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Supplemental Information for the paper:
Biomarkers of inflammation, immunosuppression and stress with active
disease are revealed by metabolomic profiling of tuberculosis patients
January Weiner 3rd1†, Shreemanta K. Parida1,5†, Jeroen Maertzdorf1, Gillian F. Black2,6,, Dirk
Repsilber3, Anna Telaar3, Robert P. Mohney4, Cordelia Arndt-Sullivan1,7, Christian A. Ganoza1,
Kellen C. Faé1, Gerhard Walzl2 and Stefan H.E. Kaufmann*1
1
Department of Immunology, Max Planck Institute for Infection Biology, Berlin, Germany;
2
Department of Biomedical Sciences, University of Stellenbosch, Cape Town, South Africa
3
Biomathematics / Bioinformatics group, Genetics and Biometry, Leibniz Institute for Farm
Animal Biology, FBN, Dummerstorf, Germany;
4
Metabolon, Inc., Durham, NC, USA;
5
Current Address: CEO, Vaccine Grand Challenge Program, Department of Biotechnology,
Ministry of Science and Technology, Government of India, New Delhi, India;
6
Current Address: The Sustainable Livelihoods Foundation, Cape Town, South Africa;
7
Current Address: Department of Biology, Humboldt University, Berlin, Germany;
†
Both authors contributed equally
*To whom correspondence should be addressed. E-mail: [email protected]
(S.H.E.K.); [email protected] (J.W.).
Inventory
Figures:
Figure S1. Fifteen to twenty metabolites suffice to distinguish between TB patients and latently
infected groups.
Figure S2. Heatmap showing relative levels of small metabolic compounds in TB patients
(TBactive) and latently infected individuals (TST+).
Figure S3. Network showing functional relationships between the small metabolic compounds in
TB patients, healthy uninfected and latently infected individuals.
Tables:
Table S1. Demographic characteristics of study subjects.
Table S2. Significant differences between serum concentrations of small metabolic compounds
between each two groups.
Table S3. Top 50 compounds sorted by importance from the random forests analysis of
biochemical compound discriminatory power between TST+ and TBactive.
Table S4. Significant clusters of small metabolic compounds containing at least five different
members.
Table S5. Gender and age information for all samples.
Table S6. Compound meta-data.
Table S7. All raw data summarized in a separate Excel file for easier access and processing.
Additional supplementary material including computer programs used for statistical
analysis can be found at http://tb:[email protected]/tb
Supplementary Figures
Figure S1. Fifteen to twenty metabolites suffice to distinguish between TB patients and latently
infected groups. Figure shows the decrease of the average classification error rate as a function
of the number of different small metabolic compounds chosen for the classification. Error bars
denote standard error of the mean of 50 re-sampling procedures.
Figure S2. Heatmap showing relative levels of small metabolic compounds in TB patients
(TBactive) and latently infected individuals (TST+). For purposes of illustration, 10 profiles from
each group were randomly assigned to a test set, and calculations were repeated for the
remaining training set. Left, training-set levels; only 50 compounds selected by variable
importance from the RF model were chosen. Right, test-set levels; all test set samples were
correctly assigned to a study class.
Figure S3. Network showing functional relationships between the small metabolic compounds in
TB patients, healthy uninfected and latently infected individuals. Nodes correspond to
metabolites; edges correspond to statistically significant correlation between residual small
metabolite profiles corrected for study classes. Colors correspond to differences between the
TST– and TBactive (A), TST+ and TBactive (B) or TST– and TST+ classes (C). Color intensity indicates
significance of difference with darker colors corresponding to more significant differences.
Metabolites with adjusted p value > 0.05 are not colored. Line widths correspond to the
absolute Spearman correlation coefficients corrected for groups (see “Methods”). Figure S3.A is
the same as Figure 3 in the Manuscript and has been included here for completeness.
A
B
C
Supplementary Tables
Table S1. Demographic characteristics of study subjects.
Group
Description
n
Age range, years
(SD)
Gender
(M/F)
TST–
Negative controls without M. tuberculosis
infection
46
10–62
15.0)
(27.7
±
29/17
TST+
Latent M. tuberculosis-infected individuals
46
12–57
11.9)
(27.4
±
29/17
TBactive
Patients with active TB symptoms
44
14–49 (26 ± 9.2)
ratio
25/19
Tablenotes: Active TB disease, TBactive; female, F; male, M; Mycobacterium tuberculosis, M.
tuberculosis; number, n; standard deviation, SD; tuberculin skin test (TST) negative, TST–; TST
positive, TST+.
Table S2. Significant differences between serum concentrations of small metabolic compounds
between each two groups. A), differences between TST- and TST+; B), differences between TSTand TBactive; C) differences between TST+ and TBactive. p denotes the p value from Wilcoxon rank
sum test; q is the p value corrected for multiple testing using false discovery rate correction
(Benjamini 1995). Only compounds for which the q value was smaller than 0.01 are shown
A)
Name
DSGEGDFXAEGGGVR*
ribose
X - 14208
ADpSGEGDFXAEGGGVR*
glycylvaline
hypoxanthine
5-oxoproline
X - 14205
N-acetylmethionine
X - 14189
p
1.24E-06
6.61E-07
9.63E-07
2.49E-06
4.70E-06
9.32E-06
1.87E-05
4.53E-05
1.14E-04
1.74E-04
q
0.00017
0.00017
0.00017
0.00026
0.00040
0.00066
0.00113
0.00239
0.00537
0.00735
B)
name
X - 10395
X - 12100
X - 9045
histidine
citrulline
X - 6307
cysteine
glycocholenate sulfate*
X - 02249_201
tryptophan
mannose
ADSGEGDFXAEGGGVR*
glutamine
taurocholenate sulfate*
X - 12850
pyroglutamine*
X - 6346
X - 11444
DSGEGDFXAEGGGVR*
HWESASXX*
X - 5907
X - 14658
citrate
X - 3094
cortisol
N-acetylneuraminate
creatine
1-myristoylglycerophosphocholine
X - 07765_201
X - 09789_201
threonine
kynurenine
X - 11805
phenylalanine
taurochenodeoxycholate
beta-hydroxyisovalerate
2-aminobutyrate
3-hydroxykynurenine
X - 13543
octadecanedioate
X - 12844
X - 9044
threonate
X - 11204
trans-4-hydroxyproline
X - 11530
1-linoleoylglycerophosphocholine
