#METABOLOMICS WORKBENCH chiharu_20191222_200500 DATATRACK_ID:1882 STUDY_ID:ST001301 ANALYSIS_ID:AN002167 PROJECT_ID:PR000882 VERSION 1 CREATED_ON January 8, 2020, 11:32 am #PROJECT PR:PROJECT_TITLE Luminal metabolome profiles of human microbiota-associated (HMA) mice treated PR:PROJECT_TITLE with anti-IL-22 antibody or control antibody PR:PROJECT_SUMMARY We found that healthy (HC)-HMA mice, GF mice were colonized with gut microbiota PR:PROJECT_SUMMARY derived from human HC, were protected from Clostridioides difficile (C. PR:PROJECT_SUMMARY difficile) infection. However, the colonization resistance of HC-HMA mice was PR:PROJECT_SUMMARY abolished by treatment of anti-IL-22 antibody, unlike control antibody-treated PR:PROJECT_SUMMARY HC-HMA mice. Additionally, the gut microbial composition of anti-IL22 PR:PROJECT_SUMMARY antibody-treated HC-HMA mice, C. difficile-susceptible mice, were differ from PR:PROJECT_SUMMARY that of control antibody, thereby it appears that luminal metabolome is changed PR:PROJECT_SUMMARY between 2 groups. To examine the change in the luminal metabolites, fecal PR:PROJECT_SUMMARY samples were collected from anti-IL-22 /control -antibody treated HC-HMA mice, PR:PROJECT_SUMMARY and metabolite profiles of them were analyzed. PR:INSTITUTE University of Michigan PR:DEPARTMENT Internal Medicine PR:LAST_NAME Kamada PR:FIRST_NAME Nobuhiko PR:ADDRESS 1150 W Medical center Dr, Ann Arbor, MI 48109, USA PR:EMAIL nkamada@umich.edu PR:PHONE +1-734-763-2142 #STUDY ST:STUDY_TITLE Luminal metabolome profiles of human microbiota-associated (HMA) mice treated ST:STUDY_TITLE with anti-IL-22 antibody or control antibody ST:STUDY_SUMMARY Luminal (fecal) metabolome of anti-IL-22 antibody-treated HMA mice and control ST:STUDY_SUMMARY antibody-treated HMA mice were compared. ST:INSTITUTE University of Michigan ST:DEPARTMENT Internal Medicine ST:LAST_NAME Kamada ST:FIRST_NAME Nobuhiko ST:ADDRESS 1150 W Medical center Dr, Ann Arbor, MI 48109, USA ST:EMAIL nkamada@umich.edu ST:PHONE +1-734-763-2142 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - Ab1 Factor:Control antibody RAW_FILE_NAME=Ab1.d SUBJECT_SAMPLE_FACTORS - Ab2 Factor:Control antibody RAW_FILE_NAME=Ab2.d SUBJECT_SAMPLE_FACTORS - Ab3 Factor:Control antibody RAW_FILE_NAME=Ab3.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #6 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #6.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #7 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #7.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #8 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #8.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #9 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #9.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+Ctrl Ab #10 Factor:Control antibody RAW_FILE_NAME=HC-HMA-Rag1KO+Ctrl Ab #10.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #6 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #6.