#METABOLOMICS WORKBENCH huntermoseley_20190130_193800 DATATRACK_ID:1613 STUDY_ID:ST001129 ANALYSIS_ID:AN001866 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 (part III) ST:STUDY_TYPE isotope tracer ST:STUDY_SUMMARY Determine the effect of knocking down P4HA1 in the MDA231 cell line (including ST:STUDY_SUMMARY alterations to metabolic pathways).Control versus knockdown 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 2019-01-30 #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_12CGlc_shCTL_rep1-cells-polar_NMR_A protocol.id:12CGlc_shCTL lineage_1=1_MDA231_12CGlc_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.2778; plate_with_media_weight%units=g; replicate=1; lineage_2=1_MDA231_12CGlc_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage1']; replicate=1; replicate%type=analytical; sample_split_ratio=0.3314398469265725; type=polar; weight=0.5542999999999998; weight%units=g; lineage_4=1_MDA231_12CGlc_shCTL_rep1-cells-protein; dry_weight=0.00039999999999995595; dry_weight%units=g; protein_weight=0.3296; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A protocol.id:12CGlc_shP4HA1 lineage_1=4_MDA231_12CGlc_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.3624; plate_with_media_weight%units=g; replicate=1; lineage_2=4_MDA231_12CGlc_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage4']; replicate=1; replicate%type=analytical; sample_split_ratio=0.31238390092879265; type=polar; weight=0.5045000000000002; weight%units=g; lineage_4=4_MDA231_12CGlc_shP4HA1_rep1-cells-protein; dry_weight=0.000700000000000145; dry_weight%units=g; protein_weight=0.5268; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A protocol.id:13CGlc_shCTL lineage_1=2_MDA231_13CGlc_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.2007; plate_with_media_weight%units=g; replicate=1; lineage_2=2_MDA231_13CGlc_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage2']; replicate=1; replicate%type=analytical; sample_split_ratio=0.3151500571359835; type=polar; weight=0.524; weight%units=g; lineage_4=2_MDA231_13CGlc_shCTL_rep1-cells-protein; dry_weight=0.00039999999999995595; dry_weight%units=g; protein_weight=0.2752; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A protocol.id:13CGlc_shCTL lineage_1=3_MDA231_13CGlc_shCTL_rep2; cell_type=MDA231; plate_with_media_weight=19.2521; plate_with_media_weight%units=g; replicate=2; lineage_2=3_MDA231_13CGlc_shCTL_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage3']; replicate=1; replicate%type=analytical; sample_split_ratio=0.31763800047382157; type=polar; weight=0.5363; weight%units=g; lineage_4=3_MDA231_13CGlc_shCTL_rep2-cells-protein; dry_weight=0.000500000000000167; dry_weight%units=g; protein_weight=0.35200000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A protocol.id:13CGlc_shP4HA1 lineage_1=5_MDA231_13CGlc_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.0997; plate_with_media_weight%units=g; replicate=1; lineage_2=5_MDA231_13CGlc_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage5']; replicate=1; replicate%type=analytical; sample_split_ratio=0.31159147869674186; type=polar; weight=0.4973000000000001; weight%units=g; lineage_4=5_MDA231_13CGlc_shP4HA1_rep1-cells-protein; dry_weight=0.0006999999999999229; dry_weight%units=g; protein_weight=0.48300000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein SUBJECT_SAMPLE_FACTORS - 6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A protocol.id:13CGlc_shP4HA1 lineage_1=6_MDA231_13CGlc_shP4HA1_rep2; cell_type=MDA231; plate_with_media_weight=19.595; plate_with_media_weight%units=g; replicate=2; lineage_2=6_MDA231_13CGlc_shP4HA1_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage6']; replicate=1; replicate%type=analytical; sample_split_ratio=0.29163071613459896; type=polar; weight=0.47320000000000007; weight%units=g; lineage_4=6_MDA231_13CGlc_shP4HA1_rep2-cells-protein; dry_weight=0.0005999999999999339; dry_weight%units=g; protein_weight=0.45480000000000004; 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 glucose and infected with empty vector. Cells grown in TR:TREATMENT_SUMMARY unlabeled glucose and infected with shP4HA1 lentivirus. Cells grown in labeled TR:TREATMENT_SUMMARY glucose and infected with empty vector. Cells grown in labeled glucose and TR:TREATMENT_SUMMARY infected with shP4HA1 lentivirus. TR:TREATMENT_PROTOCOL_ID 12CGlc_shCTL 12CGlc_shP4HA1 13CGlc_shCTL 13CGlc_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_12CGlc_shCTL_rep1-cells-polar_NMR_A 4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A 2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A 3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A 5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A 6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A Factors protocol.id:12CGlc_shCTL protocol.id:12CGlc_shP4HA1 protocol.id:13CGlc_shCTL protocol.id:13CGlc_shCTL protocol.id:13CGlc_shP4HA1 protocol.id:13CGlc_shP4HA1 Ace-2_1 137.0072 248.2342 118.1431 96.0115 132.1405 184.7664 aGlc_1 232.2848 315.7009 323.8127 aGlc 13C-A_1 289.6299 aGlc 13C-B_1 469.2647 927.1753 578.8700 1677.3098 aGlc 13C-B_2 276.8650 aGlc_2 289.4088 341.2392 294.1864 Ala-3_1 81.8188 122.5996 38.3582 40.3952 59.7770 55.2273 Ala-3_2 83.3707 110.0681 41.4996 40.6928 58.0282 54.3117 AXP-1^_1 44.5131 951.0732 7.9975 AXP-1^ 13C-B_1 2.5961 31.1250 264.1074 394.5543 AXP-1^_2 76.2934 36.9803 AXP-1^_3 45.4828 16.0903 AXP-1^_4 141.3528 AXP-2_1 915.7543 1071.2940 889.9835 930.4583 1187.4675 1100.7733 bGlc_1 161.3713 234.7293 bGlc 13C-A_1 164.7374 216.1520 655.9307 533.1378 bGlc 13C-A_2 1573.3040 116.1837 726.6522 836.7107 bGlc 13C-A_3 479.0692 663.2426 424.6202 532.8987 bGlc 13C-A_4 2414.6008 326.9437 bGlc_2 185.2081 241.1856 Creat_1 97.8012 155.2165 52.2948 58.8411 101.1926 97.4994 Creat-P_1 50.4389 88.8210 34.4391 35.2999 76.1963 71.1728 CXP-6_1 233.8264 200.4856 163.8111 169.1208 194.5820 170.2859 DSS_1 3536.0249 3283.1787 3471.1998 3198.3285 2834.2995 3111.8565 For_1 593.5811 684.4471 535.8185 519.0449 521.5455 538.6981 Fum_1 61.5888 101.6029 41.0377 33.3803 63.6394 55.9751 Gln-3_1 491.7449 240.2484 347.9640 448.7848 649.8988 394.9696 Gln-3_2 58.0419 1288.1077 31.9097 3015.3422 16.8598 Gln-3_3 319.7743 Gln-4_1 118.9035 119.4018 134.4622 177.2321 186.6301 185.8644 Gln-4_2 328.8049 353.6309 449.4543 532.0118 615.3942 587.0339 Gln-4_3 292.7802 