
1-methylhistamine – – – 3.09 4.98e-13 6.73e-12 –
phenylalanylarginine – – – 3.09 4.74e-06 1.08e-05 –
isoleucylthreonine – – – 3.09 4.55e-11 3.24e-10 –
2-palmitoleoylglycerophosphoethanolamine – – – 3.05 5.79e-04 9.57e-04 –
1-eicosenoylglycerophosphocholine – – – 3.03 3.97e-05 7.72e-05 –
nervonate – – – 3.03 4.91e-11 3.39e-10 –
N6,N6-dimethyladenosine – – – 3.01 1.02e-09 4.80e-09 –
aspartylphenylalanine – – – 3.01 3.89e-10 2.44e-08 –
1-dihomo-linoleoylglycerophosphocholine – – – 3.00 4.02e-04 6.82e-04 –
phenylalanylserine – – – 3.00 1.08e-09 5.04e-09 –
3-hydroxy-3-methylglutarate – – – 2.99 1.77e-12 1.88e-11 –
leucylalanine – – – 2.98 1.93e-08 6.83e-08 –
isoleucylphenylalanine – – – 2.97 1.73e-05 3.59e-05 –
2-eicosenoylglycerophosphocholine – – – 2.97 2.53e-04 4.36e-04 –
alpha-hydroxyisocaproate – – – 2.97 7.71e-10 3.78e-09 –
phenylalanylglycine – – – 2.96 2.27e-09 9.92e-09 –
aspartylleucine – – – 2.95 1.70e-08 4.16e-07 –
N2-methylguanosine – – – 2.95 8.95e-14 1.55e-12 –
tryptophylglycine – – – 2.93 2.39e-04 4.15e-04 –
quinolinate – – – 2.93 5.60e-07 1.52e-06 –
cytidine-5'-diphosphoethanolamine – – – 2.92 8.96e-10 4.31e-09 –
oleic ethanolamide – – – 2.91 2.24e-09 9.84e-09 –
N1-methylguanosine – – – 2.88 5.74e-14 1.17e-12 –
pro-hydroxy-pro – – – 2.86 9.44e-16 4.43e-14 –
docosapentaenoate – – – 2.84 8.43e-12 7.08e-11 –
phenyllactate – – – 2.83 3.58e-15 1.19e-13 –
ribitol – – – 2.82 1.97e-10 1.16e-09 –
leucylmethionine – – – 2.79 1.94e-05 4.02e-05 –
adenosine 5'-diphosphate – – – 2.78 1.25e-07 3.77e-07 –
N-acetylmannosamine – – – 2.75 3.79e-10 2.02e-09 –
docosatrienoate – – – 2.72 4.52e-05 1.76e-04 –
threonylisoleucine – – – 2.71 4.34e-10 2.26e-09 –
docosapentaenoate – – – 2.70 1.10e-12 1.23e-11 –
glycylisoleucine – – – 2.70 1.27e-08 4.67e-08 –
xanthine – – – 2.70 3.00e-12 2.88e-11 –
tiglyl carnitine – – – 2.70 3.60e-08 1.20e-07 –
2-palmitoylglycerol – – – 2.67 2.41e-10 1.37e-09 –
1-dihomo-linolenylglycerol – – – 2.67 1.37e-13 2.11e-12 –
dihomo-linoleate – – – 2.66 2.72e-07 2.84e-06 –
glycerophosphorylcholine – – – 2.66 4.69e-10 2.58e-08 –
glutathione, oxidized – – – 2.65 2.45e-04 4.24e-04 –
adenosine 5'-monophosphate – – – 2.65 2.36e-07 6.68e-07 –
prolylphenylalanine – – – 2.64 1.28e-05 2.71e-05 –
histidylisoleucine – – – 2.64 2.38e-05 4.82e-05 –
leucylthreonine – – – 2.63 2.29e-07 6.54e-07 –
dihomo-linoleate – – – 2.61 1.00e-08 2.75e-07 –
serylphenyalanine – – – 2.61 3.99e-06 2.33e-05 –
creatine – – – 2.61 7.43e-14 1.38e-12 –
1-docosapentaenoylglycerophosphocholine – – – 2.59 0.01 0.02 –
glycerol-3-phosphate – – – 2.59 3.41e-14 7.78e-13 –
2'-deoxyguanosine – – – 2.59 1.41e-08 3.65e-07 –
glycylleucine – – – 2.59 9.84e-09 2.75e-07 –
alanylleucine – – – 2.58 1.43e-07 1.61e-06 –
S-adenosylhomocysteine – – – 2.56 1.72e-10 1.04e-09 –
threonylleucine – – – 2.56 3.70e-09 1.47e-07 –
tyrosylvaline – – – 2.55 2.09e-08 7.35e-08 –
ribulose – – – 2.54 6.53e-09 2.53e-08 –
tyrosyltyrosine – – – 2.54 6.44e-09 2.51e-08 –
xylitol – – – 2.53 2.27e-12 2.27e-11 –
2-linoleoylglycerol – – – 2.52 1.14e-05 5.32e-05 –
2-oleoylglycerophosphocholine – – – 2.52 5.08e-04 8.45e-04 –
nicotinamide adenine dinucleotide phosphate – – – 2.52 1.16e-05 5.37e-05 –
flavin adenine dinucleotide – – – 2.52 4.11e-08 1.35e-07 –
inosine 5'-monophosphate – – – 2.51 3.41e-03 5.09e-03 –
S-methylglutathione – – – 2.48 6.08e-05 1.15e-04 –
S-lactoylglutathione – – – 2.46 3.13e-05 6.21e-05 –
N-acetyl-glucosamine 1-phosphate – – – 2.46 6.80e-09 2.62e-08 –
2'-deoxyinosine – – – 2.46 1.25e-07 1.49e-06 –
glycylphenylalanine – – – 2.46 9.30e-10 4.42e-09 –
ribonate – – – 2.45 7.14e-10 3.52e-09 –
aspartylvaline – – – 2.45 5.82e-08 8.24e-07 –
tyrosylglutamine – – – 2.43 6.02e-09 2.38e-08 –
arginylleucine – – – 2.43 2.38e-04 4.14e-04 –
glycyltryptophan – – – 2.42 1.20e-08 4.46e-08 –
5-methyltetrahydrofolate – – – 2.41 2.47e-07 6.96e-07 –
prolylglutamine – – – 2.41 2.39e-06 5.65e-06 –
2-docosahexaenoylglycerophosphocholine – – – 2.41 9.55e-03 0.01 –
N6-succinyladenosine – – – 2.40 4.54e-09 1.84e-08 –
ribose – – – 2.39 3.67e-10 1.96e-09 –
gamma-glutamylisoleucine – – – 2.38 5.31e-12 4.65e-11 –
S-lactoylglutathione – – – 2.38 1.39e-04 4.53e-04 –
adrenate (22:4n6) – – – 2.38 4.85e-08 7.60e-07 –
valylaspartate – – – 2.37 2.69e-07 7.56e-07 –
1-methylhistidine – – – 2.37 4.99e-09 1.99e-08 –
valylglutamate – – – 2.37 7.23e-04 1.17e-03 –
UDP-glucuronate – – – 2.36 6.56e-06 3.39e-05 –
isoleucylglycine – – – 2.35 2.00e-08 7.07e-08 –
phenylalanyltyrosine – – – 2.35 1.67e-05 3.48e-05 –
xylulose – – – 2.35 2.10e-10 1.22e-09 –
adenosine 2'-monophosphate – – – 2.35 1.79e-10 1.07e-09 –
galactose – – – 2.34 7.43e-09 2.85e-08 –
N2,N2-dimethylguanosine – – – 2.33 2.21e-12 2.24e-11 –
valylmethionine – – – 2.32 2.22e-05 4.54e-05 –
3-hydroxyindolin-2-one – – – 2.32 3.40e-12 3.23e-11 –
fucose – – – 2.31 5.26e-09 1.92e-07 –
tyrosyllysine – – – 2.31 1.03e-04 1.88e-04 –
erucate – – – 2.30 1.60e-06 1.08e-05 –
N-acetylputrescine – – – 2.30 3.39e-05 1.38e-04 –
1-eicosatrienoylglycerophosphocholine – – – 2.30 5.50e-03 7.92e-03 –
glycyltyrosine – – – 2.29 2.48e-10 1.39e-09 –
2-margaroylglycerophosphocholine – – – 2.28 5.39e-03 7.79e-03 –
palmitoylcarnitine – – – 2.28 1.09e-03 1.74e-03 –
adenine – – – 2.26 1.88e-08 6.75e-08 –
alanylphenylalanine – – – 2.26 4.84e-06 2.69e-05 –
N-acetylglucosamine – – – 2.26 4.86e-11 3.39e-10 –
lactate – – – 2.25 6.01e-17 5.32e-15 –
glycylleucine – – – 2.25 4.68e-09 1.89e-08 –
thiamin diphosphate – – – 2.25 1.17e-07 3.57e-07 –
pyroglutamylvaline – – – 2.25 2.29e-10 1.31e-09 –
1-palmitoleoylglycerophosphoethanolamine – – – 2.23 1.41e-03 2.22e-03 –
sorbitol – – – 2.23 9.78e-06 4.72e-05 –
isoleucylaspartate – – – 2.22 1.29e-07 3.87e-07 –
prostaglandin E1 – – – 2.22 4.53e-05 8.68e-05 –
6-oxopiperidine-2-carboxylic acid – – – 2.22 9.16e-06 1.97e-05 –
pyroglutamine – – – 2.22 2.35e-11 1.80e-10 –
glutarate – – – 2.22 1.52e-04 2.73e-04 –
fucose – – – 2.22 6.24e-09 2.45e-08 –
2-hydroxyadipate – – – 2.20 3.52e-08 1.18e-07 –
2-linoleoylglycerophosphoinositol – – – 2.20 2.00e-06 4.81e-06 –
N-acetylgalactosamine – – – 2.19 2.75e-08 9.33e-08 –
serylleucine – – – 2.19 5.39e-06 2.96e-05 –
UDP-galactose – – – 2.18 1.05e-03 1.67e-03 –
butyryl-carnitine – – – 2.18 2.76e-09 1.18e-08 –
docosahexaenoate – – – 2.18 5.60e-13 7.45e-12 –
docosapentaenoate – – – 2.18 6.06e-07 5.21e-06 –
2-palmitoleoylglycerophosphocholine – – – 2.18 2.07e-03 3.19e-03 –
asparagylvaline – – – 2.17 1.35e-08 4.92e-08 –
glycerophosphoinositol – – – 2.17 8.05e-13 1.02e-11 –
spermine – – – 2.17 5.07e-03 7.37e-03 –
tryptophan – – – 2.16 5.23e-06 1.19e-05 –
glycylmethionine – – – 2.16 3.74e-06 8.71e-06 –
ribose 5-phosphate – – – 2.15 4.17e-06 9.61e-06 –
alanylalanine – – – 2.15 7.37e-06 1.63e-05 –
3-methylhistamine – – – 2.14 3.45e-10 2.44e-08 –
1-palmitoylplasmenylethanolamine – – – 2.13 1.01e-10 6.43e-10 –
prolylvaline – – – 2.13 2.97e-04 5.06e-04 –
assymetric dimethylarginine – – – 2.13 2.63e-08 9.01e-08 –
homoserine – – – 2.13 5.71e-10 2.88e-09 –
cystathionine – – – 2.12 4.67e-08 1.53e-07 –
N-acetylaspartate – – – 2.12 5.59e-07 4.91e-06 –
pipecolate – – – 2.12 1.57e-10 9.57e-10 –
3-(4-hydroxyphenyl)lactate – – – 2.12 1.27e-13 1.99e-12 –
tryptophan – – – 2.12 8.14e-09 2.75e-07 –
thymine – – – 2.12 1.06e-05 4.99e-05 –
2'-deoxycytidine – – – 2.11 6.40e-03 9.13e-03 –
docosapentaenoate – – – 2.11 3.26e-07 3.29e-06 –
cis-vaccenate (18:1n7) – – – 2.11 1.51e-10 9.29e-10 –
adenosine 5'-diphosphoribose – – – 2.10 2.51e-05 5.04e-05 –
7-hydroxycholesterol – – – 2.10 4.92e-03 7.18e-03 –
anserine – – – 2.10 6.15e-05 1.16e-04 –
gamma-glutamyl-valine – – – 2.10 2.04e-07 5.91e-07 –
methionine sulfone – – – 2.10 7.07e-07 1.88e-06 –
gamma-glutamyltryptophan – – – 2.10 2.32e-06 5.53e-06 –
ribitol – – – 2.09 4.20e-08 7.01e-07 –
uridine monophosphate – – – 2.09 6.09e-03 0.01 –
1-oleoylglycerophosphocholine – – – 2.09 4.27e-03 6.28e-03 –
fucose-1-phosphate – – – 2.08 1.89e-08 6.75e-08 –
ribose – – – 2.08 4.42e-07 4.15e-06 –
leucylglycine – – – 2.08 5.58e-06 2.96e-05 –
erythronate – – – 2.08 8.19e-14 1.45e-12 –
2-arachidonoyl glycerol – – – 2.07 1.50e-09 6.82e-09 –
myristoleate – – – 2.07 1.97e-09 8.83e-09 –
2-linoleoylglycerol – – – 2.06 3.81e-09 1.58e-08 –
10-nonadecenoate (19:1n9) – – – 2.06 1.67e-05 7.48e-05 –
N-acetyl-beta-alanine – – – 2.05 5.56e-09 2.21e-08 –
N-acetylhistidine – – – 2.05 1.20e-06 3.05e-06 –
arginylisoleucine – – – 2.05 1.19e-05 2.54e-05 –
uridine-3'-monophosphate – – – 2.04 1.54e-06 3.80e-06 –
adenosine 5'-monophosphate – – – 2.04 3.19e-04 9.21e-04 –
xanthosine – – – 2.04 1.61e-06 1.08e-05 –
erythronate – – – 2.03 9.74e-09 2.75e-07 –
mannose-6-phosphate – – – 2.03 7.19e-07 1.91e-06 –
arginyltyrosine – – – 2.02 2.13e-06 5.08e-06 –
1-stearoylglycerophosphoinositol – – – 2.01 2.99e-09 1.27e-08 –
cysteine – – – 2.01 1.12e-06 8.31e-06 –
glutamine-leucine – – – 2.00 1.76e-05 7.81e-05 –
3'-dephosphocoenzyme A – – – 2.00 4.24e-04 7.15e-04 –
histidylphenylalanine – – – 2.00 4.26e-04 7.17e-04 –
sarcosine – – – 1.99 8.93e-09 3.36e-08 –
lysylisoleucine – – – 1.99 2.88e-03 4.37e-03 –
guanosine 5'- monophosphate – – – 1.99 8.38e-08 2.63e-07 –
cytidine-3'-monophosphate – – – 1.99 1.71e-07 1.86e-06 –
2-aminoadipate – – – 1.99 9.92e-08 3.06e-07 –
leucylhistidine – – – 1.96 8.01e-06 1.76e-05 –
adenosine-5'-diphosphoglucose – – – 1.95 2.25e-05 9.68e-05 –
2-oleoylglycerol – – – 1.95 3.31e-08 1.12e-07 –
1-arachidonoylglycerophosphoinositol – – – 1.94 8.16e-06 1.78e-05 –
glycerol – – – 1.94 2.09e-09 9.23e-09 –
eicosenoate – – – 1.94 9.04e-05 3.15e-04 –
xylitol – – – 1.94 3.30e-07 3.29e-06 –
serylisoleucine – – – 1.94 0.02 0.03 –
inosine – – – 1.94 1.82e-11 1.42e-10 –
1-stearoylglycerophosphoinositol – – – 1.94 3.95e-08 6.95e-07 –
palmitoyl ethanolamide – – – 1.93 6.61e-06 1.47e-05 –
trans-4-hydroxyproline – – – 1.93 1.70e-13 2.56e-12 –
4-hydroxyphenylpyruvate – – – 1.93 1.88e-07 5.49e-07 –
mead acid – – – 1.93 1.09e-04 3.73e-04 –
pro-hydroxy-pro – – – 1.93 5.82e-08 8.24e-07 –
prostaglandin E2 – – – 1.92 6.10e-04 9.99e-04 –
glutamate, gamma-methyl ester – – – 1.92 7.95e-10 3.87e-09 –
lignocerate – – – 1.91 1.06e-07 3.26e-07 –
2-linoleoylglycerophosphocholine – – – 1.91 0.01 0.01 –
N-acetyl-aspartyl-glutamate – – – 1.91 4.41e-06 2.55e-05 –
4-hydroxyphenylpyruvate – – – 1.91 1.76e-06 1.12e-05 –
3-(4-hydroxyphenyl)lactate – – – 1.90 3.93e-08 6.95e-07 –
N-stearoyltaurine – – – 1.90 8.52e-05 1.56e-04 –
1-linoleoylglycerophosphocholine – – – 1.90 8.14e-03 0.01 –
xanthosine – – – 1.90 1.20e-07 3.64e-07 –
guanidinoacetate – – – 1.90 2.09e-07 6.05e-07 –
1-palmitoylplasmenylethanolamine – – – 1.90 1.32e-06 9.37e-06 –
phenylalanylglycine – – – 1.89 6.84e-05 2.48e-04 –
phenylalanylleucine – – – 1.88 1.17e-04 3.92e-04 –
N1-methylguanosine – – – 1.88 5.59e-07 4.91e-06 –
phenylalanylhistidine – – – 1.88 0.02 0.02 –
prolylalanine – – – 1.88 5.06e-06 1.15e-05 –
palmitoleate – – – 1.88 5.67e-07 1.53e-06 –
isoleucylmethionine – – – 1.88 2.95e-05 5.89e-05 –
S-methylcysteine – – – 1.87 9.70e-12 7.98e-11 –
S-adenosylhomocysteine – – – 1.87 1.74e-07 1.86e-06 –
cysteinyl-glycine – – – 1.87 3.03e-05 6.02e-05 –
thymidine 3'-monophosphate – – – 1.87 4.37e-05 1.73e-04 –
1-pentadecanoylglycerophosphocholine – – – 1.86 0.02 0.03 –
prolylglutamate – – – 1.86 1.54e-07 4.59e-07 –
docosahexaenoate – – – 1.86 7.20e-08 9.87e-07 –
glucose 1-phosphate – – – 1.86 1.34e-06 3.32e-06 –
prolyltryptophan – – – 1.86 4.41e-04 7.37e-04 –
oleoylcarnitine – – – 1.85 0.02 0.02 –
lactate – – – 1.85 4.14e-14 9.09e-12 –