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #7 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #7.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #8 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #8.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #9 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #9.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+Ctrl Ab #10 Factor:Control antibody RAW_FILE_NAME=HC-Rag1KO+Ctrl Ab #10.d SUBJECT_SAMPLE_FACTORS - Ab4 Factor:Anti-IL-22 antibody RAW_FILE_NAME=Ab4.d SUBJECT_SAMPLE_FACTORS - Ab5 Factor:Anti-IL-22 antibody RAW_FILE_NAME=Ab5.d SUBJECT_SAMPLE_FACTORS - Ab6 Factor:Anti-IL-22 antibody RAW_FILE_NAME=Ab6.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #11 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #11.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #12 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #12.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #13 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #13.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #14 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #14.d SUBJECT_SAMPLE_FACTORS - HC-HMA-Rag1KO+aIL-22 Ab #15 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-HMA-Rag1KO+aIL-22 Ab #15.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #11 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #11.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #12 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #12.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #13 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #13.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #14 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #14.d SUBJECT_SAMPLE_FACTORS - HC-Rag1KO+aIL-22l Ab #15 Factor:Anti-IL-22 antibody RAW_FILE_NAME=HC-Rag1KO+aIL-22l Ab #15.d #COLLECTION CO:COLLECTION_SUMMARY Feces of anti-IL-22 antibody/control antibody-treated HC-HMA mice were CO:COLLECTION_SUMMARY harvested. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY GF C57BL/6 mice were colonized with HC microbiotas for 2 weeks. After TR:TREATMENT_SUMMARY colonization of HC microbiota, the mice were treated with control or anti-IL-22 TR:TREATMENT_SUMMARY antibody twice (day -5 and day -3) before collecting fecal samples. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Fecal samples were lyophilized using a VD-800R lyophilizer (TAITEC) for 24 SP:SAMPLEPREP_SUMMARY hours. Freeze-dried feces were disrupted with 3.0-mm Zirconia Beads (Biomedical SP:SAMPLEPREP_SUMMARY Science) by vigorous shaking (1,500 rpm for 10 min) using Shake Master SP:SAMPLEPREP_SUMMARY (Biomedical Science). Fecal metabolites were extracted using the SP:SAMPLEPREP_SUMMARY methanol:chloroform:water extraction protocol. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Other CH:INSTRUMENT_NAME Agilent 7100 CE CH:COLUMN_NAME COSMO(+), i.d.50 µm(anion CH:INTERNAL_STANDARD 20 μM of D-camphor-10-sulfonic acid (CSA) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent G3250AA LC/MSD TOF system MS:INSTRUMENT_TYPE Other MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS In-house software (MasterHands) was used for peak area integration and MS:MS_COMMENTS annotation. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS nmol/g MS_METABOLITE_DATA_START Samples Ab1 Ab2 Ab3 HC-HMA-Rag1KO+Ctrl Ab #6 HC-HMA-Rag1KO+Ctrl Ab #7 HC-HMA-Rag1KO+Ctrl Ab #8 HC-HMA-Rag1KO+Ctrl Ab #9 HC-HMA-Rag1KO+Ctrl Ab #10 HC-Rag1KO+Ctrl Ab #6 HC-Rag1KO+Ctrl Ab #7 HC-Rag1KO+Ctrl Ab #8 HC-Rag1KO+Ctrl Ab #9 HC-Rag1KO+Ctrl Ab #10 Ab4 Ab5 Ab6 HC-HMA-Rag1KO+aIL-22 Ab #11 HC-HMA-Rag1KO+aIL-22 Ab #12 HC-HMA-Rag1KO+aIL-22 Ab #13 HC-HMA-Rag1KO+aIL-22 Ab #14 HC-HMA-Rag1KO+aIL-22 Ab #15 HC-Rag1KO+aIL-22l Ab #11 HC-Rag1KO+aIL-22l Ab #12 HC-Rag1KO+aIL-22l Ab #13 HC-Rag1KO+aIL-22l Ab #14 HC-Rag1KO+aIL-22l Ab #15 Factors Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Control antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Factor:Anti-IL-22 antibody Acetyl CoA 44 23 30 31 60 43 48 34 12 15 21 10 34 21 16 18 18 35 34 49 48 3.3 38 49 50 72 Adipate 0 0 0 22 18 19 17 49 0 0 28 0 0 0 0 0 33 24 15 48 20 45 0 48 0 0 ADP-ribose 0 0 0 20 20 28 24 19 12 11 10 11 14 0 0 0 22 27 20 31 29 0 0 11 9.2 13 AMP 82 57 56 75 89 76 69 60 46 62 62 60 67 56 72 55 83 73 100 102 78 82 62 65 63 76 Argininosuccinate 0 0 0 6.7 0 0 0 11 5.5 10 10 7.1 11 0 0 0 16 0 0 9.4 0 23 8.4 8.5 7.0 11 Azelate 63 77 51 70 83 75 86 78 64 90 81 84 57 72 58 65 62 74 38 89 40 89 136 140 98 150 Butyrate 925 969 169 3068 4604 4693 2311 1679 1735 2081 3252 2317 2263 1433 1888 1414 5014 2609 2651 6168 4522 9821 4246 5301 6536 6932 Cholate 259 223 144 135 58 133 98 70 717 494 2026 594 403 63 87 154 119 51 646 221 92 485 214 285 242 407 cis-Aconitate 0 0 0 2.0 3.3 2.9 0 4.8 0 46 60 7.7 8.9 0 0 0 38 2.3 2.2 2.6 6.1 198 0 0 0 0 Citraconate 4.5 3.9 6.0 3.5 3.7 4.2 5.1 9.6 3.7 8.3 5.5 7.7 3.3 6.9 3.8 5.2 6.3 3.7 3.2 7.0 4.8 21 4.7 3.7 1.8 3.6 Citramalate 14 12 0 14 14 13 23 23 36 63 53 57 16 20 14 23 19 13 11 25 12 62 34 29 26 27 Citrate 76 73 111 72 63 57 36 44 41 1859 2361 197 936 41 104 79 396 38 23 115 155 7101 222 71 78 86 CMP 13 9.4 8.4 11 10 10 12 14 7.1 9.9 16 14 10 11 11 6.7 11 11 13 11 12 39 14 16 17 17 Cysteate 77 65 48 92 102 91 104 67 17 15 17 43 15 101 138 62 9.8 11 12 10 14 17 22 24 29 24 DCA 0 0 0 0 8.3 0 0 0 0 0 0 303 0 25 37 20 0 56 76 12 30 57 42 78 53 114 Dodecanedioate 12 17 9.7 12 9.7 14 15 11 20 34 32 32 15 5.2 8.7 9.5 12 9.9 5.7 15 7.8 32 37 19 20 49 dTMP 22 19 24 19 20 18 27 19 13 17 21 15 13 28 30 21 14 16 14 14 11 14 14 22 18 26 F6P 54 60 61 23 16 25 15 32 15 14 10 11 32 47 64 59 13 19 23 29 16 0 33 21 36 29 Fumarate 0 0 0 0 0 0 0 11 20 31 11 52 23 0 0 0 34 0 0 0 0 110 51 35 19 24 G1P 52 56 62 18 11 11 16 19 15 27 20 26 30 23 34 42 8.1 11 15 28 11 27 36 20 48 42 G6P 249 317 267 118 97 111 94 143 48 66 43 43 97 200 254 257 54 91 114 165 83 49 126 87 131 109 Glutarate 167 140 121 253 230 293 254 380 134 279 265 108 193 442 186 223 373 187 202 845 399 495 308 838 195 469 Glycerate 304 148 358 0 0 0 0 