#METABOLOMICS WORKBENCH STUDY_ID:ST000282 ANALYSIS_ID:AN000449 PROJECT_ID:PR000224 VERSION 1 CREATED_ON 01-15-2019 #PROJECT PR:PROJECT_TITLE 13C mass isotopomer analysis PR:PROJECT_SUMMARY Pilot studies before designing future experiments PR:INSTITUTE University of Michigan PR:DEPARTMENT Internal Medicine PR:LABORATORY Merajver Lab PR:LAST_NAME Merajver PR:FIRST_NAME Sophia PR:ADDRESS University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105 PR:EMAIL smerajve@med.umich.edu PR:PHONE (734)936-6884 PR:DOI http://dx.doi.org/10.21228/M8K599 #STUDY ST:STUDY_TITLE Pilot Study 13C flux effects when RhoC or RhoA perturbed (13C BCs) ST:STUDY_TYPE 13C mass isotopomer analysis (flux studies) ST:STUDY_SUMMARY Rho-GTPases are small GTP-binding proteins that contribute to the ST:STUDY_SUMMARY epithelial-to-mesenchymal transition by regulating several cellular processes ST:STUDY_SUMMARY including organization of the actin cytoskeleton, cell motility, transcription, ST:STUDY_SUMMARY and cell proliferation. Overexpression of RhoC-GTPases (RhoC) in breast cancer ST:STUDY_SUMMARY has been implicated in poor disease prognosis due to increased cancer cells ST:STUDY_SUMMARY invasion, migration, and motility, which warranted its consideration as a ST:STUDY_SUMMARY therapeutic target for inhibiting breast cancer metastasis. Using silencing RNA ST:STUDY_SUMMARY (siRNA) molecules to knockdown RhoC expression is a promising approach to ST:STUDY_SUMMARY inhibit breast cancer metastases. ST:INSTITUTE University of Michigan ST:DEPARTMENT Internal Medicine ST:LABORATORY Merajver Lab ST:LAST_NAME Wynn ST:FIRST_NAME Michelle ST:ADDRESS University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105 ST:EMAIL mlwynn@umich.edu ST:PHONE 734-647-3408 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - S00017282 Cell line:MCF10A | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017283 Cell line:MCF10A | 13C Label:Glutamine | RhoC overexpression:yes | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017284 Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017287 Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:yes SUBJECT_SAMPLE_FACTORS - S00017286 Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:yes | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017285 Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:yes | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017293 Cell line:SUM149 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017295 Cell line:SUM149 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017294 Cell line:SUM149 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:yes SUBJECT_SAMPLE_FACTORS - S00017288 Cell line:SUM149 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017290 Cell line:SUM149 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017289 Cell line:SUM149 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:yes SUBJECT_SAMPLE_FACTORS - S00017296 Cell line:SUM190 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017297 Cell line:SUM190 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:yes | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017291 Cell line:SUM190 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no SUBJECT_SAMPLE_FACTORS - S00017292 Cell line:SUM190 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:yes | RhoC drug:no #COLLECTION CO:SAMPLE_TYPE Cell Line CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_PROTOCOL_FILENAME Fluxomics_analysis_protocol-2015-03-11.docx