asparagine – – – 1.85 2.11e-05 9.18e-05 –
valerylcarnitine – – – 1.85 7.62e-06 1.68e-05 –
cytidine-3'-monophosphate – – – 1.85 6.05e-11 4.06e-10 –
eicosapentaenoate – – – 1.84 1.75e-07 5.16e-07 –
2-hydroxyglutarate – – – 1.83 1.62e-06 1.08e-05 –
tyrosylglycine – – – 1.83 1.54e-06 3.80e-06 –
3'-dephosphocoenzyme A – – – 1.83 2.61e-04 7.78e-04 –
leucylserine – – – 1.83 5.03e-05 1.89e-04 –
leucylglutamate – – – 1.83 4.76e-05 1.82e-04 –
alpha-glutamyltyrosine – – – 1.83 3.74e-04 1.04e-03 –
asparagylleucine – – – 1.83 2.61e-05 1.09e-04 –
prostaglandin F2alpha – – – 1.82 6.56e-05 1.22e-04 –
2-methylbutyrylcarnitine – – – 1.82 9.16e-07 2.40e-06 –
3-methoxytyrosine – – – 1.82 4.63e-11 3.27e-10 –
UDP-glucose – – – 1.82 0.02 0.02 –
leucylleucine – – – 1.82 1.23e-04 4.07e-04 –
adenosine 2'-monophosphate – – – 1.81 1.37e-06 9.54e-06 –
3-methylhistidine – – – 1.81 8.64e-11 5.58e-10 –
glutathione, reduced – – – 1.81 0.02 0.04 –
homocysteine – – – 1.80 5.02e-07 4.59e-06 –
cytidine 5'-monophosphate – – – 1.80 5.11e-08 1.66e-07 –
1-oleoylglycerol – – – 1.80 1.13e-06 2.89e-06 –
1-stearoylglycerophosphoserine – – – 1.79 3.45e-08 1.16e-07 –
N-acetylaspartate – – – 1.79 8.26e-06 1.79e-05 –
7-methylguanine – – – 1.79 2.96e-16 1.69e-14 –
2-docosapentaenoylglycerophosphocholine – – – 1.79 0.10 0.12 –
N-acetylglutamine – – – 1.79 3.10e-07 8.60e-07 –
choline phosphate – – – 1.79 4.44e-07 4.15e-06 –
spermidine – – – 1.78 1.61e-05 3.36e-05 –
2-stearoylglycerophosphoinositol – – – 1.78 8.04e-05 1.49e-04 –
10-heptadecenoate (17:1n7) – – – 1.78 9.52e-08 2.95e-07 –
isoleucyltryptophan – – – 1.77 1.60e-03 2.50e-03 –
leucylalanine – – – 1.77 4.78e-06 2.69e-05 –
fructose-6-phosphate – – – 1.77 1.00e-05 2.14e-05 –
phenylalanylglutamate – – – 1.77 4.32e-03 6.35e-03 –
glycylproline – – – 1.77 1.01e-06 7.78e-06 –
S-adenosylmethionine – – – 1.77 2.69e-04 4.62e-04 –
arachidonate – – – 1.76 2.68e-10 1.49e-09 –
guanosine – – – 1.76 4.14e-08 1.36e-07 –
N1-methyladenosine – – – 1.75 4.92e-11 3.39e-10 –
uridine – – – 1.75 4.00e-12 3.67e-11 –
2-myristoylglycerophosphocholine – – – 1.75 0.05 0.06 –
1-docosapentaenoylglycerophosphocholine – – – 1.74 9.74e-04 1.57e-03 –
ethylmalonate – – – 1.74 4.36e-09 1.78e-08 –
myristoylcarnitine – – – 1.73 0.03 0.05 –
lysylleucine – – – 1.73 0.01 0.01 –
adenosine 3'-monophosphate – – – 1.73 1.99e-05 4.11e-05 –
prolylglycine – – – 1.72 4.96e-05 9.50e-05 –
oleoyl-linoleoyl-glycerol – – – 1.72 9.40e-05 1.71e-04 –
2'-deoxyadenosine 3'-monophosphate – – – 1.72 6.89e-04 1.80e-03 –
1-palmitoylglycerophosphoinositol – – – 1.72 2.05e-04 6.29e-04 –
isoleucylalanine – – – 1.71 8.16e-07 6.57e-06 –
pantothenate – – – 1.71 3.58e-09 1.49e-08 –
cytidine – – – 1.71 4.32e-05 8.34e-05 –
beta-alanine – – – 1.70 7.83e-06 1.72e-05 –
valerylcarnitine – – – 1.70 3.53e-05 1.42e-04 –
2-myristoylglycerophosphoethanolamine – – – 1.70 9.40e-04 1.51e-03 –
N2-methylguanosine – – – 1.70 5.99e-06 3.13e-05 –
5-dodecenoate (12:1n7) – – – 1.69 8.76e-10 4.24e-09 –
phenylalanylalanine – – – 1.68 9.05e-07 7.09e-06 –
histidylleucine – – – 1.68 5.40e-04 8.96e-04 –
1-linoleoylglycerol – – – 1.67 1.16e-08 4.32e-08 –
isoleucylisoleucine – – – 1.67 1.97e-04 3.49e-04 –
2-linoleoylglycerophosphoethanolamine – – – 1.67 3.13e-06 7.36e-06 –
1-oleoylplasmenylethanolamine – – – 1.67 1.30e-04 2.34e-04 –
leucylasparagine – – – 1.67 1.04e-03 1.66e-03 –
2-methylbutyrylcarnitine – – – 1.67 1.20e-05 5.47e-05 –
arachidonate – – – 1.67 6.68e-07 5.57e-06 –
1-myristoylglycerophosphocholine – – – 1.66 0.10 0.12 –
2-oleoylglycerophosphoinositol – – – 1.66 0.03 0.04 –
arabitol – – – 1.66 4.05e-05 1.62e-04 –
cytidine 5'-monophospho-N-acetylneuraminic acid – – – 1.65 3.56e-07 9.80e-07 –
2-hydroxyglutarate – – – 1.65 6.57e-07 1.76e-06 –
butyryl-carnitine – – – 1.65 7.21e-05 2.57e-04 –
xylonate – – – 1.65 8.79e-05 1.61e-04 –
erythritol – – – 1.64 2.41e-08 8.37e-08 –
2-aminoadipate – – – 1.64 9.14e-04 2.35e-03 –
2-oleoylglycerophosphoethanolamine – – – 1.64 8.71e-07 2.30e-06 –
5-hydroxytryptophan – – – 1.64 6.54e-05 1.22e-04 –
C-glycosyltryptophan – – – 1.64 4.42e-09 1.80e-08 –
alpha-tocopherol – – – 1.64 1.11e-07 1.35e-06 –
anthranilate – – – 1.64 4.70e-04 7.84e-04 –
ribulose – – – 1.64 3.12e-05 1.29e-04 –
malate – – – 1.63 2.73e-06 1.64e-05 –
4-hydroxybutyrate – – – 1.63 8.97e-05 1.64e-04 –
isoleucylglycine – – – 1.63 5.59e-06 2.96e-05 –
N-acetylglucosamine 6-phosphate – – – 1.63 2.05e-06 4.90e-06 –
1-linoleoylglycerol – – – 1.63 1.30e-03 3.21e-03 –
alpha-tocopherol – – – 1.63 1.26e-07 3.79e-07 –
1-myristoylglycerol – – – 1.63 8.69e-08 2.71e-07 –
2-stearoylglycerophosphoinositol – – – 1.63 5.45e-06 2.96e-05 –
N-acetylneuraminate – – – 1.63 3.29e-06 7.72e-06 –
cysteine-glutathione disulfide – – – 1.62 1.56e-04 2.78e-04 –
pyruvate – – – 1.62 2.46e-04 4.24e-04 –
2-hydroxypalmitate – – – 1.62 2.84e-07 7.95e-07 –
histidylvaline – – – 1.62 0.02 0.02 –
2-docosahexaenoylglycerophosphoethanolamine – – – 1.62 2.40e-05 4.82e-05 –
4-hydroxybutyrate – – – 1.61 5.85e-05 2.16e-04 –
uracil – – – 1.61 3.52e-07 9.71e-07 –
arabitol – – – 1.61 4.52e-06 1.04e-05 –
arachidate – – – 1.61 2.64e-09 1.13e-08 –
prolyltyrosine – – – 1.61 3.73e-05 7.32e-05 –
2-aminooctanoate – – – 1.61 1.01e-03 1.62e-03 –
N-palmitoyl-sphingosine – – – 1.61 1.19e-06 3.04e-06 –
2-palmitoylglycerol – – – 1.61 3.03e-03 6.68e-03 –
phenylpyruvate – – – 1.60 5.05e-05 9.64e-05 –
2-aminoheptanoate – – – 1.60 1.61e-07 4.79e-07 –
15-methylpalmitate – – – 1.60 2.12e-08 7.42e-08 –
arginylvaline – – – 1.59 0.04 0.05 –
N-acetylthreonine – – – 1.59 2.34e-08 8.15e-08 –
1-margaroylglycerophosphocholine – – – 1.58 0.19 0.22 –
eicosapentaenoate – – – 1.58 2.01e-04 6.25e-04 –
5-methyltetrahydrofolate – – – 1.57 9.39e-06 4.58e-05 –
1-arachidonoylglycerophosphocholine – – – 1.57 0.13 0.16 –
gamma-aminobutyrate – – – 1.57 2.37e-05 4.82e-05 –
threonylphenylalanine – – – 1.57 1.86e-03 4.36e-03 –
phytosphingosine – – – 1.57 0.05 0.07 –
phosphoethanolamine – – – 1.56 6.02e-04 1.61e-03 –
stearoylcarnitine – – – 1.56 0.09 0.14 –
phenylalanylisoleucine – – – 1.55 2.53e-03 3.87e-03 –
1-docosahexaenoylglycerophosphocholine – – – 1.55 0.11 0.13 –
glycylproline – – – 1.55 1.07e-06 2.76e-06 –
inosine – – – 1.55 2.70e-06 1.64e-05 –
2-hydroxy-3-methylvalerate – – – 1.55 1.93e-04 3.43e-04 –
guanosine – – – 1.55 2.30e-05 9.80e-05 –
pro-pro-pro – – – 1.55 2.35e-04 4.09e-04 –
1-stearoylplasmenylethanolamine – – – 1.55 0.27 0.31 –
ethanolamine – – – 1.55 6.32e-05 1.18e-04 –
cystathionine – – – 1.55 1.09e-03 2.73e-03 –
biopterin – – – 1.55 2.99e-03 4.51e-03 –
sorbitol – – – 1.55 1.96e-04 3.47e-04 –
pseudo uridine – – – 1.55 1.53e-12 1.67e-11 –
stearoyl-arachidonoyl-glycerophosphoinositol – – – 1.54 3.00e-11 2.24e-10 –
alanine – – – 1.54 5.57e-06 1.26e-05 –
1-arachidonylglycerol – – – 1.54 1.10e-06 2.83e-06 –
riboflavin – – – 1.54 8.23e-07 6.57e-06 –
orotate – – – 1.54 3.21e-04 9.22e-04 –
glycylvaline – – – 1.53 1.07e-04 1.94e-04 –
1-palmitoylglycerophosphoinositol – – – 1.53 7.17e-04 1.17e-03 –
beta-hydroxyisovaleroylcarnitine – – – 1.53 8.09e-06 1.77e-05 –
1-linoleoylglycerophosphoethanolamine – – – 1.53 2.78e-04 8.18e-04 –
anserine – – – 1.52 1.52e-04 4.82e-04 –
prolylproline – – – 1.52 1.35e-03 3.28e-03 –
dimethylarginine – – – 1.52 9.15e-05 3.16e-04 –
uracil – – – 1.52 3.33e-05 1.37e-04 –
2-palmitoleoylglycerophosphocholine – – – 1.51 0.03 0.05 –
xanthine – – – 1.50 1.07e-03 2.70e-03 –
glucuronate – – – 1.50 4.04e-09 1.66e-08 –
coenzyme A – – – 1.50 9.60e-04 2.44e-03 –
1-linoleoylglycerophosphocholine – – – 1.50 0.07 0.11 –
phenylalanylserine – – – 1.49 3.35e-04 9.49e-04 –
N-acetylalanine – – – 1.49 1.35e-08 4.92e-08 –
fumarate – – – 1.49 9.26e-07 2.42e-06 –
erythritol – – – 1.49 1.03e-06 7.81e-06 –
1-linoleoylglycerophosphoinositol – – – 1.49 0.02 0.03 –
2-linolenoylglycerophosphocholine – – – 1.49 0.06 0.08 –
1-oleoylglycerophosphoethanolamine – – – 1.49 3.67e-05 7.24e-05 –
N-acetylglutamate – – – 1.49 1.56e-03 3.77e-03 –
N-octanoylglycine – – – 1.49 1.80e-03 2.80e-03 –
2-myristoylglycerophosphocholine – – – 1.49 0.02 0.04 –
prostaglandin E2 – – – 1.48 0.04 0.07 –
histidyltryptophan – – – 1.48 8.71e-03 0.01 –
1-linoleoylglycerophosphoethanolamine – – – 1.48 1.24e-05 2.63e-05 –
myristoleate – – – 1.48 3.04e-03 6.68e-03 –
tyrosylleucine – – – 1.48 1.79e-03 4.23e-03 –
linoleoylcarnitine – – – 1.48 0.14 0.17 –
isobutyrylcarnitine – – – 1.48 2.19e-03 3.36e-03 –
N-acetyl-aspartyl-glutamate – – – 1.47 5.73e-03 8.24e-03 –
methionylphenylalanine – – – 1.47 2.25e-03 5.17e-03 –
homoarginine – – – 1.47 1.09e-03 1.74e-03 –
nicotinamide – – – 1.47 5.70e-07 1.53e-06 –
tyrosylglycine – – – 1.47 3.89e-04 1.07e-03 –
N-acetylarginine – – – 1.47 8.95e-06 1.93e-05 –
N-acetylvaline – – – 1.46 1.89e-08 6.75e-08 –
5-aminovalerate – – – 1.46 8.27e-05 1.52e-04 –
2-arachidonoylglycerophosphocholine – – – 1.46 0.14 0.17 –
adenosine – – – 1.46 2.27e-04 3.97e-04 –
ergothioneine – – – 1.46 4.53e-04 7.56e-04 –
glycine – – – 1.46 1.19e-06 3.04e-06 –
glutamate – – – 1.46 2.96e-10 1.62e-09 –
glutamine – – – 1.45 2.10e-07 6.06e-07 –
fructose – – – 1.45 1.11e-03 2.76e-03 –
leucylproline – – – 1.45 4.09e-03 8.72e-03 –
10-heptadecenoate (17:1n7) – – – 1.45 2.80e-03 6.20e-03 –
1-palmitoylglycerol – – – 1.45 2.76e-04 4.73e-04 –
N1-methyladenosine – – – 1.45 7.56e-05 2.68e-04 –
tyrosine – – – 1.45 6.83e-08 2.18e-07 –
isoleucine – – – 1.45 2.49e-08 8.56e-08 –
asparagine – – – 1.45 4.85e-09 1.95e-08 –
Ac-Ser-Asp-Lys-Pro-OH – – – 1.44 4.04e-04 6.84e-04 –
galactose 1-phosphate – – – 1.44 3.77e-04 6.40e-04 –
stearate – – – 1.44 1.74e-10 1.04e-09 –
creatine – – – 1.44 4.71e-05 1.82e-04 –
gamma-glutamylphenylalanine – – – 1.43 7.37e-05 1.37e-04 –
norophthalmate – – – 1.43 6.11e-03 8.77e-03 –
1-margaroylglycerophosphoethanolamine – – – 1.43 0.06 0.07 –
mannose-6-phosphate – – – 1.43 0.01 0.02 –
bilirubin (E,E) – – – 1.43 0.05 0.07 –
1-nonadecanoylglycerophosphocholine – – – 1.43 0.03 0.04 –
2-oleoylglycerophosphoserine – – – 1.42 5.50e-03 7.92e-03 –
1-docosahexaenoylglycerophosphoethanolamine – – – 1.42 3.34e-04 5.68e-04 –
myristate – – – 1.42 7.20e-04 1.86e-03 –
methionine – – – 1.42 6.32e-06 1.42e-05 –
dihydroxyacetone phosphate – – – 1.41 2.39e-05 4.82e-05 –
1-docosahexaenoylglycerol – – – 1.41 6.14e-05 1.16e-04 –
15-methylpalmitate (isobar with 2-methylpalmitate) – – – 1.41 1.32e-03 3.25e-03 –
stearoyl-arachidonoyl-glycerophosphocholine – – – 1.40 2.39e-05 4.82e-05 –
isovalerylcarnitine – – – 1.40 4.90e-03 7.16e-03 –
3-hydroxyoctanoate – – – 1.40 6.85e-07 1.83e-06 –
tyrosylalanine – – – 1.40 3.15e-03 4.71e-03 –
nicotinamide – – – 1.40 9.14e-06 4.51e-05 –
2-eicosatrienoylglycerophosphocholine – – – 1.40 0.02 0.04 –
hypoxanthine – – – 1.40 4.90e-08 1.60e-07 –
1-stearoylglycerophosphocholine – – – 1.40 0.22 0.26 –
ethanolamine – – – 1.40 9.55e-04 2.44e-03 –
N-acetylmethionine – – – 1.40 9.64e-06 2.07e-05 –
valylaspartate – – – 1.40 6.05e-04 1.61e-03 –
N-formylmethionine – – – 1.40 6.08e-05 1.15e-04 –
threonine – – – 1.39 3.60e-08 1.20e-07 –
taurine – – – 1.39 1.79e-03 4.23e-03 –
C-glycosyltryptophan – – – 1.39 1.90e-06 1.19e-05 –
orotate – – – 1.39 8.50e-03 0.01 –
oleate – – – 1.39 2.87e-05 5.75e-05 –
N-acetylisoleucine – – – 1.39 1.94e-03 3.01e-03 –
ribose 5-phosphate – – – 1.39 0.03 0.05 –
2-palmitoleoylglycerophosphoethanolamine – – – 1.39 0.02 0.04 –
phenylalanine – – – 1.39 1.29e-06 3.26e-06 –
phosphoethanolamine – – – 1.39 1.32e-06 3.29e-06 –
methyl glucopyranoside – – – 1.38 0.02 0.03 –