118 0 176 0 0 0 112 124 114 205 0 63 76 0 1438 499 0 0 0 Glycolate 352 352 304 316 264 300 162 198 0 472 330 357 266 275 299 459 352 260 133 208 180 746 517 202 212 491 Isethionate 103 62 41 51 46 73 44 194 0 123 200 18 0 0 0 0 27 0 8.5 7.2 8.4 224 0 0 0 0 Isocitrate 0 0 0 0 0 0 0 0 0 72 126 12 12 0 0 0 25 0 0 7.0 7.4 217 0 0 0 0 Lactate 1018 1134 927 4932 2132 1295 1665 2899 3068 5173 600 23196 901 790 1063 911 1019 438 166 2181 1903 2393 1411 325 295 371 Malate 121 144 109 88 92 88 100 146 95 181 110 122 293 128 94 172 189 85 71 103 139 456 251 172 145 118 Malonate 0 0 0 233 269 274 267 390 473 637 464 519 366 279 188 382 202 59 81 383 260 724 818 675 608 1129 N-Acetylaspartate 51 43 43 107 330 159 99 359 88 155 179 100 86 59 75 35 307 658 360 411 283 190 126 168 120 175 N-Acetylglucosamine 1-phosphate 47 38 40 31 32 33 30 25 30 40 47 31 25 25 35 31 20 26 44 41 27 88 36 29 30 39 N-Acetylglucosamine 6-phosphate 88 72 73 27 31 26 29 31 30 43 43 29 36 43 55 23 20 23 20 33 19 34 46 35 36 44 N-Acetylglutamate 142 82 118 271 212 199 296 263 85 139 138 145 76 64 82 57 266 259 238 464 279 304 276 542 289 399 NAD+ 373 270 337 414 821 549 522 365 148 217 291 185 414 436 492 166 485 482 522 828 568 76 364 669 575 732 NADP+ 19 15 13 28 41 30 31 20 9.6 13 16 10 17 18 23 9.1 27 30 27 40 25 0 25 24 28 36 Nicotinate 298 263 148 122 84 123 114 98 136 225 91 65 197 182 239 186 313 105 102 58 81 127 420 202 313 194 O-Phosphoserine 12 6.4 20 10 15 12 12 12 0 22 17 9.3 13 9.1 13 6.0 8.6 9.1 4.9 11 6.2 8.6 16 17 18 23 Pentanoate 71 72 36 229 256 158 106 92 155 163 226 149 164 136 150 125 202 190 56 195 73 137 266 460 355 545 Phenaceturate 0 0 0 0 0 0 0 0 0 141 262 23 0 0 0 0 27 0 0 0 0 270 0 0 0 0 Phthalate 5.1 4.7 2.0 6.1 5.7 5.8 5.6 6.0 3.2 3.9 3.0 3.6 2.6 4.2 2.8 3.2 5.7 5.8 4.4 7.2 5.0 3.3 3.5 3.6 2.7 3.9 Pimelate 16 13 8.9 27 23 30 26 21 14 27 26 13 19 24 22 15 23 26 13 25 16 42 27 36 23 30 Proline betaine 5.0 8.3 8.3 2.5 2.5 3.5 1.3 14 2.6 128 89 11 44 5.7 12 6.7 23 2.1 1.6 8.0 3.1 191 9.4 4.6 5.2 4.2 Propionate 6364 5528 1899 7419 7317 6445 5797 7024 9881 15355 18603 23281 11774 6228 6606 4778 7621 5532 3752 9707 3198 26691 20005 22160 13948 29508 Ru5P 51 70 61 44 26 35 30 21 0 0 0 7.4 22 27 65 41 12 26 19 22 17 0 26 19 31 24 S7P 68 65 58 52 46 42 49 51 33 46 31 42 49 53 49 35 16 32 26 39 33 0 94 62 84 90 Sebacate 10 17 7.2 6.7 8.1 8.2 9.4 6.8 9.5 13 12 13 7.2 7.3 7.4 8.1 7.2 7.4 4.8 9.6 4.2 12 16 13 11 24 Succinate 602 349 245 624 616 639 691 969 804 2217 3114 3629 671 1513 1108 1273 1918 720 502 2558 716 24309 1828 3816 1002 4598 Taurocholate 320 232 105 281 161 433 186 230 161 149 626 265 85 16 23 27 42 29 85 45 69 243 130 71 84 131 UDP 22 15 15 21 24 20 18 17 8.7 17 21 15 25 20 30 22 17 25 20 33 14 0 24 26 27 37 UMP 41 20 19 33 35 39 34 47 37 46 60 55 43 26 30 14 30 35 47 31 32 83 41 41 44 43 Urate 54 47 91 44 68 43 50 46 82 101 57 50 48 22 32 36 49 30 30 38 33 23 82 26 32 32 2,5-Dihydroxybenzoate 15 34 17 28 30 29 32 23 18 40 29 22 19 0 14 31 22 19 15 38 24 53 48 26 