#METABOLOMICS WORKBENCH guying_20241010_012714 DATATRACK_ID:5278 STUDY_ID:ST003532 ANALYSIS_ID:AN005802 PROJECT_ID:PR002173 VERSION 1 CREATED_ON October 24, 2024, 5:17 pm #PROJECT PR:PROJECT_TITLE Micropeptide hSPAR, a glutamine regulator, suppresses tumor growth via PR:PROJECT_TITLE TRIM21-P27KIP1-mTOR pathway PR:PROJECT_SUMMARY The mammalian target of rapamycin (mTOR) plays pivotal roles in cancer growth PR:PROJECT_SUMMARY control upon amino acid response. Recently, cyclin-dependent kinase (CDK) PR:PROJECT_SUMMARY inhibitor cyclin-dependent kinase inhibitor 1B (CDKN1B or P27KIP1) 1 has been PR:PROJECT_SUMMARY reported as a non-canonical inhibitor to mTOR signaling in mouse embryo PR:PROJECT_SUMMARY fibroblasts (MEFs). However, the mechanisms underlying P27KIP1-mTOR axis are PR:PROJECT_SUMMARY yet-to-be uncovered. Here, we find that micropeptide human small regulatory PR:PROJECT_SUMMARY polypeptide of amino acid response (hSPAR）, through its C-terminus (hSPAR-C), PR:PROJECT_SUMMARY inhibits E3 ligase tripartite motif containing 21 (TRIM21)-mediated P27KIP1 PR:PROJECT_SUMMARY degradation and causes P27KIP1’s cytoplasmic accumulation in breast cancer PR:PROJECT_SUMMARY cells. Interestingly, hSPAR/hSPAR-C also serves as an inhibitor to glutamine PR:PROJECT_SUMMARY transporter SLC38A2 and remarkably decreases the cellular glutamine level PR:PROJECT_SUMMARY specifically in cancer cells. The resulted glutamine deprivation sequentially PR:PROJECT_SUMMARY triggers translocation of cytoplasmic P27KIP1 to lysosomes, where P27KIP1 PR:PROJECT_SUMMARY disrupts Ragulator complex and suppresses mTOR complex 1 (mTORC1) assembly. PR:PROJECT_SUMMARY Administration of hSPAR or hSPAR-C dramatically impedes breast cancer cell PR:PROJECT_SUMMARY proliferation and xenografic tumor growth. Collectively, we define hSPAR as an PR:PROJECT_SUMMARY intrinsic molecule to control cellular glutamine level and a PR:PROJECT_SUMMARY previously-unidentified tumor suppressor by promoting accumulation and PR:PROJECT_SUMMARY lysosomal-localization of P27KIP1 to inhibit mTORC1 assembly. PR:INSTITUTE University Of Science And Technology Of China PR:LAST_NAME Wang PR:FIRST_NAME Wei PR:ADDRESS Division of Life Sciences and Medicine, 443 Huangshan Road, Hefei city, Anhui PR:ADDRESS Province, 230022, China PR:EMAIL WW571@mail.ustc.edu.cn PR:PHONE 18604523231 #STUDY ST:STUDY_TITLE Micropeptide hSPAR, a glutamine regulator, suppresses tumor growth via ST:STUDY_TITLE TRIM21-P27KIP1-mTOR pathway - HEK293T human embryonic kidney cells ST:STUDY_SUMMARY The microprotein hSPAR can specifically regulate the mTOR signaling activity and ST:STUDY_SUMMARY cell proliferation in breast cancer cells. However, such regulatory effects of ST:STUDY_SUMMARY hSPAR are not applicable in HEK293T cells. Metabolic data of amino acids ST:STUDY_SUMMARY indicate that overexpressing hSPAR does not affect the content of amino acids in ST:STUDY_SUMMARY HEK293T cells, including glutamine. The metabolic variations in amino acids ST:STUDY_SUMMARY triggered by hSPAR in different cell types may be the underlying molecular ST:STUDY_SUMMARY mechanism for the distinct regulatory effects of hSPAR. ST:INSTITUTE University Of Science And Technology Of China ST:LAST_NAME Wang ST:FIRST_NAME Wei ST:ADDRESS 443 Huangshan Road, Hefei city, Anhui Province, 230022, China ST:EMAIL WW571@mail.ustc.edu.cn ST:PHONE 18604523231 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #FACTORS #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 - Ctrl_1 Sample source:HEK293T embryonic kidney cells | Transfection:Ctrl RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292086a SUBJECT_SAMPLE_FACTORS - Ctrl_2 Sample source:HEK293T embryonic kidney cells | Transfection:Ctrl RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292087a SUBJECT_SAMPLE_FACTORS - Ctrl_3 Sample source:HEK293T embryonic kidney cells | Transfection:Ctrl RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292088a SUBJECT_SAMPLE_FACTORS - ATG_1 Sample source:HEK293T embryonic kidney cells | Transfection:ATG RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292089a SUBJECT_SAMPLE_FACTORS - ATG_2 