Data for Metabolite-phenotype link in X-linked Adrenoleukodystrophy (fibroblast cell culture) (Study ST000741)

(Analysis AN001156)

Values for each metabolite have been scaled by dividing by the mean across all factors

Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

MetaboliteF1F2F3F4
1-(4-HYDROXYPHENYL)-2-AMINOETHANOL (CAS# 104-14-3); (M+H)+[-H2O] 0.7359 1.1320 NA NA
16:0-18:0 PC (CAS# 59403-51-9); (M+H)+ 0.9063 NA NA 1.0937
16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 0.9872 1.2311 NA 0.8228
16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 0.8141 1.0881 NA 1.0978
16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 0.9228 0.8675 NA 1.2097
18:0 LYSO-PE (CAS# 69747-55-3); (2M+H)+ NA 1.0000 NA NA
18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ NA 1.2994 NA 0.7006
18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 1.0120 0.9400 NA 1.0300
1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 0.8829 1.1572 NA 0.9599
1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 1.0283 NA NA 0.9717
1-METHYLNICOTINAMIDE (CAS# ); M+ 1.2320 0.7966 NA 0.9714
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 1.2422 0.6253 NA 1.0480
1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 1.0256 0.7293 NA 1.2451
1-PHENYLETHANOL (CAS# 1445-91-6); (M+H)+[-H2O] 0.8619 0.7901 NA 1.2550
20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 0.8286 0.9204 NA 1.1882
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+H)+ NA 1.8654 NA 0.1346
24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ NA 1.6437 NA 0.3563
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 1.0708 1.1604 NA 0.8042
25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ NA NA NA 1.0000
(2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 0.7383 NA NA 1.1308
2^-DEOXYINOSINE (CAS# 890-38-0); (2M+H)+ 1.0000 NA NA NA
2^-DEOXYINOSINE (CAS# 890-38-0); (M+H)+ 1.0550 0.9450 NA NA
2^-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 0.8920 1.1152 NA 0.8812
2-(DIPHENYLMETHOXY)-N-METHYLETHYLAMINE (CAS# 17471-10-2); (M+H)+ 0.9384 0.6762 NA 1.1901
2-HYDROXYPYRIDINE (CAS# 142-08-5); (M+H)+ NA NA NA 1.0000
2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 0.8632 1.1445 NA 1.0569
2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 1.0598 1.0286 NA 0.9178
3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 1.0101 1.4255 NA 0.5684
3-AMINO-4-HYDROXYBENZOIC ACID (CAS# 1571-72-8); (M+H)+ NA 1.0000 NA NA
3-AMINOISOBUTANOATE (CAS# 144-90-1); (M+H)+[-H2O] 0.8866 1.3064 NA 0.7787
3BETA-HYDROXY-5ALPHA-PREGNAN-20-ONE (CAS# 516-55-2); (M+NA)+ 0.5487 1.4513 NA NA
3^-CMP (CAS# 63-37-6); (M+H)+ 1.0695 0.6406 NA 1.0504
3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 1.2397 0.7774 NA 0.9787
3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 0.8930 1.1070 NA NA
3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 1.3334 0.9311 NA 0.9022
3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 0.8596 1.1521 NA 1.0526
3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 0.9746 1.0254 NA NA
4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 0.7386 1.3441 NA 0.9747
4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ NA 1.0386 NA 0.8843
