#METABOLOMICS WORKBENCH mdm_20250120_221042 DATATRACK_ID:5551 STUDY_ID:ST003683 ANALYSIS_ID:AN006045 PROJECT_ID:PR002283 VERSION 1 CREATED_ON January 24, 2025, 6:38 am #PROJECT PR:PROJECT_TITLE Ketogenic diet suppresses colorectal cancer through the gut microbiome long PR:PROJECT_TITLE chain fatty acid stearate PR:PROJECT_SUMMARY Our manuscript entitled “Ketogenic diet suppresses colorectal cancer through PR:PROJECT_SUMMARY the gut microbiome long chain fatty acid stearate” describes a reduced colonic PR:PROJECT_SUMMARY tumor burden upon ketogenic diet (KD) consumption in a CRC mouse model with a PR:PROJECT_SUMMARY humanized microbiome. Importantly, we demonstrate a causal relationship through PR:PROJECT_SUMMARY microbiome transplantation into germ-free mice, whereby alterations in the gut PR:PROJECT_SUMMARY microbiota were maintained in the absence of continued selective pressure from PR:PROJECT_SUMMARY the KD. Specifically, we identify a shift toward bacterial species that produce PR:PROJECT_SUMMARY stearic acid in ketogenic conditions, whereas consumers were depleted, resulting PR:PROJECT_SUMMARY in elevated levels of free stearate in the gut lumen. This microbial product PR:PROJECT_SUMMARY demonstrates tumor-suppressing properties by inducing apoptosis in cancer cells PR:PROJECT_SUMMARY and decreasing colonic Th17 immune cell populations. As part of this study, we PR:PROJECT_SUMMARY used different metabolomics workflows to study metabolites in mouse fecal and PR:PROJECT_SUMMARY plasma samples as well as the used rodent diet and human feces samples. PR:INSTITUTE University of Luxembourg PR:LAST_NAME Letellier PR:FIRST_NAME Elisabeth PR:ADDRESS 6, avenue du Swing, Belval, Esch, 4367, Luxembourg PR:EMAIL madita.brauer@uni.lu PR:PHONE (+352) 46 66 44 6954 #STUDY ST:STUDY_TITLE Ketogenic diet suppresses colorectal cancer through the gut microbiome long ST:STUDY_TITLE chain fatty acid stearate - untargeted LCMS data from mouse plasma samples ST:STUDY_SUMMARY Mouse plasma samples from the SD/KD-fed SPF mice were analyzed by a LC-MS. ST:STUDY_SUMMARY Metabolites were extracted from human plasma samples as described in the method ST:STUDY_SUMMARY file. Resulting samples were used for LC-MS untargeted metabolomics screen using ST:STUDY_SUMMARY a Vanquish UHPLC (ThermoFisher Scientific), coupled to a Q Exactive HF mass ST:STUDY_SUMMARY spectrometer (ThermoFisher Scientific). ST:INSTITUTE University of Luxembourg ST:LAST_NAME Letellier ST:FIRST_NAME Elisabeth ST:ADDRESS 6, avenue du Swing, Belval, Esch, 4367, Luxembourg ST:EMAIL madita.brauer@uni.lu ST:PHONE (+352) 46 66 44 6954 #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 KD_11 KD_11 Sample source:Blood plasma | Condition:KD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma11_HighFat_LowCarb_1.mzML SUBJECT_SAMPLE_FACTORS KD_12 KD_12 Sample source:Blood plasma | Condition:KD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma12_HighFat_LowCarb_1.mzML SUBJECT_SAMPLE_FACTORS KD_13 KD_13 Sample source:Blood plasma | Condition:KD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma13_HighFat_LowCarb_1.mzML SUBJECT_SAMPLE_FACTORS SD_16 SD_16 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma16_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS SD_17 SD_17 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma17_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS SD_18 SD_18 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma18_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS SD_19 SD_19 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma19_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS SD_20 SD_20 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma20_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS KD_21 KD_21 Sample source:Blood plasma | Condition:KD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma21_HighFat_LowCarb_1.mzML SUBJECT_SAMPLE_FACTORS KD_22 KD_22 Sample source:Blood plasma | Condition:KD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma22_HighFat_LowCarb_1.mzML SUBJECT_SAMPLE_FACTORS KD_23 KD_23 Sample source:Blood plasma | Condition:KD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma23_HighFat_LowCarb_1.mzML SUBJECT_SAMPLE_FACTORS KD_24 KD_24 Sample source:Blood plasma | Condition:KD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma24_HighFat_LowCarb_1.mzML SUBJECT_SAMPLE_FACTORS SD_1 SD_1 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma01_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS SD_2 SD_2 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma02_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS SD_3 SD_3 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma03_Std-Diet_1.mzML SUBJECT_SAMPLE_FACTORS SD_4 SD_4 Sample source:Blood plasma | Condition:SD RAW_FILE_NAME(raw_file_name)=MT001_LC-EMunt_Plasma04_Std-Diet_1.mzML #COLLECTION CO:COLLECTION_SUMMARY Plasma samples from SPF mice fed a ketogenic or standard diet were taken and CO:COLLECTION_SUMMARY stored in plasma collection tube at -80℃ until use for metabolite CO:COLLECTION_SUMMARY extraction. CO:SAMPLE_TYPE Blood (plasma) CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mice were subjected to AOM/DSS treatment and received either a ketogenic diet TR:TREATMENT_SUMMARY (KD) or a standard diet (SD) as described in Tsenkova et al. (2025). Briefly, TR:TREATMENT_SUMMARY mice were administered a single intraperitoneal injection of sterile-filtered TR:TREATMENT_SUMMARY AOM (10 mg/kg mouse body weight). SPF mice were administered a sterile-filtered TR:TREATMENT_SUMMARY antibiotic mix (vancomycin hydrochloride (Sigma-Aldrich, 500 mg/L), ampicillin TR:TREATMENT_SUMMARY (Sigma-Aldrich, 1 g/L), neomycin (Sigma-Aldrich, 1 g/L) and metronidazole TR:TREATMENT_SUMMARY (Sigma-Aldrich, 1 g/L)) via their drinking water for one week prior to AOM TR:TREATMENT_SUMMARY injection. Microbiomes were replaced with donor microbiomes via oral gavage. TR:TREATMENT_SUMMARY Mice were administered a total of three cycles of DSS, with a two-week-long TR:TREATMENT_SUMMARY recovery period between each cycle. DSS was refreshed mid-cycle. Half of the TR:TREATMENT_SUMMARY mice were randomly allocated to each dietary condition at the end of the last TR:TREATMENT_SUMMARY cycle of DSS. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma samples were thawed on ice and centrifuged at 15000g for three minutes at SP:SAMPLEPREP_SUMMARY 4°C. An ISM was prepared (1 mg/mL of 6-chloropurine riboside, SP:SAMPLEPREP_SUMMARY 2-chloroquinoline-3-carboxylic acid, 4-chloro-DL-phenylalanine, SP:SAMPLEPREP_SUMMARY Nε-trifluoroacetyl-L-lysine, sucralose, caffeine-trimethyl in MilliQ® water). SP:SAMPLEPREP_SUMMARY 20 μL of the ISM was added to 20 μL of plasma at 4°C and the samples were SP:SAMPLEPREP_SUMMARY vortexed thoroughly. Proteins were precipitated by the addition of 151 μL of SP:SAMPLEPREP_SUMMARY methanol to 38 μL of sample at 4°C and vortexed thoroughly. Samples were SP:SAMPLEPREP_SUMMARY incubated for 15 minutes at -20°C, then centrifuged for five minutes at 4°C in SP:SAMPLEPREP_SUMMARY a ThermoMixer. Phospholipids were removed by diluting samples in 300μL of SP:SAMPLEPREP_SUMMARY methanol, then transferring them to a Phree phospholipid removal plate and SP:SAMPLEPREP_SUMMARY vacuum for 2-7 inches Hg was applied until the filtrate collected in the deep SP:SAMPLEPREP_SUMMARY well plate. 