X - 02269_201
glycochenodeoxycholate
p
6.43E-014
4.72E-011
3.80E-010
2.30E-009
4.07E-009
4.43E-009
1.18E-008
2.22E-008
3.06E-008
3.57E-008
5.93E-008
9.50E-008
2.62E-007
4.14E-007
5.56E-007
7.97E-007
7.63E-007
9.01E-007
1.30E-006
1.66E-006
1.90E-006
2.35E-006
2.83E-006
3.25E-006
3.45E-006
3.96E-006
6.17E-006
9.96E-006
1.12E-005
1.40E-005
1.48E-005
1.91E-005
1.88E-005
1.98E-005
2.24E-005
2.39E-005
3.90E-005
3.89E-005
3.97E-005
4.12E-005
4.48E-005
5.20E-005
6.12E-005
6.09E-005
7.51E-005
7.48E-005
9.18E-005
9.10E-005
0.00012
q
2.73E-011
1.00E-008
5.37E-008
2.44E-007
3.13E-007
3.13E-007
7.12E-007
1.17E-006
1.44E-006
1.52E-006
2.29E-006
3.36E-006
8.55E-006
1.26E-005
1.57E-005
1.99E-005
1.99E-005
2.12E-005
2.91E-005
3.51E-005
3.83E-005
4.52E-005
5.22E-005
5.74E-005
5.85E-005
6.45E-005
9.69E-005
0.00015
0.00016
0.00020
0.00020
0.00025
0.00025
0.00025
0.00027
0.00028
0.00043
0.00043
0.00043
0.00044
0.00046
0.00053
0.00059
0.00059
0.00069
0.00069
0.00081
0.00081
0.00102
B) (continued)
Name
p
q
cysteine-glutathione disulfide
0.00013
0.00106
glycolithocholate sulfate*
0.00013
0.00106
X - 12851
0.00013
0.00106
X - 6227
0.00013
0.00106
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)
0.00014
0.00107
1-palmitoleoylglycerophosphocholine*
0.00019
0.00146
alpha-hydroxyisovalerate
0.00020
0.00150
X - 11549
0.00020
0.00152
X - 11452
0.00030
0.00221
X - 11538
0.00031
0.00225
betaine
0.00042
0.00295
4-vinylphenol sulfate
0.00043
0.00301
X - 12949
0.00045
0.00309
X - 11820
0.00061
0.00410
catechol sulfate
0.00064
0.00423
X - 11317
0.00071
0.00454
X - 12734
0.00070
0.00454
X - 12051
0.00072
0.00454
X - 11793
0.00073
0.00455
1-palmitoylglycerophosphocholine
0.00076
0.00468
X - 11327
0.00078
0.00475
taurolithocholate 3-sulfate
0.00089
0.00533
isovalerate
0.00097
0.00551
piperine
0.00098
0.00551
X - 12510
0.00099
0.00551
X - 13425
0.00097
0.00551
X - 14662
0.00099
0.00551
X - 12456
0.00104
0.00570
X - 3003
0.00106
0.00577
indoleacetate
0.00116
0.00624
3-phenylpropionate (hydrocinnamate)
0.00120
0.00630
X - 12268
0.00120
0.00630
bilirubin (E,E)*
0.00130
0.00670
stachydrine
0.00134
0.00684
methionine
0.00145
0.00730
ADpSGEGDFXAEGGGVR*
0.00153
0.00756
ascorbate (Vitamin C)
0.00157
0.00756
indolepropionate
0.00157
0.00756
X - 11522
0.00156
0.00756
X - 12536
0.00165
0.00788
X - 11470
0.00189
0.00892
taurocholate
0.00214
0.00998
C)
Name
X - 10395
X - 12100
histidine
cysteine
cysteine-glutathione disulfide
X - 3094
citrulline
N-acetylneuraminate
X - 3003
X - 9045
tryptophan
X - 13543
glycocholenate sulfate*
phenylalanine
X - 14056
X - 5907
glutamine
3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF)
X - 6307
X - 11805
X - 02269_201
cortisol
trans-4-hydroxyproline
gamma-glutamylglutamine
pyroglutamine*
X - 6227
X - 8766
X - 6346
kynurenine
ribose
X - 11469
mannose
X - 02249_201
1-linoleoylglycerophosphoethanolamine*
caprylate (8:0)
threonine
X - 13215
N-acetylmethionine
X - 9044
taurocholenate sulfate*
octadecanedioate
X - 12456
1-linoleoylglycerophosphocholine
glycylvaline
citrate
X - 12850
X - 14658
hypoxanthine
creatine
p
4.04E-14
3.42E-11
9.23E-11
2.67E-10
2.33E-10
4.60E-10
3.04E-09
4.07E-09
4.17E-09
9.21E-09
1.83E-08
4.62E-08
6.63E-08
6.63E-08
5.88E-08
5.77E-08
7.40E-08
8.51E-08
8.47E-08
1.80E-07
2.51E-07
3.51E-07
7.48E-07
8.99E-07
8.83E-07
1.17E-06
1.18E-06
1.59E-06
1.76E-06
1.77E-06
1.73E-06
2.43E-06
2.84E-06
2.95E-06
4.18E-06
4.45E-06
4.33E-06
6.12E-06
6.59E-06
6.92E-06
9.89E-06
1.02E-05
1.08E-05
1.25E-05
1.35E-05
1.32E-05
1.33E-05
1.40E-05
1.75E-05
q
1.71E-11
7.24E-09
1.30E-08
2.26E-08
2.26E-08
3.25E-08
1.84E-07
1.97E-07
1.97E-07
3.91E-07
7.05E-07
1.63E-06
1.76E-06
1.76E-06
1.76E-06
1.76E-06
1.84E-06
1.90E-06
1.90E-06
3.81E-06
5.07E-06
6.77E-06
1.38E-05
1.53E-05
1.53E-05
1.85E-05
1.85E-05
2.41E-05
2.42E-05
2.42E-05
2.42E-05
3.21E-05
3.65E-05
3.68E-05
5.06E-05
5.10E-05
5.10E-05
6.83E-05
7.17E-05
7.34E-05
1.02E-04
1.03E-04
1.07E-04
1.21E-04
1.22E-04
1.22E-04
1.22E-04
1.24E-04
1.51E-04
C) (continued)
Name
X - 14208
C-glycosyltryptophan*
pyroglutamylglycine
inosine
X - 09789_201
3-hydroxykynurenine
pelargonate (9:0)
heptanoate (7:0)
urea
X - 11820
2-aminobutyrate
glutamate
taurochenodeoxycholate
threonate
X - 9108
bilirubin (Z,Z)
X - 11317
X - 11859
caproate (6:0)
beta-hydroxyisovalerate
X - 11444
alpha-hydroxyisovalerate
X - 07765_201
X - 12844
X - 14147
xanthine
X - 13425
isovalerate
allantoin
inositol 1-phosphate (I1P)
3-methyl-2-oxovalerate
ADSGEGDFXAEGGGVR*
X - 4357
4-methyl-2-oxopentanoate
3-phenylpropionate (hydrocinnamate)
X - 11452
1-myristoylglycerophosphocholine
catechol sulfate
methionine
taurolithocholate 3-sulfate
maltose
indolelactate
X - 11538
X - 14189
proline
X - 14588
2-hydroxystearate
1-oleoylglycerophosphoethanolamine
X - 11204
X - 12851
propionylcarnitine
serine
1-stearoylglycerophosphoinositol
phosphate
glycolithocholate sulfate*
p
1.79E-05
3.04E-05
3.13E-05
3.63E-05
3.60E-05
3.89E-05
4.80E-05
5.71E-05
6.54E-05
7.16E-05
7.76E-05
7.89E-05
8.24E-05
9.99E-05
1.03E-04
1.19E-04
1.20E-04
1.22E-04
1.26E-04
2.31E-04
2.66E-04
2.72E-04
2.80E-04
2.85E-04
3.31E-04
4.51E-04
4.46E-04
4.62E-04
4.81E-04
4.82E-04
5.18E-04
6.29E-04
6.68E-04
7.29E-04
7.82E-04
8.18E-04
8.38E-04
9.07E-04
9.06E-04
9.45E-04
9.99E-04
0.0011
0.0011
0.0011
0.0013
0.0018
0.0018
0.0019
0.0019
0.0020
0.0021
0.0022
0.0022
0.0022
0.0024
q
1.52E-04
2.53E-04
2.55E-04
2.85E-04
2.85E-04
3.00E-04
3.64E-04
4.25E-04
4.78E-04
5.14E-04
5.49E-04
5.49E-04
5.63E-04
6.72E-04
6.82E-04
7.68E-04
7.68E-04
7.70E-04
7.83E-04
0.0014
0.0016
0.0016
0.0016
0.0017
0.0019
0.0025
0.0025
0.0025
0.0026
0.0026
0.0027
0.0033
0.0035
0.0037
0.0039
0.0041
0.0041
0.0044
0.0044
0.0045
0.0047
0.0050
0.0050
0.0051
0.0057
0.0078
0.0080
0.0081
0.0081
0.0084
0.0088
0.0092
0.0092
0.0092
0.0099
Table S3. Top 50 compounds sorted by importance from the random forests analysis of
biochemical compound discriminatory power between TST+ and TBactive. Compounds with names
starting with an “X” could not be uniquely identified in the analysis. The columns TST‒, TST+ and
TBactive give the average relative abundance levels in the corresponding study groups. Top twenty
compounds are sufficient to sensitively discriminate latent infection from active TB. See text for
details.