4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 1.1689 0.9437 NA NA
4-HYDROXY-3-METHOXYPHENYLGLYCOL (CAS# 67423-45-4); (M+H)+[-H2O] 1.3309 NA NA 0.6691
4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 1.1386 0.8325 NA 1.0193
4-HYDROXYPHENYLACETATE (CAS# 156-38-7); (M+H)+ 0.8098 2.0616 NA 0.7096
4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 0.8415 1.9996 NA 0.6587
5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 0.8804 0.9692 NA 1.1805
5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 1.5986 0.8584 NA 0.8948
5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 0.1638 1.1844 NA 1.6518
5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 0.8662 0.8159 NA 1.4099
5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 1.1072 0.8392 NA NA
5-METHYLTETRAHYDROFOLATE (CAS# 134-35-0); (M+H)+ NA NA NA 1.0000
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 1.1678 1.0756 NA 0.7566
5^-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 1.0718 1.1331 NA 0.7951
5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 0.9491 1.0794 NA 0.9658
5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 1.0000 NA NA NA
6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 1.0504 0.9496 NA NA
ABRINE (CAS# 526-31-8); (M+H)+ NA NA NA 1.0000
ACETYLCHOLINE (CAS# 51-84-3); M+ NA 1.0001 NA 0.9999
ADENINE (CAS# 73-24-5); (M+H)+ 0.0486 2.4361 NA 0.0306
ADENOSINE 5^-DIPHOSPHATE (CAS# 58-64-0); (M+H)+ 0.7334 1.0045 NA 1.2621
ADENOSINE 5^-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 0.8690 1.0766 NA 1.0544
ADENOSINE 5^-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 1.1569 0.8431 NA NA
ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 0.8544 1.1564 NA 1.0565
ADPGLUCOSE (CAS# ); (M+H)+ 1.0996 0.9210 NA 0.9828
ADP-RIBOSE (CAS# ); (M+H)+ 0.5744 1.1743 NA 0.9950
ADP-RIBOSE (CAS# ); (M+H)+[-H2O] 0.7629 1.2279 NA 1.0093
AHBA (CAS# 76045-71-1); (M+H)+ NA 1.0000 NA NA
ALANINE (CAS# 56-41-7); (2M+H)+[-H2O] 1.3353 0.9384 NA 0.7469
ALANINE (CAS# 56-41-7); (M+H)+ 1.0000 NA NA NA
ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 1.1975 0.7510 NA 1.0515
ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 1.0000 NA NA NA
ALPHA-KETO-GLUTARATE (CAS# 328-50-7); (M+H)+[-H2O] NA 1.0000 NA NA
ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 1.4303 0.8724 NA 0.7477
ANDROSTERONE (CAS# 53-41-8); (M+NA)+ 0.2827 NA NA 1.7173
ANTHRANILATE (CAS# 118-92-3); (M+H)+ 0.4572 1.6203 NA 0.7054
ARACHIDIC ACID (CAS# 506-30-9); (M+NA)+ 0.9057 1.3466 NA 0.8947
ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] NA 1.0000 NA NA
ASPARTATE (CAS# 56-84-8); (M+H)+ 1.3240 0.6258 NA 0.9878
ASPARTATE (CAS# 56-84-8); (M+NA)+ 1.0000 NA NA NA
AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 0.9561 1.0795 NA 0.9573
BENZOIN (CAS# 119-53-9); (M+NA)+ NA 0.6160 NA 2.1519
BETA-ALANINE (CAS# 107-95-9); (M+H)+ 1.1295 0.9047 NA 0.9248
BETAINE (CAS# 107-43-7); (M+H)+ 0.2545 1.1281 NA 1.6174
BETAINE (CAS# 107-43-7); (M+NA)+ 1.1842 1.0287 NA 0.8273
BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 0.4174 1.3366 NA 1.1294
BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 0.8898 1.0069 NA 1.1033
BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ NA NA NA 1.0000