Sample source:HEK293T embryonic kidney cells | Transfection:ATG RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292090a SUBJECT_SAMPLE_FACTORS - ATG_3 Sample source:HEK293T embryonic kidney cells | Transfection:ATG RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292091a SUBJECT_SAMPLE_FACTORS - hSPAR_1 Sample source:HEK293T embryonic kidney cells | Transfection:hSPAR RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292092a SUBJECT_SAMPLE_FACTORS - hSPAR_2 Sample source:HEK293T embryonic kidney cells | Transfection:hSPAR RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292093a SUBJECT_SAMPLE_FACTORS - hSPAR_3 Sample source:HEK293T embryonic kidney cells | Transfection:hSPAR RAW_FILE_NAME(Raw_file_name)=MWY-23-3856-a_9_WH6500-16_Amide-AA-02_V1.0_LA_20231212-T23292094a #COLLECTION CO:COLLECTION_SUMMARY The HEK293T human embryonic kidney cells were cultured in Dulbecco’s modified CO:COLLECTION_SUMMARY Eagle’s medium (DMEM) , containing 10% fetal bovine serum and 1% CO:COLLECTION_SUMMARY penicillin-streptomycin under humidified atmosphere of 5% CO2 at 37°C.Ce11s CO:COLLECTION_SUMMARY were counted, washed with cold PBS and then flash-frozen in liquid N2. CO:SAMPLE_TYPE Epithelial cells #TREATMENT TR:TREATMENT_SUMMARY HEK293T human embryonic kidney cells were transfected with empty vector,ΔATG1+2 TR:TREATMENT_SUMMARY or Flag-hSPAR for 48 hours #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The sample was thawed on ice,100 µL of ultrapure water extract (containing SP:SAMPLEPREP_SUMMARY protease inhibitors, PMSF and EDTA) was added to resuspend the cell pellet. SP:SAMPLEPREP_SUMMARY Divide 50 uL cell suspension and add 200 µL of methanol (precooled at SP:SAMPLEPREP_SUMMARY -20°C)and vortexed for 2 min under the condition of 2500 rpm, The sample was SP:SAMPLEPREP_SUMMARY frozen in liquid nitrogen for 5 min, removed on ice for 5 min, after that, the SP:SAMPLEPREP_SUMMARY sample was vortexed for 2 min.The previous step was repeated for 3 times. The SP:SAMPLEPREP_SUMMARY sample was centrifuged at 12000 rpm for 10 min at 4℃. Take 200 ul of SP:SAMPLEPREP_SUMMARY supernatant into a new centrifuge tube and place the supernatant in -20°C SP:SAMPLEPREP_SUMMARY refrigerator for 30 min, Then the supernatant was centrifuged at 12000 rpm for SP:SAMPLEPREP_SUMMARY 10 min at 4℃.After centrifugation, transfer 180 ul of supernatant through SP:SAMPLEPREP_SUMMARY Protein Precipitation Plate for further LC-MS analysis. The left 50 ul cel SP:SAMPLEPREP_SUMMARY suspension was frozen and thawed for 3 times, centrifuged at 12,000 rpm for 10 SP:SAMPLEPREP_SUMMARY min, and the supernatant was taken to determine the protein concentration by BCA SP:SAMPLEPREP_SUMMARY Protein Assay kit. SP:SAMPLEPREP_PROTOCOL_FILENAME USTC_Protocol.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME SCIEX ExionLC AD CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 2 mM ammonium acetate; 0.04% formic acid CH:SOLVENT_B 100% acetonitrile; 2 mM ammonium acetate; 0.04% formic acid CH:FLOW_GRADIENT The gradient was started at 90% B at 0-1.2 min, decreased to 60% B at 9 min, 40% CH:FLOW_GRADIENT B at 10-11 min, finaly ramped back to 90% B at 11.01-15 min CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 40°C CH:METHODS_FILENAME USTC_Protocol.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE USTC_Protocol.pdf #MS MS:INSTRUMENT_NAME AB SCIEX QTRAP 5500 MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng/mg of cells MS_METABOLITE_DATA_START Samples Ctrl_1 Ctrl_2 Ctrl_3 ATG_1 ATG_2 ATG_3 hSPAR_1 hSPAR_2 hSPAR_3 Factors Sample source:HEK293T embryonic kidney cells | Transfection:Ctrl Sample source:HEK293T embryonic kidney cells | Transfection:Ctrl Sample source:HEK293T embryonic kidney cells | Transfection:Ctrl Sample source:HEK293T embryonic kidney cells | Transfection:ATG Sample source:HEK293T embryonic kidney cells | Transfection:ATG Sample source:HEK293T embryonic kidney cells | Transfection:ATG Sample source:HEK293T embryonic kidney cells | Transfection:hSPAR Sample source:HEK293T embryonic kidney cells | Transfection:hSPAR Sample source:HEK293T embryonic kidney cells | Transfection:hSPAR 