33 52 2-Hydroxybutyrate 0 0 0 11 0 0 0 23 0 12 0 35 0 0 0 0 13 7.8 12 28 16 35 34 29 0 28 2-Hydroxyglutarate 207 167 239 111 151 122 128 152 200 396 569 128 241 142 122 165 247 82 68 104 62 1461 291 176 209 176 2-Isopropylmalate 0 0 0 3.6 2.5 4.8 3.3 4.2 6.1 9.9 8.5 5.7 4.4 0 0 0 4.5 2.0 4.0 30 4.0 12 15 4.6 6.2 13 2-Oxoglutarate 0 0 0 78 115 123 96 136 0 0 0 0 0 0 0 0 83 100 70 87 81 0 0 0 0 0 3-(4-Hydroxyphenyl)propionate 0 0 0 651 802 953 842 521 719 1135 1058 996 669 0 0 0 921 445 620 1130 701 2217 1501 1087 1384 2235 3-Methylbutanoate 176 168 38 151 281 178 84 78 116 139 210 135 196 185 306 86 208 235 111 185 101 284 174 161 158 129 3PG 78 83 155 18 19 18 13 27 18 45 18 12 27 45 48 42 13 12 8.0 24 19 26 57 34 41 33 3-Ureidopropionate 0 0 0 0 0 0 0 0 0 177 147 0 0 0 0 0 39 0 0 0 0 408 0 0 0 0 4-Acetylbutyrate 0 0 0 9.5 8.7 9.7 7.9 7.7 19 13 14 0 17 0 0 0 8.5 8.6 7.7 13 8.1 17 0 14 9.5 0 5-Oxoproline 80 98 73 64 76 60 59 59 31 45 41 63 159 82 80 65 66 55 63 57 53 100 56 44 64 48 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name RefMet name Formula Mass REGNO KEGG ID quantitated m/z retention times Acetyl CoA Acetyl-CoA C23H38N7O17P3S 809.1258 50043 C00024 403.5573678 13.87707687 Adipate Adipic acid C6H10O4 146.0579 1970 C06104 145.0520342 11.36085954 ADP-ribose ADP-ribose C15H23N5O14P2 559.0717 50719 C00301 558.0648944 16.35694961 AMP AMP C10H14N5O7P 347.0631 37043 C00020 346.056478 15.01315423 Argininosuccinate Argininosuccinic acid C10H18N4O6 290.1226 37046 C03406 291.1303056 13.58560369 Azelate Azelaic acid C9H16O4 188.1049 1976 C08261 187.0984972 12.53259786 Butyrate Butyric acid C4H8O2 88.0524 26 C00246 87.0469993 14.32069685 Cholate Cholic acid C24H40O5 408.2876 36243 C00695 407.2812254 22.54752285 cis-Aconitate cis-Aconitic acid C6H6O6 174.0164 37059 C00417 173.0100147 9.537733373 Citraconate Citraconic acid C5H6O4 130.0266 2018 C02226 129.0203792 10.76587109 Citramalate Citramalic acid C5H8O5 148.0372 51926 C02614 147.0310314 10.70301385 Citrate Citric acid C6H8O7 192.027 37071 C00158 191.0206168 9.694615102 CMP CMP C9H14N3O8P 323.0519 37072 C00055 322.0459069 14.60144333 Cysteate Cysteic acid C3H7NO5S 169.0045 49870 C00506 167.9981728 12.91908212 DCA Deoxycholic acid C24H40O4 392.2927 36282 C04483 391.2865339 24.10437947 Dodecanedioate Dodecanedioic acid C12H22O4 230.1518 1933 C02678 229.1456585 13.54712723 dTMP dTMP C10H15N2O8P 322.0566 37671 C00364 321.0496451 14.63410888 F6P Fructose 6-phosphate C6H13O9P 260.029719 38436 C00085 259.0230457 14.16853552 Fumarate Fumaric acid C4H4O4 116.011 37095 C00122 115.0051686 9.720723364 G1P Glucose 1-phosphate C6H13O9P 260.0297 49864 C00103 259.0226418 13.99673009 G6P Glucose 6-phosphate C6H13O9P 260.0297 37776 C00092 259.0232401 14.28433351 Glutarate Glutaric acid C5H8O4 132.0423 37356 C00489 131.0361122 10.80346491 Glycerate Glyceric acid C3H6O4 106.0266 37097 C00258 105.0202164 13.76586422 Glycolate Glycolic acid C2H4O3 76.016 37080 C00160 75.01102306 12.20242449 Isethionate 2-Hydroxyethanesulfonate