BIURET (CAS# 108-19-0); (M+NA)+ 0.8992 NA NA 1.1008
BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 0.7433 1.2957 NA 0.9805
CAFFEINE (CAS# 58-08-2); (M+H)+ 1.2857 0.8571 NA NA
CAFFEINE (CAS# 58-08-2); (M+NA)+ 0.7745 1.2710 NA 0.8754
CALCIDIOL (CAS# 19356-17-3); (M+NA)+ 0.3300 1.4183 NA 1.1258
CARNOSINE (CAS# 305-84-0); (M+H)+ 1.0347 NA NA 0.9479
CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 0.4204 1.3462 NA 1.1174
CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 0.8823 0.9683 NA 1.1793
CHOLINE (CAS# 62-49-7); M+ 0.8025 0.9493 NA 1.2482
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 0.7830 1.1845 NA 1.0325
CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 0.7811 1.2905 NA 0.9284
CIS-VACCENIC ACID (CAS# 506-17-2); (M+H)+ NA NA NA 1.0000
CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 0.9718 1.0249 NA 1.0033
CITRATE (CAS# 77-92-9); (M+H)+[-H2O] 1.0000 NA NA NA
CITRATE (CAS# 77-92-9); (M+NA)+ 0.9417 1.1413 NA 0.9171
CITRULLINE (CAS# 372-75-8); (M+NA)+ NA 1.0000 NA NA
CMP (CAS# 63-37-6); (M+H)+ 1.0695 0.6406 NA 1.0504
CORTISONE (CAS# 53-06-5); (M+NA)+ 1.0000 NA NA NA
CREATINE (CAS# 57-00-1); (M+H)+ 1.1181 0.9142 NA 0.9848
CREATININE (CAS# 60-27-5); (M+H)+ 1.0000 NA NA NA
CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 1.0097 1.1657 NA 0.7368
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+H)+ 1.3387 0.4307 NA 0.5532
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+K)+ 0.9148 0.5676 NA 1.1717
CYTIDINE 5^-DIPHOSPHOCHOLINE (CAS# 987-78-0); (M+NA)+ NA NA NA 1.0000
CYTOSINE (CAS# 71-30-7); (M+H)+ 0.7247 1.6148 NA 0.6712
CYTOSINE (CAS# 71-30-7); (M+NA)+ NA 1.0495 NA 0.9340
DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 0.6854 0.0518 NA 3.5256
DECANOATE (CAS# 334-48-5); (2M+NA)+ 0.7190 1.1500 NA 0.9937
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+ NA NA NA 1.0000
DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 1.0166 0.9556 NA 1.0256
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ NA NA NA 1.0000
DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ NA 1.2419 NA 0.8790
DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 0.8712 1.1131 NA 1.0078
DEPHOSPHO-COA (CAS# 3633-59-8); (M+NA)+ NA 1.0000 NA NA
D-GALACTOSAMINE (CAS# 7535-00-4); (M+H)+[-H2O] 0.9851 1.0299 NA NA
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+K)+ 1.3335 0.7906 NA 0.6535
D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 1.0000 NA NA NA
DGMP (CAS# 902-04-5); (M+H)+ 0.6981 1.2046 NA 1.0973
D-MANNOSAMINE (CAS# 14307-02-9); (M+H)+[-H2O] 0.9851 1.0299 NA NA
D-ORNITHINE (CAS# 348-66-3); (M+H)+ NA 1.0000 NA NA
D-ORNITHINE (CAS# 348-66-3); (M+H)+[-H2O] NA NA NA 1.0000
D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 0.3229 1.0765 NA 1.1856
DUMP (CAS# 964-26-1); (2M+NA)+ 0.4720 1.1645 NA 1.0115
ELAIDIC ACID (CAS# 112-79-8); (M+H)+ NA NA NA 1.0000
ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 1.1090 1.3037 NA 0.5873
ERUCIC ACID (CAS# 112-86-7); (M+NA)+ 0.9407 1.1203 NA 0.9785
ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 0.6834 NA NA 1.3166
ESTRONE (CAS# 53-16-7); (M+H)+ NA 1.0000 NA NA
ETHANOLAMINE PHOSPHATE (CAS# 1071-23-4); (M+H)+ NA NA NA 1.0000
