#METABOLOMICS WORKBENCH huntermoseley_20190215_182548 DATATRACK_ID:1624 STUDY_ID:ST001138 ANALYSIS_ID:AN001868 VERSION 1 CREATED_ON 02-08-2024 #PROJECT PR:PROJECT_TITLE P4HA1 knockdown in the breast cell line MDA231 PR:PROJECT_SUMMARY Determine the effect of knocking down P4HA1 in the MDA231 cell line (including PR:PROJECT_SUMMARY alterations to metabolic pathways). PR:INSTITUTE University of Kentucky PR:DEPARTMENT Markey Cancer Center PR:LAST_NAME Xu PR:FIRST_NAME Ren PR:ADDRESS BBSRC361, 741 South Limestone, Lexington, KY 40536, USA PR:EMAIL ren.xu2010@uky.edu PR:PHONE 000-000-0000 PR:DOI http://dx.doi.org/10.21228/M8T10P #STUDY ST:STUDY_TITLE P4HA1 knockdown in the breast cell line MDA231 Gln metabolism (part V) ST:STUDY_TYPE isotope tracer ST:STUDY_SUMMARY Determine the effect on glutamine metabolism of knocking down P4HA1 in the ST:STUDY_SUMMARY MDA231 cell line. ST:INSTITUTE University of Kentucky ST:DEPARTMENT Markey Cancer Center ST:LAST_NAME Xiong ST:FIRST_NAME Gaofeng ST:ADDRESS BBSRC361, 741 South Limestone, Lexington, KY 40536, USA ST:EMAIL gaofeng.xiong@uky.edu ST:PHONE 000-000-0000 ST:SUBMIT_DATE 2019-02-15 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A protocol.id:12C14NGln_shCTL lineage_1=1_MDA231_12C14NGln_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.66; plate_with_media_weight%units=g; replicate=1; lineage_2=1_MDA231_12C14NGln_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage1']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2753445456669002; type=polar; weight=0.4714999999999998; weight%units=g; lineage_4=1_MDA231_12C14NGln_shCTL_rep1-cells-protein; dry_weight=0.0008000000000000229; dry_weight%units=g; protein_weight=0.588; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A protocol.id:12C14NGln_shP4HA1 lineage_1=5_MDA231_12C14NGln_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.25; plate_with_media_weight%units=g; replicate=1; lineage_2=5_MDA231_12C14NGln_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage5']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2725958932980069; type=polar; weight=0.4527000000000001; weight%units=g; lineage_4=5_MDA231_12C14NGln_shP4HA1_rep1-cells-protein; dry_weight=0.0008000000000000229; dry_weight%units=g; protein_weight=0.6232000000000001; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A protocol.id:13C15NGln_shCTL lineage_1=2_MDA231_13C15NGln_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.66; plate_with_media_weight%units=g; replicate=1; lineage_2=2_MDA231_13C15NGln_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage2']; replicate=1; replicate%type=analytical; sample_split_ratio=0.28579888665166403; type=polar; weight=0.4825999999999999; weight%units=g; lineage_4=2_MDA231_13C15NGln_shCTL_rep1-cells-protein; dry_weight=0.0008000000000000229; dry_weight%units=g; protein_weight=0.5884; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A protocol.id:13C15NGln_shCTL