334.8459 424.3355 500.8283 663.0490 608.7087 Gln-4_4 79.3111 89.3268 124.0273 133.3749 204.9917 156.9299 Gln+Glu-2_1 215.0750 227.8487 95.9755 142.1594 182.3270 136.6242 Gln+Glu-2_10 124.4029 6.2795 Gln+Glu-2_2 170.4016 169.1522 106.5513 19.3450 139.5873 129.9037 Gln+Glu-2_3 296.1935 365.6461 146.6121 121.2812 210.9715 175.3609 Gln+Glu-2_4 434.1412 420.9838 73.0875 144.8907 108.1707 141.0349 Gln+Glu-2_5 1172.0959 179.0878 235.5450 105.9331 288.2252 255.2590 Gln+Glu-2_6 300.0782 1077.6331 203.5897 256.5939 263.7409 252.3442 Gln+Glu-2_7 438.5387 879.7475 339.6092 658.5191 651.7050 Gln+Glu-2_8 69.2549 212.6547 873.0637 262.4449 172.5677 Gln+Glu-2_9 110.4274 112.8435 315.0841 212.7865 233.4627 Glu-3-a_1 235.6616 477.4023 74.6701 120.4706 166.5985 188.0856 Glu-3-a_10 350.4635 271.4820 513.9088 Glu-3-a_11 462.2655 36.5255 Glu-3-a_12 55.2013 205.2850 Glu-3-a_13 181.5084 Glu-3-a_2 163.7932 762.1923 360.9326 30.9030 30.4807 41.9355 Glu-3-a_3 627.3215 267.3666 498.4169 114.9697 644.6570 453.6951 Glu-3-a_4 820.4366 864.4349 424.0345 47.8000 695.1492 223.8404 Glu-3-a_5 396.2646 100.3405 488.6530 266.0241 868.0821 665.0210 Glu-3-a_6 572.0380 458.1845 338.4538 735.5497 790.0431 137.9867 Glu-3-a_7 254.1032 189.4637 625.3902 415.2162 368.6697 Glu-3-a_8 635.3769 326.2179 73.1079 355.6959 Glu-3-a_9 101.5457 322.7140 293.9230 331.8588 Glu-3-b_1 71.8931 126.3133 90.1839 92.4606 83.4858 65.7404 Glu-3-b_2 291.2664 183.9922 25.0842 61.0848 335.3288 82.4341 Glu-3-b_3 258.8480 270.0440 184.8090 485.6649 260.7767 343.2241 Glu-3-b_4 316.5242 272.4942 164.8778 352.3581 363.0109 212.0045 Glu-3-b_5 260.8741 590.3686 216.2050 332.2314 304.1195 310.7449 Glu-3-b_6 319.0098 371.0015 285.9488 376.3207 330.4833 307.9573 Glu-3-b_7 233.7466 305.8948 Glu-4_1 399.3298 502.2811 22.8451 23.9751 330.1562 317.3357 Glu-4_2 325.8582 449.8613 26.9022 36.7747 294.7814 264.8453 Glu-4_3 342.9546 492.6914 221.0212 241.7038 303.9575 313.2416 Glu-4_4 272.4528 328.5266 202.8009 269.3710 235.7154 174.2782 Glu-4_5 635.8027 1040.0181 187.2527 214.0123 706.8586 592.6740 Glu-4_6 283.0250 355.0793 147.6956 156.3496 235.2713 212.8996 Glu-4_7 285.1021 431.4197 422.1566 445.2862 291.0210 242.3617 Glu-4_8 144.5478 186.7718 Glu-4_9 181.7128 209.7221 Gly_1 538.2962 689.6996 332.0527 911.6600 514.3698 469.8040 GSH_1 206.7817 303.8148 148.2374 163.1481 166.9225 127.5480 GSH_2 631.7738 476.6623 443.8454 503.7783 384.0455 417.0034 GSH_3 176.5107 209.3769 132.9350 160.1893 92.7917 114.1678 GSH+GSSG-3_1 355.5703 57.7939 202.9223 249.9582 144.9497 43.6804 GSH+GSSG-3_2 560.3735 552.5784 271.5742 405.7832 204.5583 253.8716 GSH+GSSG-3_3 696.7590 541.6267 504.2791 488.9143 341.3075 283.0563 GSH+GSSG-3_4 358.8895 179.7505 226.0410 141.2767 89.1469 55.5215 GSH+GSSG-3_5 177.7861 GSH+GSSG-4_1 31.7778 33.9550 22.0296 22.9782 16.5798 14.1766 GSH+GSSG-4_10 17.6870 GSH+GSSG-4_2 90.6448 3.8277 51.7686 62.7638 40.5416 42.6703 GSH+GSSG-4_3 22.7044 75.9677 54.7667 37.5200 23.7130 28.6110 GSH+GSSG-4_4 255.4562 29.0946 117.0978 147.2685 124.2714 112.3418 GSH+GSSG-4_5 34.7186 205.5777 25.4634 29.9796 41.7231 43.2593 GSH+GSSG-4_6 231.2639 46.5128 117.1646 128.0787 97.6824 87.0912 GSH+GSSG-4_7 51.1600 181.6876 