350 μL were transferred into 1.5mL Eppendorf tubes and the solvents SP:SAMPLEPREP_SUMMARY were evaporated in a SpeedVac® at 4°C overnight. Then, the temperature of the SP:SAMPLEPREP_SUMMARY SpeedVac® was increased to room temperature for 25 minutes to avoid water SP:SAMPLEPREP_SUMMARY condensation on the surface of the tube. Samples were stored at -80°C until SP:SAMPLEPREP_SUMMARY LC-MS analysis was performed. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1 mm, 5 μm) CH:SOLVENT_A 100% Water; 0.01% formic acid CH:SOLVENT_B 90% Acetonitrile/10% Water; 0.1% formic acid; 20 mM ammonium acetate CH:FLOW_GRADIENT 90 % B for 1.5 min, followed by a decrease to 20% B within 15 min, then 20% B CH:FLOW_GRADIENT for 2 min, increase to 90% B within 2 min, then 90% B for 13 min CH:FLOW_RATE 200 µL/mL CH:COLUMN_TEMPERATURE 50°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Resolution - 120,000, m/z range - 60-900, AGC target - 1e6, maximum injection MS:MS_COMMENTS time – 70 ms. ddMS2 was applied using the following settings: Resolution - MS:MS_COMMENTS 30,000, AGC target - 5e5, maximum injection time – 70, topN - 5, Normalized MS:MS_COMMENTS collision energy – 20. Samples were acquired in positive and negative MS:MS_COMMENTS ionization mode simultaneously (polarity switching). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS area MS_METABOLITE_DATA_START Samples SD_1 SD_2 SD_3 SD_4 KD_11 KD_12 KD_13 SD_16 SD_17 SD_18 SD_19 SD_20 KD_21 KD_22 KD_23 KD_24 Factors Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:KD Sample source:Blood plasma | Condition:KD Sample source:Blood plasma | Condition:KD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:SD Sample source:Blood plasma | Condition:KD Sample source:Blood plasma | Condition:KD Sample source:Blood plasma | Condition:KD Sample source:Blood plasma | Condition:KD 2-Hydroxybutyric acid 119921629 111321348 134888672 107454910 254686564 250894670 214741003 85947376 85432893 70166964 67563578 75488636 119978728 131809150 101128333 100525691 2-Hydroxyglutaric acid 37571324 29280401 34034814 29905584 22750139 30493163 21011478 29233121 17881564 21889609 24920511 29544416 15486496 20491456 16480671 21854114 3-(4-Hydroxyphenyl)propionic acid 5105543 5858624 6517016 6183801 5121079 5397627 6101729 8962026 6351606 7544784 9561951 7918218 5069001 6057993 5712840 5847349 3-Aminobutanoic acid 2879307 2549618 27494012 2811632 4492024 2961203 4035489 14965286 2508216 14982724 2279439 2500574 3706615 4563208 2382259 4885473 3-Hydroxyanthranilic acid 18040724 32829130 20748018 5454904 20798677 5665581 3946265 4923148 16148885 25388240 8881604 4002156 990454 8686822 2988149 3123540 3-Methoxytyramine 2567142 3281862 3786154 3431358 3354682 2923200 2792634 2683063 2969596 2810952 3042214 2603146 1450885 2737149 3096388 2208888 Acetylcarnitine 1910940529 1065767867 766186065 710874611 956191108 872529171 764760310 1398440639 985311045 803882460 577413472 1103090469 991844751 492596207 576682105 333974677 Aconitic Acid 17750595 17161408 22937786 21796435 