SP:SAMPLEPREP_SUMMARY - #CHROMATOGRAPHY CH:METHODS_ID AQM010 CH:METHODS_FILENAME QTOF-002-HILIC-35min-1mm.m.zip CH:INSTRUMENT_NAME Agilent 1260 CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 1mm, 3um) CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME MRC2 (University of Michigan) AN:ANALYSIS_TYPE MS AN:ACQUISITION_PARAMETERS_FILE QTOF-002-HILIC-35min-1mm.m.zip AN:PROCESSING_PARAMETERS_FILE EX00403-flux-MassHunterQuant-GlyTCA-DataAnalysis-LCMS-Method.m.zip #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area MS_METABOLITE_DATA_START Samples S00017282 S00017283 S00017284 S00017287 S00017286 S00017285 S00017293 S00017295 S00017294 S00017288 S00017290 S00017289 S00017296 S00017297 S00017291 S00017292 Factors Cell line:MCF10A | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:MCF10A | 13C Label:Glutamine | RhoC overexpression:yes | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:yes Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:yes | RhoC drug:no Cell line:MDA-MB-231 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:yes | RhoC knockdown:no | RhoC drug:no Cell line:SUM149 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:SUM149 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:SUM149 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:yes Cell line:SUM149 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:SUM149 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:SUM149 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:yes Cell line:SUM190 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:SUM190 | 13C Label:Glucose | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:yes | RhoC drug:no Cell line:SUM190 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:no | RhoC drug:no Cell line:SUM190 | 13C Label:Glutamine | RhoC overexpression:no | RhoA knockdown:no | RhoC knockdown:yes | RhoC drug:no 2 or 3-phosphoglycerate_13C_1 128.3716 738.3317 22.0651 357.2985 1194.7312 479.6353 462.2527 351.7525 1229.0546 326.4384 466.0905 1219.3890 677.6905 2 or 3-phosphoglycerate_13C_2 460.5259 1598.9509 736.3183 3822.3302 7148.8749 435.5236 1090.0767 991.7242 875.4577 645.2158 2 or 3-phosphoglycerate_13C_3 2519.6031 1673.0294 1677.8409 1545.5964 1760.3711 117170.5933 109014.9003 42171.0613 9479.1279 1224.6917 1639.3914 31559.4345 8948.1764 9539.7364 2107.8647 2 or 3-phosphoglycerate_2PG/3PG 103214.4505 35188.9324 86524.7256 53821.1345 238443.9075 135127.8733 36645.6222 39108.3310 24628.0553 112980.8949 181014.7514 21825.6565 18841.8103 12978.7951 99701.5899 31018.3969 3-Glycerophosphate 12391.2565 4570.2659 8902.6245 4215.5562 22664.4415 9460.7484 35637.6203 27896.1453 33607.0759 60327.4062 68668.0502 80384.0444 8522.9999 4510.5044 19380.7354 8139.2859 3-Glycerophosphate_13C_1 1249.5995 515.1450 121.7788 285.5716 676.1146 347.0895 16112.0826 16389.6395 890.4760 770.2932 455.9269 2544.0714 4665.8989 2104.5280 380.6033 239.4255 3-Glycerophosphate_13C_2 137.2219 3-Glycerophosphate_13C_3 3-phosphoglyceraldehyde 11343.4631 6670.1717 2545.1468 5968.8300 16957.8636 4299.1674 2520.7679 2271.2397 2247.7085 5904.7135 6129.7649 3005.0410 1971.5219 1095.0762 2752.1655 1578.3134 3-phosphoglyceraldehyde_13C_1 33515.5730 3038.7142 946.2174 28781.9870 15828.6670 1108.4389 3-phosphoglyceraldehyde_13C_2 3-phosphoglyceraldehyde_13C_3 1952.1665 5133.3243 960.3269 1871.6175 1317.6908 6-Phosphogluconate 4160.0993 5790.4028 8030.9791 10304.8005 62055.2697 8279.1469 27268.2948 15372.0346 