1,3-Dimethyluric-Acid NA NA NA NA NA NA NA NA NA 2-Aminoethanesulfonic-Acid 5060.96275 4989.290508 5209.362939 4262.167073 4646.901454 4990.115532 2544.467507 2785.710465 3194.368548 3,7-Dimethyluric-Acid NA NA NA NA NA NA NA NA NA 5-Hydroxy-tryptophan NA NA NA NA NA NA NA NA NA L-Cystine 51.96319336 64.58142303 43.73791551 45.85123475 55.78286622 32.82153013 34.32512726 44.4688741 34.89655978 N-Isovaleroylglycine 0.955616148 1.127814281 1.058702557 0.969005306 0.950766658 0.901099755 0.970796043 0.704663782 0.803509266 N-Propionylglycine NA NA NA NA NA NA NA NA NA Succinic-Acid 12542.21626 10835.79118 12392.48168 9674.887594 13145.89773 14443.27573 10177.6184 12189.3175 11571.09733 (5-L-Glutamyl)-L-Alanine NA NA NA NA NA NA NA NA NA (S)-β-Aminoisobutyric-Acid NA NA NA NA NA NA NA NA 35.78018996 1,3,7-Trimethyluric-Acid NA NA NA NA NA NA NA NA NA 1-Methylhistidine 248.3690023 238.9496694 262.0056479 221.6228886 231.5187379 255.5518762 224.0147084 266.0003163 300.2982326 2-Aminobutyric-acid NA 66.42934218 63.80465818 NA 73.07669366 71.00792424 NA 59.25898236 80.8863851 3-Aminoisobutanoic-Acid 193.1015786 NA NA NA NA NA NA NA NA 3-Chloro-L-Tyrosine NA NA NA NA NA NA NA NA NA 3-Hydroxyhippuric-Acid NA NA NA NA NA NA NA NA NA 3-Iodo-L-Tyrosine NA NA NA NA NA NA NA NA NA 3-N-Methyl-L-Histidine 41.81240407 43.09431343 50.23482476 42.16422774 40.76504676 52.89794877 41.91218756 47.42364528 63.0888824 4-Acetamidobutyric-Acid 5.582869533 4.937267914 4.309913212 4.051527482 3.569309715 4.151908481 3.42803823 3.106611649 4.484736959 5-Aminovaleric-Acid 288.337493 233.9954406 253.9618644 230.428581 229.5519909 243.1182683 142.9070852 139.8359812 176.4242997 5-Hydroxylysine 110.2855182 93.53352414 92.66089799 99.0543186 97.31183366 106.085253 107.5334053 101.4152085 119.7677207 5-Hydroxy-Tryptamine 1412.921944 1081.117049 1106.725563 1166.141798 1191.94403 1220.880881 1262.146992 1225.096258 1590.021126 6-Aminocaproic-Acid NA NA NA NA NA NA NA NA NA Ala 18296.55581 15983.11001 16610.6065 14760.47149 15585.46681 16413.90358 12752.42277 13005.29956 15216.04864 Anserine 186.1023897 135.2336685 132.7226613 140.5829091 148.604797 148.2551068 159.5414888 155.6851322 186.4922797 Arg 1150.851064 785.4180703 863.570041 734.7717482 732.0513428 686.2928994 697.3157279 672.3454057 726.5788434 argininosuccinic-acid 1598.453235 1343.135844 1650.47022 1757.269351 1823.049071 1859.044838 1440.03829 1285.271376 1614.926747 Asn 1213.144069 1110.620836 1148.849453 1016.65501 1048.486893 1179.595424 1167.843435 1241.762685 1321.908524 Asp 9642.640544 7208.206894 7543.50113 8251.569608 6459.81074 6766.375119 8537.261636 7829.597573 8547.6736 Asp-Phe 12.67569726 7.201732566 11.79953885 9.558764833 7.390955082 6.892732092 9.691769104 10.29550415 11.64238875 Beta-Alanine 2074.279029 2051.73282 2340.233168 1608.292939 1869.232506 1987.866691 996.6091806 1101.604244 1275.751507 Creatine 34693.71685 29379.26999 29909.36036 28796.11141 28924.32651 30308.73084 25299.6642 24247.01163 28354.87694 Creatine-Phosphate NA NA NA NA NA NA NA NA NA Cys 222.063081 269.4432989 229.5413872 277.5061771 263.0007387 186.1111662 228.7391853 292.1427976 319.3237037 D-Alanyl-D-Alanine NA NA NA NA 4.890497122 4.777339779 NA 6.170770491 NA D-Homocysteine NA NA NA NA NA NA NA NA NA Ethanolamine 142.8774568 117.4867144 103.9839375 131.9240106 122.2022215 106.030648 162.3782535 129.3889264 182.1956272 Gln 140747.4886 147068.9227 161180.1861 124015.6083 143263.975 151752.378 128831.5682 154209.9981 178201.9477 Glu 604808.7602 497474.6067 496565.7143 504582.3149 492638.5238 516170.2791 550598.2101 514296.4358 600917.9877 Glutathione-Oxidized 2804.881138 2350.728235 3266.394468 3292.136154 3419.034187 4927.319791 3331.048881 2721.213463 3169.376363 Gly 9745.292319 9053.071252 9227.990366 8228.724192 8566.989534 9016.917341 7389.26352 7970.434057 9537.653504 Glycyl-L-Proline 7.5360891 7.443471212 6.400704684 6.659535799 6.152305827 7.363559814 8.007980187 7.074535965 8.195792041 glycylphenylalanine NA NA NA NA NA NA NA NA NA Guanidinoethyl-Sulfonate NA NA NA NA NA NA NA NA NA His 1848.040806 1819.495934 2121.700045 1825.674358 