N-formylmethionine – – – 1.38 1.26e-04 4.12e-04 –
arabinose – – – 1.38 0.02 0.04 –
proline – – – 1.37 6.24e-08 2.01e-07 –
indolelactate – – – 1.37 2.00e-05 4.11e-05 –
tyrosylarginine – – – 1.37 0.03 0.04 –
glycylglycine – – – 1.37 7.86e-05 1.46e-04 –
margarate – – – 1.37 3.38e-04 9.50e-04 –
homocitrulline – – – 1.37 4.25e-05 8.24e-05 –
beta-tocopherol – – – 1.37 0.02 0.02 –
myristate – – – 1.36 4.37e-05 8.42e-05 –
alpha-hydroxyisovaleroyl carnitine – – – 1.36 9.77e-03 0.01 –
alpha-glutamylglutamate – – – 1.36 8.36e-03 0.01 –
gamma-glutamylleucine – – – 1.36 2.30e-03 3.53e-03 –
Isobar: ribulose 5-phosphate, xylulose 5-phosphate – – – 1.36 4.60e-03 9.76e-03 –
cytidine-5'-diphosphoethanolamine – – – 1.36 6.09e-04 1.61e-03 –
valine – – – 1.35 1.31e-06 3.29e-06 –
alanylarginine – – – 1.35 0.05 0.07 –
N2-acetyllysine – – – 1.35 1.09e-03 1.74e-03 –
oleoyl-linoleoyl-glycerophosphoinositol – – – 1.35 2.29e-05 4.67e-05 –
guanosine 5'- monophosphate – – – 1.35 7.99e-03 0.02 –
adenosine – – – 1.35 3.51e-04 9.81e-04 –
gamma-aminobutyrate – – – 1.35 6.75e-03 0.01 –
2-aminobutyrate – – – 1.35 2.36e-07 6.68e-07 –
squalene – – – 1.35 3.15e-03 6.89e-03 –
xylulose – – – 1.34 0.04 0.06 –
allo-isoleucine – – – 1.34 7.74e-04 1.25e-03 –
phenylalanylproline – – – 1.34 2.35e-03 5.37e-03 –
leucine – – – 1.34 6.60e-06 1.47e-05 –
arginylproline – – – 1.34 0.02 0.02 –
3-methylhistidine – – – 1.34 0.02 0.03 –
oleoyl-linoleoyl-glycerophosphocholine – – – 1.34 6.32e-05 1.18e-04 –
glycerol – – – 1.34 3.04e-04 8.83e-04 –
pro-pro-pro – – – 1.34 3.03e-04 8.83e-04 –
tryptophylglutamate – – – 1.34 8.26e-03 0.01 –
hypotaurine – – – 1.34 3.06e-03 4.59e-03 –
cyclo(L-phe-L-pro) – – – 1.34 1.90e-03 2.94e-03 –
stearoyl-arachidonoyl-glycerophosphocholine – – – 1.33 9.03e-07 2.37e-06 –
N-acetylthreonine – – – 1.33 4.85e-05 1.84e-04 –
2-oleoylglycerophosphoserine – – – 1.33 0.02 0.04 –
spermidine – – – 1.33 3.50e-03 7.57e-03 –
alpha-hydroxyisovalerate – – – 1.33 1.94e-07 5.64e-07 –
glycerol-2-phosphate – – – 1.33 4.36e-04 1.20e-03 –
palmitate – – – 1.33 5.94e-06 1.34e-05 –
valylglycine – – – 1.33 0.02 0.03 –
trans-4-hydroxyproline – – – 1.33 2.64e-04 7.82e-04 –
serine – – – 1.33 2.21e-04 3.89e-04 –
N-acetylalanine – – – 1.32 1.10e-04 3.76e-04 –
quinolinate – – – 1.32 0.12 0.17 –
linoleate – – – 1.32 1.85e-03 2.87e-03 –
1-stearoylglycerol – – – 1.32 2.70e-03 6.02e-03 –
palmitoleate – – – 1.32 0.04 0.06 –
1-arachidonoylglycerophosphoinositol – – – 1.32 0.02 0.03 –
taurine – – – 1.32 1.59e-05 3.35e-05 –
1-stearoylglycerol – – – 1.32 9.95e-05 1.81e-04 –
fructose – – – 1.32 2.39e-03 3.66e-03 –
cholesterol – – – 1.32 3.70e-05 7.26e-05 –
1-stearoylglycerophosphoethanolamine – – – 1.32 0.02 0.04 –
glutamate, gamma-methyl ester – – – 1.31 5.37e-04 1.45e-03 –
N4-acetylcytidine – – – 1.31 5.37e-07 1.46e-06 –
adenosine 3',5'-cyclic monophosphate – – – 1.31 0.02 0.03 –
1,3-dihydroxyacetone – – – 1.31 2.54e-03 5.72e-03 –
myristoyl sphingomyelin – – – 1.31 9.50e-06 2.04e-05 –
flavin adenine dinucleotide – – – 1.31 1.25e-03 3.10e-03 –
N6-methyladenosine – – – 1.30 0.03 0.04 –
proline – – – 1.30 3.44e-06 2.04e-05 –
1-stearoylglycerophosphoethanolamine – – – 1.30 0.02 0.02 –
glycylphenylalanine – – – 1.30 0.06 0.09 –
margarate – – – 1.30 1.75e-06 4.28e-06 –
palmitoyl-linoleoyl-glycerophosphoinositol – – – 1.30 6.35e-04 1.04e-03 –
N-acetylglutamate – – – 1.30 7.15e-03 0.01 –
mannitol – – – 1.30 0.05 0.07 –
tryptophylglutamate – – – 1.30 0.02 0.03 –
tyrosine – – – 1.30 4.53e-05 1.76e-04 –
isoleucine – – – 1.30 1.52e-05 6.88e-05 –
1-oleoylglycerophosphocholine – – – 1.29 0.29 0.35 –
phosphate – – – 1.29 1.75e-07 5.16e-07 –
N-acetylneuraminate – – – 1.29 0.01 0.02 –
methionine – – – 1.29 3.26e-04 9.31e-04 –
oleoyl-linoleoyl-glycerophosphocholine – – – 1.29 8.93e-08 2.77e-07 –
malate – – – 1.29 2.33e-06 5.53e-06 –
dehydroascorbate – – – 1.29 0.12 0.17 –
pyroglutamine – – – 1.28 7.92e-05 2.78e-04 –
adenosine 3'-monophosphate – – – 1.28 0.02 0.03 –
2-oleoylglycerophosphoinositol – – – 1.28 0.04 0.06 –
palmitoyl-oleoyl-glycerophosphocholine – – – 1.28 4.18e-05 8.12e-05 –
N-delta-acetylornithine – – – 1.28 8.26e-03 0.01 –
1-heptadecanoylglycerophosphocholine – – – 1.28 0.09 0.14 –
o-sulfo-l-tyrosine – – – 1.28 1.62e-06 3.97e-06 –
palmitoyl-arachidonoyl-glycerophosphocholine – – – 1.28 3.33e-03 4.97e-03 –
3-methylxanthine – – – 1.28 0.06 0.07 –
cis-vaccenate (18:1n7) – – – 1.27 8.20e-03 0.02 –
cytidine – – – 1.27 0.02 0.04 –
valylhistidine – – – 1.27 0.25 0.28 –
2-hydroxystearate – – – 1.27 0.05 0.07 –
choline phosphate – – – 1.27 0.01 0.02 –
2-stearoylglycerophosphocholine – – – 1.27 0.50 0.54 –
2-hydroxypalmitate – – – 1.27 2.06e-03 4.77e-03 –
spermine – – – 1.27 4.86e-03 0.01 –
phenylalanine – – – 1.27 2.45e-04 7.36e-04 –
cytidine 5'-monophosphate – – – 1.27 1.60e-03 3.83e-03 –
acetyl CoA – – – 1.26 0.01 0.02 –
2-palmitoylglycerophosphocholine – – – 1.26 0.37 0.41 –
5-dodecenoate (12:1n7) – – – 1.26 0.04 0.06 –
fructose-6-phosphate – – – 1.26 0.02 0.04 –
adenine – – – 1.26 6.38e-03 0.01 –
beta-alanine – – – 1.26 0.03 0.04 –
N-acetyltaurine – – – 1.26 4.04e-03 5.99e-03 –
orotidine – – – 1.26 0.07 0.09 –
glycylvaline – – – 1.26 0.05 0.08 –
1-palmitoleoylglycerophosphocholine – – – 1.26 0.60 0.63 –
leucine – – – 1.26 2.35e-04 7.12e-04 –
1-myristoylglycerophosphocholine – – – 1.25 0.13 0.18 –
alpha-hydroxyisocaproate – – – 1.25 0.01 0.03 –
sarcosine – – – 1.25 8.15e-03 0.02 –
pentadecanoate – – – 1.25 7.73e-03 0.02 –
1-palmitoylglycerol – – – 1.25 0.03 0.06 –
gamma-glutamylthreonine – – – 1.25 4.99e-03 7.26e-03 –
2-aminobutyrate – – – 1.24 2.07e-04 6.30e-04 –
gamma-glutamylleucine – – – 1.24 0.02 0.03 –
glutamate – – – 1.24 1.96e-04 6.14e-04 –
squalene – – – 1.24 0.02 0.02 –
1-oleoylglycerophosphoethanolamine – – – 1.24 0.04 0.06 –
oleic ethanolamide – – – 1.24 0.16 0.22 –
o-tyrosine – – – 1.24 0.05 0.07 –
glycerol-3-phosphate – – – 1.24 0.02 0.03 –
methioninesulfoxide – – – 1.23 4.82e-03 7.06e-03 –
phenylalanylproline – – – 1.23 0.04 0.05 –
1-palmitoylglycerophosphocholine – – – 1.23 0.38 0.42 –
argininosuccinate – – – 1.23 0.03 0.03 –
stearate – – – 1.23 3.73e-03 7.98e-03 –
2-hydroxybutyrate – – – 1.23 1.60e-05 3.36e-05 –
alanine – – – 1.23 2.40e-03 5.46e-03 –
gamma-tocopherol – – – 1.23 0.02 0.03 –
2-piperidinone – – – 1.22 0.14 0.17 –
alpha-hydroxyisovalerate – – – 1.22 8.51e-03 0.02 –
threonine – – – 1.22 2.05e-04 6.29e-04 –
pantothenate – – – 1.21 0.01 0.03 –
N-acetyl-3-methylhistidine – – – 1.21 0.03 0.04 –
3-aminoisobutyrate – – – 1.21 0.01 0.02 –
sedoheptulose-7-phosphate – – – 1.21 0.01 0.02 –
3-hydroxydecanoate – – – 1.21 4.35e-04 7.30e-04 –
flavin mononucleotide – – – 1.21 6.69e-03 0.01 –
phenylalanylaspartate – – – 1.21 0.02 0.04 –
urea – – – 1.21 1.90e-06 4.62e-06 –
glycodeoxycholate – – – 1.21 0.13 0.16 –
1-arachidoylglycerophosphocholine – – – 1.21 0.39 0.43 –
methioninesulfoxide – – – 1.20 0.03 0.05 –
2-docosahexaenoylglycerophosphocholine – – – 1.20 0.20 0.26 –
glycine – – – 1.20 5.38e-03 0.01 –
2-docosapentaenoylglycerophosphocholine – – – 1.20 0.06 0.10 –
valine – – – 1.20 4.83e-04 1.31e-03 –
Ac-Ser-Asp-Lys-Pro-OH – – – 1.20 0.06 0.09 –
ergothioneine – – – 1.20 0.07 0.10 –
palmitoylcarnitine – – – 1.20 0.50 0.55 –
phytosphingosine – – – 1.19 0.35 0.41 –
glycyltyrosine – – – 1.19 0.10 0.15 –
2-linoleoylglycerophosphoethanolamine – – – 1.19 0.38 0.44 –
cyclo(gly-pro) – – – 1.19 2.60e-03 3.96e-03 –
dihydroxyacetone phosphate – – – 1.19 0.05 0.08 –
gamma-glutamyllysine – – – 1.19 0.18 0.21 –
beta-hydroxyisovalerate – – – 1.19 6.16e-03 8.83e-03 –
pipecolate – – – 1.19 1.96e-03 4.57e-03 –
palmitoyl-arachidonoyl-glycerophosphocholine – – – 1.19 0.03 0.04 –
mannitol – – – 1.19 0.08 0.10 –
glucose-6-phosphate – – – 1.19 0.07 0.09 –
gamma-glutamyl-valine – – – 1.18 0.10 0.15 –
phosphoglycolate – – – 1.18 0.01 0.02 –
methionylleucine – – – 1.18 0.11 0.16 –
tyrosylglutamate – – – 1.18 0.08 0.10 –
urate – – – 1.18 0.01 0.03 –
dihydroorotate – – – 1.18 0.40 0.45 –
prostaglandin B2 – – – 1.18 0.03 0.05 –
phenylalanylaspartate – – – 1.17 0.18 0.21 –
4-guanidinobutanoate – – – 1.17 0.05 0.06 –
tyrosylvaline – – – 1.17 0.03 0.05 –
cystine – – – 1.17 0.33 0.39 –
palmitoyl ethanolamide – – – 1.17 0.19 0.25 –
serine – – – 1.17 0.03 0.05 –
N-acetylserine – – – 1.17 9.53e-03 0.01 –
guanosine 3'-monophosphate – – – 1.17 0.35 0.42 –
isobutyrylcarnitine – – – 1.17 0.15 0.21 –
gamma-glutamyl-2-aminobutyrate – – – 1.17 0.33 0.37 –
5-oxoproline – – – 1.17 0.06 0.08 –
2-linoleoylglycerophosphocholine – – – 1.17 0.47 0.53 –
1-stearoylglycerophosphocholine – – – 1.17 0.52 0.58 –
prolylserine – – – 1.16 0.43 0.47 –
palmitate – – – 1.16 0.06 0.09 –
7-beta-hydroxycholesterol – – – 1.16 0.04 0.07 –
prolylproline – – – 1.16 0.17 0.20 –
cyclo(L-phe-D-pro) – – – 1.16 0.30 0.34 –
1-palmitoleoylglycerophosphocholine – – – 1.16 0.37 0.43 –
N-acetylglucosamine 6-phosphate – – – 1.16 0.33 0.39 –
5-aminovalerate – – – 1.16 0.18 0.24 –
indolelactate – – – 1.16 0.17 0.22 –
palmitoleoyl sphingomyelin – – – 1.16 5.27e-03 7.63e-03 –
S-methylcysteine – – – 1.16 0.03 0.05 –
urea – – – 1.15 0.06 0.09 –
palmitoyl sphingomyelin – – – 1.15 0.02 0.03 –
mannose – – – 1.15 0.24 0.28 –
phosphate – – – 1.15 6.97e-04 1.81e-03 –
adenosine 5'-diphosphate – – – 1.15 0.35 0.41 –
histidine – – – 1.15 5.24e-03 7.61e-03 –
hypotaurine – – – 1.15 0.26 0.33 –
gamma-glutamylphenylalanine – – – 1.14 0.10 0.15 –
N-acetylglucosamine 6-sulfate – – – 1.14 0.27 0.34 –
1-pentadecanoylglycerophosphocholine – – – 1.14 0.10 0.15 –
isovalerylcarnitine – – – 1.14 0.22 0.29 –
glutarylcarnitine – – – 1.14 0.13 0.18 –
1-palmitoylglycerophosphoethanolamine – – – 1.13 0.27 0.34 –
3-hydroxybutyrate – – – 1.13 0.10 0.14 –
N-acetylglycine – – – 1.13 0.13 0.18 –
1-methylurate – – – 1.13 0.42 0.48 –
1-eicosapentaenoylglycerophosphocholine – – – 1.13 0.44 0.48 –
hydroxybutyrylcarnitine – – – 1.13 0.27 0.34 –
N-acetylleucine – – – 1.13 6.99e-03 9.96e-03 –
1-oleoylglycerophosphoinositol – – – 1.13 0.23 0.27 –
hypoxanthine – – – 1.13 3.73e-03 7.98e-03 –
arabonate – – – 1.13 0.13 0.18 –
biliverdin – – – 1.12 0.31 0.36 –
pseudo uridine – – – 1.12 7.88e-03 0.02 –
lathosterol – – – 1.12 0.29 0.33 –
phosphoglycolate – – – 1.12 0.29 0.35 –
symmetric dimethylarginine – – – 1.12 0.48 0.52 –
N-methyl proline – – – 1.12 1.96e-03 3.02e-03 –
2-oleoylglycerophosphocholine – – – 1.12 0.62 0.66 –
2-docosahexaenoylglycerophosphoethanolamine – – – 1.12 0.59 0.64 –
2-stearoylglycerophosphoethanolamine – – – 1.11 0.31 0.35 –
1-oleoylglycerophosphoserine – – – 1.11 0.18 0.21 –
prostaglandin A2 – – – 1.11 0.04 0.07 –
uridine – – – 1.11 9.62e-03 0.02 –
cysteine sulfinic acid – – – 1.11 0.41 0.45 –
2-arachidonoylglycerophosphoethanolamine – – – 1.10 0.17 0.20 –
methylphosphate – – – 1.10 0.15 0.21 –
glutamine – – – 1.10 0.03 0.05 –
caproate – – – 1.10 0.02 0.02 –
tyrosylglutamate – – – 1.10 0.27 0.34 –
N6-acetyllysine – – – 1.10 0.30 0.34 –
adenosine 3',5'-diphosphate – – – 1.10 0.66 0.69 –
leucylhistidine – – – 1.10 0.05 0.08 –
arginine – – – 1.10 0.25 0.32 –
glycylglycine – – – 1.10 0.37 0.43 –
linoleate – – – 1.10 0.25 0.32 –
carnosine – – – 1.09 0.54 0.58 –
adenosine 5'-diphosphoribose – – – 1.09 0.57 0.63 –
N6-acetyllysine – – – 1.09 0.29 0.35 –
N-methylpipecolate – – – 1.09 1.75e-03 2.73e-03 –
gamma-tocopherol – – – 1.09 0.48 0.52 –
2-methylmalonyl carnitine – – – 1.09 0.41 0.45 –
ophthalmate – – – 1.09 0.58 0.61 –
linolenate – – – 1.09 0.38 0.42 –
1-palmitoylglycerophosphoethanolamine – – – 1.09 0.41 0.45 –