lineage_1=3_MDA231_13C15NGln_shCTL_rep2; cell_type=MDA231; plate_with_media_weight=19.65; plate_with_media_weight%units=g; replicate=2; lineage_2=3_MDA231_13C15NGln_shCTL_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage3']; replicate=1; replicate%type=analytical; sample_split_ratio=0.25640876252621786; type=polar; weight=0.44010000000000016; weight%units=g; lineage_4=3_MDA231_13C15NGln_shCTL_rep2-cells-protein; dry_weight=0.0006999999999999229; dry_weight%units=g; protein_weight=0.5808; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A protocol.id:13C15NGln_shCTL lineage_1=4_MDA231_13C15NGln_shCTL_rep3; cell_type=MDA231; plate_with_media_weight=19.17; plate_with_media_weight%units=g; replicate=3; lineage_2=4_MDA231_13C15NGln_shCTL_rep3-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage4']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2617664493183165; type=polar; weight=0.4416000000000002; weight%units=g; lineage_4=4_MDA231_13C15NGln_shCTL_rep3-cells-protein; dry_weight=0.0007000000000000339; dry_weight%units=g; protein_weight=0.5344000000000001; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A protocol.id:13C15NGln_shP4HA1 lineage_1=6_MDA231_13C15NGln_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.13; plate_with_media_weight%units=g; replicate=1; lineage_2=6_MDA231_13C15NGln_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage6']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2785457645697584; type=polar; weight=0.45740000000000025; weight%units=g; lineage_4=6_MDA231_13C15NGln_shP4HA1_rep1-cells-protein; dry_weight=0.0009000000000000119; dry_weight%units=g; protein_weight=0.5952000000000001; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A protocol.id:13C15NGln_shP4HA1 lineage_1=7_MDA231_13C15NGln_shP4HA1_rep2; cell_type=MDA231; plate_with_media_weight=19.66; plate_with_media_weight%units=g; replicate=2; lineage_2=7_MDA231_13C15NGln_shP4HA1_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage7']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2859185984148737; type=polar; weight=0.4797999999999998; weight%units=g; lineage_4=7_MDA231_13C15NGln_shP4HA1_rep2-cells-protein; dry_weight=0.0010999999999999899; dry_weight%units=g; protein_weight=0.5852; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A protocol.id:13C15NGln_shP4HA1 lineage_1=8_MDA231_13C15NGln_shP4HA1_rep3; cell_type=MDA231; plate_with_media_weight=19.3; plate_with_media_weight%units=g; replicate=3; lineage_2=8_MDA231_13C15NGln_shP4HA1_rep3-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage8']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2918280979912975; type=polar; weight=0.48960000000000004; weight%units=g; lineage_4=8_MDA231_13C15NGln_shP4HA1_rep3-cells-protein; dry_weight=0.0008999999999999009; dry_weight%units=g; protein_weight=0.6532; protein_weight%units=mg; protocol.id=protein_extraction; type=protein #COLLECTION CO:COLLECTION_SUMMARY Collection and quench of cells in culture CO:COLLECTION_PROTOCOL_ID cell_quench_collection CO:COLLECTION_PROTOCOL_FILENAME 