C2H6O4S 125.9987 38409 C05123 124.9930287 12.75468103 Isocitrate Isocitric acid C6H8O7 192.027 37902 C00311 191.0203597 9.496975539 Lactate Lactic acid C3H6O3 90.0317 37125 C00186 89.02599458 13.44158088 Malate Malic acid C4H6O5 134.0215 37105 C00711 133.0155257 10.09239897 Malonate Malonic acid C3H4O4 104.011 1964 C00383 103.0049726 9.32385843 N-Acetylaspartate N-Acetylaspartic acid C6H9NO5 175.0481 37441 C01042 174.0419153 11.4276219 N-Acetylglucosamine 1-phosphate N-Acetyl-D-glucosamine-1-phosphate C8H16NO9P 301.0563 37754 C04501 300.0496328 14.66588763 N-Acetylglucosamine 6-phosphate N-Acetylglucosamine 6-phosphate C8H16NO9P 301.0563 38205 C00357 300.0497025 15.18363215 N-Acetylglutamate N-Acetylglutamic acid C7H11NO5 189.0637 49869 C00624 188.0573847 11.96163698 NAD+ NAD+ C21H28N7O14P2 664.117 71883 C00003 662.1034901 23.95930382 NADP+ NADP+ C21H29N7O17P3 744.0833 67508 C00006 742.0709082 14.84386311 Nicotinate Nicotinic acid C6H5NO2 123.032 37821 C00253 122.0259198 14.28713464 O-Phosphoserine Phosphoserine C3H8NO6P 185.0089 37174 C01005 184.0034299 12.39345642 Pentanoate Valeric acid C5H10O2 102.0681 27 C00803 101.06225 15.07339055 Phenaceturate C05598 192.0664673 17.04654216 Phthalate Phthalic acid C8H6O4 166.0266 38024 C01606 165.0204059 11.22107407 Pimelate Pimelic acid C7H12O4 160.0736 1973 C02656 159.0670603 11.78089078 Proline betaine Proline betaine C7H13NO2 143.0946 38560 C10172 144.1016974 16.51927334 Propionate Propionic acid C3H6O2 74.0368 25 C00163 73.03149049 13.29949225 Ru5P C00199 229.0119685 13.23072262 S7P Sedoheptulose 7-phosphate C7H15O10P 290.0403 50236 C05382 289.0330251 14.56027953 Sebacate Sebacic acid C10H18O4 202.1205 1930 C08277 201.1143264 12.86792141 Succinate Succinic acid C4H6O4 118.0266 1966 C00042 117.0209658 10.14818667 Taurocholate Taurocholic acid C26H45NO7S 515.2917 36987 C05122 514.2856725 23.35428038 UDP UDP C9H14N2O12P2 404.0022 37189 C00015 402.9958618 12.7430185 UMP UMP C9H13N2O9P 324.0359 37182 C00105 323.0293251 14.31016999 Urate Uric acid C5H4N4O3 168.0283 37183 C00366 167.0232932 15.59530285 2,5-Dihydroxybenzoate Gentisic acid C7H6O4 154.0266 37104 C00628 153.0214093 14.72108276 2-Hydroxybutyrate 2-Hydroxybutyric acid C4H8O3 104.0473 1281 C05984 103.0411171 14.43055988 2-Hydroxyglutarate 2-Hydroxyglutaric acid C5H8O5 148.0372 37369 C02630 147.0310518 10.78880146 2-Isopropylmalate 2-Isopropylmalic acid C7H12O5 176.0685 2004 C02504 175.0622608 11.74313043 2-Oxoglutarate Oxoglutaric acid C5H6O5 146.0215 37135 C00026 145.0147602 10.06297298 3-(4-Hydroxyphenyl)propionate C01744 165.0570416 16.66050822 3-Methylbutanoate Isovaleric acid C5H10O2 102.0681 246 C08262 101.0622534 15.20819689 3PG 3-Phosphoglyceric acid C3H7O7P 185.9929 51044 C00197 184.9865865 10.30173029 3-Ureidopropionate Ureidopropionic acid C4H8N2O3 132.0535 37033 C02642 131.0470753 15.07533894 4-Acetylbutyrate C02129 129.0561873 15.34222733 5-Oxoproline Pyroglutamic acid C5H7NO3 129.0426 37171 C01879 128.0363403 14.75489031 METABOLITES_END #END