21629400 20073057 17852815 26925657 17167981 20889811 21782163 23071986 18535578 22012579 15725101 17471914 Adenine 4935037 4591962 4348285 4034026 3025788 4718219 3203535 2573180 2396163 2489068 2755255 2722232 3177931 2134821 2400669 2529826 Alanine 1419667176 952582650 1394804333 1188242842 1359970762 1252692254 1361860724 1354189654 1315761954 1196543740 1253088036 1635659221 994791928 887845576 814896476 1256023101 Phenylalanine 403778656 304866559 315030671 184031101 358481399 413350156 409190264 381077857 379058992 460018490 391344504 431570464 427136661 326887154 388702569 387326696 alpha-Ketoglutaric acid 17060271 19093507 14236751 17757111 13918978 14979115 14722149 12829601 22821931 16236091 18901621 15393880 17842288 18548606 25340819 22212592 Anthranilic acid 35712 48079 29537 31831 38861 26373 37378 93037 99829 66797 76035 69124 103912 154154 230414 53931 Arginine 203320420 190639592 217045241 206164149 163826630 84215888 186873823 219890689 77556243 160155135 206861444 204904032 5269845 58110655 233987918 180619575 Asparagine 31085742 25481927 37302155 22483503 31125125 36407432 36061257 35396736 28099470 28730230 24327956 36815979 41694870 26621829 32601874 53953492 Aspartic acid 67690817 54794994 111487084 80789386 51620017 40634643 46654726 56756396 49761737 87511462 42089267 44388113 85254873 45868962 37303488 48467050 N-Acetylaspartic acid 22421440 17997558 22947320 25986682 27595362 27162238 26176813 19381477 15073579 19070110 20991900 19891127 22089767 19508026 14098691 15757579 Betaine 291355054 315678504 380818019 240518134 414004029 352471538 399269728 355422000 367633243 364748640 375817407 373607473 450659677 315650823 432070499 557137820 Carnitine 3547143269 2734071036 2399506505 2503392934 2063072971 1976487405 2080243345 2861202208 2587701051 2630989244 2150926353 2553163523 1399046275 1329872280 1090793640 1268245363 Myristoylcarnitine 112358 394891 142189 429505 1346150 1563264 585042 344788 319581 787796 298775 16170 622423 786667 880847 517575 Choline 3054459008 2669249124 2921527908 3048474649 2855067530 2963331399 2529028994 2478828443 2263097120 2440442073 2264208820 2518280064 2996069544 2502452763 2519047347 2353054423 Citric acid 186110535 366066495 415042156 531738892 603989409 514725196 305811004 549837899 227986476 351108221 446554001 480889429 336269875 598355565 125475270 241429150 Isocitric acid 187891970 367539769 416783794 533707145 606035715 517040543 308098780 552004870 231011349 353100156 448802971 482873973 339276858 601129517 128707518 243994360 Citrulline 227939116 207114179 294671286 311453938 308729161 300396931 321854644 265413113 240772745 332460433 273079671 267913316 327378510 324320666 256920819 302695237 Creatine 4493449082 3713309996 4103891286 3666422690 4103100499 3686521961 4072421816 3331405919 4198943317 3492024075 3095245836 3661229426 4132628810 3244913421 3958240238 2643905141 Creatinine 1051371986 866930531 888064151 834146293 790920867 885009231 983534546 898013444 1020346291 1034296945 1010257355 1078458016 704694524 796602856 622708917 663475045 Cystine 4205822 1731004 3542856 3609661 7102663 7011726 5597232 3665506 5136274 3989561 3658237 4053998 4916353 6998646 8644764 7578598 Cytosine 10982981 13727861 7621735 7972894 17742067 18601025 25112564 13358023 14251445 17411699 15250607 12159458 15934897 15590291 14514402 15074631 Dopamine 4217340 4965112 4438109 3990309 3408753 2764027 1560234 4385415 5076525 3787544 5445762 5351702 2089259 3118682 