3A_Cells_Quench_Cell_Fan_20170412.pdf CO:SAMPLE_TYPE cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells grown in unlabeled glutamine and infected with empty vector. Cells grown TR:TREATMENT_SUMMARY in unlabeled glutamine and infected with shP4HA1 lentivirus. Cells grown in TR:TREATMENT_SUMMARY labeled glutamine and infected with empty vector. Cells grown in labeled TR:TREATMENT_SUMMARY glutamine and infected with shP4HA1 lentivirus. TR:TREATMENT_PROTOCOL_ID 12C14NGln_shCTL 12C14NGln_shP4HA1 13C15NGln_shCTL 13C15NGln_shP4HA1 #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Polar extraction from cells. Protein extraction and quantification. SP:SAMPLEPREP_PROTOCOL_ID polar_extraction protein_extraction SP:SAMPLEPREP_PROTOCOL_FILENAME 4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf;4D_17Jun4_Fan_Prot_Quant.pdf #CHROMATOGRAPHY #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Agilent 600 NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE PRESAT (1H1D) NM:STANDARD_CONCENTRATION 0.5 mM NM:SPECTROMETER_FREQUENCY 600 MHz NM:NMR_PROBE cryogenic triple resonance HCN NM:NMR_SOLVENT D20 NM:NMR_TUBE_SIZE 1.7 mm NM:SHIMMING_METHOD gradient shimming NM:PULSE_SEQUENCE PRESAT NM:WATER_SUPPRESSION presaturation NM:CHEMICAL_SHIFT_REF_CPD DSS NM:TEMPERATURE 15 celsius NM:ACQUISITION_TIME 2 s NM:RELAXATION_DELAY 4 s NM:BASELINE_CORRECTION_METHOD Bernstein Polynomial #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Peak area normalized NMR_METABOLITE_DATA_START Samples 1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A 5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A 2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A 3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A 4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A 6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A 7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A 8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A Factors protocol.id:12C14NGln_shCTL protocol.id:12C14NGln_shP4HA1 protocol.id:13C15NGln_shCTL protocol.id:13C15NGln_shCTL protocol.id:13C15NGln_shCTL protocol.id:13C15NGln_shP4HA1 protocol.id:13C15NGln_shP4HA1 protocol.id:13C15NGln_shP4HA1 Ace-2_1 219.6349 279.8361 146.8704 164.9786 189.7219 229.1021 145.6162 282.0445 aGlc_1 173.5125 205.8940 238.9033 324.5965 417.8435 280.7989 208.3194 391.9379 aGlc_2 180.8947 169.2787 231.8372 308.8997 400.5639 281.7587 213.9191 365.4236 Ala-3_1 452.7712 446.0361 291.3185 241.5919 295.4694 361.8482 324.6849 371.4793 Ala-3_2 440.6702 426.7569 374.3704 299.9753 314.8613 338.2423 349.0190 416.6262 Asp-3a_1 587.5642 561.5789 437.0573 394.1531 416.8444 493.7388 382.4658 420.0642 Asp-3a_2 46.7554 31.6599 465.5917 362.0687 505.7120 625.4572 547.7162 486.6549 Asp-3a_3 710.8066 731.2372 Asp-3a_4 95.7295 91.7781 Asp-3b_1 236.8991 425.3292 397.4613 355.4067 418.5735 471.8426 501.9784 545.5863 Asp-3b_2 147.3883 110.6172 175.1678 126.3503 207.7129 250.1024 213.1885 262.9175 Asp-3b_3 225.0489 281.6038 