xylonate – – – 1.09 0.37 0.43 –
ranitidine – – – 1.09 0.31 0.38 –
fumarate – – – 1.09 0.24 0.31 –
pentadecanoate – – – 1.09 0.03 0.04 –
pterin – – – 1.09 0.48 0.52 –
3-hydroxyisobutyrate – – – 1.09 0.32 0.36 –
3-hydroxybutyrate – – – 1.08 0.11 0.13 –
acisoga – – – 1.08 0.02 0.02 –
N-acetylglycine – – – 1.08 0.02 0.02 –
glycylalanine – – – 1.08 0.46 0.50 –
tryptophan betaine – – – 1.08 0.21 0.25 –
histidylisoleucine – – – 1.08 0.58 0.63 –
gamma-glutamyltyrosine – – – 1.08 0.71 0.74 –
1-methylurate – – – 1.08 0.17 0.21 –
2-hydroxystearate – – – 1.08 0.19 0.25 –
lidocaine – – – 1.08 0.26 0.33 –
N-acetylserine – – – 1.08 0.26 0.33 –
1,7-dimethylurate – – – 1.08 0.22 0.26 –
inosine 5'-monophosphate – – – 1.08 0.41 0.47 –
1,2-propanediol – – – 1.07 0.46 0.50 –
myristoleoyl sphingomyelin – – – 1.07 0.35 0.39 –
glucose-6-phosphate – – – 1.07 0.45 0.51 –
glycylthreonine – – – 1.07 0.42 0.48 –
palmitoyl-linoleoyl-glycerophosphocholine – – – 1.07 0.20 0.23 –
laurate – – – 1.07 0.10 0.12 –
1,2-propanediol – – – 1.07 0.36 0.43 –
palmitoyl sphingomyelin – – – 1.07 0.02 0.03 –
nicotinamide adenine dinucleotide – – – 1.07 0.59 0.62 –
cholesterol – – – 1.07 0.15 0.20 –
guanosine 3'-monophosphate – – – 1.07 0.54 0.57 –
2-palmitoylglycerophosphoethanolamine – – – 1.07 0.45 0.49 –
alpha-ketoglutarate – – – 1.07 0.36 0.40 –
3-(cystein-s-yl)acetaminophen – – – 1.07 0.23 0.27 –
2-hydroxybutyrate – – – 1.06 0.29 0.35 –
escitalopram – – – 1.06 0.23 0.30 –
alpha-hydroxycaproate – – – 1.06 0.65 0.68 –
creatinine – – – 1.06 0.05 0.07 –
4-acetamidophenol – – – 1.06 0.26 0.33 –
N-acetylmethionine – – – 1.05 0.53 0.59 –
riboflavin – – – 1.05 0.48 0.52 –
flavin mononucleotide – – – 1.05 0.46 0.50 –
4-acetaminophen sulfate – – – 1.05 0.37 0.43 –
N-6-trimethyllysine – – – 1.05 0.56 0.60 –
cholate – – – 1.05 0.41 0.45 –
sedoheptulose-7-phosphate – – – 1.04 0.69 0.73 –
leukotriene B4 – – – 1.04 0.84 0.86 –
gamma-glutamylmethionine – – – 1.04 0.73 0.76 –
hydroxybutyrylcarnitine – – – 1.03 0.62 0.64 –
lidocaine – – – 1.03 0.54 0.58 –
succinylcarnitine – – – 1.03 0.70 0.73 –
1-palmitoylglycerophosphocholine – – – 1.03 0.90 0.92 –
7-alpha-hydroxycholesterol – – – 1.03 0.76 0.78 –
oleate – – – 1.03 0.69 0.73 –
N-acetyl-1-methylhistidine – – – 1.03 0.82 0.84 –
N-delta-acetylornithine – – – 1.03 0.69 0.73 –
caprate – – – 1.03 0.69 0.73 –
16-hydroxypalmitate – – – 1.03 0.61 0.63 –
diltiazem – – – 1.02 0.42 0.46 –
N-oleoyltaurine – – – 1.02 0.85 0.87 –
hydrochlorothiazide – – – 1.02 0.21 0.27 –
choline – – – 1.02 0.56 0.59 –
paraxanthine – – – 1.02 0.91 0.93 –
3-methylxanthine – – – 1.02 0.67 0.71 –
1-linolenoylglycerophosphocholine – – – 1.02 0.94 0.94 –
anthranilate – – – 1.02 0.32 0.39 –
chenodeoxycholate – – – 1.01 0.93 0.94 –
arginine – – – 1.01 0.81 0.84 –
choline – – – 1.01 0.79 0.81 –
cortisol – – – 1.01 0.93 0.94 –
2-stearoylglycerophosphocholine – – – 1.01 0.96 0.97 –
palmitoyl-linoleoyl-glycerophosphocholine – – – 1.01 0.81 0.83 –
1-arachidonoylglycerophosphoethanolamine – – – 1.01 0.92 0.93 –
celecoxib – – – 1.01 0.32 0.36 –
4-methylcatechol sulfate – – – 1.01 0.91 0.93 –
4-guanidinobutanoate – – – 1.01 0.95 0.96 –
theobromine – – – 1.01 0.92 0.93 –
hexanoylcarnitine – – – 1.00 0.96 0.97 –
theophylline – – – 1.00 0.94 0.95 –
mannose – – – 1.00 0.99 0.99 –
5-oxoproline – – – 1.00 0.99 0.99 –
metformin – – – 1.00 0.67 0.71 –
taurodeoxycholate – – – 1.00 0.99 0.99 –
cysteine-glutathione disulfide – – – 1.00 0.98 0.98 –
escitalopram – – – 1.00 0.32 0.36 –
3-hydroxyquinine – – – 1.00 0.32 0.39 –
3-aminoisobutyrate – – – 1.00 0.97 0.97 –
kynurenine – – – 1.00 0.97 0.97 –
piperine – – – 0.99 0.96 0.97 –
2-hydroxyacetaminophen sulfate – – – 0.99 0.72 0.75 –
cotinine – – – 0.99 0.32 0.39 –
2-methoxyacetaminophen sulfate – – – 0.99 0.73 0.76 –
4-acetamidophenol – – – 0.99 0.95 0.95 –
glycocholate – – – 0.99 0.94 0.95 –
desvenlafaxine – – – 0.99 0.31 0.37 –
7-methylxanthine – – – 0.99 0.92 0.93 –
N,O-didesmethylvenlafaxine glucuronide – – – 0.99 0.16 0.19 –
trigonelline – – – 0.99 0.78 0.81 –
hydrochlorothiazide – – – 0.99 0.27 0.31 –
3-methyl-2-oxovalerate – – – 0.98 0.69 0.73 –
urate – – – 0.98 0.56 0.60 –
hexanoylglycine – – – 0.98 0.87 0.89 –
sphinganine – – – 0.98 0.94 0.94 –
stachydrine – – – 0.98 0.61 0.64 –
creatinine – – – 0.98 0.52 0.56 –
indolin-2-one – – – 0.98 0.74 0.76 –
glucosamine-6-phosphate – – – 0.98 0.78 0.80 –
p-acetamidophenylglucuronide – – – 0.98 0.23 0.29 –
tetraethylene glycol – – – 0.98 0.66 0.71 –
gamma-glutamylmethionine – – – 0.98 0.78 0.80 –
desmethylnaproxen sulfate – – – 0.98 0.32 0.36 –
nicotinamide adenine dinucleotide – – – 0.97 0.77 0.79 –
valyltyrosine – – – 0.97 0.89 0.91 –
histidine – – – 0.97 0.59 0.64 –
metformin – – – 0.97 0.16 0.19 –
gamma-glutamylalanine – – – 0.97 0.78 0.80 –
quinine – – – 0.97 0.10 0.15 –
15-HETE – – – 0.97 0.88 0.90 –
2,3-dihydroxyisovalerate – – – 0.96 0.48 0.52 –
indoleacrylate – – – 0.96 0.63 0.68 –
3-hydroxyhippurate – – – 0.96 0.12 0.17 –
ranitidine – – – 0.96 0.32 0.36 –
indoleacetate – – – 0.96 0.51 0.54 –
methylprednisolone – – – 0.96 0.18 0.24 –
hexaethylene glycol – – – 0.96 0.51 0.57 –
valylalanine – – – 0.96 0.88 0.90 –
triethyleneglycol – – – 0.96 0.31 0.38 –
caproate – – – 0.96 0.49 0.55 –
naproxen – – – 0.96 0.32 0.36 –
tryptophan betaine – – – 0.95 0.51 0.57 –
linolenate – – – 0.95 0.64 0.69 –
1,3,7-trimethylurate – – – 0.95 0.17 0.20 –
2-oleoylglycerophosphoethanolamine – – – 0.95 0.84 0.86 –
sulfate – – – 0.95 0.66 0.68 –
1,3-dimethylurate – – – 0.95 0.12 0.18 –
lysine – – – 0.95 0.38 0.44 –
chiro-inositol – – – 0.95 0.43 0.49 –
aspartate – – – 0.95 0.32 0.36 –
gamma-glutamylglutamine – – – 0.95 0.60 0.63 –
N,O-didesmethyl venlafaxine – – – 0.95 0.11 0.13 –
inositol 1-phosphate – – – 0.95 0.53 0.59 –
heptaethylene glycol – – – 0.94 0.38 0.44 –
2-arachidonoylglycerophosphocholine – – – 0.94 0.81 0.83 –
o-desmethylvenlafaxine – – – 0.94 0.12 0.14 –
3-(N-acetyl-L-cystein-S-yl) acetaminophen – – – 0.94 0.09 0.11 –
theophylline – – – 0.94 0.51 0.55 –
phenylalanylglutamate – – – 0.94 0.61 0.66 –
1,5-anhydroglucitol – – – 0.94 0.15 0.21 –
2-hydroxyoctanoate – – – 0.94 0.56 0.59 –
theobromine – – – 0.94 0.23 0.29 –
gamma-glutamyltyrosine – – – 0.93 0.28 0.35 –
1,5-anhydroglucitol – – – 0.93 0.04 0.05 –
15-HETE – – – 0.93 0.73 0.76 –
isocitrate – – – 0.93 0.69 0.72 –
myristoleoylcarnitine – – – 0.93 0.82 0.84 –
2-stearoylglycerophosphoglycerol – – – 0.93 0.62 0.65 –
kynurenate – – – 0.93 0.28 0.32 –
2-eicosapentaenoylglycerophosphoethanolamine – – – 0.92 0.70 0.73 –
hexanoylcarnitine – – – 0.92 0.42 0.48 –
chiro-inositol – – – 0.92 0.26 0.30 –
lysine – – – 0.92 0.16 0.19 –
pentaethylene glycol – – – 0.92 0.21 0.27 –
2-docosapentaenoylglycerophosphoethanolamine – – – 0.92 0.73 0.76 –
ornithine – – – 0.92 0.11 0.13 –
glutarylcarnitine – – – 0.92 0.23 0.27 –
succinylcarnitine – – – 0.92 0.52 0.56 –
tyrosylhistidine – – – 0.92 0.58 0.62 –
myo-inositol – – – 0.92 0.27 0.34 –
benzoate – – – 0.91 0.06 0.08 –
2-methoxyacetaminophen sulfate – – – 0.91 0.04 0.05 –
caffeine – – – 0.91 0.05 0.08 –
3-methoxytyramine sulfate – – – 0.91 0.14 0.17 –
2-methoxyacetaminophen glucuronide – – – 0.91 0.07 0.09 –
2-hydroxyacetaminophen sulfate – – – 0.91 4.15e-03 6.13e-03 –
4-acetylphenol sulfate – – – 0.91 2.95e-03 4.47e-03 –
1,2-dipalmitoylglycerol – – – 0.91 0.17 0.20 –
p-acetamidophenylglucuronide – – – 0.90 2.63e-03 3.99e-03 –
glycerol-2-phosphate – – – 0.90 0.38 0.42 –
1,2-dipalmitoylglycerol – – – 0.90 0.43 0.49 –
4-acetaminophen sulfate – – – 0.90 0.21 0.24 –
3-hydroxy-2-ethylpropionate – – – 0.90 1.51e-03 2.37e-03 –
ornithine – – – 0.90 0.21 0.27 –
octaethylene glycol – – – 0.89 0.10 0.15 –
citrulline – – – 0.89 0.33 0.37 –
phenylalanylphenylalanine – – – 0.89 0.57 0.61 –
gluconate – – – 0.89 0.37 0.43 –
hippurate – – – 0.88 6.62e-04 1.08e-03 –
arabonate – – – 0.88 0.23 0.27 –
quinine – – – 0.88 0.05 0.07 –
caffeine – – – 0.88 0.02 0.03 –
1,3-dimethylurate – – – 0.88 0.02 0.02 –
1-oleoylglycerophosphoinositol – – – 0.87 0.23 0.30 –
scyllo-inositol – – – 0.87 0.19 0.25 –
hippurate – – – 0.87 1.75e-03 4.17e-03 –
citrulline – – – 0.87 0.16 0.22 –
cyclo(gly-pro) – – – 0.86 0.30 0.34 –
maltohexaose – – – 0.86 0.51 0.57 –
pantoprazole – – – 0.86 0.05 0.06 –
1-arachidonoylglycerophosphoethanolamine – – – 0.86 0.03 0.05 –
6-keto prostaglandin F1alpha – – – 0.86 0.43 0.49 –
7-alpha-hydroxy-3-oxo-4-cholestenoate – – – 0.86 0.16 0.21 –
deoxycarnitine – – – 0.86 0.05 0.08 –
cystine – – – 0.86 0.51 0.55 –
2-arachidonoylglycerophosphoethanolamine – – – 0.86 0.45 0.50 –
2-palmitoylglycerophosphoethanolamine – – – 0.86 0.35 0.41 –
4-acetamidobutanoate – – – 0.86 0.32 0.36 –
N-acetylalliin – – – 0.86 6.23e-03 8.90e-03 –
1-oleoylglycerophosphoserine – – – 0.86 0.08 0.12 –
threonylproline – – – 0.85 0.25 0.29 –
N-acetylphenylalanine – – – 0.85 4.18e-03 6.17e-03 –
inositol 1-phosphate – – – 0.85 0.24 0.27 –
lauroylcarnitine – – – 0.85 0.35 0.39 –
N1-methyl-2-pyridone-5-carboxamide – – – 0.85 3.63e-05 7.16e-05 –
4-androsten-3beta,17beta-diol monosulfate – – – 0.85 2.56e-03 3.91e-03 –
taurochenodeoxycholate – – – 0.84 0.15 0.19 –
isovalerate – – – 0.84 0.09 0.12 –
2-palmitoylglycerophosphocholine – – – 0.84 0.57 0.63 –
oleoylcarnitine – – – 0.84 0.50 0.55 –
stearidonate – – – 0.84 0.18 0.21 –
1,3-dipalmitoylglycerol – – – 0.84 0.15 0.20 –
2-hydroxydecanoate – – – 0.84 4.29e-04 7.21e-04 –
glycochenodeoxycholate – – – 0.84 0.06 0.07 –
betaine – – – 0.83 2.97e-03 4.48e-03 –
N,N-dimethylsphingosine – – – 0.83 0.13 0.18 –
glycoursodeoxycholate – – – 0.83 0.05 0.06 –
aspartate – – – 0.83 0.02 0.03 –
carnitine – – – 0.83 0.01 0.03 –
methylphosphate – – – 0.83 0.09 0.11 –
catechol sulfate – – – 0.83 1.42e-04 4.58e-04 –
3-dehydrocarnitine – – – 0.82 0.01 0.02 –
4-methyl-2-oxopentanoate – – – 0.82 6.10e-03 0.01 –
taurocholate – – – 0.82 0.14 0.17 –
3-methylglutarylcarnitine – – – 0.82 0.05 0.07 –
myo-inositol – – – 0.82 5.82e-04 9.58e-04 –
quinate – – – 0.82 0.02 0.04 –
tartarate – – – 0.82 0.01 0.03 –
cysteinyl-glycine – – – 0.82 0.06 0.09 –
phenylacetylglutamine – – – 0.82 1.73e-06 1.11e-05 –
3-hydroxyhippurate – – – 0.82 0.02 0.02 –
2-stearoylglycerophosphoglycerol – – – 0.81 0.06 0.09 –
guanine – – – 0.81 0.28 0.34 –
acetylcarnitine – – – 0.80 6.43e-03 0.01 –
isovalerylglycine – – – 0.80 1.54e-04 2.76e-04 –
gamma-glutamylglutamine – – – 0.80 0.03 0.05 –
glycolithocholate sulfate – – – 0.80 4.42e-04 1.20e-03 –
p-cresol sulfate – – – 0.80 3.49e-07 3.41e-06 –
phenylcarnitine – – – 0.80 0.06 0.07 –
betaine – – – 0.79 2.03e-03 4.73e-03 –
azelate – – – 0.79 1.48e-04 4.73e-04 –
saccharin – – – 0.79 1.25e-03 1.97e-03 –
phenylacetylglutamine – – – 0.79 3.74e-09 1.55e-08 –
acetylcarnitine – – – 0.79 7.68e-06 1.69e-05 –
pelargonate – – – 0.78 4.53e-06 2.58e-05 –
maltose – – – 0.77 0.15 0.20 –
7-alpha-hydroxy-3-oxo-4-cholestenoate – – – 0.77 0.08 0.10 –
N-palmitoyltaurine – – – 0.76 0.08 0.10 –
carnitine – – – 0.76 1.28e-05 2.71e-05 –
N-ethylglycinexylidide – – – 0.76 1.17e-03 1.86e-03 –
deoxycholate – – – 0.76 3.76e-03 5.58e-03 –
N-acetyltyrosine – – – 0.76 8.79e-04 1.42e-03 –
16a-hydroxy dhea 3-sulfate – – – 0.75 8.51e-03 0.01 –
3-phenylpropionate – – – 0.75 3.54e-03 5.28e-03 –
maltose – – – 0.75 0.05 0.06 –
pyridoxate – – – 0.75 8.63e-09 3.26e-08 –
octanoylcarnitine – – – 0.75 0.10 0.12 –
4-methyl-2-oxopentanoate – – – 0.75 4.51e-03 6.61e-03 –
4-hydroxyhippurate – – – 0.75 3.04e-03 4.57e-03 –
stearidonate – – – 0.75 0.02 0.04 –