BIOCHEMICAL NAME
X - 10395
X - 3094
X - 12100
Histidine
Cysteine
X - 9045
Threonine
X - 3003
Citrulline
Cysteine-glutathione disulfide
X - 6307
N-acetylneuraminate
X - 6227
Glycocholenate sulfate*
Inosine
X - 02269_201
Tryptophan
Mannose
X - 11805
3-carboxy-4-methyl-5-propyl-2Furanpropanoate (CMPF)
X - 13543
Phenylalanine
X - 5907
Pyroglutamine*
Taurocholenate sulfate*
X - 8766
X - 11469
Glutamine
X - 14056
X - 02249_201
Octadecanedioate
X - 6346
Urea
Gamma-glutamylglutamine
glycylvaline
Aspartate
X - 13215
Citrate
X - 12456
1-linoleoyl-GPE
Hypoxanthine
Kynurenine
Trans-4-hydroxyproline
Cortisol
X - 9044
X - 12850
Bilirubin (Z,Z)
Methionine
X - 14658
Caprylate (8:0)
Pathway
No Pathway
No Pathway
No Pathway
Histidine metabolism
Cysteine, methionine, SAM, taurine metabolism
No Pathway
Glycine, serine and threonine metabolism
No Pathway
Urea cycle; arginine-, proline-, metabolism
Glutathione metabolism
No Pathway
Aminosugars metabolism
No Pathway
Bile acid metabolism
Purine metabolism, (hypo)xanthine/inosine containing
No Pathway
Tryptophan metabolism
Fructose, mannose, galactose, starch, and sucrose
metabolism
No Pathway
Fatty acid, dicarboxylate
No Pathway
Phenylalanine & tyrosine metabolism
No Pathway
Glutamate metabolism
Bile acid metabolism
No Pathway
No Pathway
Glutamate metabolism
No Pathway
No Pathway
Fatty acid, dicarboxylate
No Pathway
Urea cycle; arginine-, proline-, metabolism
g-glutamyl
Dipeptide
Alanine and aspartate metabolism
No Pathway
Krebs cycle
No Pathway
Lysolipid
Purine metabolism, (hypo)xanthine/inosine containing
Tryptophan metabolism
Urea cycle; arginine-, proline-, metabolism
Sterol/Steroid
No Pathway
No Pathway
Hemoglobin and porphyrin metabolism
Cysteine, methionine, SAM, taurine metabolism
No Pathway
Medium-chain fatty acid
KEGG ID
C00135
C00097
C00188
C00327
C00270
C00294
C00078
C00159
C00079
C00064
C00086
C00049
C00158
C00262
C00328
C01157
C00735
C00486
C00073
C06423
TST– TST+
1.18 1.33
1.17 1.24
0.95 0.91
1.11 1.14
1.16 1.18
1.13 1.22
1.14 1.24
1.03 0.85
1.14 1.14
1.19 1.64
0.73 0.93
1.16 0.84
1.14 1.28
0.94 0.94
4.98 0.75
1.10 1.25
1.07 1.06
TBactive
0.48
0.85
1.72
0.79
0.62
0.32
0.85
1.48
0.70
0.49
1.55
1.81
0.86
1.99
4.01
0.64
0.78
0.85
1.04
0.93
0.85
1.53
2.24
1.58
0.80
1.00
1.15
1.07
0.93
0.89
1.22
1.05
0.69
1.43
0.58
1.21
1.14
0.93
1.97
1.34
1.10
1.16
0.83
1.09
2.41
0.96
1.28
0.91
1.03
1.04
1.25
1.05
0.94
1.08
1.68
0.96
0.92
1.24
1.06
1.04
1.06
1.30
1.11
1.16
1.31
0.59
1.21
1.22
1.25
0.67
0.89
1.19
1.11
0.69
1.50
0.85
0.92
1.83
0.88
1.15
1.07
1.12
1.06
0.79
1.16
0.77
0.54
1.31
0.70
2.13
2.63
0.65
0.74
0.86
0.47
0.73
1.26
0.74
0.88
0.63
2.40
1.69
0.88
0.86
1.25
0.82
2.88
1.27
0.82
1.45
0.67
2.24
0.55
0.91
2.03
0.89
Table S4. Significant clusters of small metabolic compounds containing at least five different
members.
Cluster
N
Nfull
Differences between
groups*
Examples of fully
characterized members
Hormone
10
9
Androsterone sulfate
N.S.
Phenylacetate
8
3
Phenylacetate,
phenylacetylglutamine
N.S.
Analgesic/antipyretic xenobiotics
7
7
Salicylate, 4-
N.S.
acetaminophen sulfate
Putative hypoxia-related
24
18
Inosine, lactate, uridine,
TST+/TST–, TST–/TBactive
choline
Carnitine
9
3
TST–/TBactive,
TST+/TBactive
Carnitine, creatine,
piperine
Cholesterol
11
5
Cholesterol, phosphate,
alpha-tocopherol
TST–/TBactive,
TST+/TBactive
Fructose
6
1
Fructose
TST–/TBactive,
TST+/TBactive
Amino acids
18
10
Tryptophane, citrulline,
TST–/TBactive,
TST+/TBactive
proline, threonine,
histidine, inositol-1phosphate, glycolate
Kynurenines and taurocholates
25
19
Phenylalanine,
mannose,
kynurenine,
TST–/TBactive,
TST+/TBactive
taurocholate
Long-chain fatty acids
35
28
Palmitate, laurate,
laurylcarnitine
Fibrinopeptides
12
8
Fibrinopeptide A, C3f
glycerol,
fragment of the
complement system,
guanosine, leucyl-leucine
N.S.
TST–/TBactive,
TST+/TBactive, TST+/TST-
(LL)
Hippurate
8
4
Hippurate, indoloproprionate
TST–/TBactive,
TST+/TBactive
Medium-chain fatty acids
34
22
Caprylate, isovalerate,
TST–/TBactive,
TST+/TBactive
pelargonate
Lysophosphatidylcholines
30
18
1-oleoylglycerophosphocholine;
bilirubin, biliverdin,
TST–/TBactive,
TST+/TBactive
cortisone
Unknown
6
0
–
N.S.
Gamma-tocopherol
7
1
Gamma tocopherol
N.S.
Sulfates
6
2
3-indoxyl sulfate, phenol
TST–/TBactive,
TST+/TBactive
sulfate
Pyrophosphate
8
3
3-methoxytyrosine,
pyrophosphate, stachydrine
TST–/TBactive,
TST+/TBactive
Number of members (N); Number of fully characterized members (Nfull); (*) A cluster is shown to
be significantly different between groups if more than two compounds show significant
differences between two experimental groups; No significant differences between any two
groups (N.S.).
Table S5. Gender and age information for all samples.