1934.511449 2329.454092 2083.94998 2406.984027 2857.876784 Homo-Arg 118.9688026 117.4657413 143.9337807 118.5234732 118.7609159 145.941284 126.1293665 138.8484178 173.7587551 Homoserine NA NA NA NA NA NA NA NA NA Ile 1209.853372 1407.605562 1593.908651 1105.052185 1505.268909 1768.145386 1747.72826 2032.118816 2713.828556 Kynurenic-Acid NA NA NA NA NA NA NA NA NA kynurenine 5.50699819 5.638592669 5.452788935 4.722380675 5.392148064 6.195268134 5.864762281 5.978278435 6.072383766 L-Carnosine 460.0068634 353.0455685 345.6481257 355.4780659 357.8541385 390.8696823 474.0777658 461.3536152 482.6873916 L-Citrulline 55805.50321 52616.22634 49063.86178 47355.14358 43683.60905 46750.49828 42899.74929 44534.71166 47617.3471 L-Cystathionine 29865.04024 28461.05524 34410.92258 27377.70276 26749.46553 31363.83199 20114.33607 23325.49279 22241.06624 Leu 1818.003369 1913.706527 2092.279075 1589.409016 1926.022327 2286.214082 2266.808078 2538.829957 3374.761177 L-Homocitrulline 10.17791227 8.911091972 8.690028243 9.088586742 9.422925871 9.184865968 9.497691946 8.44247696 9.470442952 L-Homocystine 134.893305 118.7783885 113.0214773 131.6970147 124.5713489 140.4971152 122.2921307 129.2165687 144.6547928 L-Ornithine 6994.527984 5828.263127 5659.421231 5695.119019 5588.923111 6680.844308 8714.70986 8077.83417 10413.49295 L-Pipecolic-Acid 3.698743371 3.439026317 3.191039666 3.340194158 2.964083453 3.477286761 3.291544224 3.604006154 3.927346925 L-Theanine NA NA NA NA NA NA NA NA NA L-tyrosine-methyl-ester 51.61587321 41.03301502 43.48362395 42.80448266 44.30408764 47.09553039 47.82497683 46.37329806 53.71749309 Lys 3692.920072 3188.839129 3152.763026 2955.676653 2955.99069 3405.402095 3727.348093 3632.851495 4217.805335 Met 211.4003245 224.8534157 213.1772845 172.2272119 213.4999234 227.1848376 262.8120888 268.38434 314.6331862 Methionine-Sulfoxide 22.28251076 18.58474125 19.30480065 17.43095472 22.63424805 21.45664914 19.46236154 20.44970598 25.54668773 N,N-Dimethylglycine 12.41126225 12.92973479 10.08702298 10.53572229 10.66167547 12.43993593 11.68696762 10.67909077 12.9955035 N6-Acetyl-L-Lysine 14.28589256 11.66833506 12.02547735 12.67939997 11.33578805 12.7176559 18.41769255 15.947338 18.00204043 N8-Acetylspermidine NA NA NA NA NA NA NA NA NA N-Acetylaspartate 51375.52879 45210.55244 42342.69283 37770.51968 39389.27711 40233.36688 30073.97323 28734.88706 31199.54657 N-Acetyl-L-Tyrosine NA 2.853842802 2.569865023 NA 3.043310245 NA NA 2.978254281 NA N-Acetylneuraminic-Acid 1341.576714 1172.30021 1330.602866 1478.307387 1356.729335 1241.584849 1358.824548 1219.13361 1426.601171 N'-Formylkynurenine NA NA NA NA NA NA NA NA NA N-Glycyl-L-Leucine 19.77652711 15.70959244 14.95143916 15.04973333 14.56908004 19.51628369 13.94505645 15.96892154 18.45816945 Nicotinuric-Acid NA NA NA NA NA NA NA NA NA Nα-Acetyl-L-Arginine NA NA NA NA NA NA NA NA NA Nα-Acetyl-L-glutamine 108.9900168 123.7435599 103.1095625 94.15762254 96.96363916 113.4176318 43.50118062 64.29980015 85.78032736 O-Phospho-L-Serine 1318.367754 1219.371311 1493.66564 1264.343059 1417.608184 1650.14757 1148.709222 1265.504579 1196.97233 P-Aminohippuric-Acid NA NA NA NA NA NA NA NA NA Phe 862.0952143 880.9964791 932.6433331 765.967892 873.2055803 1032.896815 1063.934481 1127.675298 1448.130807 Phosphorylethanolamine 2599.886442 1844.422098 1723.432732 2054.551395 2456.28141 1846.097841 2215.99137 1931.778644 2746.129193 Pro 12825.85637 11524.07609 12058.77355 10565.9074 10622.69173 11342.37557 11822.29651 12132.07194 13610.90978 S-(5-Adenosyl)-L-Homocysteine 1737.892307 1372.803769 1304.632763 1219.624374 1136.71958 1328.906908 888.8274354 924.5363967 902.1857341 Sarcosine NA NA NA NA NA NA NA NA NA Ser 3800.766207 3857.555156 4393.81124 3314.500357 3597.862668 3921.832641 3834.637534 4222.868891 5170.933823 S-Sulfo-L-Cysteine NA NA NA NA NA NA NA NA NA Thr 9408.24858 8995.349425 9818.228456 8058.355722 8726.235837 9383.842479 8936.301339 9765.801619 11176.55222 Trans-4-Hydroxy-L-Proline 1444.031946 1282.185972 1333.321589 1205.635202 1243.009212 1298.062742 1056.090438 1019.711012 1210.556653 Trimethylamine-N-Oxide 0.15406358 0.247579675 0.466589808 