catechol sulfate – – – 0.75 2.85e-11 2.14e-10 –
scyllo-inositol – – – 0.75 1.55e-03 2.43e-03 –
phenol sulfate – – – 0.75 2.78e-10 1.53e-09 –
gamma-glutamylglutamate – – – 0.75 0.01 0.02 –
6-keto prostaglandin F1alpha – – – 0.75 0.18 0.21 –
1-palmitoylglycerophosphoserine – – – 0.75 0.09 0.11 –
indolepropionate – – – 0.75 0.02 0.02 –
5-alpha-androstan-3alpha,17beta-diol disulfate – – – 0.75 1.18e-03 1.87e-03 –
laurate – – – 0.75 1.03e-05 4.90e-05 –
benzoate – – – 0.74 3.96e-08 6.95e-07 –
pseudoephedrine – – – 0.74 0.01 0.03 –
phenol sulfate – – – 0.74 3.09e-09 1.36e-07 –
gluconate – – – 0.74 0.03 0.04 –
1,3-dipalmitoylglycerol – – – 0.74 3.95e-03 5.86e-03 –
3-indoxyl sulfate – – – 0.73 2.06e-05 9.05e-05 –
3-indoxyl sulfate – – – 0.73 3.89e-06 8.99e-06 –
androsterone sulfate – – – 0.73 2.10e-06 1.30e-05 –
p-cresol sulfate – – – 0.73 3.82e-10 2.02e-09 –
sphingosine – – – 0.72 0.21 0.24 –
malonylcarnitine – – – 0.72 2.77e-04 4.74e-04 –
quinate – – – 0.72 1.92e-06 4.65e-06 –
prostaglandin D2 – – – 0.72 0.04 0.05 –
sphinganine – – – 0.72 0.13 0.19 –
o-methylcatechol sulfate – – – 0.72 1.87e-10 1.11e-09 –
DSGEGDFXAEGGGVR – – – 0.72 0.02 0.03 –
N-ethylglycinexylidide – – – 0.71 6.23e-05 2.28e-04 –
taurolithocholate 3-sulfate – – – 0.71 2.92e-04 4.99e-04 –
3-methylglutarylcarnitine – – – 0.71 9.60e-07 2.50e-06 –
lauroylcarnitine – – – 0.71 3.48e-03 7.56e-03 –
kynurenine – – – 0.71 2.62e-03 5.88e-03 –
pregnen-diol disulfate – – – 0.70 8.63e-06 4.30e-05 –
propionylcarnitine – – – 0.70 2.45e-03 5.55e-03 –
creatine phosphate – – – 0.70 0.05 0.06 –
4-androsten-3beta,17beta-diol monosulfate – – – 0.70 3.50e-05 6.94e-05 –
pregn steroid monosulfate – – – 0.70 1.12e-04 3.77e-04 –
maltopentaose – – – 0.70 0.20 0.26 –
3-methyl-2-oxovalerate – – – 0.69 2.94e-03 4.45e-03 –
maltopentaose – – – 0.69 0.08 0.10 –
androsterone sulfate – – – 0.69 1.27e-08 4.67e-08 –
deoxycarnitine – – – 0.69 1.43e-06 3.55e-06 –
glutathione, oxidized – – – 0.69 0.09 0.14 –
allantoin – – – 0.69 1.48e-03 3.60e-03 –
pregnenolone sulfate – – – 0.69 2.31e-04 4.03e-04 –
glucose – – – 0.69 1.55e-06 3.81e-06 –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – – – 0.68 7.42e-08 9.87e-07 –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – – 0.68 5.39e-05 1.03e-04 –
3-methyl catechol sulfate – – – 0.68 2.36e-07 6.68e-07 –
4-androsten-3beta,17beta-diol disulfate – – – 0.66 2.43e-08 5.27e-07 –
cysteine sulfinic acid – – – 0.66 6.87e-04 1.80e-03 –
dehydroisoandrosterone sulfate – – – 0.66 3.75e-08 1.24e-07 –
3-methyl-2-oxobutyrate – – – 0.66 5.82e-04 9.58e-04 –
epiandrosterone sulfate – – – 0.66 9.00e-07 2.37e-06 –
pregn steroid monosulfate – – – 0.65 8.32e-08 2.62e-07 –
4-allylphenol sulfate – – – 0.65 4.59e-06 1.05e-05 –
4-methylcatechol sulfate – – – 0.65 4.38e-10 2.27e-09 –
glucose – – – 0.64 5.83e-05 2.16e-04 –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – – – 0.64 3.39e-10 1.84e-09 –
glycolithocholate sulfate – – – 0.64 1.42e-08 5.14e-08 –
pregnen-diol disulfate – – – 0.64 6.39e-09 2.50e-08 –
stearoyl sphingomyelin – – – 0.64 1.70e-06 1.11e-05 –
oleoyl sphingomyelin – – – 0.64 1.06e-06 2.75e-06 –
sphingosine – – – 0.63 0.10 0.15 –
5-alpha-androstan-3beta,17beta-diol disulfate – – – 0.63 1.09e-07 3.33e-07 –
citrate – – – 0.63 1.37e-03 2.15e-03 –
gamma-glutamylglutamate – – – 0.63 2.12e-05 4.34e-05 –
citrate – – – 0.63 1.57e-04 4.97e-04 –
glycocholenate sulfate – – – 0.63 2.88e-07 8.02e-07 –
valyllysine – – – 0.62 0.05 0.06 –
4-androsten-3beta,17beta-diol disulfate – – – 0.62 4.24e-10 2.23e-09 –
6-phosphogluconate – – – 0.61 7.21e-05 2.57e-04 –
maltotriose – – – 0.61 0.03 0.04 –
2-oleoylglycerophosphoglycerol – – – 0.61 4.51e-05 8.68e-05 –
4-androsten-3beta,17beta-diol disulfate – – – 0.61 1.06e-09 4.96e-09 –
pseudoephedrine – – – 0.61 1.58e-05 3.32e-05 –
ophthalmate – – – 0.60 7.55e-06 3.86e-05 –
taurocholenate sulfate – – – 0.60 3.39e-06 7.94e-06 –
propionylcarnitine – – – 0.60 3.79e-05 7.40e-05 –
acetylphosphate – – – 0.60 2.28e-10 1.31e-09 –
palmitoyl-oleoyl-glycerophosphoglycerol – – – 0.59 1.81e-08 6.53e-08 –
cinnamoylglycine – – – 0.59 1.45e-09 6.62e-09 –
2-palmitoylglycerophosphoglycerol – – – 0.58 7.37e-03 0.01 –
maltotetraose – – – 0.58 7.76e-03 0.02 –
tartronate – – – 0.58 6.78e-04 1.10e-03 –
corticosterone – – – 0.58 1.54e-04 2.76e-04 –
isobutyrylglycine – – – 0.57 2.93e-07 8.14e-07 –
dehydroisoandrosterone sulfate – – – 0.57 6.73e-07 5.57e-06 –
2-aminophenol sulfate – – – 0.55 1.43e-09 6.57e-09 –
nervonoyl sphingomyelin – – – 0.55 8.67e-11 5.58e-10 –
histamine – – – 0.54 1.19e-04 3.97e-04 –
6-phosphogluconate – – – 0.54 2.06e-04 3.64e-04 –
VGAHAGEYGAEALER – – – 0.54 2.34e-05 9.87e-05 –
octanoylcarnitine – – – 0.53 1.14e-06 8.31e-06 –
palmitoyl-palmitoyl-glycerophosphocholine – – – 0.53 4.56e-10 2.35e-09 –
tartarate – – – 0.53 3.47e-10 1.87e-09 –
glycerate – – – 0.53 9.88e-08 1.24e-06 –
4-ethylphenylsulfate – – – 0.53 6.21e-13 8.13e-12 –
lysylproline – – – 0.52 5.74e-04 9.50e-04 –
allantoin – – – 0.52 1.05e-12 1.20e-11 –
1-stearoylglycerophosphoglycerol – – – 0.51 8.33e-05 1.53e-04 –
nicotinamide adenine dinucleotide reduced – – – 0.51 8.25e-06 4.16e-05 –
maltotetraose – – – 0.50 1.45e-03 2.28e-03 –
stearoyl sphingomyelin – – – 0.50 7.90e-13 1.02e-11 –
o-cresol sulfate – – – 0.49 1.02e-10 6.43e-10 –
histidine – – – 0.49 1.68e-04 2.99e-04 –
decanoylcarnitine – – – 0.48 1.30e-06 3.27e-06 –
palmitoyl-palmitoyl-glycerophosphocholine – – – 0.48 1.19e-14 3.16e-13 –
inosine 5'-triphosphate – – – 0.47 3.36e-09 1.41e-08 –
maltotriose – – – 0.46 5.96e-04 9.78e-04 –
cys-gly, oxidized – – – 0.46 6.79e-05 1.26e-04 –
1-palmitoylglycerophosphoglycerol – – – 0.45 5.65e-05 1.07e-04 –
maltohexaose – – – 0.44 1.13e-04 2.04e-04 –
1-oleoylglycerophosphoglycerol – – – 0.44 2.69e-08 9.18e-08 –
4-vinylphenol sulfate – – – 0.43 2.70e-10 1.50e-09 –
threonate – – – 0.43 2.04e-09 9.97e-08 –
betaine aldehyde – – – 0.38 1.53e-09 6.92e-09 –
glycerate – – – 0.38 1.48e-16 1.07e-14 –
1-stearoylglycerophosphoglycerol – – – 0.37 9.41e-08 1.22e-06 –
12-HETE – – – 0.35 3.12e-08 6.22e-07 –
3-phosphoglycerate – – – 0.35 8.67e-11 7.61e-09 –
threonate – – – 0.34 3.41e-13 4.86e-12 –
palmitoyl-oleoyl-glycerophosphoglycerol – – – 0.31 1.70e-12 1.83e-11 –
N-methylglutamate – – – 0.30 1.17e-09 5.38e-09 –
2-phosphoglycerate – – – 0.30 5.52e-08 8.24e-07 –
heme – – – 0.28 1.30e-07 1.50e-06 –
ADSGEGDFXAEGGGVR – – – 0.26 3.76e-06 8.73e-06 –
2-phosphoglycerate – – – 0.25 2.59e-16 1.59e-14 –
phosphoenolpyruvate – – – 0.24 5.86e-14 1.17e-12 –
5-hydroxyindoleacetate – – – 0.23 6.42e-11 4.27e-10 –
phosphoenolpyruvate – – – 0.22 8.13e-12 8.92e-10 –
3-phosphoglycerate – – – 0.21 1.07e-13 1.78e-12 –
guanine – – – 0.19 1.14e-06 2.92e-06 –
heme – – – 0.17 2.60e-11 1.97e-10 –
2,3-diphosphoglycerate – – – 0.16 1.90e-19 7.59e-17 –
4-imidazoleacetate – – – 0.13 1.02e-17 2.16e-15 –
Metabolite Author-emphasized biomarkers Cutoff value AUROC (95%CI) Sensitivity (%) Specificity (%) Accuracy (%)
ascorbate – – – – – –
isoleucylleucine – – – – – –
glutathione, reduced – – – – – –
cytidine 5'-diphosphocholine – – – – – –
UDP-N-acetylglucosamine – – – – – –
phenylalanylleucine – – – – – –
leucylleucine – – – – – –
isoleucylvaline – – – – – –
xanthosine 5'-monophosphate – – – – – –
N(1)-acetylspermine – – – – – –
valylphenylalanine – – – – – –
alanylphenylalanine – – – – – –
threonylphenylalanine – – – – – –
UDP-glucuronate – – – – – –
UDP-N-acetylgalactosamine – – – – – –
valylthreonine – – – – – –
ascorbate – – – – – –
isoleucylalanine – – – – – –
alanyltyrosine – – – – – –
dehydroascorbate – – – – – –
aspartylphenylalanine – – – – – –
2'-deoxycytidine 5'-monophosphate – – – – – –
isoleucylserine – – – – – –
serylphenyalanine – – – – – –
threonylvaline – – – – – –
valylisoleucine – – – – – –
aspartyltryptophan – – – – – –
tyrosylleucine – – – – – –
2'-deoxyadenosine 5'-monophosphate – – – – – –
leucylglutamine – – – – – –
gamma-glutamylcysteine – – – – – –
2'-o-methylguanosine – – – – – –
isoleucylglutamine – – – – – –
bilirubin (Z,Z) – – – – – –
eicosenoylglycerol – – – – – –
phenylalanylvaline – – – – – –
uridine-5'-monophosphate – – – – – –
alanylleucine – – – – – –
docosadienoate – – – – – –
2'-deoxyguanosine – – – – – –
galactonate – – – – – –
5-methylthioadenosine – – – – – –
docosatrienoate – – – – – –
valylvaline – – – – – –
gulonic acid – – – – – –
2'-deoxyinosine – – – – – –
guanosine 5'- monophosphate – – – – – –
methionylphenylalanine – – – – – –
leucyltyrosine – – – – – –
adenylosuccinate – – – – – –
tyrosylisoleucine – – – – – –
methionylalanine – – – – – –
thymidine – – – – – –
tyrosylphenylalanine – – – – – –
glycerophosphoethanolamine – – – – – –
erucate – – – – – –
leucylphenylalanine – – – – – –
N-acetylputrescine – – – – – –
seryltyrosine – – – – – –
2-arachidonoylglycerophosphoinositol – – – – – –
serylmethionine – – – – – –
alpha-glutamylaspartate – – – – – –
N-methylnicotinamide – – – – – –
asparagylisoleucine – – – – – –
cytidine 5'-diphosphocholine – – – – – –
dihydrobiopterin – – – – – –
threonylleucine – – – – – –
alpha-glutamyltyrosine – – – – – –
glutamine-leucine – – – – – –
dihomo-linoleate – – – – – –
valylleucine – – – – – –
thymine – – – – – –
aspartylvaline – – – – – –
cytosine-2',3'-cyclic monophosphate – – – – – –
phenylalanylalanine – – – – – –
5-methyluridine V – – – – –
adrenate (22:4n6) – – – – – –
isoleucylasparagine – – – – – –
2'-deoxyuridine – – – – – –
putrescine – – – – – –
eicosenoate – – – – – –
asparagylleucine – – – – – –
aspartate-glutamate – – – – – –
leucylserine – – – – – –
leucylglycine – – – – – –
stearoylcarnitine – – – – – –
imidazole lactate – – – – – –
alanylvaline – – – – – –
arginylphenylalanine – – – – – –
isoleucyltyrosine – – – – – –
5,6-dihydrouracil – – – – – –
oxaloacetate – – – – – –
N6-carbamoylthreonyladenosine – – – – – –
tryptophylasparagine – – – – – –
coenzyme A – – – – – –
valylarginine – – – – – –
dihomo-linoleate – – – – – –
mead acid – – – – – –
valylserine – – – – – –
aspartylleucine – – – – – –
5,6-dihydrothymine – – – – – –
1-methylnicotinamide – – – – – –
leucylglutamate – – – – – –
imidazole propionate – – – – – –
homocysteine – – – – – –
pyridoxal – – – – – –
2-stearoylglycerol – – – – – –
cysteine – – – – – –
serylvaline – – – – – –
10-nonadecenoate (19:1n9) – – – – – –
leucylisoleucine – – – – – –
2-methylcitrate – – – – – –
putrescine – – – – – –
glycerophosphorylcholine – – – – – –
lysylphenylalanine – – – – – –
valylglycine – – – – – –
2-eicosatrienoylglycerophosphocholine – – – – – –
alanylmethionine – – – – – –
serylleucine – – – – – –
docosadienoate – – – – – –
lysyltyrosine – – – – – –
5,6-dihydrouracil V – – – – –
1-methylhistamine – – – – – –
phenylalanylarginine – – – – – –
isoleucylthreonine – – – – – –
2-palmitoleoylglycerophosphoethanolamine – – – – – –
1-eicosenoylglycerophosphocholine – – – – – –
nervonate – – – – – –
N6,N6-dimethyladenosine – – – – – –
aspartylphenylalanine – – – – – –
1-dihomo-linoleoylglycerophosphocholine – – – – – –
phenylalanylserine – – – – – –
3-hydroxy-3-methylglutarate – – – – – –
leucylalanine – – – – – –
isoleucylphenylalanine – – – – – –
2-eicosenoylglycerophosphocholine – – – – – –
alpha-hydroxyisocaproate – – – – – –
phenylalanylglycine – – – – – –
aspartylleucine – – – – – –
N2-methylguanosine – – – – – –
tryptophylglycine – – – – – –
quinolinate – – – – – –
cytidine-5'-diphosphoethanolamine – – – – – –
oleic ethanolamide – – – – – –
N1-methylguanosine – – – – – –