SAMPLE_NAME
age
CLIENT_ID
GENDER
GROUP1
MPIB-00173
11
F_11_1120
F
TST_NEG
MPIB-00174
13
F_13_130
F
TST_NEG
MPIB-00175
13
F_13_1119
F
TST_NEG
MPIB-00176
14
F_14_463
F
TST_NEG
MPIB-00177
14
F_14_182
F
TST_NEG
MPIB-00178
15
F_15_628
F
TST_NEG
MPIB-00179
16
F_16_211
F
TST_NEG
MPIB-00180
17
F_17_278
F
TST_NEG
MPIB-00181
20
F_20_505
F
TST_NEG
MPIB-00182
24
F_24_642
F
TST_NEG
MPIB-00183
24
F_24_878
F
TST_NEG
MPIB-00184
24
F_24_1007
F
TST_NEG
MPIB-00185
26
F_26_622
F
TST_NEG
MPIB-00186
27
F_27_669
F
TST_NEG
MPIB-00187
28
F_28_1060
F
TST_NEG
MPIB-00188
30
F_30_484
F
TST_NEG
MPIB-00189
32
F_32_909
F
TST_NEG
MPIB-00190
36
F_36_1373
F
TST_NEG
MPIB-00191
36
F_36_1110
F
TST_NEG
MPIB-00192
37
F_37_621
F
TST_NEG
MPIB-00193
39
F_39_1775
F
TST_NEG
MPIB-00194
44
F_44_1444
F
TST_NEG
MPIB-00195
47
F_47_442
F
TST_NEG
MPIB-00196
48
F_48_1233
F
TST_NEG
MPIB-00197
51
F_51_1776
F
TST_NEG
MPIB-00198
52
F_52_918
F
TST_NEG
MPIB-00199
54
F_54_671
F
TST_NEG
MPIB-00200
55
F_55_129
F
TST_NEG
MPIB-00201
62
F_62_1136
F
TST_NEG
MPIB-00202
10
M_10_473
M
TST_NEG
MPIB-00203
10
M_10_1586
M
TST_NEG
MPIB-00204
11
M_11_627
M
TST_NEG
MPIB-00205
12
M_12_714
M
TST_NEG
MPIB-00206
12
M_12_1361
M
TST_NEG
MPIB-00207
15
M_15_476
M
TST_NEG
MPIB-00208
15
M_15_77
M
TST_NEG
MPIB-00209
17
M_17_493
M
TST_NEG
MPIB-00210
18
M_18_643
M
TST_NEG
MPIB-00211
18
M_18_1117
M
TST_NEG
MPIB-00212
18
M_18_1756
M
TST_NEG
MPIB-00213
20
M_20_900
M
TST_NEG
MPIB-00214
23
M_23_2088
M
TST_NEG
MPIB-00215
26
M_26_1758
M
TST_NEG
MPIB-00216
39
M_39_150
M
TST_NEG
MPIB-00217
51
M_51_1364
M
TST_NEG
MPIB-00218
51
M_51_1222
M
TST_NEG
MPIB-00219
21
F_21_305
F
TST_POS
MPIB-00220
15
F_15_298
F
TST_POS
MPIB-00221
16
F_16_216
F
TST_POS
MPIB-00222
17
F_17_165
F
TST_POS
MPIB-00223
17
F_17_51
F
TST_POS
MPIB-00224
21
F_21_53
F
TST_POS
MPIB-00225
19
F_19_63
F
TST_POS
MPIB-00226
19
F_19_184
F
TST_POS
MPIB-00227
20
F_20_279
F
TST_POS
MPIB-00228
21
F_21_59
F
TST_POS
MPIB-00229
21
F_21_8
F
TST_POS
MPIB-00230
23
F_23_294
F
TST_POS
MPIB-00231
26
F_26_285
F
TST_POS
MPIB-00232
29
F_29_106
F
TST_POS
MPIB-00233
29
F_29_62
F
TST_POS
MPIB-00234
29
F_29_120
F
TST_POS
MPIB-00235
30
F_30_276
F
TST_POS
MPIB-00236
34
F_34_306
F
TST_POS
MPIB-00237
34
F_34_4
F
TST_POS
MPIB-00238
36
F_36_139
F
TST_POS
MPIB-00239
38
F_38_217
F
TST_POS
MPIB-00240
38
F_38_146
F
TST_POS
MPIB-00241
39
F_39_67
F
TST_POS
MPIB-00242
45
F_45_41
F
TST_POS
MPIB-00243
21
F_21_19
F
TST_POS
MPIB-00244
47
F_47_204
F
TST_POS
MPIB-00245
51
F_51_158
F
TST_POS
MPIB-00246
56
F_56_163
F
TST_POS
MPIB-00247
57
F_57_3
F
TST_POS
MPIB-00248
12
M_12_151
M
TST_POS
MPIB-00249
13
M_13_138
M
TST_POS
MPIB-00250
14
M_14_52
M
TST_POS
MPIB-00251
15
M_15_46
M
TST_POS
MPIB-00252
16
M_16_142
M
TST_POS
MPIB-00253
17
M_17_6
M
TST_POS
MPIB-00254
18
M_18_310
M
TST_POS
MPIB-00255
19
M_19_311
M
TST_POS
MPIB-00256
20
M_20_313
M
TST_POS
MPIB-00257
21
M_21_64
M
TST_POS
MPIB-00258
21
M_21_75
M
TST_POS
MPIB-00259
22
M_22_283
M
TST_POS
MPIB-00260
26
M_26_112
M
TST_POS
MPIB-00261
36
M_36_299
M
TST_POS
MPIB-00262
41
M_41_302
M
TST_POS
MPIB-00263
31
M_31_317
M
TST_POS
MPIB-00264
47
M_47_192
M
TST_POS
MPIB-00265
14
F_14_109
F
TB_ACTIVE
MPIB-00266
17
F_17_180
F
TB_ACTIVE
MPIB-00267
16
F_17_81
F
TB_ACTIVE
MPIB-00268
17
F_17_9
F
TB_ACTIVE
MPIB-00269
18
F_19_50
F
TB_ACTIVE
MPIB-00270
19
F_19_941
F
TB_ACTIVE
MPIB-00271
18
F_19_105
F
TB_ACTIVE
MPIB-00272
18
F_19_16
F
TB_ACTIVE
MPIB-00273
20
F_20_152
F
TB_ACTIVE
MPIB-00274
22
F_22_500
F
TB_ACTIVE
MPIB-00275
22
F_22_501
F
TB_ACTIVE
MPIB-00276
24
F_24_202
F
TB_ACTIVE
MPIB-00278
25
F_26_210
F
TB_ACTIVE
MPIB-00279
26
F_26_766
F
TB_ACTIVE
MPIB-00280
27
F_27_1104
F
TB_ACTIVE
MPIB-00281
27
F_27_126
F
TB_ACTIVE
MPIB-00282
28
F_28_147
F
TB_ACTIVE
MPIB-00283
28
F_28_1062
F
TB_ACTIVE
MPIB-00284
29
F_29_522
F
TB_ACTIVE
MPIB-00285
29
F_29_164
F
TB_ACTIVE
MPIB-00286
31
F_32_194
F
TB_ACTIVE
MPIB-00287
35
F_35_88
F
TB_ACTIVE
MPIB-00288
40
F_40_872
F
TB_ACTIVE
MPIB-00290
39
F_40_133
F
TB_ACTIVE
MPIB-00291
43
F_43_2136
F
TB_ACTIVE
MPIB-00292
15
M_15_663
M
TB_ACTIVE
MPIB-00293
17
M_17_920
M
TB_ACTIVE
MPIB-00294
18
M_18_931
M
TB_ACTIVE
MPIB-00295
19
M_19_764
M
TB_ACTIVE
MPIB-00296
19
M_19_1784
M
TB_ACTIVE
MPIB-00297
20
M_20_634
M
TB_ACTIVE
MPIB-00298
21
M_21_1356
M
TB_ACTIVE
MPIB-00299
21
M_21_1354
M
TB_ACTIVE
MPIB-00300
21
M_21_528
M
TB_ACTIVE
MPIB-00301
25
M_25_2125
M
TB_ACTIVE
MPIB-00302
26
M_26_2121
M
TB_ACTIVE
MPIB-00303
27
M_27_2135
M
TB_ACTIVE
MPIB-00304
28
M_28_277
M
TB_ACTIVE
MPIB-00305
36
M_36_1785
M
TB_ACTIVE
MPIB-00306
38
M_38_157
M
TB_ACTIVE
MPIB-00307
39
M_39_107
M
TB_ACTIVE
MPIB-00308
39
M_39_1071
M
TB_ACTIVE
MPIB-00309
49
M_49_523
M
TB_ACTIVE
MPIB-00310
49
M_49_897
M
TB_ACTIVE
Table S6. Compound meta-data.