0.062754898 0.186035204 0.250162823 0.002980118 0.152220896 NA Trp 324.0438011 355.8527825 366.9506984 328.0023223 391.4142684 413.503707 426.4276663 421.8376202 565.7310685 TRP-GLU 671.7626505 454.3054282 527.1944871 476.2554581 567.5470015 518.3442723 627.7312993 371.581614 353.9244628 Tyr 731.7926 733.9106866 804.2058088 654.2392286 741.8800608 861.273833 883.4832025 907.3730824 1187.753293 Urea 734.8249828 726.1050178 794.5480456 511.9706195 610.2886291 815.5638405 554.700743 466.7945308 634.895488 Val 1824.421913 1900.835381 1991.033447 1632.163968 1965.036166 2067.018414 2287.091 2503.462971 2948.700685 α-Aminoadipic-acid 3850.828602 3078.228425 3261.521284 2680.151222 2768.522571 2882.679217 3158.9613 2793.634782 3074.001683 γ-Aminobutyric-Acid 709.9369813 690.0539527 609.096609 479.2234178 550.0268979 583.9978453 377.7508395 464.484005 320.4960239 γ-Glutamate-Cysteine 1967.224683 1880.071937 2081.483459 1887.007007 1718.670996 2066.911246 1622.956559 1691.740687 2074.320457 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Compounds Class Q1 (Da) Q3 (Da) Molecular Weight Ion mode Ionization model Formula cpd_ID HMDB CAS kegg_map 1,3-Dimethyluric-Acid 1,3-Dimethyluric Acid Organic Acid And Its Derivatives 195 180 196.06 Negative [M-H]- C7H8N4O3 - HMDB01857 944-73-0 - 2-Aminoethanesulfonic-Acid 2-Aminoethanesulfonic Acid Organic Acid And Its Derivatives 124 80 125.15 Negative [M-H]- C2H7NO3S C00245 HMDB00251 107-35-7 ko00120,ko00430,ko00920,ko01100,ko02010,ko04080 3,7-Dimethyluric-Acid 3,7-Dimethyluric Acid Organic Acid And Its Derivatives 195 180 196.06 Negative [M-H]- C7H8N4O3 - HMDB01982 13087-49-5 - 5-Hydroxy-tryptophan 5-Hydroxy-tryptophan Amino Acid metabolomics 219.1 74 220.22 Negative [M-H]- C11H12N2O3 - - 4350-09-8 - L-Cystine L-Cystine Amino Acid metabolomics 239 120 240.02 Negative [M-H]- C6H12N2O4S2 C00491 HMDB00192 56-89-3 ko00270,ko01100,ko02010,ko04216,ko04974 N-Isovaleroylglycine N-Isovaleroylglycine Amino Acid metabolomics 158.1 74 159.09 Negative [M-H]- C7H13NO3 - HMDB00678 16284-60-9 - N-Propionylglycine N-Propionylglycine Amino Acid metabolomics 130.1 74 131.06 Negative [M-H]- C5H9NO3 - HMDB00783 21709-90-0 - Succinic-Acid Succinic Acid Amino Acid metabolomics 117.03 99 118.03 Negative [M-H]- C4H6O4 C00042 HMDB00254 110-15-6 ko00020,ko00190,ko00250,ko00310,ko00350,ko00360,ko00620,ko00630,ko00640,ko00650,ko00760,ko00920,ko01100,ko01200,ko04024,ko04727,ko04922,ko05230 (5-L-Glutamyl)-L-Alanine (5-L-Glutamyl)-L-Alanine Amino Acid metabolomics 219.09 202 218.09 Positive [M+H]+ C8H14N2O5 C03740 HMDB06248 5875-41-2 ko00480,ko01100 (S)-β-Aminoisobutyric-Acid (S)-β-Aminoisobutyric Acid Organic Acid And Its Derivatives 104.07 57.03 103.06 Positive [M+H]+ C4H9NO2 C03284 HMDB02166 4249-19-8 ko00280,ko01100 1,3,7-Trimethyluric-Acid 1,3,7-Trimethyluric Acid Organic Acid And Its Derivatives 211.08 154.06 210.08 Positive [M+H]+ C8H10N4O3 - HMDB02123 5415-44-1 - 1-Methylhistidine 1-Methylhistidine Amino Acid metabolomics 170.1 124 169.09 Positive [M+H]+ C7H11N3O2 C01152 HMDB00001 332-80-9 ko00340,ko01100 2-Aminobutyric-acid 2-Aminobutyric acid Organic Acid And Its Derivatives 104.1 58.14 103.12 Positive [M+H]+ C4H9NO2 - - 1492-24-6 - 3-Aminoisobutanoic-Acid 3-Aminoisobutanoic Acid Amino Acid metabolomics 104.07 86.05 103.06 Positive [M+H]+ C4H9NO2 C05145 HMDB03911 144-90-1 - 3-Chloro-L-Tyrosine 3-Chloro-L-Tyrosine Amino Acid metabolomics 216.1 170.1 215.04 Positive [M+H]+ C9H10ClNO3 - HMDB01885 7423-93-0 - 3-Hydroxyhippuric-Acid 3-Hydroxyhippuric Acid Organic Acid And Its Derivatives 196.05 121 195.05 Positive [M+H]+ C9H9NO4 - HMDB06116 1637-75-8 - 3-Iodo-L-Tyrosine 3-Iodo-L-Tyrosine Amino Acid metabolomics 308.2 261.97 306.97 Positive [M+H]+ C9H10INO3 C02515 HMDB00021 70-78-0 ko00350,ko01100,ko04918 3-N-Methyl-L-Histidine 3-N-Methyl-L-Histidine Amino Acid metabolomics 170 96 169.18 Positive [M+H]+ C7H11N3O2 C01152 HMDB00479 368-16-1 ko00340,ko01100 4-Acetamidobutyric-Acid 4-Acetamidobutyric Acid Organic Acid And Its Derivatives 146.074 86 145.07 Positive [M+H]+ C6H11NO3 C02946 HMDB03681 3025-96-5 ko00330,ko01100 5-Aminovaleric-Acid 5-Aminovaleric Acid Organic