Asp-3b_4 78.3578 55.8650 AXP-2_1 1545.2347 1542.8840 1647.2192 1247.1811 1406.5432 1672.8875 1691.8262 1780.8938 bGlc_1 108.1856 186.1646 206.9885 282.6755 348.6628 237.6582 160.9758 128.6507 bGlc 13C-B_1 377.6346 397.1272 418.4716 76.5202 381.5532 97.2244 395.7639 591.7212 bGlc 13C-B_2 351.0136 313.7665 286.5596 73.2215 248.3296 176.1843 230.1231 299.5930 bGlc 13C-B_3 490.0944 348.8140 1149.4700 304.1984 505.9478 240.8775 718.6865 858.5909 bGlc 13C-B_4 795.2549 516.9841 700.7606 464.9781 751.5686 563.8500 893.4336 867.3628 bGlc 13C-B_5 70.7336 bGlc_2 87.4423 147.5222 175.4644 269.4540 339.3419 213.3924 146.7623 241.1092 bOH-butyrate_1 30.0725 31.1486 31.0324 27.1154 33.2490 19.7596 33.9206 28.1673 bOH-butyrate_2 34.8343 32.9304 35.4423 40.0533 40.3833 40.3991 35.7050 38.4522 Creat_1 168.3241 156.2132 164.7046 134.5248 117.9888 103.2822 122.9159 156.3031 Creat-P_1 183.7525 179.8475 200.3892 157.1529 209.8920 240.6003 213.6651 251.6257 CXP-6_1 278.1855 279.6202 123.5467 100.4896 118.3903 130.1120 138.9353 127.5611 Cys-3-GSH_1 271.0335 311.6405 289.1853 252.1909 325.2778 273.4895 250.4105 283.8496 Cys-3-GSH_2 323.1176 357.2617 28.7299 287.7644 380.8459 36.3327 34.2312 79.4433 Cys-3-GSH_3 271.2918 304.2434 329.0755 255.2298 319.7103 302.0126 284.6532 312.1385 Cys-3-GSH_4 386.0918 353.6154 315.3360 340.6824 29.9875 286.5815 246.0090 301.8723 Cys-3-GSH_5 26.0144 370.9930 35.9003 68.5600 93.9229 Cys-3-GSH_6 356.0983 380.7585 337.9786 388.3441 Cys-3-GSH_7 78.9690 DSS_1 3023.8392 3201.2675 3218.9014 3047.3049 3133.8094 3221.3660 3166.7027 3152.3461 For_1 598.0538 485.7953 449.5403 427.5202 432.3311 446.5196 445.4915 427.5040 Fum_1 106.3159 95.3910 55.1883 45.1944 53.2946 52.7667 56.5852 56.6939 Gln-4_1 251.8542 258.9621 2098.7913 1514.1429 2464.3654 324.2744 2175.5764 1229.4934 Gln-4_2 652.5507 658.4924 497.2048 52.5645 Gln-4_3 584.6372 518.0805 304.6676 1322.1228 Gln-4_4 191.5293 205.6869 Gln+Glu-2_1 516.8733 507.0188 127.8286 180.0482 159.4492 81.1707 135.5728 82.9885 Gln+Glu-2_2 358.0893 414.7621 124.2140 102.5191 82.9739 38.2343 72.8524 14.3148 Gln+Glu-2_3 658.6762 603.3858 230.8024 193.3267 138.2602 69.4838 152.0165 271.1578 Gln+Glu-2_4 756.1263 1010.1703 205.4390 173.8734 156.8003 123.6418 109.6614 110.3593 Gln+Glu-2_5 607.6777 193.5891 429.0849 293.3617 444.3642 545.3513 575.7005 653.6692 Gln+Glu-2_6 715.2951 969.0745 619.1018 541.3724 2039.2232 2647.3394 816.0338 853.4463 Gln+Glu-2_7 519.5395 541.0911 1115.3723 727.3824 248.5647 372.3892 962.3227 1040.8312 Gln+Glu-2_8 396.1521 287.9070 287.0024 214.7986 351.4173 484.6222 Glu-3-a_1 194.9569 221.4885 318.7062 281.0609 281.0609 405.1569 445.8364 332.2716 Glu-3-a_2 439.9167 333.5781 69.0840 37.7268 37.7268 69.1895 56.1417 84.1476 Glu-3-a_3 1504.2850 1127.3851 511.9770 390.9863 390.9863 436.9185 402.2761 435.8615 Glu-3-a_4 1396.0180 1841.5842 652.7137 565.0683 565.0683 870.0617 472.9853 544.6607 Glu-3-a_5 1402.6852 919.5678 123.6499 82.2443 82.2443 68.2411 162.0243 252.0883 Glu-3-a_6 498.8904 472.8549 