36.3721 43.4809 49.2963 34.6916 GSH+GSSG-4_8 77.7828 55.0484 49.3062 55.1785 48.9942 43.4333 GSH+GSSG-4_9 19.3240 70.9984 10.5032 14.3484 14.3853 9.4719 Ile_1 79.7287 92.3924 58.1126 68.0768 82.2027 58.6249 Ile_2 80.5858 91.0865 57.5909 71.4573 79.8067 71.8208 Itaconate-3_1 353.4243 332.6525 65.8756 69.8868 83.3892 64.3115 Lac13C-A_1 517.8021 466.2498 524.8485 451.1861 Lac13C-A_2 913.6857 945.7868 1352.2621 1146.7960 Lac13C-A_3 255.9563 320.5525 505.2422 434.7012 Lac13C-A_4 294.7520 350.0261 470.4489 405.8441 Lac13C-A_5 760.0063 829.9681 1284.7788 1065.7510 Lac13C-A_6 323.6075 452.9228 593.9230 449.2834 Lac13C-B_1 448.8310 370.6563 435.2225 462.3505 Lac13C-B_2 676.6278 743.7980 1122.3360 936.0091 Lac13C-B_3 310.2898 376.8066 564.8101 472.8469 Lac13C-B_4 306.4582 344.5392 494.9451 413.6788 Lac13C-B_5 707.4507 773.8208 1177.0915 965.2921 Lac13C-B_6 381.2505 335.2052 553.6842 420.1212 Lac-2_1 607.1019 745.9078 55.8994 88.1912 111.9390 100.2920 Lac-2_2 1866.3468 2386.2166 210.3143 246.6999 371.0334 323.0806 Lac-2_3 2137.0963 2725.7386 159.8954 174.8018 267.8540 218.7277 Lac-2_4 413.4833 804.4787 107.1916 108.9273 175.4246 123.8458 Lac-3_1 3091.9276 3621.2293 445.5016 409.4828 674.9817 518.3011 Lac-3_2 2559.9585 3519.6218 334.4310 376.0873 608.0353 472.1484 Me-His A_1 53.9968 62.7291 49.2716 48.4732 57.4454 52.8354 m-Ins-1_3_1 107.2024 384.9336 45.0022 62.0041 314.4654 277.2851 m-Ins-1_3_2 119.6427 363.6828 65.2470 78.5246 298.8126 252.4981 m-Ins-1_3_3 212.1281 637.7608 66.1850 85.0985 357.7053 360.6570 m-Ins-1_3_4 144.8840 604.9182 62.4023 57.9977 405.1389 367.6293 m-Ins-2?_1 76.3366 345.6983 47.3775 60.9693 272.0542 296.6818 m-Ins-2?_2 283.0778 1071.5837 171.1615 184.7557 801.2179 697.5748 m-Ins-2?_3 83.0271 388.7472 57.7569 78.2034 392.2885 318.7855 NAD+-A1^_1 108.7439 129.0400 26.2718 38.3906 42.3914 30.4434 NAD+-A1^ 13C-A_1 58.3466 49.1717 52.7751 62.1793 NAD+-A1^ 13C-B_1 167.2674 28.5826 54.4038 NAD+-A1^_2 86.3879 100.8566 30.0516 27.4539 43.9346 42.6861 NAD+-N1^_1 175.5023 154.9974 21.3175 21.3175 21.3175 21.3175 NAD+-N1^ 13C-A_1 75.8334 112.5691 218.2218 174.1900 NAD+-N1^ 13C-B_1 120.7613 135.3475 164.3618 61.9640 NAD+-N1^_2 148.1494 135.6710 12.5568 12.5568 12.5568 12.5568 NAD-N2_1 230.0881 231.6341 173.3815 213.7210 253.9304 208.4273 NAD-N6_1 117.3686 111.0481 108.1391 142.3183 201.4054 140.0451 NAD-N6_2 99.1529 127.6065 183.8258 68.1007 194.7536 111.8491 NADP-N2_1 3.9658 61.5221 8.8091 5.6514 81.1079 85.5760 P-Cho A_1 5910.1003 5772.5519 4592.9063 5339.8695 5692.0144 5126.9067 P-Cho B_1 230.7564 233.8059 154.9863 203.3767 184.0097 206.2888 P-Cho B_2 284.7587 207.3453 274.5849 293.8608 280.3566 287.5510 P-Cho B_3 929.4191 927.8414 745.9676 816.4465 980.1610 815.1372 P-Cho B_4 1057.2026 1044.8466 786.1585 919.3449 845.2904 918.0301 P-Cho B_5 1093.9084 1082.0285 1069.2991 1126.1541 1229.8275 966.2556 P-Cho B_6 901.2698 899.0650 641.9391 863.2490 903.0945 853.9850 P-Cho B_7 905.2479 988.8002 738.3630 801.0559 966.9523 791.1104 P-Cho B_8 204.9930 244.5208 279.5325 289.2549 291.5752 253.0082 P-Cho B_9 201.5382 208.2810 138.3009 165.3386 235.9390 145.9128 Phe-2_6_1 84.1494 84.2920 63.2726 77.4283 68.6533 66.8333 