Acid And Its Derivatives 118.2 55 117.08 Positive [M+H]+ C5H11NO2 C00431 HMDB03355 660-88-8 ko00310,ko00330,ko00470,ko01100 5-Hydroxylysine 5-Hydroxylysine Amino Acid metabolomics 163.1 128.07 162.18 Positive [M+H]+ C6H14N2O3 - - 13204-98-3(1190-94-9) - 5-Hydroxy-Tryptamine 5-Hydroxy-Tryptamine Amino Acid metabolomics 177.1 160 176.21 Positive [M+H]+ C10H12N20 - - 153-98-0(50-67-9) - 6-Aminocaproic-Acid 6-Aminocaproic Acid Organic Acid And Its Derivatives 132.095 69 131.1 Positive [M+H]+ C6H13NO2 C02378 HMDB01901 60-32-2 ko01100 Ala L-Alanine Amino Acid metabolomics 90.05 44.05 89.05 Positive [M+H]+ C3H7NO2 C00041 HMDB00161 56-41-7 ko00250,ko00270,ko00430,ko00450,ko00470,ko00970,ko01100,ko01200,ko01230,ko02010,ko04122,ko04974,ko04978,ko05230 Anserine Anserine - 241 170 240.26 Positive [M+H]+ C10H16N4O3 - - 584-85-0 - Arg L-Arginine Amino Acid metabolomics 175.1 70.06 174.11 Positive [M+H]+ C6H14N4O2 C00062 HMDB00517 74-79-3 ko00220,ko00330,ko00470,ko00970,ko01100,ko01230,ko02010,ko04150,ko04974,ko05014,ko05022,ko05142,ko05146,ko05230 argininosuccinic-acid argininosuccinic acid Amino Acid metabolomics 291.5 176.1 290.27 Positive [M+H]+ C10H18N4O6 - - 2387-71-5 - Asn L-Asparagine Anhydrous Amino Acid metabolomics 133.06 74 132.05 Positive [M+H]+ C4H8N2O3 C00152 HMDB00168 70-47-3 ko00250,ko00970,ko01100,ko01230,ko04974,ko04978,ko05230 Asp L-Aspartate Amino Acid metabolomics 134.04 74 133.1 Positive [M+H]+ C4H7NO4 C00049 HMDB00191 56-84-8 ko00220,ko00250,ko00260,ko00270,ko00340,ko00410,ko00470,ko00760,ko00770,ko00970,ko01100,ko01200,ko01210,ko01230,ko01240,ko02010,ko04080,ko04974,ko05230 Asp-Phe L-α-Aspartyl-L-phenylalanine Amino Acid metabolomics 281.3 166 280.11 Positive [M+H]+ C13H16N2O5 - HMDB00706 13433-09-5 - Beta-Alanine Beta-Alanine Amino Acid metabolomics 90.2 30 89.05 Positive [M+H]+ C3H7NO2 C00099 HMDB00056 107-95-9 ko00240,ko00410,ko00640,ko00770,ko01100,ko01240,ko04080,ko04974 Creatine Creatine Organic Acid And Its Derivatives 132.1 90 131.07 Positive [M+H]+ C4H9N3O2 C00300 HMDB00064 57-00-1 ko00260,ko00330,ko01100 Creatine-Phosphate Creatine Phosphate Organic Acid And Its Derivatives 212.04 114.06 211.11 Positive [M+H]+ C4H8N3Na2O5P - - 922-32-7 - Cys L-Cysteine Amino Acid metabolomics 122.02 59 121.02 Positive [M+H]+ C3H7NO2S C00097 HMDB00574 52-90-4 ko00260,ko00270,ko00430,ko00470,ko00480,ko00730,ko00770,ko00920,ko00970,ko01100,ko01200,ko01230,ko01240,ko04122,ko04216,ko04974,ko05230 D-Alanyl-D-Alanine D-Alanyl-D-Alanine Amino Acid metabolomics 161.09 44.04 160.09 Positive [M+H]+ C6H12N2O3 C00993 HMDB03459 923-16-0 ko00470,ko01100 D-Homocysteine D-Homocysteine Amino Acid metabolomics 136 90.036 135.04 Positive [M+H]+ C4H9NO2S C00155 HMDB00742 454-29-5 ko00270,ko00920,ko01100,ko01230,ko01523,ko04621 Ethanolamine Ethanolamine - 62 44 61.08 Positive [M+H]+ C2H7NO - - 141-43-5 - Gln L-Glutamine Amino Acid metabolomics 147.069 84 146.07 Positive [M+H]+ C5H10N2O3 C00064 HMDB00641 56-85-9 ko00220,ko00230,ko00240,ko00250,ko00470,ko00630,ko00750,ko00910,ko00970,ko01100,ko01230,ko01232,ko01240,ko02010,ko04724,ko04727,ko04964,ko04974,ko04978,ko05230 Glu L-Glutamic acid Amino Acid metabolomics 148.06 84 147.05 Positive [M+H]+ C5H9NO4 C00025 HMDB00148 56-86-0 ko00220,ko00250,ko00330,ko00340,ko00430,ko00470,ko00480,ko00524,ko00630,ko00650,ko00860,ko00910,ko00970,ko01100,ko01200,ko01210,ko01230,ko01240,ko02010,ko04068,ko04072,ko04080,ko04216,ko04540,ko04713,ko04720,ko04721,ko04723,ko04724,ko04727,ko04730,ko04742,ko04964,ko04974,ko05014,ko05016,ko05017,ko05022,ko05030,ko05031,ko05033,ko05034,ko05230 Glutathione-Oxidized Glutathione Oxidized Amino Acid metabolomics 613.152 484 612.15 Positive [M+H]+ C20H32N6O12S2 - - 121-24-4 - Gly Glycine Amino Acid metabolomics 76.03 30 75.03 Positive [M+H]+ C2H5NO2 C00037 HMDB00123 56-40-6 ko00120,ko00230,ko00260,ko00310,ko00440,ko00470,ko00480,ko00630,ko00730,ko00785,ko00860,ko00970,ko01100,ko01200,ko01230,ko01240,ko02010,ko04080,ko04721,ko04974,ko04978,ko05230 Glycyl-L-Proline Glycyl-L-Proline Amino Acid metabolomics 173.1 116.071 172.09 Positive [M+H]+ C7H12N2O3 - HMDB00721 704-15-4 - glycylphenylalanine glycylphenylalanine Amino Acid