ID
BIOCHEMICAL.NAME
SUPER_PATHWAY
SUB_PATHWAY
X1
1,5-anhydroglucitol (1,5-AG)
Carbohydrate
Glycolysis, gluconeogenesis, pyruvate metabolism
X2
10-heptadecenoate (17:1n7)
Lipid
Long chain fatty acid
X3
10-nonadecenoate (19:1n9)
Lipid
Long chain fatty acid
X4
10-undecenoate (11:1n1)
Lipid
Medium chain fatty acid
X5
1-arachidonoylglycerophosphocholine*
Lipid
Lysolipid
X6
1-arachidonoylglycerophosphoethanolamine*
Lipid
Lysolipid
X7
1-arachidonoylglycerophosphoinositol*
Lipid
Lysolipid
X8
1-docosahexaenoylglycerophosphocholine*
Lipid
Lysolipid
X9
1-docosapentaenoylglycerophosphocholine*
No Super Pathway
No Pathway
X10
1-eicosatrienoylglycerophosphocholine*
Lipid
Lysolipid
X11
1-heptadecanoylglycerophosphocholine
Lipid
Lysolipid
X12
1-linoleoylglycerophosphocholine
Lipid
Lysolipid
X13
1-linoleoylglycerophosphoethanolamine*
Lipid
Lysolipid
X14
1-myristoylglycerophosphocholine
Lipid
Lysolipid
X15
1-oleoylglycerophosphate
Lipid
Lysolipid
X16
1-oleoylglycerophosphocholine
Lipid
Lysolipid
X17
1-oleoylglycerophosphoethanolamine
Lipid
Lysolipid
X18
1-palmitoleoylglycerophosphocholine*
Lipid
Lysolipid
X19
1-palmitoylglycerol (1-monopalmitin)
Lipid
Monoacylglycerol
X20
1-palmitoylglycerophosphocholine
Lipid
Lysolipid
X21
1-palmitoylglycerophosphoethanolamine
Lipid
Lysolipid
X22
1-palmitoylglycerophosphoinositol*
Lipid
Lysolipid
X23
1-stearoylglycerol (1-monostearin)
Lipid
Monoacylglycerol
X24
1-stearoylglycerophosphocholine
Lipid
Lysolipid
X25
1-stearoylglycerophosphoinositol
Lipid
Lysolipid
X26
21-hydroxypregnenolone disulfate
No Super Pathway
No Pathway
X27
2-aminobutyrate
Amino acid
Butanoate metabolism
X28
2-arachidonoylglycerophosphoethanolamine*
Lipid
Lysolipid
X29
2-hydroxybutyrate (AHB)
Amino acid
Cysteine, methionine, SAM, taurine metabolism
X30
2-hydroxyhippurate (salicylurate)
Xenobiotics
Benzoate metabolism
X31
2-hydroxypalmitate
Lipid
Fatty acid, monohydroxy
X32
2-hydroxystearate
Lipid
Fatty acid, monohydroxy
X33
2-isopropylmalate
Carbohydrate
Glycolysis, gluconeogenesis, pyruvate metabolism
X34
2-methylbutyroylcarnitine
Amino acid
Valine, leucine and isoleucine metabolism
X35
2-palmitoylglycerophosphocholine*
Lipid
Lysolipid
X36
2-stearoylglycerophosphocholine*
Lipid
Lysolipid
X37
3-(4-hydroxyphenyl)lactate
Amino acid
Phenylalanine & tyrosine metabolism
X38
3-(cystein-S-yl)acetaminophen*
Xenobiotics
Drug
X39
Lipid
Fatty acid, dicarboxylate
X40
3-carboxy-4-methyl-5-propyl-2-furanpropanoate
(CMPF)
3-dehydrocarnitine*
Lipid
Carnitine metabolism
X41
3-hydroxybutyrate (BHBA)
Lipid
Ketone bodies
X42
3-hydroxydecanoate
Lipid
Fatty acid, monohydroxy
X43
3-hydroxykynurenine
Amino acid
Tryptophan metabolism
X44
3-indoxyl sulfate
Amino acid
Tryptophan metabolism
X45
3-methoxytyrosine
Amino acid
Phenylalanine & tyrosine metabolism
X46
3-methyl-2-oxobutyrate
Amino acid
Valine, leucine and isoleucine metabolism
X47
3-methyl-2-oxovalerate
Amino acid
Valine, leucine and isoleucine metabolism
X48
3-methylhistidine
Amino acid
Histidine metabolism
X49
3-phenylpropionate (hydrocinnamate)
Amino acid
Phenylalanine & tyrosine metabolism
X50
4-acetamidobutanoate
Amino acid
Guanidino and acetamido metabolism
X51
4-acetamidophenol
Xenobiotics
Drug
X52
4-acetaminophen sulfate
Xenobiotics
Drug
X53
4-androsten-3beta,17beta-diol disulfate 1*
Lipid
Sterol/Steroid
X54
4-androsten-3beta,17beta-diol disulfate 2*
Lipid
Sterol/Steroid
X55
4-ethylphenylsulfate
Xenobiotics
Benzoate metabolism
X56
4-methyl-2-oxopentanoate
Amino acid
Valine, leucine and isoleucine metabolism
X57
4-vinylphenol sulfate
Xenobiotics
Benzoate metabolism
X58
5alpha-androstan-3alpha,17beta-diol monosulfate 1*
No Super Pathway
No Pathway
X59
5alpha-androstan-3beta,17alpha-diol disulfate
No Super Pathway
No Pathway
X60
5alpha-androstan-3beta,17beta-diol disulfate
Lipid
Sterol/Steroid
X61
5alpha-pregnan-3alpha,20beta-diol disulfate 1*
No Super Pathway
No Pathway
X62
5alpha-pregnan-3beta,20alpha-diol disulfate
Lipid
Sterol/Steroid
X63
5alpha-pregnan-3beta,20alpha-diol monsulfate 2*
No Super Pathway
No Pathway
X64
5alpha-pregnan-3beta,20beta-diol monosulfate 1*
No Super Pathway
No Pathway
X65
5-dodecenoate (12:1n7)
Lipid
Medium chain fatty acid
X66
5-oxoproline
Amino acid
Glutathione metabolism
X67
7-alpha-hydroxy-3-oxo-4-cholestenoate (7-Hoca)
Lipid
Sterol/Steroid
X68
acetylcarnitine
Lipid
Carnitine metabolism
X69
acetylphosphate
Energy
Oxidative phosphorylation
X70
ADpSGEGDFXAEGGGVR*
Peptide
Fibrinogen cleavage peptide
X71
adrenate (22:4n6)
Lipid
Long chain fatty acid
X72
ADSGEGDFXAEGGGVR*
Peptide
Fibrinogen cleavage peptide
X73
alanine
Amino acid
Alanine and aspartate metabolism
X74
allantoin
Nucleotide
Purine metabolism, urate metabolism
X75
alpha-hydroxyisovalerate
Amino acid
Valine, leucine and isoleucine metabolism
X76
alpha-ketoglutarate
Energy
Krebs cycle
X77
alpha-tocopherol
Cofactors and vitamins
Tocopherol metabolism
X78
andro steroid monosulfate 1*
No Super Pathway
No Pathway
X79
andro steroid monosulfate 2*
Lipid
Sterol/Steroid
X80
androsterone sulfate
Lipid
Sterol/Steroid
X81
arachidonate (20:4n6)
Lipid
Long chain fatty acid
X82
arginine
Amino acid
Urea cycle; arginine-, proline-, metabolism
X83
ascorbate (Vitamin C)
Cofactors and vitamins
Ascorbate and aldarate metabolism
X84
asparagine
Amino acid
Alanine and aspartate metabolism
X85
aspartate
Amino acid
Alanine and aspartate metabolism
X86
aspartylphenylalanine
Peptide
Dipeptide
X87
beta-hydroxyisovalerate
Amino acid
Valine, leucine and isoleucine metabolism
X88
betaine
Amino acid
Glycine, serine and threonine metabolism
X89
bilirubin (E,E)*
Cofactors and vitamins
Hemoglobin and porphyrin metabolism
X90
bilirubin (E,Z or Z,E)*
Cofactors and vitamins
Hemoglobin and porphyrin metabolism
X91
bilirubin (Z,Z)