2546851 2395250 D-PANTOTHENIC ACID 4043156 2061597 2599860 1767912 2076757 4163520 1888256 9027246 5171688 5398498 5260220 8495116 5395750 5385305 3016561 3505061 Fructose 186021072 237987563 312018501 313290265 447308260 522594056 452044078 212090475 451012396 438513087 396321701 330384560 659541891 530953912 545071632 493271769 Fructose 6-phosphate 1253890 1095282 790425 1645696 1991704 2547933 880061 1085816 1644144 927814 639628 541340 9580074 4060788 1149738 803010 Fumaric acid 36405208 31095498 55522141 36815920 43943973 39324240 35408067 60749854 15594802 33984499 27987448 48340339 25182362 24958236 10977929 16597973 Galactose 185007959 224314693 299168183 300714722 440397024 511627559 442216134 201034448 440014038 427055342 386814059 329104257 650020749 521170550 538961838 483070847 gamma-Aminobutyric acid 298426313 229606553 535556284 249385022 229338171 211634604 253917366 285747870 309234824 282744818 211263116 255120100 216830022 292894707 137722205 182955276 Glucose 185007959 224314693 299168183 300714722 440397024 511627559 442216134 201034448 440014038 427055342 386814059 329104257 650020749 521170550 538961838 483070847 Glucose 1-phosphate 2214553 13733765 2513036 1505318 15223611 5891972 3046790 829395 1373531 482142 426165 263027 9514019 4873433 921703 643470 Glucose-6-phosphate 2214553 13733765 2513036 1505318 15223611 5891972 3046790 829395 1373531 482142 426165 263027 9514019 4873433 921703 643470 Glutamic acid 69505078 78983292 85521021 83817669 78996128 73064620 47018921 49913767 62316278 57836254 38330733 43348752 102788467 70454438 46377511 43747359 Glutamine 2258445899 1736588041 2076056410 1902113363 1775599090 1977784563 2220298275 2171395367 2302557813 2193535143 2056238407 2248868288 2078746926 1783506879 1949081183 1851928935 Glutathione, oxidized (GSSG) 321193 366601 402388 790873 663744 895870 98518 481320 224877 99691 227015 429450 2116040 1986540 7845 199768 Glycine 40804389 29992991 55127758 46354696 29256514 25928362 27686813 28095542 27340121 26846001 29561346 38306568 28768733 23387476 20705728 22294490 Isobutyrylglycine 20079295 11154138 41578080 13154800 16061403 10390127 12817687 10088594 4254672 6025802 5611932 9290248 5523382 4756820 5871906 4594263 HIAA 649388 959110 903145 1181806 537213 470992 574109 639685 1164604 1078276 1231512 735901 705276 396562 617715 599438 Histidine 623118845 434267224 528310264 316305918 770014620 706721231 806779981 762944308 934998026 914493299 916748199 975985968 1059284367 663416897 853334435 986215265 S-Adenosyl-L-homocysteine, SAH 181000 344627 472030 286266 140885 306252 46186 245367 1828797 586589 114344 325092 703142 944730 226173 144649 Hydroxyproline 31612382 35595724 58057145 57132769 27289792 29012089 31493378 25127918 27583293 27543236 53992912 45946540 10444754 14033909 8724673 10516639 3-Methylindole 2356230 3211467 3408370 1332386 1671422 2638302 4272079 10027890 9491762 10938190 3943057 12099552 2851530 2110303 3020866 8924938 Indole 1442599 3845804 3522636 3050389 916197 1730946 1215707 5096624 5534166 5960468 4641952 5242939 2130737 1517261 2087011 3187953 Indole-3-acetaldehyde 18158340 18621376 4439695 2540378 7893210 61779511 25955592 15699390 35582488 15802247 19530886 23275492 46499822 34924226 34717992 11619858 Indole-3-acrylic acid 66780071 88003871 77964075 73302735 51215830 70284257 63157420 99757820 125681357 122255339 101895077 113396705 82210020 79347386 83521494 96401623 Indole-3-carboxaldehyde 9944302 15651874 