43.6520 36.6787 36.6787 31.0473 28.7030 Glu-3-b_1 64.1195 119.3332 22.8936 41.0790 41.0790 55.2665 46.3931 55.1302 Glu-3-b_10 86.8360 604.0364 Glu-3-b_2 305.2500 263.7069 288.2223 145.6003 145.6003 446.9120 389.4985 486.6388 Glu-3-b_3 435.0600 523.0485 265.7734 229.7414 229.7414 296.1170 269.9402 394.3269 Glu-3-b_4 1228.3659 1497.9930 136.3631 562.1267 562.1267 708.5039 59.7880 45.1876 Glu-3-b_5 766.1257 1213.6389 92.9896 122.4299 122.4299 86.1240 Glu-3-b_6 1411.0669 1364.4728 Glu-3-b_7 551.8428 896.5787 Glu-3-b_8 1229.3039 537.1139 Glu-3-b_9 464.7697 1679.3143 Glu-4_1 934.8792 998.7874 906.5571 732.7017 588.7416 848.7273 701.4020 841.6739 Glu-4_2 1001.1320 944.7001 956.3353 607.4211 588.4289 416.8505 485.8738 774.3951 Glu-4_3 952.9907 1139.3905 610.2137 536.1976 1829.7551 1739.3373 2001.2897 376.7641 Glu-4_4 744.2792 342.2737 257.4841 222.7007 877.8064 1134.9685 1000.4938 1112.2529 Glu-4_5 975.8737 2315.2931 1536.8469 1137.7490 365.0010 297.7710 345.2842 397.8270 Glu-4_6 759.0528 636.2658 414.4211 364.3917 398.4807 434.4972 412.4048 622.6829 Glu-4_7 829.2045 677.7775 460.6299 332.6485 34.7984 40.0663 33.8169 560.4264 Glu-4_8 830.1991 174.7447 59.6272 33.8025 477.7326 Glu-4_9 181.4127 47.9720 Gly_1 3936.2025 2960.5954 2234.9392 1712.7398 2000.2082 2223.2946 2279.2748 2536.9285 Glyco 13C-B_1 9.9751 27.3762 28.8262 21.0104 53.5418 29.0176 13.1909 Glyco 13C-B_2 44.9175 22.7596 27.2416 39.0860 9.3871 11.8929 36.2637 Glyco 13C-B_3 14.1116 16.1151 15.1096 18.0814 4.3489 19.9865 17.7369 Glyco 13C-B_4 9.5266 11.9789 15.6200 4.0115 12.7046 Glycogen_1 30.6573 6.1747 8.6252 13.2736 30.2408 14.2039 11.9787 165.0836 Glycogen_2 11.8662 5.7102 15.9041 19.2468 7.8884 6.2424 11.9297 113.1482 Glycogen_3 15.5088 6.1328 9.2611 195.0182 Glycogen_4 269.2854 Glycogen_5 122.0020 Glycogen_6 141.1054 GSH_1 506.8034 618.0467 482.4374 481.4203 574.0745 644.9372 510.6188 610.3805 GSH_2 400.0898 440.6056 1463.1645 1263.7406 1541.7526 1459.3980 1234.9286 1077.7932 GSH_3 531.3509 441.8159 376.1496 275.3294 289.6184 319.3851 342.1709 371.6793 GSH_4 449.5388 434.9866 GSH+GSSG-3_1 756.7130 64.1782 81.1343 71.7998 71.7998 102.0327 96.3722 127.5932 GSH+GSSG-3_2 946.3187 798.8655 415.5531 382.1984 382.1984 435.8045 475.4632 499.6860 GSH+GSSG-3_3 326.1024 960.3001 372.6024 284.8200 284.8200 405.8335 364.8617 451.4217 GSH+GSSG-3_4 326.1024 321.3421 100.6315 71.6671 71.6671 63.7537 61.7212 56.2713 GSH+GSSG-4_1 137.5998 167.5712 83.2405 78.7605 84.6665 100.6078 114.5438 147.1571 GSH+GSSG-4_2 21.5776 33.9787 34.1741 29.4851 34.5906 55.2997 40.9052 68.4907 GSH+GSSG-4_3 431.4854 150.9856 841.7518 612.9982 712.6925 615.5839 717.1851 567.7167 GSH+GSSG-4_4 58.7957 230.4085 99.6924 88.1446 87.0594 108.6787 108.5938 144.4773 GSH+GSSG-4_5 249.9497 72.1267 85.5632 84.7856 79.5307 79.7519 110.7952 213.8102 GSH+GSSG-4_6 120.9626 310.3443 284.2212 219.2448 266.4905 313.4539 245.0672 175.2268 GSH+GSSG-4_7 102.2369 109.2901 58.8134 42.4012 49.3258 48.9593 60.8312 92.0067 GSH+GSSG-4_8 105.9675 