4801.6826 43522.2817 18047.7858 4526.3163 3841.2399 2913.7700 6784.5103 4013.6129 6-Phosphogluconate_13C_1 1000.8770 170.5010 6-Phosphogluconate_13C_2 1184.6780 862.9946 6-Phosphogluconate_13C_3 3.9132 5.4467 25.6499 14.4597 4.5167 4.2577 6-Phosphogluconate_13C_4 0.8531 1.1874 5.5915 3.1521 1571.8936 4.7532 0.9281 6-Phosphogluconate_13C_5 9595.9508 3303.7993 12744.4833 3444.5211 2365.6377 1397.2543 3531.0799 6-Phosphogluconate_13C_6 6567.8283 3892.4512 8358.4982 1263.0252 Acetyl-CoA 2639.4325 2907.2189 1404.1635 1170.0245 10009.9376 1977.5321 3421.0834 2429.4606 3404.8310 4342.2209 10063.1895 1861.3649 1265.5407 Acetyl-CoA_13C_1 77.1054 1228.5659 Acetyl-CoA_13C_2 1511.8877 Adenosine diphosphate_13C_1 314.0594 1043.9472 1381.1857 1136.5764 3390.1595 1412.1251 1226.0920 381.1619 4083.7052 742.6920 2433.3271 337.8588 879.7686 457.4650 Adenosine diphosphate_13C_2 664.1939 1068.5884 615.1051 985.0702 1184.5983 1437.2861 3696.6097 3179.8470 14029.6215 562.0122 738.0938 2487.2875 950.3385 592.0038 567.9634 44.7657 Adenosine diphosphate_13C_3 2527.8588 1859.0417 13258.2782 1353.0714 911.9700 Adenosine diphosphate_13C_4 2478.8904 16893.7415 Adenosine diphosphate_13C_5 928.2724 4970.9220 2183.7027 49318.3441 23321.0960 405096.4383 2345.8773 11776.8007 8933.2573 4138.7909 2974.8894 Adenosine monophosphate_13C_1 960.5349 220.9763 1966.7175 488.4300 1911.1530 332.5491 1400.4047 580.6729 710.0600 707.4159 1099.3592 957.5736 101.8570 330.0994 110.9354 Adenosine monophosphate_13C_2 742.5585 716.5031 236.4062 762.2636 2928.4854 769.2388 Adenosine monophosphate_13C_3 2281.1500 1061.8058 3734.0911 2859.6384 1210.2114 2407.2349 1.5105 Adenosine monophosphate_13C_4 2.1055 5735.8999 2.6680 1.9045 Adenosine monophosphate_13C_5 1647.5771 7053.7357 2670.3837 123786.8318 2003.6870 2620.5925 1996.1435 Adenosine triphosphate_13C_1 5124.2284 335.2339 5970.6302 3718.2320 5745.7427 6764.4159 9806.3156 1763.7414 1758.8593 379.3777 4773.1221 2272.8269 Adenosine triphosphate_13C_2 572.0333 5432.4624 6570.9339 33179.3596 19102.3757 17595.2728 3002.9636 3057.0053 1715.6344 3763.3190 1749.2929 608.7820 668.3265 Adenosine triphosphate_13C_3 4522.2233 2710.6108 1828.7884 198.1514 3562.1076 2190.4059 21613.7235 11879.0704 19549.2148 1821.2438 921.0141 2219.5388 834.8510 1333.0860 762.1977 Adenosine triphosphate_13C_4 3583.3692 1089.4631 349.3665 1476.4269 794.9441 13747.2352 6882.7562 23222.3861 909.9298 1446.9079 1126.1776 1831.6900 275.7558 943.3959 Adenosine triphosphate_13C_5 4478.4344 5455.6194 6402.1495 3458.0729 1176.9136 2585.1118 398467.2205 192186.3110 477969.5357 9276.1908 2913.9038 10460.5772 30569.9403 8287.6123 18436.4225 1702.7134 ADP 192024.3128 555865.1726 142676.6246 129776.2887 332738.8315 152596.2043 84192.0475 45345.9913 53091.9339 92620.9651 163218.6171 90286.5897 36921.5144 25508.9930 45800.1056 32560.9415 AMP 103141.0434 228885.0880 43897.7136 96393.8256 73785.8437 28996.4673 17390.6920 7169.7860 14554.2956 13439.0912 28895.4128 50649.0528 7770.3551 8995.8944 14197.7326 7874.6396 Aspartate 548614.9083 558462.3904 334121.4545 244325.4160 392472.5755 299744.0976 944815.1370 767591.3008 590574.0833 343350.4897 331540.2425 109941.2443 28946.0398 25213.4092 33679.0859 14837.2512 Aspartate_13C_1 39902.1454 9332.7387 7040.1086 63329.4850 137.1144 925.1178 Aspartate_13C_2 128905.2886 115926.9133 42163.2444 26878.2879 32549.8978 25250.5102 50722.6778 31118.1634 174808.6651 97918.9782 97556.0221 13259.6149 3264.7748 3740.4386 7593.9830 3698.9922 