pro-hydroxy-pro – – – – – –
docosapentaenoate – – – – – –
phenyllactate – – – – – –
ribitol – – – – – –
leucylmethionine – – – – – –
adenosine 5'-diphosphate – – – – – –
N-acetylmannosamine – – – – – –
docosatrienoate – – – – – –
threonylisoleucine – – – – – –
docosapentaenoate – – – – – –
glycylisoleucine – – – – – –
xanthine – – – – – –
tiglyl carnitine – – – – – –
2-palmitoylglycerol – – – – – –
1-dihomo-linolenylglycerol – – – – – –
dihomo-linoleate – – – – – –
glycerophosphorylcholine – – – – – –
glutathione, oxidized – – – – – –
adenosine 5'-monophosphate – – – – – –
prolylphenylalanine – – – – – –
histidylisoleucine – – – – – –
leucylthreonine – – – – – –
dihomo-linoleate – – – – – –
serylphenyalanine – – – – – –
creatine – – – – – –
1-docosapentaenoylglycerophosphocholine – – – – – –
glycerol-3-phosphate – – – – – –
2'-deoxyguanosine – – – – – –
glycylleucine – – – – – –
alanylleucine – – – – – –
S-adenosylhomocysteine – – – – – –
threonylleucine – – – – – –
tyrosylvaline – – – – – –
ribulose – – – – – –
tyrosyltyrosine – – – – – –
xylitol – – – – – –
2-linoleoylglycerol – – – – – –
2-oleoylglycerophosphocholine – – – – – –
nicotinamide adenine dinucleotide phosphate – – – – – –
flavin adenine dinucleotide – – – – – –
inosine 5'-monophosphate – – – – – –
S-methylglutathione – – – – – –
S-lactoylglutathione – – – – – –
N-acetyl-glucosamine 1-phosphate – – – – – –
2'-deoxyinosine – – – – – –
glycylphenylalanine – – – – – –
ribonate – – – – – –
aspartylvaline – – – – – –
tyrosylglutamine – – – – – –
arginylleucine – – – – – –
glycyltryptophan – – – – – –
5-methyltetrahydrofolate – – – – – –
prolylglutamine – – – – – –
2-docosahexaenoylglycerophosphocholine – – – – – –
N6-succinyladenosine – – – – – –
ribose – – – – – –
gamma-glutamylisoleucine – – – – – –
S-lactoylglutathione – – – – – –
adrenate (22:4n6) – – – – – –
valylaspartate – – – – – –
1-methylhistidine – – – – – –
valylglutamate – – – – – –
UDP-glucuronate – – – – – –
isoleucylglycine – – – – – –
phenylalanyltyrosine – – – – – –
xylulose – – – – – –
adenosine 2'-monophosphate – – – – – –
galactose – – – – – –
N2,N2-dimethylguanosine – – – – – –
valylmethionine – – – – – –
3-hydroxyindolin-2-one – – – – – –
fucose – – – – – –
tyrosyllysine – – – – – –
erucate – – – – – –
N-acetylputrescine – – – – – –
1-eicosatrienoylglycerophosphocholine – – – – – –
glycyltyrosine – – – – – –
2-margaroylglycerophosphocholine – – – – – –
palmitoylcarnitine – – – – – –
adenine – – – – – –
alanylphenylalanine – – – – – –
N-acetylglucosamine – – – – – –
lactate – – – – – –
glycylleucine – – – – – –
thiamin diphosphate – – – – – –
pyroglutamylvaline – – – – – –
1-palmitoleoylglycerophosphoethanolamine – – – – – –
sorbitol – – – – – –
isoleucylaspartate – – – – – –
prostaglandin E1 – – – – – –
6-oxopiperidine-2-carboxylic acid – – – – – –
pyroglutamine – – – – – –
glutarate – – – – – –
fucose – – – – – –
2-hydroxyadipate – – – – – –
2-linoleoylglycerophosphoinositol – – – – – –
N-acetylgalactosamine – – – – – –
serylleucine – – – – – –
UDP-galactose – – – – – –
butyryl-carnitine – – – – – –
docosahexaenoate – – – – – –
docosapentaenoate – – – – – –
2-palmitoleoylglycerophosphocholine – – – – – –
asparagylvaline – – – – – –
glycerophosphoinositol – – – – – –
spermine – – – – – –
tryptophan – – – – – –
glycylmethionine – – – – – –
ribose 5-phosphate – – – – – –
alanylalanine – – – – – –
3-methylhistamine – – – – – –
1-palmitoylplasmenylethanolamine – – – – – –
prolylvaline – – – – – –
assymetric dimethylarginine – – – – – –
homoserine – – – – – –
cystathionine – – – – – –
N-acetylaspartate – – – – – –
pipecolate – – – – – –
3-(4-hydroxyphenyl)lactate – – – – – –
tryptophan – – – – – –
thymine – – – – – –
2'-deoxycytidine – – – – – –
docosapentaenoate – – – – – –
cis-vaccenate (18:1n7) – – – – – –
adenosine 5'-diphosphoribose – – – – – –
7-hydroxycholesterol – – – – – –
anserine – – – – – –
gamma-glutamyl-valine – – – – – –
methionine sulfone – – – – – –
gamma-glutamyltryptophan – – – – – –
ribitol – – – – – –
uridine monophosphate – – – – – –
1-oleoylglycerophosphocholine – – – – – –
fucose-1-phosphate – – – – – –
ribose – – – – – –
leucylglycine – – – – – –
erythronate – – – – – –
2-arachidonoyl glycerol – – – – – –
myristoleate – – – – – –
2-linoleoylglycerol – – – – – –
10-nonadecenoate (19:1n9) – – – – – –
N-acetyl-beta-alanine – – – – – –
N-acetylhistidine – – – – – –
arginylisoleucine – – – – – –
uridine-3'-monophosphate – – – – – –
adenosine 5'-monophosphate – – – – – –
xanthosine – – – – – –
erythronate – – – – – –
mannose-6-phosphate – – – – – –
arginyltyrosine – – – – – –
1-stearoylglycerophosphoinositol – – – – – –
cysteine – – – – – –
glutamine-leucine – – – – – –
3'-dephosphocoenzyme A – – – – – –
histidylphenylalanine – – – – – –
sarcosine – – – – – –
lysylisoleucine – – – – – –
guanosine 5'- monophosphate – – – – – –
cytidine-3'-monophosphate – – – – – –
2-aminoadipate – – – – – –
leucylhistidine – – – – – –
adenosine-5'-diphosphoglucose – – – – – –
2-oleoylglycerol – – – – – –
1-arachidonoylglycerophosphoinositol – – – – – –
glycerol – – – – – –
eicosenoate – – – – – –
xylitol – – – – – –
serylisoleucine – – – – – –
inosine – – – – – –
1-stearoylglycerophosphoinositol – – – – – –
palmitoyl ethanolamide – – – – – –
trans-4-hydroxyproline – – – – – –
4-hydroxyphenylpyruvate – – – – – –
mead acid – – – – – –
pro-hydroxy-pro – – – – – –
prostaglandin E2 – – – – – –
glutamate, gamma-methyl ester – – – – – –
lignocerate – – – – – –
2-linoleoylglycerophosphocholine – – – – – –
N-acetyl-aspartyl-glutamate – – – – – –
4-hydroxyphenylpyruvate – – – – – –
3-(4-hydroxyphenyl)lactate – – – – – –
N-stearoyltaurine – – – – – –
1-linoleoylglycerophosphocholine – – – – – –
xanthosine – – – – – –
guanidinoacetate – – – – – –
1-palmitoylplasmenylethanolamine – – – – – –
phenylalanylglycine – – – – – –
phenylalanylleucine – – – – – –
N1-methylguanosine – – – – – –
phenylalanylhistidine – – – – – –
prolylalanine – – – – – –
palmitoleate – – – – – –
isoleucylmethionine – – – – – –
S-methylcysteine – – – – – –
S-adenosylhomocysteine – – – – – –
cysteinyl-glycine – – – – – –
thymidine 3'-monophosphate – – – – – –
1-pentadecanoylglycerophosphocholine – – – – – –
prolylglutamate – – – – – –
docosahexaenoate – – – – – –
glucose 1-phosphate – – – – – –
prolyltryptophan – – – – – –
oleoylcarnitine – – – – – –
lactate – – – – – –
asparagine – – – – – –
valerylcarnitine – – – – – –
cytidine-3'-monophosphate – – – – – –
eicosapentaenoate – – – – – –
2-hydroxyglutarate – – – – – –
tyrosylglycine – – – – – –
3'-dephosphocoenzyme A – – – – – –
leucylserine – – – – – –
leucylglutamate – – – – – –
alpha-glutamyltyrosine – – – – – –
asparagylleucine – – – – – –
prostaglandin F2alpha – – – – – –
2-methylbutyrylcarnitine – – – – – –
3-methoxytyrosine – – – – – –
UDP-glucose – – – – – –
leucylleucine – – – – – –
adenosine 2'-monophosphate – – – – – –
3-methylhistidine – – – – – –
glutathione, reduced – – – – – –
homocysteine – – – – – –
cytidine 5'-monophosphate – – – – – –
1-oleoylglycerol – – – – – –
1-stearoylglycerophosphoserine – – – – – –
N-acetylaspartate – – – – – –
7-methylguanine – – – – – –
2-docosapentaenoylglycerophosphocholine – – – – – –
N-acetylglutamine – – – – – –
choline phosphate – – – – – –
spermidine – – – – – –
2-stearoylglycerophosphoinositol – – – – – –
10-heptadecenoate (17:1n7) – – – – – –
isoleucyltryptophan – – – – – –
leucylalanine – – – – – –
fructose-6-phosphate – – – – – –
phenylalanylglutamate – – – – – –
glycylproline – – – – – –
S-adenosylmethionine – – – – – –
arachidonate – – – – – –
guanosine – – – – – –
N1-methyladenosine – – – – – –
uridine – – – – – –
2-myristoylglycerophosphocholine – – – – – –
1-docosapentaenoylglycerophosphocholine – – – – – –
ethylmalonate – – – – – –
myristoylcarnitine – – – – – –
lysylleucine – – – – – –
adenosine 3'-monophosphate – – – – – –
prolylglycine – – – – – –
oleoyl-linoleoyl-glycerol – – – – – –
2'-deoxyadenosine 3'-monophosphate – – – – – –
1-palmitoylglycerophosphoinositol – – – – – –
isoleucylalanine – – – – – –
pantothenate – – – – – –
cytidine – – – – – –
beta-alanine – – – – – –
valerylcarnitine – – – – – –
2-myristoylglycerophosphoethanolamine – – – – – –
N2-methylguanosine – – – – – –
5-dodecenoate (12:1n7) – – – – – –
phenylalanylalanine – – – – – –
histidylleucine – – – – – –
1-linoleoylglycerol – – – – – –
isoleucylisoleucine – – – – – –
2-linoleoylglycerophosphoethanolamine – – – – – –
1-oleoylplasmenylethanolamine – – – – – –
leucylasparagine – – – – – –
2-methylbutyrylcarnitine – – – – – –
arachidonate – – – – – –
1-myristoylglycerophosphocholine – – – – – –
2-oleoylglycerophosphoinositol – – – – – –
arabitol – – – – – –
cytidine 5'-monophospho-N-acetylneuraminic acid – – – – – –
2-hydroxyglutarate – – – – – –
butyryl-carnitine – – – – – –
xylonate – – – – – –
erythritol – – – – – –
2-aminoadipate – – – – – –
2-oleoylglycerophosphoethanolamine – – – – – –
5-hydroxytryptophan – – – – – –
C-glycosyltryptophan – – – – – –
alpha-tocopherol – – – – – –
anthranilate – – – – – –
ribulose – – – – – –
malate – – – – – –
4-hydroxybutyrate – – – – – –
isoleucylglycine – – – – – –
N-acetylglucosamine 6-phosphate – – – – – –
1-linoleoylglycerol – – – – – –
alpha-tocopherol – – – – – –
1-myristoylglycerol – – – – – –
2-stearoylglycerophosphoinositol – – – – – –
N-acetylneuraminate – – – – – –
cysteine-glutathione disulfide – – – – – –
pyruvate – – – – – –
2-hydroxypalmitate – – – – – –
histidylvaline – – – – – –
2-docosahexaenoylglycerophosphoethanolamine – – – – – –
4-hydroxybutyrate – – – – – –
uracil – – – – – –
arabitol – – – – – –
arachidate – – – – – –
prolyltyrosine – – – – – –
2-aminooctanoate – – – – – –
N-palmitoyl-sphingosine – – – – – –
2-palmitoylglycerol – – – – – –
phenylpyruvate – – – – – –
2-aminoheptanoate – – – – – –
15-methylpalmitate – – – – – –
arginylvaline – – – – – –
N-acetylthreonine – – – – – –
1-margaroylglycerophosphocholine – – – – – –
eicosapentaenoate – – – – – –
5-methyltetrahydrofolate – – – – – –
1-arachidonoylglycerophosphocholine – – – – – –
gamma-aminobutyrate – – – – – –
threonylphenylalanine – – – – – –
phytosphingosine – – – – – –
phosphoethanolamine – – – – – –
stearoylcarnitine – – – – – –
phenylalanylisoleucine – – – – – –
1-docosahexaenoylglycerophosphocholine – – – – – –
glycylproline – – – – – –
inosine – – – – – –
2-hydroxy-3-methylvalerate – – – – – –
guanosine – – – – – –
pro-pro-pro – – – – – –
1-stearoylplasmenylethanolamine – – – – – –
ethanolamine – – – – – –
cystathionine – – – – – –
biopterin – – – – – –
sorbitol – – – – – –
pseudo uridine – – – – – –
stearoyl-arachidonoyl-glycerophosphoinositol – – – – – –
alanine – – – – – –
1-arachidonylglycerol – – – – – –
riboflavin – – – – – –
orotate – – – – – –
glycylvaline – – – – – –
1-palmitoylglycerophosphoinositol – – – – – –
beta-hydroxyisovaleroylcarnitine – – – – – –
1-linoleoylglycerophosphoethanolamine – – – – – –
anserine – – – – – –
prolylproline – – – – – –
dimethylarginine – – – – – –
uracil – – – – – –
2-palmitoleoylglycerophosphocholine – – – – – –
xanthine – – – – – –
glucuronate – – – – – –
coenzyme A – – – – – –
1-linoleoylglycerophosphocholine – – – – – –
phenylalanylserine – – – – – –
N-acetylalanine – – – – – –
fumarate – – – – – –
erythritol – – – – – –
1-linoleoylglycerophosphoinositol – – – – – –
2-linolenoylglycerophosphocholine – – – – – –
1-oleoylglycerophosphoethanolamine – – – – – –
N-acetylglutamate – – – – – –