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+H)+ 0.7977 1.0531 NA 1.1491
FLAVIN ADENINE DINUCLEOTIDE (CAS# 146-14-5); (M+NA)+ 0.8527 1.0092 NA 1.1381
FOLIC ACID (CAS# 59-30-3); (M+H)+ 0.6464 1.3120 NA 1.0416
FOLIC ACID (CAS# 59-30-3); (M+NA)+ 0.6545 1.2947 NA 1.0508
FRUCTOSE (CAS# 57-48-7); (M+NA)+ 0.4477 1.5123 NA 1.0480
GALACTITOL OR DULCITOL (CAS# 608-66-2); (M+H)+ 1.0000 NA NA NA
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+ NA NA NA 1.0000
GAMMA-L-GLUTAMYL-L-CYSTEINE (CAS# 686-58-8); (M+H)+[-H2O] 0.7885 1.0690 NA 1.1540
GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 1.4303 0.8724 NA 0.7477
GDPMANNOSE (CAS# ); (M+H)+ 0.8224 1.3834 NA 0.8831
GDPMANNOSE (CAS# ); (M+NA)+ 1.0395 0.5051 NA 1.2277
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ NA NA NA 1.0000
GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 0.9604 0.9812 NA 1.0584
GLUCOSAMINATE (CAS# 3646-68-2); (M+H)+ 0.7519 NA NA 1.0827
GLUCOSAMINE 6-PHOSPHATE (CAS# 3616-42-0); (M+H)+ 1.5013 0.4856 NA 0.5250
GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 0.3809 1.2700 NA 0.5392
GLUCOSE (CAS# 50-99-7); (M+NA)+ 0.4477 1.5123 NA 1.0480
GLUTAMATE (CAS# 56-86-0); (M+H)+ 0.9838 0.9837 NA 1.0406
GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 1.0816 0.9317 NA 0.9867
GLUTAMINE (CAS# 56-85-9); (M+NA)+ 0.7807 1.1458 NA 0.9276
GLUTARATE (CAS# 110-94-1); (M+NA)+ 0.9468 1.1065 NA NA
GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 1.0747 0.8707 NA 1.0546
GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 1.0670 0.8527 NA 1.0803
GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 1.0000 NA NA NA
GLYCINE (CAS# 56-40-6); (M+H)+ 0.8631 1.2282 NA 0.8402
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+H)+[-H2O] NA NA NA 1.0000
GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 0.9845 1.0312 NA 0.9791
GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 0.8390 1.0477 NA 1.1133
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+ 1.3201 0.3597 NA NA
GLYCOLITHOCHOLATE (CAS# 474-74-8 ); (M+NA)+[-H2O] NA 0.2475 NA 1.3763
GUANINE (CAS# 73-40-5); (M+H)+ 1.1335 0.9226 NA 0.9172
GUANOSINE 5^-DIPHOSPHO-BETA-L-FUCOSE (CAS# 0); (M+H)+ 1.0996 0.9210 NA 0.9828
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (2M+NA)+[-H2O] 1.0000 NA NA NA
GUANOSINE 5^-PHOSPHATE (CAS# 85-32-5); (M+H)+ 0.8329 1.1776 NA 1.3133
GUANOSINE (CAS# 118-00-3); (M+H)+ 1.1448 1.0610 NA 0.7942
GUANOSINE (CAS# 118-00-3); (M+NA)+ NA 1.0249 NA 0.9751
HOMOSERINE (CAS# 672-15-1); (M+H)+ 1.1855 0.9447 NA 0.9008
HOMOSERINE (CAS# 672-15-1); (M+NA)+ 0.7458 1.1026 NA 1.0980
HOMOVANILLATE (CAS# 306-08-1); (M+H)+ 1.5616 0.9504 NA 0.8968
HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ NA 0.1269 NA 1.8731
INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 0.9952 0.7758 NA 1.2290
INDOLE (CAS# 120-72-9); (2M+NA)+ 1.0000 NA NA NA
INOSINE (CAS# 58-63-9); (M+H)+ 1.2542 0.7431 NA 1.0451
INOSINE (CAS# 58-63-9); (M+NA)+ 1.0884 0.8774 NA 1.0410
ISOLEUCINE (CAS# 73-32-5); (M+H)+ 1.0753 0.9238 NA 1.0009
ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 1.0867 1.1189 NA 0.8241
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 0.9657 0.9747 NA 1.0497
JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 0.9508 0.9986 NA 1.0505
KYNURENINE (CAS# 343-65-7); (M+H)+ 0.9248 1.6435 NA 0.4317
KYNURENINE (CAS# 343-65-7); (M+NA)+ 0.7123 1.4830 NA 0.6093
L-[15N]ANTHRANILIC ACID [ISTD] (CAS# ); (M+H)+ NA NA NA 1.0000
LACTOSE (CAS# 63-42-3); (M+K)+ 0.7071 0.9517 NA 1.4136
LACTOSE (CAS# 63-42-3); (M+NA)+ 0.3828 1.3018 NA 1.1920
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 1.1861 0.9459 NA 0.8990
L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 1.0023 1.0353 NA 0.9630
LANOSTEROL (CAS# 79-63-0); (M+NA)+ 1.0000 NA NA NA
L-ARGININE (CAS# 74-79-3); (M+NA)+ 0.8536 1.2005 NA 0.9567
L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 0.8643 1.0355 NA 1.1061
LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 1.2505 0.9033 NA 0.8462
LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 1.1404 1.4238 NA 0.7179
L-CARNITINE (CAS# 541-15-1); (M+H)+ 1.0525 1.0554 NA 0.8921
LEUCINE (CAS# 328-39-2); (M+H)+ 1.0740 0.9246 NA 1.0014
LEUCINE (CAS# 328-39-2); (M+NA)+ 1.0867 1.1189 NA 0.8241
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 0.6795 1.3430 NA 0.9551
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] NA NA NA 1.0000
LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 1.0000 NA NA NA
L-HISTIDINE (CAS# 71-00-1); (M+H)+ 1.1477 0.9435 NA 0.8632
L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 1.4169 0.9275 NA 0.7280
LINOLEATE (CAS# 60-33-3); (M+NA)+ 1.0000 NA NA NA
LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ NA 0.9777 NA 1.0223
LOPERAMIDE (CAS# 34552-83-5); (M+H)+ NA NA NA 1.0000
L-ORNITHINE (CAS# 70-26-8); (M+H)+ NA 1.0000 NA NA
L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 0.9386 0.9771 NA 1.0843
LUMICHROME (CAS# 1086-80-2); (M+H)+ 1.0629 0.8112 NA NA
LUMICHROME (CAS# 1086-80-2); (M+NA)+ 1.2327 0.8801 NA 0.8872
LYSINE (CAS# 56-87-1); (M+H)+ 1.3130 0.6560 NA 0.9370
LYSINE (CAS# 56-87-1); (M+NA)+ NA NA NA 1.0000
MALATE (CAS# 636-61-3); (M+NA)+ 1.0128 1.3304 NA 0.3137
MALEAMATE (CAS# 557-24-4); (M+H)+ 1.4448 0.2026 NA 0.6421
MALTOSE (CAS# 69-79-4); (M+NA)+ 0.3782 1.2848 NA 1.2126
MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 1.0000 NA NA NA
MELIBIOSE (CAS# 585-99-9); (M+K)+ 0.7071 0.9517 NA 1.4136
MELIBIOSE (CAS# 585-99-9); (M+NA)+ 0.4174 1.3366 NA 1.1294
MENAQUINONE (CAS# 11032-49-8); (M+H)+ NA NA NA 1.0000
METHIONINE (CAS# 63-68-3); (M+H)+ 1.1186 0.9515 NA 0.9299
METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 1.1640 1.1223 NA 0.5089
METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 1.0183 0.9871 NA 0.9946
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 1.0000 NA NA NA
MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] NA NA NA 1.0000
M-HYDROXYMANDELIC ACID (CAS# 17119-15-2); (M+NA)+[-H2O] NA 1.0000 NA NA
MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 0.8596 1.1521 NA 1.0526
MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 0.4477 1.5123 NA 1.0480
N-ACETYL-D-GLUCOSAMINE (CAS# 7512-17-6); (M+H)+ 1.0000 NA NA NA
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 1.1258 0.6918 NA 1.1208
N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 1.0628 0.8699 NA 1.0672
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+ 1.7428 0.6936 NA 0.6509