metabolomics 223.2 120.2 222.1 Positive [M+H]+ C11H14N2O3 - HMDB28848 3321-03-7 - Guanidinoethyl-Sulfonate Guanidinoethyl Sulfonate Organic Acid And Its Derivatives 168.04 151.01 167.04 Positive [M+H]+ C3H9N3O3S C01959 HMDB03584 543-18-0 ko00430 His L-Histidine Amino Acid metabolomics 156.07 110.07 155.07 Positive [M+H]+ C6H9N3O2 C00135 HMDB00177 71-00-1 ko00340,ko00410,ko00470,ko00970,ko01100,ko01230,ko02010,ko04974,ko05230 Homo-Arg Homo-L-arginine Amino Acid metabolomics 189 144 188.13 Positive [M+H]+ C7H16N4O2 C01924 HMDB00670 156-86-5 - Homoserine Homoserine Amino Acid metabolomics 120.065 74.06 119.12 Positive [M+H]+ C4H9NO3 - - 1927-25-9 - Ile L-Isoleucine Amino Acid metabolomics 132.1 86.1 131.1 Positive [M+H]+ C6H13NO2 C00407 HMDB00172 73-32-5 ko00280,ko00290,ko00970,ko01100,ko01210,ko01230,ko02010,ko04974,ko04978,ko05131,ko05230 Kynurenic-Acid Kynurenic Acid Organic Acid And Its Derivatives 190.043 144 189.04 Positive [M+H]+ C10H7NO3 C01717 HMDB00715 492-27-3 ko00380,ko01100 kynurenine kynurenine Organic Acid And Its Derivatives 209.1 146 208.09 Positive [M+H]+ C10H12N2O3 C00328 HMDB00684 343-65-7 ko00380,ko01100,ko01240,ko05143 L-Carnosine L-Carnosine Amino Acid metabolomics 227.2 156 226.11 Positive [M+H]+ C9H14N4O3 C00386 HMDB00033 305-84-0 ko00340,ko00410,ko01100 L-Citrulline L-Citrulline Amino Acid metabolomics 176.1 113 175.1 Positive [M+H]+ C6H13N3O3 C00327 HMDB00904 372-75-8 ko00220,ko01100,ko01230 L-Cystathionine L-Cystathionine Amino Acid metabolomics 223.07 134 222.07 Positive [M+H]+ C7H14N2O4S C02291 HMDB00099 56-88-2 ko00260,ko00270,ko01100,ko01230,ko01240 Leu L-Leucine Amino Acid metabolomics 132.1 86.1 131.1 Positive [M+H]+ C6H13NO2 C00123 HMDB00687 61-90-5 ko00280,ko00290,ko00970,ko01100,ko01210,ko01230,ko02010,ko04150,ko04974,ko04978,ko05131,ko05230 L-Homocitrulline L-Homocitrulline Amino Acid metabolomics 190.1 127 189.11 Positive [M+H]+ C7H15N3O3 C02427 HMDB00679 1190-49-4 - L-Homocystine L-Homocystine Amino Acid metabolomics 269 136 268.06 Positive [M+H]+ C8H16N2O4S2 C01817 HMDB00676 626-72-2 ko00270 L-Ornithine L-Ornithine Amino Acid metabolomics 133.09 70 132.16 Positive [M+H]+ C5H13ClN2O2 C00077 HMDB00214 3184-13-2 ko00220,ko00330,ko00470,ko00480,ko01100,ko01210,ko01230,ko02010 L-Pipecolic-Acid L-Pipecolic Acid Amino Acid metabolomics 130 84 129.08 Positive [M+H]+ C6H11NO2 C00408 HMDB00716 3105-95-1 ko00310,ko01100 L-Theanine L-Theanine Amino Acid metabolomics 175 158 174.1 Positive [M+H]+ C7H14N2O3 - HMDB34365 3081-61-6 - L-tyrosine-methyl-ester L-tyrosine methyl ester Amino Acid metabolomics 196.2 136.3 195.09 Positive [M+H]+ C10H13NO3 C03404 HMDB29217 1080-06-4 - Lys L-Lysine Amino Acid metabolomics 147.069 84 146.11 Positive [M+H]+ C6H14N2O2 C00047 HMDB00182 56-87-1 ko00310,ko00470,ko00780,ko00970,ko01100,ko01210,ko01230,ko02010,ko04974 Met L-Methionine Amino Acid metabolomics 150.05 104 149.05 Positive [M+H]+ C5H11NO2S C00073 HMDB00696 63-68-3 ko00270,ko00470,ko00970,ko01100,ko01210,ko01230,ko01240,ko01523,ko04974,ko04978,ko05230 Methionine-Sulfoxide Methionine Sulfoxide Amino Acid metabolomics 166 74 165.05 Positive [M+H]+ C5H11NO3S - HMDB02005 62697-73-8 - N,N-Dimethylglycine N,N-Dimethylglycine Amino Acid metabolomics 104 58 103.06 Positive [M+H]+ C4H9NO2 C01026 HMDB00092 1118-68-9 ko00260,ko01100 N6-Acetyl-L-Lysine N6-Acetyl-L-Lysine Amino Acid metabolomics 189.1 126 188.12 Positive [M+H]+ C8H16N2O3 C02727 HMDB00206 692-04-6 ko00310,ko01100 N8-Acetylspermidine N8-Acetylspermidine Amino Acid metabolomics 190.18 173.15 189.18 Positive [M+H]+ C9H23N3O C01029 HMDB02189 34450-15-2(13431-24-8) - N-Acetylaspartate N-Acetylaspartate Amino Acid metabolomics 176 134 175.05 Positive [M+H]+ C6H9NO5 C01042 HMDB00812 997-55-7 ko00250,ko01100 N-Acetyl-L-Tyrosine N-Acetyl-L-Tyrosine Amino Acid metabolomics 224 136 223.09 Positive [M+H]+ C11H13NO4 C01657 HMDB00866 537-55-3 - N-Acetylneuraminic-Acid N-Acetylneuraminic Acid Amino Acid metabolomics 310.11 274.09 309.11 Positive [M+H]+ C11H19NO9 C19910 HMDB00230 131-48-6 - N'-Formylkynurenine N'-Formylkynurenine Organic Acid And Its Derivatives 237.1 146.06 236.08 Positive [M+H]+ C11H12N2O4 - HMDB01200 