N-octanoylglycine – – – – – –
2-myristoylglycerophosphocholine – – – – – –
prostaglandin E2 – – – – – –
histidyltryptophan – – – – – –
1-linoleoylglycerophosphoethanolamine – – – – – –
myristoleate – – – – – –
tyrosylleucine – – – – – –
linoleoylcarnitine – – – – – –
isobutyrylcarnitine – – – – – –
N-acetyl-aspartyl-glutamate – – – – – –
methionylphenylalanine – – – – – –
homoarginine – – – – – –
nicotinamide – – – – – –
tyrosylglycine – – – – – –
N-acetylarginine – – – – – –
N-acetylvaline – – – – – –
5-aminovalerate – – – – – –
2-arachidonoylglycerophosphocholine – – – – – –
adenosine – – – – – –
ergothioneine – – – – – –
glycine – – – – – –
glutamate – – – – – –
glutamine – – – – – –
fructose – – – – – –
leucylproline – – – – – –
10-heptadecenoate (17:1n7) – – – – – –
1-palmitoylglycerol – – – – – –
N1-methyladenosine – – – – – –
tyrosine – – – – – –
isoleucine – – – – – –
asparagine – – – – – –
Ac-Ser-Asp-Lys-Pro-OH – – – – – –
galactose 1-phosphate – – – – – –
stearate – – – – – –
creatine – – – – – –
gamma-glutamylphenylalanine – – – – – –
norophthalmate – – – – – –
1-margaroylglycerophosphoethanolamine – – – – – –
mannose-6-phosphate – – – – – –
bilirubin (E,E) – – – – – –
1-nonadecanoylglycerophosphocholine – – – – – –
2-oleoylglycerophosphoserine – – – – – –
1-docosahexaenoylglycerophosphoethanolamine – – – – – –
myristate – – – – – –
methionine – – – – – –
dihydroxyacetone phosphate – – – – – –
1-docosahexaenoylglycerol – – – – – –
15-methylpalmitate (isobar with 2-methylpalmitate) – – – – – –
stearoyl-arachidonoyl-glycerophosphocholine – – – – – –
isovalerylcarnitine – – – – – –
3-hydroxyoctanoate – – – – – –
tyrosylalanine – – – – – –
nicotinamide – – – – – –
2-eicosatrienoylglycerophosphocholine – – – – – –
hypoxanthine – – – – – –
1-stearoylglycerophosphocholine – – – – – –
ethanolamine – – – – – –
N-acetylmethionine – – – – – –
valylaspartate – – – – – –
N-formylmethionine – – – – – –
threonine – – – – – –
taurine – – – – – –
C-glycosyltryptophan – – – – – –
orotate – – – – – –
oleate – – – – – –
N-acetylisoleucine – – – – – –
ribose 5-phosphate – – – – – –
2-palmitoleoylglycerophosphoethanolamine – – – – – –
phenylalanine – – – – – –
phosphoethanolamine – – – – – –
methyl glucopyranoside – – – – – –
N-formylmethionine – – – – – –
arabinose – – – – – –
proline – – – – – –
indolelactate – – – – – –
tyrosylarginine – – – – – –
glycylglycine – – – – – –
margarate – – – – – –
homocitrulline – – – – – –
beta-tocopherol – – – – – –
myristate – – – – – –
alpha-hydroxyisovaleroyl carnitine – – – – – –
alpha-glutamylglutamate – – – – – –
gamma-glutamylleucine – – – – – –
Isobar: ribulose 5-phosphate, xylulose 5-phosphate – – – – – –
cytidine-5'-diphosphoethanolamine – – – – – –
valine – – – – – –
alanylarginine – – – – – –
N2-acetyllysine – – – – – –
oleoyl-linoleoyl-glycerophosphoinositol – – – – – –
guanosine 5'- monophosphate – – – – – –
adenosine – – – – – –
gamma-aminobutyrate – – – – – –
2-aminobutyrate – – – – – –
squalene – – – – – –
xylulose – – – – – –
allo-isoleucine – – – – – –
phenylalanylproline – – – – – –
leucine – – – – – –
arginylproline – – – – – –
3-methylhistidine – – – – – –
oleoyl-linoleoyl-glycerophosphocholine – – – – – –
glycerol – – – – – –
pro-pro-pro – – – – – –
tryptophylglutamate – – – – – –
hypotaurine – – – – – –
cyclo(L-phe-L-pro) – – – – – –
stearoyl-arachidonoyl-glycerophosphocholine – – – – – –
N-acetylthreonine – – – – – –
2-oleoylglycerophosphoserine – – – – – –
spermidine – – – – – –
alpha-hydroxyisovalerate – – – – – –
glycerol-2-phosphate – – – – – –
palmitate – – – – – –
valylglycine – – – – – –
trans-4-hydroxyproline – – – – – –
serine – – – – – –
N-acetylalanine – – – – – –
quinolinate – – – – – –
linoleate – – – – – –
1-stearoylglycerol – – – – – –
palmitoleate – – – – – –
1-arachidonoylglycerophosphoinositol – – – – – –
taurine – – – – – –
1-stearoylglycerol – – – – – –
fructose – – – – – –
cholesterol – – – – – –
1-stearoylglycerophosphoethanolamine – – – – – –
glutamate, gamma-methyl ester – – – – – –
N4-acetylcytidine – – – – – –
adenosine 3',5'-cyclic monophosphate – – – – – –
1,3-dihydroxyacetone – – – – – –
myristoyl sphingomyelin – – – – – –
flavin adenine dinucleotide – – – – – –
N6-methyladenosine – – – – – –
proline – – – – – –
1-stearoylglycerophosphoethanolamine – – – – – –
glycylphenylalanine – – – – – –
margarate – – – – – –
palmitoyl-linoleoyl-glycerophosphoinositol – – – – – –
N-acetylglutamate – – – – – –
mannitol – – – – – –
tryptophylglutamate – – – – – –
tyrosine – – – – – –
isoleucine – – – – – –
1-oleoylglycerophosphocholine – – – – – –
phosphate – – – – – –
N-acetylneuraminate – – – – – –
methionine – – – – – –
oleoyl-linoleoyl-glycerophosphocholine – – – – – –
malate – – – – – –
dehydroascorbate – – – – – –
pyroglutamine – – – – – –
adenosine 3'-monophosphate – – – – – –
2-oleoylglycerophosphoinositol – – – – – –
palmitoyl-oleoyl-glycerophosphocholine – – – – – –
N-delta-acetylornithine – – – – – –
1-heptadecanoylglycerophosphocholine – – – – – –
o-sulfo-l-tyrosine – – – – – –
palmitoyl-arachidonoyl-glycerophosphocholine – – – – – –
3-methylxanthine – – – – – –
cis-vaccenate (18:1n7) – – – – – –
cytidine – – – – – –
valylhistidine – – – – – –
2-hydroxystearate – – – – – –
choline phosphate – – – – – –
2-stearoylglycerophosphocholine – – – – – –
2-hydroxypalmitate – – – – – –
spermine – – – – – –
phenylalanine – – – – – –
cytidine 5'-monophosphate – – – – – –
acetyl CoA – – – – – –
2-palmitoylglycerophosphocholine – – – – – –
5-dodecenoate (12:1n7) – – – – – –
fructose-6-phosphate – – – – – –
adenine – – – – – –
beta-alanine – – – – – –
N-acetyltaurine – – – – – –
orotidine – – – – – –
glycylvaline – – – – – –
1-palmitoleoylglycerophosphocholine – – – – – –
leucine – – – – – –
1-myristoylglycerophosphocholine – – – – – –
alpha-hydroxyisocaproate – – – – – –
sarcosine – – – – – –
pentadecanoate – – – – – –
1-palmitoylglycerol – – – – – –
gamma-glutamylthreonine – – – – – –
2-aminobutyrate – – – – – –
gamma-glutamylleucine – – – – – –
glutamate – – – – – –
squalene – – – – – –
1-oleoylglycerophosphoethanolamine – – – – – –
oleic ethanolamide – – – – – –
o-tyrosine – – – – – –
glycerol-3-phosphate – – – – – –
methioninesulfoxide – – – – – –
phenylalanylproline – – – – – –
1-palmitoylglycerophosphocholine – – – – – –
argininosuccinate – – – – – –
stearate – – – – – –
2-hydroxybutyrate – – – – – –
alanine – – – – – –
gamma-tocopherol – – – – – –
2-piperidinone – – – – – –
alpha-hydroxyisovalerate – – – – – –
threonine – – – – – –
pantothenate – – – – – –
N-acetyl-3-methylhistidine – – – – – –
3-aminoisobutyrate – – – – – –
sedoheptulose-7-phosphate – – – – – –
3-hydroxydecanoate – – – – – –
flavin mononucleotide – – – – – –
phenylalanylaspartate – – – – – –
urea – – – – – –
glycodeoxycholate – – – – – –
1-arachidoylglycerophosphocholine – – – – – –
methioninesulfoxide – – – – – –
2-docosahexaenoylglycerophosphocholine – – – – – –
glycine – – – – – –
2-docosapentaenoylglycerophosphocholine – – – – – –
valine – – – – – –
Ac-Ser-Asp-Lys-Pro-OH – – – – – –
ergothioneine – – – – – –
palmitoylcarnitine – – – – – –
phytosphingosine – – – – – –
glycyltyrosine – – – – – –
2-linoleoylglycerophosphoethanolamine – – – – – –
cyclo(gly-pro) – – – – – –
dihydroxyacetone phosphate – – – – – –
gamma-glutamyllysine – – – – – –
beta-hydroxyisovalerate – – – – – –
pipecolate – – – – – –
palmitoyl-arachidonoyl-glycerophosphocholine – – – – – –
mannitol – – – – – –
glucose-6-phosphate – – – – – –
gamma-glutamyl-valine – – – – – –
phosphoglycolate – – – – – –
methionylleucine – – – – – –
tyrosylglutamate – – – – – –
urate – – – – – –
dihydroorotate – – – – – –
prostaglandin B2 – – – – – –
phenylalanylaspartate – – – – – –
4-guanidinobutanoate – – – – – –
tyrosylvaline – – – – – –
cystine – – – – – –
palmitoyl ethanolamide – – – – – –
serine – – – – – –
N-acetylserine – – – – – –
guanosine 3'-monophosphate – – – – – –
isobutyrylcarnitine – – – – – –
gamma-glutamyl-2-aminobutyrate – – – – – –
5-oxoproline – – – – – –
2-linoleoylglycerophosphocholine – – – – – –
1-stearoylglycerophosphocholine – – – – – –
prolylserine – – – – – –
palmitate – – – – – –
7-beta-hydroxycholesterol – – – – – –
prolylproline – – – – – –
cyclo(L-phe-D-pro) – – – – – –
1-palmitoleoylglycerophosphocholine – – – – – –
N-acetylglucosamine 6-phosphate – – – – – –
5-aminovalerate – – – – – –
indolelactate – – – – – –
palmitoleoyl sphingomyelin – – – – – –
S-methylcysteine – – – – – –
urea – – – – – –
palmitoyl sphingomyelin – – – – – –
mannose – – – – – –
phosphate – – – – – –
adenosine 5'-diphosphate – – – – – –
histidine – – – – – –
hypotaurine – – – – – –
gamma-glutamylphenylalanine – – – – – –
N-acetylglucosamine 6-sulfate – – – – – –
1-pentadecanoylglycerophosphocholine – – – – – –
isovalerylcarnitine – – – – – –
glutarylcarnitine – – – – – –
1-palmitoylglycerophosphoethanolamine – – – – – –
3-hydroxybutyrate – – – – – –
N-acetylglycine – – – – – –
1-methylurate – – – – – –
1-eicosapentaenoylglycerophosphocholine – – – – – –
hydroxybutyrylcarnitine – – – – – –
N-acetylleucine – – – – – –
1-oleoylglycerophosphoinositol – – – – – –
hypoxanthine – – – – – –
arabonate – – – – – –
biliverdin – – – – – –
pseudo uridine – – – – – –
lathosterol – – – – – –
phosphoglycolate – – – – – –
symmetric dimethylarginine – – – – – –
N-methyl proline – – – – – –
2-oleoylglycerophosphocholine – – – – – –
2-docosahexaenoylglycerophosphoethanolamine – – – – – –
2-stearoylglycerophosphoethanolamine – – – – – –
1-oleoylglycerophosphoserine – – – – – –
prostaglandin A2 – – – – – –
uridine – – – – – –
cysteine sulfinic acid – – – – – –
2-arachidonoylglycerophosphoethanolamine – – – – – –
methylphosphate – – – – – –
glutamine – – – – – –
caproate – – – – – –
tyrosylglutamate – – – – – –
N6-acetyllysine – – – – – –
adenosine 3',5'-diphosphate – – – – – –
leucylhistidine – – – – – –
arginine – – – – – –
glycylglycine – – – – – –
linoleate – – – – – –
carnosine – – – – – –
adenosine 5'-diphosphoribose – – – – – –
N6-acetyllysine – – – – – –
N-methylpipecolate – – – – – –
gamma-tocopherol – – – – – –
2-methylmalonyl carnitine – – – – – –
ophthalmate – – – – – –
linolenate – – – – – –
1-palmitoylglycerophosphoethanolamine – – – – – –
xylonate – – – – – –
ranitidine – – – – – –
fumarate – – – – – –
pentadecanoate – – – – – –
pterin – – – – – –
3-hydroxyisobutyrate – – – – – –
3-hydroxybutyrate – – – – – –
acisoga – – – – – –
N-acetylglycine – – – – – –
glycylalanine – – – – – –
tryptophan betaine – – – – – –
histidylisoleucine – – – – – –
gamma-glutamyltyrosine – – – – – –
1-methylurate – – – – – –
2-hydroxystearate – – – – – –
lidocaine – – – – – –
N-acetylserine – – – – – –
1,7-dimethylurate – – – – – –
inosine 5'-monophosphate – – – – – –
1,2-propanediol – – – – – –
myristoleoyl sphingomyelin – – – – – –
glucose-6-phosphate – – – – – –
glycylthreonine – – – – – –
palmitoyl-linoleoyl-glycerophosphocholine – – – – – –
laurate – – – – – –
1,2-propanediol – – – – – –
palmitoyl sphingomyelin – – – – – –
nicotinamide adenine dinucleotide – – – – – –
cholesterol – – – – – –
guanosine 3'-monophosphate – – – – – –
2-palmitoylglycerophosphoethanolamine – – – – – –
alpha-ketoglutarate – – – – – –
3-(cystein-s-yl)acetaminophen – – – – – –
2-hydroxybutyrate – – – – – –
escitalopram – – – – – –
alpha-hydroxycaproate – – – – – –
creatinine – – – – – –
4-acetamidophenol – – – – – –
N-acetylmethionine – – – – – –
riboflavin – – – – – –