Ile_1 377.6204 318.8474 253.9664 190.8517 210.0908 262.0274 228.3011 329.2968 Ile_2 402.5918 312.8775 266.8400 200.5982 244.6998 243.1683 231.7811 293.4555 Itaconate-3_1 148.6358 144.7919 148.6356 122.7315 133.3453 122.4561 143.0955 Lac-2_1 450.9129 474.3977 400.4464 350.0592 411.2157 444.7001 392.3717 472.7490 Lac-2 13C-B_1 345.5242 262.5632 234.3716 145.1762 185.3826 270.1714 262.5085 354.3767 Lac-2 13C-B_2 839.0775 898.9554 812.0887 703.2068 638.4982 703.4913 833.6231 927.9694 Lac-2 13C-B_3 644.4593 766.2744 546.6943 437.1765 493.7256 591.0785 544.6619 696.8015 Lac-2 13C-B_4 962.6344 782.2588 729.6486 543.3268 631.3475 610.0634 697.0375 703.6459 Lac-2 13C-B_5 1049.1903 992.0179 800.5709 602.2835 636.9287 682.9663 793.2417 889.0479 Lac-2 13C-B_6 132.6220 163.2930 84.2552 57.6259 73.3429 75.4261 83.4444 109.4985 Lac-2_2 1353.4665 1285.1226 1239.3850 1023.8333 1171.1969 1254.9846 1178.2705 1413.9726 Lac-2_3 1456.8928 1389.5894 1345.2918 1077.9888 1253.7535 1313.0432 1265.5034 1497.2259 Lac-2_4 420.1329 409.9833 383.9364 272.5415 381.1507 336.4220 345.6624 394.7842 Lac-3_1 2202.5357 1829.1992 1916.6288 1625.5916 1873.3038 1953.4383 1895.4799 2109.9916 Lac-3_2 1865.9012 1548.7399 1670.4984 1375.4786 1639.4717 1656.5480 1606.7728 1852.2996 Me-His A_1 225.3755 247.3231 159.9412 131.1164 168.4650 177.3980 188.1372 190.9181 Me-His B_1 249.3406 222.3446 157.2000 114.9627 153.0048 154.7726 167.1862 188.2471 Met-CH3_1 237.3662 221.1128 217.4230 160.7954 160.7954 83.3835 268.7809 232.4058 m-Ins-1_3_1 531.4863 554.9608 555.9567 487.3434 534.2558 536.9237 512.5028 732.6903 m-Ins-1_3_2 750.8666 543.2904 592.0882 703.5727 544.8736 584.8851 606.6683 715.4112 m-Ins-1_3_3 789.6557 792.0886 815.0227 641.1996 788.0808 817.9853 769.3789 1039.6747 m-Ins-1_3_4 999.7374 743.6196 797.4545 748.0039 789.9984 718.2956 959.0033 m-Ins-2?_1 493.5707 556.8048 554.6090 456.0644 502.4057 485.0139 519.4913 635.7461 m-Ins-2?_2 1481.5177 1259.7806 1343.0533 1117.1834 1238.9493 1299.4085 1257.0187 1653.2079 m-Ins-2?_3 690.5843 488.1527 557.9145 442.7911 510.8601 490.7564 605.2660 648.3829 NAD+-A1^_1 183.9794 164.5282 188.5325 138.7432 148.3563 151.3550 158.2853 178.2814 NAD+-A1^ 13C-A_1 40.8125 NAD+-A1^_2 154.4597 159.7862 154.7763 110.2871 121.3520 150.4722 142.2864 171.8082 NAD+-N1^_1 191.2062 177.7462 185.2986 141.8366 163.0790 167.0662 159.1410 189.7289 NAD+-N1^_2 198.0783 188.2134 179.6986 149.1027 136.6833 167.1460 165.4864 188.1675 NAD-N2_1 342.9137 342.8239 294.9736 274.2022 284.2354 304.6106 298.5631 344.5911 NAD-N6_1 183.6055 176.7818 152.9726 135.7082 163.8814 152.1202 168.2815 184.6192 NAD-N6_2 129.8028 151.7155 149.9884 106.7145 135.8693 152.4029 139.9068 157.3592 NADP-N2_1 104.2331 115.0109 103.1596 74.7225 102.1331 105.7418 104.8706 133.7068 P-Cho A_1 4766.1809 4704.9868 5292.7865 4246.1388 4726.8607 5028.0995 5003.2449 5325.8548 P-Cho B_1 149.2163 146.7626 138.3178 105.6219 142.8214 137.2126 129.6379 153.6216 P-Cho B_2 183.6305 193.5783 182.2794 134.8723 190.2509 