1022-31-7 - N-Glycyl-L-Leucine N-Glycyl-L-Leucine Amino Acid metabolomics 189.1 86 188.12 Positive [M+H]+ C8H16N2O3 C02155 HMDB00759 869-19-2 - Nicotinuric-Acid Nicotinuric Acid Amino Acid metabolomics 181.1 135 180.05 Positive [M+H]+ C8H8N2O3 C05380 HMDB03269 583-08-4 ko00760 Nα-Acetyl-L-Arginine Nα-Acetyl-L-Arginine Amino Acid metabolomics 217.1 158 216.12 Positive [M+H]+ C8H16N4O3 - HMDB04620 155-84-0 - Nα-Acetyl-L-glutamine Nα-Acetyl-L-glutamine Amino Acid metabolomics 189.1 130.1 188.18 Positive [M+H]+ C7H12N2O4 - HMDB06029 2490-97-3 - O-Phospho-L-Serine O-Phospho-L-Serine Amino Acid metabolomics 186 88.2 185.01 Positive [M+H]+ C3H8NO6P C01005 HMDB00272 407-41-0 ko00260,ko00270,ko00970,ko01100,ko01200,ko01230 P-Aminohippuric-Acid P-Aminohippuric Acid Organic Acid And Its Derivatives 195.069 120 194.07 Positive [M+H]+ C9H10N2O3 - HMDB01867 61-78-9 - Phe L-Phenylalanine Amino Acid metabolomics 166.1 120.08 165.08 Positive [M+H]+ C9H11NO2 C00079 HMDB00159 63-91-2 ko00360,ko00400,ko00470,ko00970,ko01100,ko01210,ko01230,ko02010,ko04974,ko04978,ko05230 Phosphorylethanolamine Phosphorylethanolamine - 142.026 44.049 141.06 Positive [M+H]+ C2H8NO4P - - 1071-23-4 - Pro L-Proline Amino Acid metabolomics 116.1 70.1 115.06 Positive [M+H]+ C5H9NO2 C00148 HMDB00162 147-85-3 ko00330,ko00470,ko00970,ko01100,ko01230,ko02010,ko04974,ko04978,ko05230 S-(5-Adenosyl)-L-Homocysteine S-(5-Adenosyl)-L-Homocysteine Amino Acid metabolomics 385 136.06 384.12 Positive [M+H]+ C14H20N6O5S C00021 HMDB00939 979-92-0 ko00270,ko01100,ko01230,ko01240,ko05208 Sarcosine Sarcosine Amino Acid metabolomics 90.2 44.1 89.05 Positive [M+H]+ C3H7NO2 C00213 HMDB00271 107-97-1 ko00260,ko00330,ko01100 Ser L-Serine Amino Acid metabolomics 106.04 60 105.04 Positive [M+H]+ C3H7NO3 C00065 HMDB00187 56-45-1 ko00260,ko00270,ko00470,ko00564,ko00600,ko00630,ko00920,ko00970,ko01100,ko01200,ko01230,ko01240,ko02010,ko04071,ko04974,ko04978,ko05230 S-Sulfo-L-Cysteine S-Sulfo-L-Cysteine Amino Acid metabolomics 201.98 120 200.98 Positive [M+H]+ C3H7NO5S2 C05824 HMDB00731 1637-71-4 ko00270,ko01100,ko01230 Thr L-Threonine Amino Acid metabolomics 120.06 74 119.06 Positive [M+H]+ C4H9NO3 C00188 HMDB00167 72-19-5 ko00260,ko00290,ko00470,ko00860,ko00970,ko01100,ko01230,ko02010,ko04974,ko04978 Trans-4-Hydroxy-L-Proline Trans-4-Hydroxy-L-Proline Amino Acid metabolomics 132.058 86 131.06 Positive [M+H]+ C5H9NO3 C01157 HMDB00725 51-35-4 ko00330,ko00470,ko01100,ko02010 Trimethylamine-N-Oxide Trimethylamine N-Oxide Amino Acid metabolomics 76 58.1 75.07 Positive [M+H]+ C3H9NO C01104 HMDB00925 1184-78-7 ko01100 Trp L-Tryptophan Amino Acid metabolomics 205.1 118.06 204.09 Positive [M+H]+ C11H12N2O2 C00078 HMDB00929 73-22-3 ko00260,ko00380,ko00400,ko00970,ko01100,ko01210,ko01230,ko01240,ko04726,ko04974,ko04978,ko05143,ko05230 TRP-GLU L-Tryptophyl-L-glutamic acid Amino Acid metabolomics 334 159 333.13 Positive [M+H]+ C16H19N3O5 - HMDB29082 36099-95-3 - Tyr L-Tyrosine Amino Acid metabolomics 182.08 136.07 181.19 Positive [M+H]+ C9H11NO3 C00082 HMDB00158 60-18-4 ko00130,ko00350,ko00360,ko00400,ko00730,ko00970,ko01100,ko01210,ko01230,ko01240,ko04728,ko04916,ko04917,ko04974,ko05012,ko05030,ko05031,ko05034,ko05230 Urea Urea Amino Acid metabolomics 61 44 60.03 Positive [M+H]+ CH4N2O C00086 HMDB00294 57-13-6 ko00220,ko00230,ko00240,ko00330,ko00780,ko01100,ko02010,ko05120 Val L-Valine Amino Acid metabolomics 118.1 72.1 117.08 Positive [M+H]+ C5H11NO2 C00183 HMDB00883 72-18-4 ko00280,ko00290,ko00770,ko00970,ko01100,ko01210,ko01230,ko01240,ko02010,ko04974,ko04978,ko05230 α-Aminoadipic-acid α-Aminoadipic acid Organic Acid And Its Derivatives 162.07 98.06 161.16 Positive [M+H]+ C6H11NO4 - - 1118-90-7(542-32-5) - γ-Aminobutyric-Acid γ-Aminobutyric Acid Organic Acid And Its Derivatives 104.06 68.8 103.06 Positive [M+H]+ C4H9NO2 C00334 HMDB00112 56-12-2 ko00250,ko00330,ko00410,ko00650,ko00760,ko01100,ko04024,ko04080,ko04721,ko04723,ko04727,ko04742,ko04915,ko04929,ko05032,ko05033 γ-Glutamate-Cysteine γ-Glutamate-Cysteine Amino Acid metabolomics 251.07 130.05 250.06 Positive [M+H]+ C8H14N2O5S C00669 HMDB01049 636-58-8 ko00480,ko01100,ko01240,ko04216 METABOLITES_END #END