Cofactors and vitamins
Hemoglobin and porphyrin metabolism
X92
biliverdin
Cofactors and vitamins
Hemoglobin and porphyrin metabolism
X93
bradykinin, des-arg(9)
Peptide
Polypeptide
X94
butyrylcarnitine
Amino acid
Valine, leucine and isoleucine metabolism
X95
caffeine
Xenobiotics
Xanthine metabolism
X96
caprate (10:0)
Lipid
Medium chain fatty acid
X97
caproate (6:0)
Lipid
Medium chain fatty acid
X98
caprylate (8:0)
Lipid
Medium chain fatty acid
X99
carnitine
Lipid
Carnitine metabolism
X100
catechol sulfate
Xenobiotics
Benzoate metabolism
X101
C-glycosyltryptophan*
Amino acid
Tryptophan metabolism
X102
chenodeoxycholate
Lipid
Bile acid metabolism
X103
cholate
Lipid
Bile acid metabolism
X104
cholesterol
Lipid
Sterol/Steroid
X105
choline
Lipid
Glycerolipid metabolism
X106
citrate
Energy
Krebs cycle
X107
citrulline
Amino acid
Urea cycle; arginine-, proline-, metabolism
X108
cortisol
Lipid
Sterol/Steroid
X109
cortisone
Lipid
Sterol/Steroid
X110
cotinine
Xenobiotics
Tobacco metabolite
X111
creatine
Amino acid
Creatine metabolism
X112
creatinine
Amino acid
Creatine metabolism
X113
cysteine
Amino acid
Cysteine, methionine, SAM, taurine metabolism
X114
cysteine-glutathione disulfide
Amino acid
Glutathione metabolism
X115
cystine
Amino acid
Cysteine, methionine, SAM, taurine metabolism
X116
decanoylcarnitine
Lipid
Carnitine metabolism
X117
dehydroisoandrosterone sulfate (DHEA-S)
Lipid
Sterol/Steroid
X118
deoxycarnitine
Lipid
Carnitine metabolism
X119
deoxycholate
Lipid
Bile acid metabolism
X120
dihomo-linoleate (20:2n6)
Lipid
Long chain fatty acid
X121
dihomo-linolenate (20:3n3 or n6)
Lipid
Essential fatty acid
X122
dimethylarginine (SDMA + ADMA)
Amino acid
Urea cycle; arginine-, proline-, metabolism
X123
docosahexaenoate (DHA; 22:6n3)
Lipid
Essential fatty acid
X124
docosapentaenoate (n3 DPA; 22:5n3)
Lipid
Essential fatty acid
X125
DSGEGDFXAEGGGVR*
Peptide
Fibrinogen cleavage peptide
X126
eicosapentaenoate (EPA; 20:5n3)
Lipid
Essential fatty acid
X127
eicosenoate (20:1n9 or 11)
Lipid
Long chain fatty acid
X128
epiandrosterone sulfate
Lipid
Sterol/Steroid
X129
erythritol
Xenobiotics
Sugar, sugar substitute, starch
X130
erythronate*
Carbohydrate
Aminosugars metabolism
X131
estrone 3-sulfate
Lipid
Sterol/Steroid
X132
fructose
Carbohydrate
Fructose, mannose, galactose, starch, and sucrose metabolism
X133
gamma-glutamylglutamate
Peptide
g-glutamyl
X134
gamma-glutamylglutamine
Peptide
g-glutamyl
X135
gamma-glutamylisoleucine*
Peptide
g-glutamyl
X136
gamma-glutamylleucine
Peptide
g-glutamyl
X137
gamma-glutamylmethionine*
Peptide
g-glutamyl
X138
gamma-glutamylphenylalanine
Peptide
g-glutamyl
X139
gamma-glutamyltyrosine
Peptide
g-glutamyl
X140
gamma-tocopherol
Cofactors and vitamins
Tocopherol metabolism
X141
glucose
Carbohydrate
Glycolysis, gluconeogenesis, pyruvate metabolism
X142
glutamate
Amino acid
Glutamate metabolism
X143
glutamine
Amino acid
Glutamate metabolism
X144
glutaroyl carnitine
Lipid
Carnitine metabolism
X145
glycerate
Carbohydrate
Glycolysis, gluconeogenesis, pyruvate metabolism
X146
glycerol
Lipid
Glycerolipid metabolism
X147
glycerol 2-phosphate
Xenobiotics
Chemical
X148
glycerol 3-phosphate (G3P)
Lipid
Glycerolipid metabolism
X149
glycerophosphorylcholine (GPC)
Lipid
Glycerolipid metabolism
X150
glycine
Amino acid
Glycine, serine and threonine metabolism
X151
glycochenodeoxycholate
Lipid
Bile acid metabolism
X152
glycocholate
Lipid
Bile acid metabolism
X153
glycocholenate sulfate*
Lipid
Bile acid metabolism
X154
glycolate (hydroxyacetate)
Xenobiotics
Chemical
X155
glycolithocholate sulfate*
No Super Pathway
No Pathway
X156
glycylvaline
Peptide
Dipeptide
X157
guanosine
Nucleotide
Purine metabolism, guanine containing
X158
heme*
Cofactors and vitamins
Hemoglobin and porphyrin
X159
heptanoate (7:0)
Lipid
Medium chain fatty acid
X160
hexadecanedioate
Lipid
Fatty acid, dicarboxylate
X161
hexanoylcarnitine
Lipid
Carnitine metabolism
X162
hippurate
Xenobiotics
Benzoate metabolism
X163
histidine
Amino acid
Histidine metabolism
X164
homostachydrine*
Amino acid
Urea cycle; arginine-, proline-, metabolism
X165
HWESASXX*
Peptide
Polypeptide
X166
hyodeoxycholate
Lipid
Bile acid metabolism
X167
hypoxanthine
Nucleotide
Purine metabolism, (hypo)xanthine/inosine containing
X168
indoleacetate
Amino acid
Tryptophan metabolism
X169
indolelactate
Amino acid
Tryptophan metabolism
X170
indolepropionate
Amino acid
Tryptophan metabolism
X171
inosine
Nucleotide
Purine metabolism, (hypo)xanthine/inosine containing
X172
inositol 1-phosphate (I1P)
Lipid
Inositol metabolism
X173
isobutyrylcarnitine
Amino acid
Valine, leucine and isoleucine metabolism
X174
isoleucine
Amino acid
Valine, leucine and isoleucine metabolism
X175
isovalerate
Lipid
Short chain fatty acid
X176
isovalerylcarnitine
Amino acid
Valine, leucine and isoleucine metabolism
X177
kynurenine
Amino acid
Tryptophan metabolism
X178
lactate
Carbohydrate
Glycolysis, gluconeogenesis, pyruvate metabolism
X179
lathosterol
Lipid
Sterol/Steroid
X180
laurate (12:0)
Lipid
Medium chain fatty acid
X181
laurylcarnitine
Lipid
Carnitine metabolism
X182
leucine
Amino acid
Valine, leucine and isoleucine metabolism
X183
leucylleucine
Peptide
Dipeptide
X184
levulinate (4-oxovalerate)
Amino acid
Valine, leucine and isoleucine metabolism
X185
linoleate (18:2n6)
Lipid
Long chain fatty acid
X186
linolenate [alpha or gamma; (18:3n3 or 6)]
Lipid
Essential fatty acid
X187
lysine
Amino acid
Lysine metabolism
X188
malate
Energy
Krebs cycle
X189
maltose
Carbohydrate
Fructose, mannose, galactose, starch, and sucrose metabolism
X190
mannose
Carbohydrate
Fructose, mannose, galactose, starch, and sucrose metabolism
X191
margarate (17:0)
Lipid
Long chain fatty acid
X192
mead acid (20:3n9)
Lipid