176.5073 185.4302 201.2577 P-Cho B_3 655.2662 680.6937 846.1963 794.9274 727.2696 853.8260 712.7188 936.3513 P-Cho B_4 1002.9027 823.3213 1110.0682 818.8641 818.9855 800.0441 1042.6583 868.6957 P-Cho B_5 990.0465 994.9186 1023.7923 939.2790 1165.6300 1146.2823 1005.2681 1158.9714 P-Cho B_6 659.4266 531.7014 604.8037 485.0334 594.2996 631.2130 649.2051 791.9832 P-Cho B_7 748.2359 647.2298 840.8610 604.2175 674.8904 777.7647 737.1046 764.0056 P-Cho B_8 203.1577 227.9681 184.6687 238.7590 198.2191 211.7347 212.0466 214.4548 P-Cho B_9 98.4760 87.0076 108.5924 76.5716 125.0112 94.1190 97.0134 103.2872 Phe-2_6_1 290.2190 286.2566 195.9513 173.7349 212.4856 205.0520 221.1135 225.7335 Phe-2_6_2 231.2961 221.3946 183.8980 146.1235 174.9243 169.1977 173.3644 208.6997 Phe-3_5_1 180.0401 184.3813 139.9112 115.1727 141.0938 139.2306 123.3560 166.3127 Phe-3_5_2 232.7319 230.8362 179.9611 135.3822 164.2320 182.1358 166.0660 201.9502 Phe-3_5_3 74.1565 78.3133 58.8953 49.1863 54.4451 54.6563 56.6442 73.5573 Pro-4A_1 15.2061 19.6189 166.2589 97.3147 142.6077 174.9481 168.3806 242.6386 Pro-4A_2 148.3547 144.9791 86.8403 68.2087 79.7977 126.8483 95.6061 152.2120 Pro-4A_3 83.2620 93.9735 475.8671 375.8205 426.4256 477.3111 436.5202 557.6422 Pro-4A_4 633.3954 540.0706 107.6180 84.1752 92.6231 100.9270 105.8929 122.2248 Pro-4A_5 141.2891 136.5660 Ser-3_1 164.7911 33.7140 220.9061 89.8722 191.4082 344.5107 143.9135 160.7596 Ser-3_2 206.5606 64.5945 210.0023 103.4905 20.0208 162.6438 77.8314 88.5732 Ser-3_3 130.4525 170.1249 104.1758 125.2208 186.7491 135.0613 127.3916 98.0296 Ser-3_4 124.2024 129.1304 100.0093 75.5290 82.4653 85.1771 69.6255 63.9848 Succinate-2_3_1 40.9294 43.8592 9.8114 8.9274 11.5272 9.1815 6.5658 9.6493 Tau-1 (SCH2)_1 720.7784 736.0859 1047.5731 581.5644 709.3449 1077.7636 678.8442 1111.9250 Tau-1 (SCH2)_2 2050.3020 2090.4178 2333.5682 1875.7129 2078.3351 2256.5117 2177.7770 2611.8521 Tau-1 (SCH2)_3 1074.2493 1095.0690 1305.3765 1017.1810 1037.4032 1267.2204 1295.7255 1468.7942 Tau-2 (NCH2)_1 1215.8502 1208.2955 1211.5813 953.8233 1136.1977 1271.6256 1150.2659 1341.3736 Tau-2 (NCH2)_2 2125.8683 2038.7946 2206.5543 1786.6344 1920.1858 2073.0156 2033.3103 2376.4896 Tau-2 (NCH2)_3 927.9187 825.2373 952.9574 770.0023 804.3405 870.5783 818.8154 1020.1532 Tris_1 955.1748 974.1036 921.1073 834.3742 858.3931 864.4539 889.8911 893.1698 Trp-4_1 66.2295 63.9289 53.0455 51.0799 44.5578 45.1610 50.8821 60.8570 Trp-4_2 65.7558 64.1712 47.6645 41.0168 38.9856 45.5372 34.2635 38.4416 Tyr-2_6_1 294.7183 282.9763 227.1087 194.7356 213.7627 223.8261 219.9721 251.9409 Tyr-2_6_2 260.0835 275.4285 200.2697 153.4415 167.7275 191.6471 178.8839 204.2376 Tyr-3_5_1 224.7384 243.9276 195.0527 161.1534 171.5171 187.5581 196.5072 199.2304 Tyr-3_5_2 219.3170 198.1847 197.8569 142.6206 174.8442 182.5620 166.7186 167.5608 UDP-GlcNAc-G1_1 19.3767 30.9436 27.3361 30.7428 39.9158 31.3297 34.0803 36.9348 UDP-GlcNAc-G1_2 25.4646 20.1213 45.6665 18.2493 25.9197 24.0444 49.1741 