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 1.0784 0.9373 NA 0.9844
N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+NA)+ 0.8224 1.1792 NA 0.9984
N-ACETYL-D-MANNOSAMINE (CAS# 3615-17-6); (M+H)+ 1.0000 NA NA NA
N-ACETYLGALACTOSAMINE (CAS# 1811-31-0); (M+H)+ 1.0000 NA NA NA
N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 0.8180 1.2675 NA 0.9430
N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 1.1354 1.0656 NA 0.7771
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+H)+ 1.0000 NA NA NA
N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 0.5273 1.3401 NA 0.6224
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+H)+ 0.4672 1.7793 NA 0.7535
N-ACETYLNEURAMINATE (CAS# 131-48-6); (M+NA)+ 0.4513 1.2296 NA 1.3639
NAD (CAS# 53-84-9); (M+2H)+2 0.9939 0.9955 NA 1.0105
NAD (CAS# 53-84-9); (M+H)+ 0.9495 1.0187 NA 1.0318
NAD (CAS# 53-84-9); (M+NA)+ 0.8823 1.2087 NA 0.9090
N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 0.4191 1.3873 NA NA
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+H)+ 0.7378 1.0301 NA 1.2322
N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 0.9914 0.9630 NA 1.0442
NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 1.4415 0.9113 NA 0.7359
NICOTINAMIDE MONONUCLEOTIDE (CAS# 1094-61-7); (M+H)+ NA 0.8502 NA 1.1123
NICOTINATE (CAS# 59-67-6); (M+H)+ 0.8494 1.1016 NA 1.0239
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+H)+ 0.9938 0.9932 NA 1.0157
N-METHYL-D-ASPARTIC ACID (CAS# 6384-92-5); (M+NA)+ 0.8189 1.1705 NA 1.0106
N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 0.9705 1.0869 NA 0.9311
N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 1.0709 0.8532 NA 1.1137
N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+H)+ NA 0.9928 NA 1.0036
NONANOATE (CAS# 112-05-0); (M+NA)+ 1.0000 NA NA NA
NORADRENALINE (CAS# 51-41-2); (M+H)+ 0.8460 1.1938 NA 0.9603
NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 0.9576 NA NA 1.0848
NORLEUCINE (CAS# 327-57-1); (M+H)+ 1.0749 0.9227 NA 1.0023
NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 1.0201 0.9860 NA 0.9939
NORVALINE (CAS# 6600-40-4); M+[-CO2H] 1.0348 0.9933 NA 0.9719
NORVALINE (CAS# 6600-40-4); (M+H)+ 0.9873 1.0527 NA 0.9600
N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 0.9366 1.1459 NA 0.9239
O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 1.3046 0.8675 NA 0.8279
OLEAMIDE (CAS# 301-02-0); (M+H)+ 0.8020 NA NA 1.1980
OLEIC ACID (CAS# 112-80-1); (M+H)+ NA NA NA 1.0000
OLEIC ACID (CAS# 112-80-1); (M+NA)+ 1.1321 0.9162 NA 0.9517
OMEPRAZOLE (CAS# 73590-58-6); (M+H)+ 1.0000 NA NA NA
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+H)+ 0.8610 1.1390 NA NA
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (2M+NA)+ NA 0.9324 NA 1.2702
O-PHOSPHO-DL-SERINE (CAS# 17885-08-4); (M+H)+ 0.9949 0.9156 NA 1.0895
O-PHOSPHOSERINE (CAS# 407-41-0); (M+H)+ 0.9914 0.9172 NA 1.0914
OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 1.2762 1.0737 NA 0.6501
O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ NA 1.7528 NA 0.2472
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 1.0675 0.8531 NA 1.0794
OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 1.0748 0.8707 NA 1.0545