9034672 11548111 8638835 15461598 10244533 13608255 21110424 29555174 19398526 14214279 30679974 22337304 35917274 20224640 Indole-3-carboxylic acid 113318 245424 81198 110806 166016 92015 126380 22196 71134 94068 51839 67064 96848 188053 107888 33836 Indole-3-glyoxylic acid 57380694 71707213 82480047 39353686 34442944 72883780 43306094 72212952 71015826 72948595 82298878 74596305 70542487 68790778 77036824 75307920 Indole-3-lactic acid 1722745 2373666 2382944 2399546 2613393 3086260 2718705 4046711 4270433 5626849 4126412 3747074 4493392 3707506 4165914 3732259 Indole-3-propionic acid 2128577 12849062 45458340 29899432 2175214 2562247 2524823 64170852 15173497 23270657 46828998 26355220 2443016 2960784 838360 3448376 Isoleucine 833082975 775790441 919657450 583444353 1062676444 957285018 983690913 1136085883 1206704749 1079954155 1004851422 1122372877 1630945814 948458906 1356810653 1264545324 Kynurenic acid 33001216 39710273 44925713 44311966 39163788 41071134 25828520 40090539 39616404 40734758 44242692 41248939 37997306 38658682 42179455 41938596 Kynurenine 3162685 4515384 4267947 6072981 2405631 2711687 3087053 3218524 5341243 4598320 6128335 3571044 3478380 2363565 3149951 2873340 Lactic Acid 4481970192 2379354006 2321944458 1786355998 2345034498 3044060168 2027660384 3691689830 2533765873 2018259119 1945087810 3007151868 1782622809 1738174090 1016083940 1364308202 Leucine 833082975 775790441 919657450 583444353 1062676444 957285018 983690913 1136085883 1206704749 1079954155 1004851422 1122372877 1630945814 948458906 1356810653 1264545324 Lysine 188334951 116714049 278537639 116691130 233319092 229166769 280293967 221221286 242234454 201065760 188696339 262940217 186877783 161592627 208633660 247866808 Malic Acid 384564271 323363410 604415858 394700388 471731209 414718884 369492464 657640688 143192207 364449803 281962928 509130079 250810595 248806920 83983503 149899262 Mannose 185007959 224314693 299168183 300714722 440397024 511627559 442216134 201034448 440014038 427055342 386814059 329104257 650020749 521170550 538961838 483070847 Mannose 1-phosphate 2214553 13733765 2513036 1505318 15223611 5891972 3046790 829395 1373531 482142 426165 263027 9514019 4873433 921703 643470 Methylmalonic acid 80936153 110051679 99840019 114653629 122064153 104266003 73133771 100835705 51282866 81291331 86882764 108924886 43545022 96117591 39324907 100851590 Niacin 309994 497054 358428 384086 433931 582005 402640 252132 287521 379865 401350 392464 413695 580066 585327 693935 Nicotinamide 38552477 24763034 31808663 38747954 42011215 63234116 36698674 39691958 57411780 49093046 57035803 44533736 138785101 79435745 87723004 99673428 Dihydronicotinamide riboside 48705 37648 117000 99927 154886 316360 53495 222168 95199 337504 172474 187250 237480 128465 201579 225518 Nicotinamide riboside, NR 4851071 10897134 17695516 12991331 7523240 7976142 7262790 13626772 16766455 18705973 18485653 18209242 19615798 12718322 16209242 22274791 Ornithine 174703545 151648500 280051972 189209522 172625557 253864563 201583968 209039066 291142841 264119353 206670764 258620341 326214260 302539115 195758634 220878491 Proline 802207029 557395177 962394407 700372567 836137906 750934615 903119304 658589703 644754944 611284009 642592196 995278189 640697206 482620656 611678960 1094901218 Putrescine 1804865249 1795613319 1608429354 1534475339 1343303196 1355822835 1310225047 1293809723 1351257283 1337079186 1356438057 1335270678 1307292822 1302630513 