42.4230 UDP-GlcNAc-G1_3 29.2232 16.0280 22.7950 28.4718 33.7679 50.0704 40.1105 43.0207 UDP-GlcNAc-G1_4 34.9734 43.4580 35.7849 17.6926 28.7762 31.4767 31.8092 25.3448 UXP-1^_1 206.8778 272.0687 254.7898 199.2144 196.3977 290.2955 136.6896 346.9099 UXP-1^_2 247.2589 1658.3172 292.3923 1306.6309 1513.6084 1383.9753 1709.9949 UXP-1^_3 273.3863 UXP-5_1 156.2613 188.7103 184.2282 168.2415 95.3270 163.2275 127.8645 196.3238 UXP-5_2 159.6445 264.6184 29.2875 46.7048 19.5045 23.3553 13.4406 33.9140 UXP-6_1 54.9697 49.7143 31.9015 29.9114 27.9246 52.1339 39.0847 64.0948 UXP-6 13C-A_1 131.7006 111.8065 101.1828 72.1965 103.7386 90.8739 90.2618 97.5555 UXP-6 13C-A_2 100.2989 106.4627 75.3303 59.5391 334.7097 75.1675 83.6942 109.5650 UXP-6_2 56.4617 50.4539 28.7029 29.6405 31.0811 57.0293 44.3014 62.9217 Val-B_1 351.4354 356.6903 293.0569 227.1153 279.9730 294.0968 286.4846 336.0525 Val-B_2 363.2644 343.8720 280.9289 218.1428 267.9078 282.9462 273.4139 304.8751 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Ace-2_1 aGlc_1 aGlc_2 Ala-3_1 Ala-3_2 Asp-3a_1 Asp-3a_2 Asp-3a_3 Asp-3a_4 Asp-3b_1 Asp-3b_2 Asp-3b_3 Asp-3b_4 AXP-2_1 bGlc_1 bGlc 13C-B_1 bGlc 13C-B_2 bGlc 13C-B_3 bGlc 13C-B_4 bGlc 13C-B_5 bGlc_2 bOH-butyrate_1 bOH-butyrate_2 Creat_1 Creat-P_1 CXP-6_1 Cys-3-GSH_1 Cys-3-GSH_2 Cys-3-GSH_3 Cys-3-GSH_4 Cys-3-GSH_5 Cys-3-GSH_6 Cys-3-GSH_7 DSS_1 For_1 Fum_1 Gln-4_1 Gln-4_2 Gln-4_3 Gln-4_4 Gln+Glu-2_1 Gln+Glu-2_2 Gln+Glu-2_3 Gln+Glu-2_4 Gln+Glu-2_5 Gln+Glu-2_6 Gln+Glu-2_7 Gln+Glu-2_8 Glu-3-a_1 Glu-3-a_2 Glu-3-a_3 Glu-3-a_4 Glu-3-a_5 Glu-3-a_6 Glu-3-b_1 Glu-3-b_10 Glu-3-b_2 Glu-3-b_3 Glu-3-b_4 Glu-3-b_5 Glu-3-b_6 Glu-3-b_7 Glu-3-b_8 Glu-3-b_9 Glu-4_1 Glu-4_2 Glu-4_3 Glu-4_4 Glu-4_5 Glu-4_6 Glu-4_7 Glu-4_8 Glu-4_9 Gly_1 Glyco 13C-B_1 Glyco 13C-B_2 Glyco 13C-B_3 Glyco 13C-B_4 Glycogen_1 Glycogen_2 Glycogen_3 Glycogen_4 Glycogen_5 Glycogen_6 GSH_1 GSH_2 GSH_3 GSH_4 GSH+GSSG-3_1 GSH+GSSG-3_2 GSH+GSSG-3_3 GSH+GSSG-3_4 GSH+GSSG-4_1 GSH+GSSG-4_2 GSH+GSSG-4_3 GSH+GSSG-4_4 GSH+GSSG-4_5 GSH+GSSG-4_6 GSH+GSSG-4_7 GSH+GSSG-4_8 Ile_1 Ile_2 Itaconate-3_1 Lac-2_1 Lac-2 13C-B_1 Lac-2 13C-B_2 Lac-2 13C-B_3 Lac-2 13C-B_4 Lac-2 13C-B_5 Lac-2 13C-B_6 Lac-2_2 Lac-2_3 Lac-2_4 Lac-3_1 Lac-3_2 Me-His A_1 Me-His B_1 Met-CH3_1 m-Ins-1,3_1 m-Ins-1,3_2 m-Ins-1,3_3 m-Ins-1,3_4 m-Ins-2?_1 m-Ins-2?_2 m-Ins-2?_3 NAD+-A1'_1 NAD+-A1' 13C-A_1 NAD+-A1'_2 NAD+-N1'_1 NAD+-N1'_2 NAD-N2_1 NAD-N6_1 NAD-N6_2 NADP-N2_1 P-Cho A_1 P-Cho B_1 P-Cho B_2 P-Cho B_3 P-Cho B_4 P-Cho B_5 P-Cho B_6 P-Cho B_7 P-Cho B_8 P-Cho B_9 Phe-2,6_1 Phe-2,6_2 Phe-3,5_1 Phe-3,5_2 Phe-3,5_3 Pro-4A_1 Pro-4A_2 Pro-4A_3 Pro-4A_4 Pro-4A_5 Ser-3_1 Ser-3_2 Ser-3_3 Ser-3_4 Succinate-2,3_1 Tau-1 (SCH2)_1 Tau-1 (SCH2)_2 Tau-1 (SCH2)_3 Tau-2 (NCH2)_1 Tau-2 (NCH2)_2 Tau-2 (NCH2)_3 Tris_1 Trp-4_1 Trp-4_2 Tyr-2,6_1 Tyr-2,6_2 Tyr-3,5_1 Tyr-3,5_2 UDP-GlcNAc-G1_1 UDP-GlcNAc-G1_2 UDP-GlcNAc-G1_3 UDP-GlcNAc-G1_4 UXP-1'_1 UXP-1'_2 UXP-1'_3 UXP-5_1 UXP-5_2 UXP-6_1 UXP-6 13C-A_1 UXP-6 13C-A_2 UXP-6_2 Val-B_1 Val-B_2 METABOLITES_END #END