Long chain fatty acid
X193
meprobamate*
No Super Pathway
No Pathway
X194
methionine
Amino acid
Cysteine, methionine, SAM, taurine metabolism
X195
myo-inositol
Lipid
Inositol metabolism
X196
myristate (14:0)
Lipid
Long chain fatty acid
X197
myristoleate (14:1n5)
Lipid
Long chain fatty acid
X198
N1-methyladenosine
Nucleotide
Purine metabolism, adenine containing
X199
N6-acetyllysine
Amino acid
Lysine metabolism
X200
N-acetylalanine
Amino acid
Alanine and aspartate metabolism
X201
N-acetylglycine
Amino acid
Glycine, serine and threonine metabolism
X202
N-acetylmethionine
Amino acid
Cysteine, methionine, SAM, taurine metabolism
X203
N-acetylneuraminate
Carbohydrate
Aminosugars metabolism
X204
N-acetylornithine
Amino acid
Urea cycle; arginine-, proline-, metabolism
X205
N-acetylthreonine
Amino acid
Glycine, serine and threonine metabolism
X206
nonadecanoate (19:0)
Lipid
Long chain fatty acid
X207
octadecanedioate
Lipid
Fatty acid, dicarboxylate
X208
octanoylcarnitine
Lipid
Carnitine metabolism
X209
oleate (18:1n9)
Lipid
Long chain fatty acid
X210
ornithine
Amino acid
Urea cycle; arginine-, proline-, metabolism
X211
p-acetamidophenylglucuronide
Xenobiotics
Drug
X212
palmitate (16:0)
Lipid
Long chain fatty acid
X213
palmitoleate (16:1n7)
Lipid
Long chain fatty acid
X214
pantothenate
Cofactors and vitamins
Pantothenate and CoA metabolism
X215
paraxanthine
Xenobiotics
Xanthine metabolism
X216
p-cresol sulfate
Amino acid
Phenylalanine & tyrosine metabolism
X217
pelargonate (9:0)
Lipid
Medium chain fatty acid
X218
pentadecanoate (15:0)
Lipid
Long chain fatty acid
X219
phenol sulfate
Amino acid
Phenylalanine & tyrosine metabolism
X220
phenylacetate
Amino acid
Phenylalanine & tyrosine metabolism
X221
phenylacetylglutamine
Amino acid
Phenylalanine & tyrosine metabolism
X222
phenylalanine
Amino acid
Phenylalanine & tyrosine metabolism
X223
phenyllactate (PLA)
Amino acid
Phenylalanine & tyrosine metabolism
X224
phosphate
Energy
Oxidative phosphorylation
X225
pipecolate
Amino acid
Lysine metabolism
X226
piperine
Xenobiotics
Food component/Plant
X227
pregn steroid monosulfate*
Lipid
Sterol/Steroid
X228
pro-hydroxy-pro
Peptide
Dipeptide
X229
proline
Amino acid
Urea cycle; arginine-, proline-, metabolism
X230
propionylcarnitine
Amino acid
Valine, leucine and isoleucine metabolism
X231
pseudouridine
Nucleotide
Pyrimidine metabolism, uracil containing
X232
pyridoxate
Cofactors and vitamins
Vitamin B6 metabolism
X233
pyroglutamine*
Amino acid
Glutamate metabolism
X234
pyroglutamylglycine
Peptide
Dipeptide
X235
pyrophosphate (PPi)
Energy
Oxidative phosphorylation
X236
pyruvate
Carbohydrate
Glycolysis, gluconeogenesis, pyruvate metabolism
X237
quinate
Xenobiotics
Food component/Plant
X238
ribose
Carbohydrate
Nucleotide sugars, pentose metabolism
X239
salicylate
Xenobiotics
Drug
X240
salicyluric glucuronide*
Xenobiotics
Drug
X241
scyllo-inositol
Lipid
Inositol metabolism
X242
serine
Amino acid
Glycine, serine and threonine metabolism
X243
serotonin (5HT)
Amino acid
Tryptophan metabolism
X244
stachydrine
Amino acid
Urea cycle; arginine-, proline-, metabolism
X245
stearate (18:0)
Lipid
Long chain fatty acid
X246
stearidonate (18:4n3)
Lipid
Long chain fatty acid
X247
stearoyl sphingomyelin
Lipid
Sphingolipid
X248
succinate
Energy
Krebs cycle
X249
sucrose
Carbohydrate
Fructose, mannose, galactose, starch, and sucrose metabolism
X250
taurochenodeoxycholate
Lipid
Bile acid metabolism
X251
taurocholate
Lipid
Bile acid metabolism
X252
taurocholenate sulfate*
Lipid
Bile acid metabolism
X253
taurolithocholate 3-sulfate
Lipid
Bile acid metabolism
X254
theobromine
Xenobiotics
Xanthine metabolism
X255
theophylline
Xenobiotics
Xanthine metabolism
X256
threonate
Cofactors and vitamins
Ascorbate and aldarate metabolism
X257
threonine
Amino acid
Glycine, serine and threonine metabolism
X258
threonylphenylalanine
Peptide
Dipeptide
X259
trans-4-hydroxyproline
Amino acid
Urea cycle; arginine-, proline-, metabolism
X260
tryptophan
Amino acid
Tryptophan metabolism
X261
tryptophan betaine
Amino acid
Tryptophan metabolism
X262
tyrosine
Amino acid
Phenylalanine & tyrosine metabolism
X263
undecanoate (11:0)
Lipid
Medium chain fatty acid
X264
urate
Nucleotide
Purine metabolism, urate metabolism
X265
urea
Amino acid
Urea cycle; arginine-, proline-, metabolism
X266
uridine
Nucleotide
Pyrimidine metabolism, uracil containing
X267
valine
Amino acid
Valine, leucine and isoleucine metabolism
X268
xanthine
Nucleotide
Purine metabolism, (hypo)xanthine/inosine containing
X269
xylitol
Carbohydrate
Nucleotide sugars, pentose metabolism
X270
X - 01911_200
No Super Pathway
No Pathway
X271
X - 02249_201
No Super Pathway
No Pathway
X272
X - 02269_201
No Super Pathway
No Pathway
X273
X - 03056_200
No Super Pathway
No Pathway
X274
X - 06126_201
No Super Pathway
No Pathway
X275
X - 07765_201
No Super Pathway
No Pathway
X276
X - 09789_201
No Super Pathway
No Pathway
X277
X - 10346_201
No Super Pathway
No Pathway
X278
X - 10395
No Super Pathway
No Pathway
X279
X - 10426
No Super Pathway
No Pathway
X280
X - 10500
No Super Pathway
No Pathway
X281
X - 10503
No Super Pathway
No Pathway
X282
X - 10510
No Super Pathway
No Pathway
X283
X - 10609
No Super Pathway
No Pathway
X284
X - 10810
No Super Pathway
No Pathway
X285
X - 11175
No Super Pathway
No Pathway
X286
X - 11204
No Super Pathway
No Pathway
X287
X - 11261
No Super Pathway
No Pathway
X288
X - 11308
No Super Pathway
No Pathway
X289
X - 11315
No Super Pathway
No Pathway
X290
X - 11317
No Super Pathway
No Pathway
X291
X - 11319
No Super Pathway
No Pathway
X292
X - 11327
No Super Pathway
No Pathway
X293
X - 11372
No Super Pathway
No Pathway
X294
X - 11378
No Super Pathway
No Pathway
X295
X - 11380
No Super Pathway
No Pathway