Phe-2_6_2 45.5938 39.1739 42.6343 37.1544 47.3435 42.7732 Phe-3_5_1 40.9366 40.8334 27.0349 35.2910 34.9641 37.8033 Phe-3_5_2 54.1102 62.3827 31.0902 45.2738 50.9397 49.2499 Phe-3_5_3 16.0085 17.4021 2.2993 13.9752 10.9953 16.3273 pyruvate-3_1 45.3651 45.3651 30.0851 45.3651 45.3651 35.3019 pyruvate-3_2 45.3651 Succinate-2_3_1 110.5920 112.2555 38.9179 35.4965 48.8554 45.0271 Tau-1 (SCH2)_1 614.6603 761.6109 415.0954 475.6104 597.0058 576.4298 Tau-1 (SCH2)_2 1435.9353 2064.6449 791.7194 916.1732 1462.6497 1251.3795 Tau-1 (SCH2)_3 752.7151 1024.0966 437.4901 508.6239 722.1856 651.9103 Tau-2 (NCH2)_1 891.8113 1188.7449 460.0495 545.1358 782.0618 718.8195 Tau-2 (NCH2)_2 1344.0928 1887.4031 776.4480 939.1537 1354.9362 1197.1442 Tau-2 (NCH2)_3 591.0440 870.8845 389.0845 429.1385 634.8957 537.5230 Tris_1 1104.6242 1031.2291 1113.4417 1173.0165 1221.5035 927.8524 Trp-4_1 4.6406 Trp-4_2 2.5471 Tyr-2_6_1 80.9045 70.0574 47.3239 47.9995 56.0851 48.0281 Tyr-2_6_2 74.8249 72.3711 47.1658 51.4505 57.7158 48.2353 Tyr-3_5_1 57.9710 57.2011 33.9757 52.9887 56.2296 49.6177 Tyr-3_5_2 66.9855 68.0391 44.2721 34.9731 58.0713 39.4762 UXP-1^_1 485.1669 134.8217 55.9527 54.5398 67.9278 54.5370 UXP-1^ 13C-A_1 266.6384 500.0063 410.9338 403.5306 UXP-1^ 13C-B_1 288.9171 320.3260 444.0985 347.2299 UXP-1^_2 147.7291 UXP-1^_3 436.5718 UXP-5_1 36.1188 71.6668 32.4222 37.8555 36.7193 30.4988 UXP-5_2 71.2143 65.2863 23.4947 33.4463 29.3362 35.3838 UXP-5_3 35.8057 90.4662 39.2228 51.2657 46.8971 UXP-6_1 14.2427 14.2427 14.2427 20.5138 14.2427 14.2427 UXP-6_2 19.4929 19.4929 22.2910 29.4074 19.4929 19.4929 Val-B_1 103.4584 104.8027 65.6107 74.6304 87.9788 79.6266 Val-B_2 101.1906 100.9807 65.8065 74.0506 89.9079 83.3826 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 13C-A_1 aGlc 13C-B_1 aGlc 13C-B_2 aGlc_2 Ala-3_1 Ala-3_2 AXP-1'_1 AXP-1' 13C-B_1 AXP-1'_2 AXP-1'_3 AXP-1'_4 AXP-2_1 bGlc_1 bGlc 13C-A_1 bGlc 13C-A_2 bGlc 13C-A_3 bGlc 13C-A_4 bGlc_2 Creat_1 Creat-P_1 CXP-6_1 DSS_1 For_1 Fum_1 Gln-3_1 Gln-3_2 Gln-3_3 Gln-4_1 Gln-4_2 Gln-4_3 Gln-4_4 Gln+Glu-2_1 Gln+Glu-2_10 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 Gln+Glu-2_9 Glu-3-a_1 Glu-3-a_10 Glu-3-a_11 Glu-3-a_12 Glu-3-a_13 Glu-3-a_2 Glu-3-a_3 Glu-3-a_4 Glu-3-a_5 Glu-3-a_6 Glu-3-a_7 Glu-3-a_8 Glu-3-a_9 Glu-3-b_1 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-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 GSH_1 GSH_2 GSH_3 GSH+GSSG-3_1 GSH+GSSG-3_2 GSH+GSSG-3_3 GSH+GSSG-3_4 GSH+GSSG-3_5 GSH+GSSG-4_1 GSH+GSSG-4_10 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 GSH+GSSG-4_9 Ile_1 Ile_2 Itaconate-3_1 Lac13C-A_1 Lac13C-A_2 Lac13C-A_3 Lac13C-A_4 Lac13C-A_5 Lac13C-A_6 Lac13C-B_1 Lac13C-B_2 Lac13C-B_3 Lac13C-B_4 Lac13C-B_5 Lac13C-B_6 Lac-2_1 Lac-2_2 Lac-2_3 Lac-2_4 Lac-3_1 Lac-3_2 Me-His A_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' 13C-B_1 NAD+-A1'_2 NAD+-N1'_1 NAD+-N1' 13C-A_1 NAD+-N1' 13C-B_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 pyruvate-3_1 pyruvate-3_2 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 UXP-1'_1 UXP-1' 13C-A_1 UXP-1' 13C-B_1 UXP-1'_2 UXP-1'_3 UXP-5_1 UXP-5_2 UXP-5_3 UXP-6_1 UXP-6_2 Val-B_1 Val-B_2 METABOLITES_END #END