1382594419 1380811724 Quinaldic acid 52669 87720 63853 69282 134212 56682 53568 83282 86218 172110 71112 111348 36140 91634 75852 78136 Quinolinic acid 504746 590240 228648 102537 135319 341939 370428 94257 433123 333069 108957 80182 556989 433810 459964 566577 Sarcosine 2729254 3418264 12542990 5009893 5704281 5002644 5837031 6616503 4734428 5861663 4488693 5891255 4699819 4632698 2862543 4847395 Serine 36706253 34297908 37911679 24044610 46715368 47306160 51423344 40660782 47254632 45404308 42933946 53931227 54577027 45330338 42588061 60258265 Serotonin 4650020 5072495 932305 202753 1625261 16427276 6701203 3973388 10153656 3717038 5712690 6212787 13510955 8458052 8790691 2578569 Succinic acid 187897426 289197402 229058455 277032354 307079894 250558064 167842349 239850373 102517767 189905920 205508410 256627480 83911468 228972855 74005980 237846901 Taurine 483734314 349776284 297521071 225955164 492467239 623159035 463069141 358214468 299403800 398287197 247869188 303816031 702289283 400203697 371939311 340233044 Threonine 251179446 195866141 328582235 279943406 342976848 315975415 382437838 253294171 269559926 247237115 271696237 336393081 285442384 249514863 232232388 414970898 Thymine 37328318 21286613 44874114 38935700 36836424 32505205 44786136 49161249 33253980 57403364 38079374 58722126 28698996 36643850 33045126 50761222 Tryptophan 77508487 103423214 90567142 85916023 59004461 80134722 72600497 114597221 144075518 138528786 114144357 127519123 93253005 89769217 94846996 106086172 Tyrosine 153898041 206992437 289829219 227503215 315649415 377449136 350638802 181695321 307360510 330748984 278904268 294585868 435758344 358533604 398737787 332844520 Uracil 10767030 3383591 9954605 5327750 10075709 6941816 9310950 6763179 5724290 5324425 2640747 4348904 13670141 5326290 4813832 3807267 Uridine 9932380 8679118 10361412 11341718 10040312 9176730 10266194 8964108 9673066 10049981 7905232 9458042 10902311 9241744 8409868 6890268 Valine 6079955596 4007097731 8191115713 6119569891 3991574241 3624510920 4288388680 5793752750 5579522514 4661119896 4108710213 5264897826 4407112495 3910261079 3247378162 3313926106 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 2-Hydroxybutyric acid 2-Hydroxyglutaric acid 3-(4-Hydroxyphenyl)propionic acid 3-Aminobutanoic acid 3-Hydroxyanthranilic acid 3-Methoxytyramine Acetylcarnitine Aconitic Acid Adenine Alanine Phenylalanine alpha-Ketoglutaric acid Anthranilic acid Arginine Asparagine Aspartic acid N-Acetylaspartic acid Betaine Carnitine Myristoylcarnitine Choline Citric acid Isocitric acid Citrulline Creatine Creatinine Cystine Cytosine Dopamine D-PANTOTHENIC ACID Fructose Fructose 6-phosphate Fumaric acid Galactose gamma-Aminobutyric acid Glucose Glucose 1-phosphate Glucose-6-phosphate Glutamic acid Glutamine Glutathione, oxidized (GSSG) Glycine Isobutyrylglycine HIAA Histidine S-Adenosyl-L-homocysteine, SAH Hydroxyproline 3-Methylindole Indole Indole-3-acetaldehyde Indole-3-acrylic acid Indole-3-carboxaldehyde Indole-3-carboxylic acid Indole-3-glyoxylic acid Indole-3-lactic acid Indole-3-propionic acid Isoleucine Kynurenic acid Kynurenine Lactic Acid Leucine Lysine Malic Acid Mannose Mannose 1-phosphate Methylmalonic acid Niacin Nicotinamide Dihydronicotinamide riboside Nicotinamide riboside, NR Ornithine Proline Putrescine Quinaldic acid Quinolinic acid Sarcosine Serine Serotonin Succinic acid Taurine Threonine Thymine Tryptophan Tyrosine Uracil Uridine Valine METABOLITES_END #END