X296
X - 11381_200
No Super Pathway
No Pathway
X297
X - 11412
No Super Pathway
No Pathway
X298
X - 11421
No Super Pathway
No Pathway
X299
X - 11423
No Super Pathway
No Pathway
X300
X - 11437
No Super Pathway
No Pathway
X301
X - 11440
No Super Pathway
No Pathway
X302
X - 11441
No Super Pathway
No Pathway
X303
X - 11442
No Super Pathway
No Pathway
X304
X - 11444
No Super Pathway
No Pathway
X305
X - 11452
No Super Pathway
No Pathway
X306
X - 11469
No Super Pathway
No Pathway
X307
X - 11470
No Super Pathway
No Pathway
X308
X - 11476
No Super Pathway
No Pathway
X309
X - 11485
No Super Pathway
No Pathway
X310
X - 11491
No Super Pathway
No Pathway
X311
X - 11497
No Super Pathway
No Pathway
X312
X - 11508
No Super Pathway
No Pathway
X313
X - 11513
No Super Pathway
No Pathway
X314
X - 11521
No Super Pathway
No Pathway
X315
X - 11522
No Super Pathway
No Pathway
X316
X - 11529
No Super Pathway
No Pathway
X317
X - 11530
No Super Pathway
No Pathway
X318
X - 11533
No Super Pathway
No Pathway
X319
X - 11537
No Super Pathway
No Pathway
X320
X - 11538
No Super Pathway
No Pathway
X321
X - 11540
No Super Pathway
No Pathway
X322
X - 11542
No Super Pathway
No Pathway
X323
X - 11549
No Super Pathway
No Pathway
X324
X - 11550
No Super Pathway
No Pathway
X325
X - 11560
No Super Pathway
No Pathway
X326
X - 11593
No Super Pathway
No Pathway
X327
X - 11730
No Super Pathway
No Pathway
X328
X - 11786
No Super Pathway
No Pathway
X329
X - 11787
No Super Pathway
No Pathway
X330
X - 11793
No Super Pathway
No Pathway
X331
X - 11799
No Super Pathway
No Pathway
X332
X - 11805
No Super Pathway
No Pathway
X333
X - 11818
No Super Pathway
No Pathway
X334
X - 11820
No Super Pathway
No Pathway
X335
X - 11840
No Super Pathway
No Pathway
X336
X - 11843
No Super Pathway
No Pathway
X337
X - 11850
No Super Pathway
No Pathway
X338
X - 11853
No Super Pathway
No Pathway
X339
X - 11859
No Super Pathway
No Pathway
X340
X - 11861
No Super Pathway
No Pathway
X341
X - 11868
No Super Pathway
No Pathway
X342
X - 11871
No Super Pathway
No Pathway
X343
X - 11884
No Super Pathway
No Pathway
X344
X - 11904
No Super Pathway
No Pathway
X345
X - 12007
No Super Pathway
No Pathway
X346
X - 12013
No Super Pathway
No Pathway
X347
X - 12039
No Super Pathway
No Pathway
X348
X - 12045
No Super Pathway
No Pathway
X349
X - 12051
No Super Pathway
No Pathway
X350
X - 12063
No Super Pathway
No Pathway
X351
X - 12092
No Super Pathway
No Pathway
X352
X - 12094
No Super Pathway
No Pathway
X353
X - 12095_200
No Super Pathway
No Pathway
X354
X - 12100
No Super Pathway
No Pathway
X355
X - 12217
No Super Pathway
No Pathway
X356
X - 12230
No Super Pathway
No Pathway
X357
X - 12231
No Super Pathway
No Pathway
X358
X - 12253
No Super Pathway
No Pathway
X359
X - 12261
No Super Pathway
No Pathway
X360
X - 12268
No Super Pathway
No Pathway
X361
X - 12441
No Super Pathway
No Pathway
X362
X - 12442
No Super Pathway
No Pathway
X363
X - 12456
No Super Pathway
No Pathway
X364
X - 12510
No Super Pathway
No Pathway
X365
X - 12536
No Super Pathway
No Pathway
X366
X - 12539
No Super Pathway
No Pathway
X367
X - 12627
No Super Pathway
No Pathway
X368
X - 12644
No Super Pathway
No Pathway
X369
X - 12734
No Super Pathway
No Pathway
X370
X - 12776
No Super Pathway
No Pathway
X371
X - 12795
No Super Pathway
No Pathway
X372
X - 12801
No Super Pathway
No Pathway
X373
X - 12844
No Super Pathway
No Pathway
X374
X - 12849
No Super Pathway
No Pathway
X375
X - 12850
No Super Pathway
No Pathway
X376
X - 12851
No Super Pathway
No Pathway
X377
X - 12949
No Super Pathway
No Pathway
X378
X - 12990
No Super Pathway
No Pathway
X379
X - 13215
No Super Pathway
No Pathway
X380
X - 13354
No Super Pathway
No Pathway
X381
X - 13425
No Super Pathway
No Pathway
X382
X - 13426
No Super Pathway
No Pathway
X383
X - 13429
No Super Pathway
No Pathway
X384
X - 13435
No Super Pathway
No Pathway
X385
X - 13496
No Super Pathway
No Pathway
X386
X - 13543
No Super Pathway
No Pathway
X387
X - 13619
No Super Pathway
No Pathway
X388
X - 13640
No Super Pathway
No Pathway
X389
X - 13859
No Super Pathway
No Pathway
X390
X - 13871
No Super Pathway
No Pathway
X391
X - 14056
No Super Pathway
No Pathway
X392
X - 14086
No Super Pathway
No Pathway
X393
X - 14147
No Super Pathway
No Pathway
X394
X - 14152
No Super Pathway
No Pathway
X395
X - 14189
No Super Pathway
No Pathway
X396
X - 14205
No Super Pathway
No Pathway
X397
X - 14208
No Super Pathway
No Pathway
X398
X - 14272
No Super Pathway
No Pathway
X399
X - 14478
No Super Pathway
No Pathway
X400
X - 14541
No Super Pathway
No Pathway
X401
X - 14551
No Super Pathway
No Pathway
X402
X - 14588
No Super Pathway
No Pathway
X403
X - 14600
No Super Pathway
No Pathway
X404
X - 14603
No Super Pathway
No Pathway
X405
X - 14625
No Super Pathway
No Pathway
X406
X - 14649
No Super Pathway
No Pathway
X407
X - 14658
No Super Pathway
No Pathway
X408
X - 14662
No Super Pathway
No Pathway
X409
X - 14745
No Super Pathway
No Pathway
X410
X - 14808
No Super Pathway
No Pathway
X411
X - 14939
No Super Pathway
No Pathway
X412
X - 2973
No Super Pathway
No Pathway
X413
X - 3003
No Super Pathway
No Pathway
X414
X - 3094
No Super Pathway
No Pathway
X415
X - 4272
No Super Pathway
No Pathway
X416
X - 4357
No Super Pathway
No Pathway
X417
X - 4498
No Super Pathway
No Pathway
X418
X - 5524
No Super Pathway
No Pathway
X419
X - 5907
No Super Pathway
No Pathway
X420
X - 6227
No Super Pathway
No Pathway
X421
X - 6267
No Super Pathway
No Pathway
X422
X - 6307
No Super Pathway
No Pathway
X423
X - 6346
No Super Pathway
No Pathway
X424
X - 8766
No Super Pathway
No Pathway
X425
X - 8889
No Super Pathway
No Pathway
X426
X - 9044
No Super Pathway
No Pathway
X427
X - 9045
No Super Pathway
No Pathway
X428
X - 9108
No Super Pathway
No Pathway