PALATINOSE (CAS# 343336-76-5); (M+NA)+ 0.3969 1.3456 NA 1.1370
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 0.9441 0.5489 NA 1.5069
PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 0.9406 0.5219 NA 1.5375
PANTOTHENATE (CAS# 79-83-4); (M+H)+ 0.8066 1.1103 NA 1.0831
PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 0.8279 1.0931 NA 1.0789
PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 0.7561 1.2406 NA 1.0034
PHENETHYLAMINE (CAS# 64-04-0); (M+H)+ 0.6687 NA NA 1.3313
PHENYLALANINE (CAS# 63-91-2); (M+H)+ 1.0201 0.9860 NA 0.9939
PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 0.9916 1.0508 NA 0.9576
PHOSPHOCREATINE (CAS# 67-07-2); (M+H)+ 1.1360 1.0642 NA 0.6638
PHTHALATE (CAS# 88-99-3); (M+NA)+ 0.4495 0.9733 NA 1.2953
PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ 0.5123 0.3664 NA 2.6091
PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 0.5720 1.3527 NA 1.0039
PINITOL (CAS# 10284-63-6); (M+NA)+ 1.2265 1.0350 NA 0.5003
PIPECOLATE (CAS# 535-75-1); (M+H)+ 1.1881 0.8378 NA 0.9741
PIPECOLATE (CAS# 535-75-1); (M+NA)+ 0.9860 1.1344 NA 0.8495
PORPHOBILINOGEN (CAS# 487-90-1); (M+NA)+ 0.8418 NA NA 1.1582
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+H)+ 1.1247 NA NA 0.7507
PROCOLLAGEN 5-HYDROXY-L-LYSINE (CAS# 1190-94-9); (M+NA)+ 1.1350 NA NA 0.8650
PROGESTERONE (CAS# 57-83-0); (M+H)+ 1.0117 1.1389 NA 0.8376
PROLINE (CAS# 147-85-3); (M+H)+ 0.9867 0.9516 NA 1.0617
PROLINE (CAS# 147-85-3); (M+NA)+ NA 1.0000 NA NA
PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 1.1970 0.7723 NA 1.0245
PTERIN (CAS# 2236-60-4); (M+H)+ NA 0.7649 NA 1.2351
PURINE (CAS# 120-73-0); (M+H)+ NA 1.0000 NA NA
PYRIDOXAL (CAS# 66-72-8); (M+H)+ 0.9750 0.9807 NA 1.0477
PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 0.8891 NA NA 1.0370
PYRIDOXAL PHOSPHATE (CAS# 853645-22-4); (M+H)+ 1.1240 0.9435 NA 0.9326
PYRIDOXINE (CAS# 65-23-6); (M+H)+ 0.8955 1.1253 NA 0.9792
QUINATE (CAS# 77-95-2); (M+NA)+ NA NA NA 1.0000
QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ NA 1.2551 NA 0.7449
RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 0.9831 1.0455 NA 0.9657
RAFFINOSE (CAS# 512-69-6); (M+K)+ 0.5375 1.2251 NA 1.2374
RAFFINOSE (CAS# 512-69-6); (M+NA)+ 0.3715 2.1067 NA 1.3097
RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 0.9249 1.0907 NA 0.9844
RIBOFLAVIN (CAS# 83-88-5); (M+NA)+ 0.8453 1.1317 NA 1.0230
(S)-2-AMINO-3-(3-HYDOXY-4-OXO-4H-PYRIDIN-1-YL)PROPANOATE OR L-MIMOSINE (CAS# 500-44-7); (M+H)+ NA NA NA 1.0000
S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 1.2392 0.9150 NA 0.8628
S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 1.0339 1.1643 NA 0.8018
SALICYLAMIDE (CAS# 65-45-2); (M+H)+ 1.0000 NA NA NA
SARCOSINE (CAS# 107-97-1); (M+H)+ 1.1395 0.8773 NA 0.9440
SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 1.4837 0.5163 NA NA
SELENOCYSTAMINE (CAS# 2697-61-2); (M+H)+ 1.3443 0.5235 NA 1.3305
SERINE (CAS# 56-45-1); (M+H)+ 1.1517 0.9125 NA 0.9611
SHIKIMATE (CAS# 138-59-0); (M+NA)+ NA NA NA 1.0000
SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 1.3726 1.1909 NA 0.4365
SPERMIDINE (CAS# 124-20-9); (M+H)+ 1.0929 1.2768 NA 0.6303
SPERMINE (CAS# 71-44-3); (M+H)+ 0.9162 1.3388 NA 0.8935