flavin mononucleotide – – – – – –
4-acetaminophen sulfate – – – – – –
N-6-trimethyllysine – – – – – –
cholate – – – – – –
sedoheptulose-7-phosphate – – – – – –
leukotriene B4 – – – – – –
gamma-glutamylmethionine – – – – – –
hydroxybutyrylcarnitine – – – – – –
lidocaine – – – – – –
succinylcarnitine – – – – – –
1-palmitoylglycerophosphocholine – – – – – –
7-alpha-hydroxycholesterol – – – – – –
oleate – – – – – –
N-acetyl-1-methylhistidine – – – – – –
N-delta-acetylornithine – – – – – –
caprate – – – – – –
16-hydroxypalmitate – – – – – –
diltiazem – – – – – –
N-oleoyltaurine – – – – – –
hydrochlorothiazide – – – – – –
choline – – – – – –
paraxanthine – – – – – –
3-methylxanthine – – – – – –
1-linolenoylglycerophosphocholine – – – – – –
anthranilate – – – – – –
chenodeoxycholate – – – – – –
arginine – – – – – –
choline – – – – – –
cortisol – – – – – –
2-stearoylglycerophosphocholine – – – – – –
palmitoyl-linoleoyl-glycerophosphocholine – – – – – –
1-arachidonoylglycerophosphoethanolamine – – – – – –
celecoxib – – – – – –
4-methylcatechol sulfate – – – – – –
4-guanidinobutanoate – – – – – –
theobromine – – – – – –
hexanoylcarnitine – – – – – –
theophylline – – – – – –
mannose – – – – – –
5-oxoproline – – – – – –
metformin – – – – – –
taurodeoxycholate – – – – – –
cysteine-glutathione disulfide – – – – – –
escitalopram – – – – – –
3-hydroxyquinine – – – – – –
3-aminoisobutyrate – – – – – –
kynurenine – – – – – –
piperine – – – – – –
2-hydroxyacetaminophen sulfate – – – – – –
cotinine – – – – – –
2-methoxyacetaminophen sulfate – – – – – –
4-acetamidophenol – – – – – –
glycocholate – – – – – –
desvenlafaxine – – – – – –
7-methylxanthine – – – – – –
N,O-didesmethylvenlafaxine glucuronide – – – – – –
trigonelline – – – – – –
hydrochlorothiazide – – – – – –
3-methyl-2-oxovalerate – – – – – –
urate – – – – – –
hexanoylglycine – – – – – –
sphinganine – – – – – –
stachydrine – – – – – –
creatinine – – – – – –
indolin-2-one – – – – – –
glucosamine-6-phosphate – – – – – –
p-acetamidophenylglucuronide – – – – – –
tetraethylene glycol – – – – – –
gamma-glutamylmethionine – – – – – –
desmethylnaproxen sulfate – – – – – –
nicotinamide adenine dinucleotide – – – – – –
valyltyrosine – – – – – –
histidine – – – – – –
metformin – – – – – –
gamma-glutamylalanine – – – – – –
quinine – – – – – –
15-HETE – – – – – –
2,3-dihydroxyisovalerate – – – – – –
indoleacrylate – – – – – –
3-hydroxyhippurate – – – – – –
ranitidine – – – – – –
indoleacetate – – – – – –
methylprednisolone – – – – – –
hexaethylene glycol – – – – – –
valylalanine – – – – – –
triethyleneglycol – – – – – –
caproate – – – – – –
naproxen – – – – – –
tryptophan betaine – – – – – –
linolenate – – – – – –
1,3,7-trimethylurate – – – – – –
2-oleoylglycerophosphoethanolamine – – – – – –
sulfate – – – – – –
1,3-dimethylurate – – – – – –
lysine – – – – – –
chiro-inositol – – – – – –
aspartate – – – – – –
gamma-glutamylglutamine – – – – – –
N,O-didesmethyl venlafaxine – – – – – –
inositol 1-phosphate – – – – – –
heptaethylene glycol – – – – – –
2-arachidonoylglycerophosphocholine – – – – – –
o-desmethylvenlafaxine – – – – – –
3-(N-acetyl-L-cystein-S-yl) acetaminophen – – – – – –
theophylline – – – – – –
phenylalanylglutamate – – – – – –
1,5-anhydroglucitol – – – – – –
2-hydroxyoctanoate – – – – – –
theobromine – – – – – –
gamma-glutamyltyrosine – – – – – –
1,5-anhydroglucitol – – – – – –
15-HETE – – – – – –
isocitrate – – – – – –
myristoleoylcarnitine – – – – – –
2-stearoylglycerophosphoglycerol – – – – – –
kynurenate – – – – – –
2-eicosapentaenoylglycerophosphoethanolamine – – – – – –
hexanoylcarnitine – – – – – –
chiro-inositol – – – – – –
lysine – – – – – –
pentaethylene glycol – – – – – –
2-docosapentaenoylglycerophosphoethanolamine – – – – – –
ornithine – – – – – –
glutarylcarnitine – – – – – –
succinylcarnitine – – – – – –
tyrosylhistidine – – – – – –
myo-inositol – – – – – –
benzoate – – – – – –
2-methoxyacetaminophen sulfate – – – – – –
caffeine – – – – – –
3-methoxytyramine sulfate – – – – – –
2-methoxyacetaminophen glucuronide – – – – – –
2-hydroxyacetaminophen sulfate – – – – – –
4-acetylphenol sulfate – – – – – –
1,2-dipalmitoylglycerol – – – – – –
p-acetamidophenylglucuronide – – – – – –
glycerol-2-phosphate – – – – – –
1,2-dipalmitoylglycerol – – – – – –
4-acetaminophen sulfate – – – – – –
3-hydroxy-2-ethylpropionate – – – – – –
ornithine – – – – – –
octaethylene glycol – – – – – –
citrulline – – – – – –
phenylalanylphenylalanine – – – – – –
gluconate – – – – – –
hippurate – – – – – –
arabonate – – – – – –
quinine – – – – – –
caffeine – – – – – –
1,3-dimethylurate – – – – – –
1-oleoylglycerophosphoinositol – – – – – –
scyllo-inositol – – – – – –
hippurate – – – – – –
citrulline – – – – – –
cyclo(gly-pro) – – – – – –
maltohexaose – – – – – –
pantoprazole – – – – – –
1-arachidonoylglycerophosphoethanolamine – – – – – –
6-keto prostaglandin F1alpha – – – – – –
7-alpha-hydroxy-3-oxo-4-cholestenoate – – – – – –
deoxycarnitine – – – – – –
cystine – – – – – –
2-arachidonoylglycerophosphoethanolamine – – – – – –
2-palmitoylglycerophosphoethanolamine – – – – – –
4-acetamidobutanoate – – – – – –
N-acetylalliin – – – – – –
1-oleoylglycerophosphoserine – – – – – –
threonylproline – – – – – –
N-acetylphenylalanine – – – – – –
inositol 1-phosphate – – – – – –
lauroylcarnitine – – – – – –
N1-methyl-2-pyridone-5-carboxamide – – – – – –
4-androsten-3beta,17beta-diol monosulfate – – – – – –
taurochenodeoxycholate – – – – – –
isovalerate – – – – – –
2-palmitoylglycerophosphocholine – – – – – –
oleoylcarnitine – – – – – –
stearidonate – – – – – –
1,3-dipalmitoylglycerol – – – – – –
2-hydroxydecanoate – – – – – –
glycochenodeoxycholate – – – – – –
betaine – – – – – –
N,N-dimethylsphingosine – – – – – –
glycoursodeoxycholate – – – – – –
aspartate – – – – – –
carnitine – – – – – –
methylphosphate – – – – – –
catechol sulfate – – – – – –
3-dehydrocarnitine – – – – – –
4-methyl-2-oxopentanoate – – – – – –
taurocholate – – – – – –
3-methylglutarylcarnitine – – – – – –
myo-inositol – – – – – –
quinate – – – – – –
tartarate – – – – – –
cysteinyl-glycine – – – – – –
phenylacetylglutamine – – – – – –
3-hydroxyhippurate – – – – – –
2-stearoylglycerophosphoglycerol – – – – – –
guanine – – – – – –
acetylcarnitine – – – – – –
isovalerylglycine – – – – – –
gamma-glutamylglutamine – – – – – –
glycolithocholate sulfate – – – – – –
p-cresol sulfate – – – – – –
phenylcarnitine – – – – – –
betaine – – – – – –
azelate – – – – – –
saccharin – – – – – –
phenylacetylglutamine – – – – – –
acetylcarnitine – – – – – –
pelargonate – – – – – –
maltose – – – – – –
7-alpha-hydroxy-3-oxo-4-cholestenoate – – – – – –
N-palmitoyltaurine – – – – – –
carnitine – – – – – –
N-ethylglycinexylidide – – – – – –
deoxycholate – – – – – –
N-acetyltyrosine – – – – – –
16a-hydroxy dhea 3-sulfate – – – – – –
3-phenylpropionate – – – – – –
maltose – – – – – –
pyridoxate – – – – – –
octanoylcarnitine – – – – – –
4-methyl-2-oxopentanoate – – – – – –
4-hydroxyhippurate – – – – – –
stearidonate – – – – – –
catechol sulfate – – – – – –
scyllo-inositol – – – – – –
phenol sulfate – – – – – –
gamma-glutamylglutamate – – – – – –
6-keto prostaglandin F1alpha – – – – – –
1-palmitoylglycerophosphoserine – – – – – –
indolepropionate – – – – – –
5-alpha-androstan-3alpha,17beta-diol disulfate – – – – – –
laurate – – – – – –
benzoate – – – – – –
pseudoephedrine – – – – – –
phenol sulfate – – – – – –
gluconate – – – – – –
1,3-dipalmitoylglycerol – – – – – –
3-indoxyl sulfate – – – – – –
3-indoxyl sulfate – – – – – –
androsterone sulfate – – – – – –
p-cresol sulfate – – – – – –
sphingosine – – – – – –
malonylcarnitine – – – – – –
quinate – – – – – –
prostaglandin D2 – – – – – –
sphinganine – – – – – –
o-methylcatechol sulfate – – – – – –
DSGEGDFXAEGGGVR – – – – – –
N-ethylglycinexylidide – – – – – –
taurolithocholate 3-sulfate – – – – – –
3-methylglutarylcarnitine – – – – – –
lauroylcarnitine – – – – – –
kynurenine – – – – – –
pregnen-diol disulfate – – – – – –
propionylcarnitine – – – – – –
creatine phosphate – – – – – –
4-androsten-3beta,17beta-diol monosulfate – – – – – –
pregn steroid monosulfate – – – – – –
maltopentaose – – – – – –
3-methyl-2-oxovalerate – – – – – –
maltopentaose – – – – – –
androsterone sulfate – – – – – –
deoxycarnitine – – – – – –
glutathione, oxidized – – – – – –
allantoin – – – – – –
pregnenolone sulfate – – – – – –
glucose – – – – – –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – – – – – –
5-alpha-pregnan-3alpha,20beta-diol disulfate – – – – – –
3-methyl catechol sulfate – – – – – –
4-androsten-3beta,17beta-diol disulfate – – – – – –
cysteine sulfinic acid – – – – – –
dehydroisoandrosterone sulfate – – – – – –
3-methyl-2-oxobutyrate – – – – – –
epiandrosterone sulfate – – – – – –
pregn steroid monosulfate – – – – – –
4-allylphenol sulfate – – – – – –
4-methylcatechol sulfate – – – – – –
glucose – – – – – –
3-carboxy-4-methyl-5-propyl-2-furanpropanoate – – – – – –
glycolithocholate sulfate – – – – – –
pregnen-diol disulfate – – – – – –
stearoyl sphingomyelin – – – – – –
oleoyl sphingomyelin – – – – – –
sphingosine – – – – – –
5-alpha-androstan-3beta,17beta-diol disulfate – – – – – –
citrate – – – – – –
gamma-glutamylglutamate – – – – – –
citrate – – – – – –
glycocholenate sulfate – – – – – –
valyllysine – – – – – –
4-androsten-3beta,17beta-diol disulfate – – – – – –
6-phosphogluconate – – – – – –
maltotriose – – – – – –
2-oleoylglycerophosphoglycerol – – – – – –
4-androsten-3beta,17beta-diol disulfate – – – – – –
pseudoephedrine – – – – – –
ophthalmate – – – – – –
taurocholenate sulfate – – – – – –
propionylcarnitine – – – – – –
acetylphosphate – – – – – –
palmitoyl-oleoyl-glycerophosphoglycerol – – – – – –
cinnamoylglycine – – – – – –
2-palmitoylglycerophosphoglycerol – – – – – –
maltotetraose – – – – – –
tartronate – – – – – –
corticosterone – – – – – –
isobutyrylglycine – – – – – –
dehydroisoandrosterone sulfate – – – – – –
2-aminophenol sulfate – – – – – –
nervonoyl sphingomyelin – – – – – –
histamine – – – – – –
6-phosphogluconate – – – – – –
VGAHAGEYGAEALER – – – – – –
octanoylcarnitine – – – – – –
palmitoyl-palmitoyl-glycerophosphocholine – – – – – –
tartarate – – – – – –
glycerate – – – – – –
4-ethylphenylsulfate – – – – – –
lysylproline – – – – – –
allantoin – – – – – –
1-stearoylglycerophosphoglycerol – – – – – –
nicotinamide adenine dinucleotide reduced – – – – – –
maltotetraose – – – – – –
stearoyl sphingomyelin – – – – – –
o-cresol sulfate – – – – – –
histidine – – – – – –
decanoylcarnitine – – – – – –
palmitoyl-palmitoyl-glycerophosphocholine – – – – – –
inosine 5'-triphosphate – – – – – –
maltotriose – – – – – –
cys-gly, oxidized – – – – – –
1-palmitoylglycerophosphoglycerol – – – – – –
maltohexaose – – – – – –
1-oleoylglycerophosphoglycerol – – – – – –
4-vinylphenol sulfate – – – – – –
threonate – – – – – –
betaine aldehyde – – – – – –
glycerate – – – – – –
1-stearoylglycerophosphoglycerol – – – – – –
12-HETE – – – – – –
3-phosphoglycerate – – – – – –
threonate – – – – – –
palmitoyl-oleoyl-glycerophosphoglycerol – – – – – –
N-methylglutamate – – – – – –
2-phosphoglycerate – – – – – –
heme – – – – – –
ADSGEGDFXAEGGGVR – – – – – –
2-phosphoglycerate – – – – – –
phosphoenolpyruvate – – – – – –
5-hydroxyindoleacetate – – – – – –
phosphoenolpyruvate – – – – – –
3-phosphoglycerate – – – – – –
guanine – – – – – –
heme – – – – – –
2,3-diphosphoglycerate – – – – – –
4-imidazoleacetate – – – – – –

Paper graphical summary