SPHINGANINE (CAS# 764-22-7); (M+H)+ 0.6997 1.1843 NA 1.1775
SPHINGOSINE (CAS# 123-78-4); (M+H)+ 0.7657 0.8460 NA 1.3883
SPHINGOSINE (CAS# 123-78-4); (M+H)+[-H2O] 0.7489 0.8587 NA 1.2943
SPHINGOSINE (CAS# 123-78-4); (M+NA)+ 0.7763 0.9227 NA 1.1806
SQUALENE (CAS# 111-02-4); (M+K)+ NA NA NA 1.0000
STACHYOSE (CAS# 54261-98-2); (M+K)+ 0.6933 1.2268 NA 1.0799
STACHYOSE (CAS# 54261-98-2); (M+NA)+ 0.3281 1.3335 NA 1.0029
SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 0.9111 1.2402 NA 0.9021
SUCROSE (CAS# 57-50-1); (M+NA)+ 0.4174 1.3366 NA 1.1294
SULFADIMETHOXINE (CAS# 122-11-2); (M+NA)+ NA 1.0000 NA NA
TAURINE (CAS# 107-35-7); (M+H)+ 0.7784 0.6076 NA 1.2785
TAURINE (CAS# 107-35-7); (M+K)+ 1.0171 0.3956 NA 1.8637
TAURINE (CAS# 107-35-7); (M+NA)+ 0.7774 1.2874 NA 0.9797
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 1.1312 0.9041 NA 0.7022
TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+[-H2O] 1.2607 0.5124 NA 0.9325
THEOBROMINE (CAS# 83-67-0); (M+NA)+ 0.6811 1.2184 NA 1.0473
THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 0.7477 1.2501 NA 1.0522
THIAMIN (CAS# 59-43-8); M+ 0.9889 1.0531 NA 0.9580
THIAMIN (CAS# 59-43-8); M+[-C6H9NOS] 1.0160 1.0493 NA 0.9347
THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 0.8334 1.0922 NA 1.0993
THYROTROPIN RELEASING HORMONE (CAS# 24305-27-9); (M+NA)+ NA 1.0000 NA NA
TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 1.2024 0.8791 NA 0.9457
TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] NA 1.0000 NA NA
TRYPTAMINE (CAS# 61-54-1); (M+H)+ NA 0.5581 NA 1.2210
TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 1.0484 0.9758 NA NA
TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 1.2380 0.9463 NA 0.9347
TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 1.0324 1.0247 NA 0.9537
TYROSINE (CAS# 60-18-4); (M+H)+ 1.0592 0.9698 NA 0.9710
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+H)+[-H2O] NA 1.0000 NA NA
UDP-N-ACETYL-D-GALACTOSAMINE (CAS# ); (M+NA)+ 1.1780 0.9058 NA 0.9162
URACIL 5-CARBOXYLATE (CAS# 23945-44-0); (M+H)+ NA NA NA 1.0000
URATE (CAS# 69-93-2); (M+H)+ 1.0000 NA NA NA
URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ NA 1.0449 NA 0.9551
URIDINE (CAS# 58-96-8); (M+H)+ 1.3949 0.2102 NA NA
URIDINE (CAS# 58-96-8); (M+NA)+ 1.4101 0.8848 NA 0.6601
UROCANATE (CAS# 104-98-3); (M+H)+ 0.9466 0.9854 NA 1.1699
URSODIOL (CAS# 128-13-2); (M+NA)+ NA 1.2419 NA 0.8790
VALINE (CAS# 72-18-4); (M+H)+ 0.9897 1.0590 NA 0.9513
VALINE (CAS# 72-18-4); (M+NA)+ 0.8482 1.4310 NA 0.7208
XANTHINE (CAS# 69-89-6); (M+H)+ 0.9273 1.1705 NA 0.7542
XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (2M+H)+ 1.4299 0.9603 NA 0.6099
XANTHOSINE 5^-PHOSPHATE (CAS# 523-98-8); (M+H)+ NA 1.0000 NA NA
XANTHOSINE (CAS# 146-80-5); (M+H)+ 0.8733 1.0296 NA 1.0761
XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 0.9109 0.9554 NA 1.1337
XYLOSE (CAS# 58-86-6); (2M+NA)+[-H2O] 1.1532 0.5503 NA 1.1483
ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 0.9715 1.0252 NA 1.0033
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Factors:

F1subject type:Healthy control
F2subject type:Mild disease
F3subject type:POOLED
F4subject type:Severe disease
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