Aspartate_13C_3 64565.2283 44428.5287 32156.6570 22299.9696 33338.5125 40036.1575 53684.0435 38653.9283 107896.4303 156460.8447 126222.0995 10424.6657 5944.0752 7001.0677 13262.8982 6634.8583 Aspartate_13C_4 333240.0009 281764.9282 136978.5047 85403.7174 206459.0684 140738.3340 3060.1313 486.5965 28715.7486 507591.0188 480819.3320 33076.9483 1912.6876 2337.0507 28735.2421 7881.2593 ATP 3248579.7300 1716871.0240 852465.3158 302203.5738 2245329.9320 1239552.3820 591273.4082 336181.3521 105649.8412 815614.9285 1144920.8770 79055.5168 120000.6124 105575.2531 358489.2478 120044.0867 Citrate or Isocitrate 878647.3221 796921.4998 1544122.9290 1722315.4040 1594920.9010 1376227.0890 1175755.6700 1296865.7020 1177438.2840 1116019.5180 966542.6715 1133463.1900 1340522.9930 1005508.4620 977599.4073 680142.9964 Citrate or Isocitrate_13C_1 88104.2189 63146.2579 62646.5192 77895.4442 15977.7540 29924.8073 13480.0106 61755.6068 30469.6586 35732.4973 70023.3116 19553.7085 31997.3845 55996.8530 29806.2675 Citrate or Isocitrate_13C_2 169170.7266 109615.1077 131254.4633 163593.9469 83854.7529 73488.0358 183900.9406 146071.9578 594901.8610 89877.5504 109468.7180 100974.0351 236117.9071 212028.1376 120376.7867 70010.0387 Citrate or Isocitrate_13C_3 92434.1780 48663.7853 60996.9160 79466.5510 78309.5875 99395.4925 20376.0158 28852.8407 194675.1412 94756.7064 104390.1811 72091.9329 66333.4136 66689.6348 205459.1992 81345.8978 Citrate or Isocitrate_13C_4 394377.2531 276944.8321 349804.7601 396105.5381 519979.7139 393742.6005 35590.9591 45416.7935 228734.7840 284561.9014 406607.0219 168047.8075 93841.5611 119105.8001 249302.4135 117248.9556 Citrate or Isocitrate_13C_5 50091.6452 52883.5841 49490.5533 73069.4905 71558.5315 122448.5584 14937.9983 16774.1372 102853.9924 166341.8160 117990.2461 80404.8524 47168.2175 40785.6941 590536.7315 173159.1044 Citrate or Isocitrate_13C_6 8934.7437 7212.4906 12430.0579 14254.4845 29399.6298 14115.3369 16572.3715 10771.4881 39068.6809 21286.3899 12654.5886 15827.7468 17371.6140 20873.4232 21319.8365 10835.7720 Erythrose 4-phosphate 73818.2672 1923.7733 53757.8038 14832.1253 21891.7446 3410.5935 Erythrose 4-phosphate_13C_1 797.3637 Erythrose 4-phosphate_13C_2 1938.2643 1788.6991 2141.0306 2913.3697 1450.7750 1539.2915 4752.3305 1190.3902 1558.2549 3028.8353 2392.7083 Erythrose 4-phosphate_13C_3 4123.7023 1611.6732 2645.9884 1073.7353 Erythrose 4-phosphate_13C_4 1704.4251 Fructose 1_6-bisphosphate 176741.2956 117378.3890 71879.3002 54633.8092 219237.2074 58899.1990 43408.6822 23572.6402 17119.2013 100208.1976 81376.4043 21792.2641 13842.8528 21170.1566 37778.1430 16893.4903 Fructose 1_6-bisphosphate_13C_1 1570.7532 1128.1856 3194.5385 600.9125 78.1258 82.4821 540.9578 701.6362 76.4489 422.2396 Fructose 1_6-bisphosphate_13C_2 1046.4042 219.6837 203.3470 392.8881 84.8189 485.1214 335.4956 105.9744 Fructose 1_6-bisphosphate_13C_3 4690.2033 6229.0654 485.1794 15.9842 Fructose 1_6-bisphosphate_13C_4 20.5747 7.4508 4.0666 5.8723 Fructose 1_6-bisphosphate_13C_5 3.4529 2.0753 1.0312 7.2999 1765.8364 1585.6186 3343.7887 3.2061 0.1596 1.3489 0.1558 Fructose 1_6-bisphosphate_13C_6 1639.5510 4036.2478 3057.2126 2245.6867 59608.6981 38693.6487 76246.6595 4854.7549 7434.6102 3768.8221 4931.2143 791.7825 Glucose 6-phosphate or fructose-6-phosphate 98107.7309 62624.0312 78674.9398 122910.2852 197283.7747 47583.6143 33192.3124 21066.2057 107016.6062 77742.9777 21633.1257 14578.6778 13180.7510 89171.0486 20254.5783 Glucose 6-phosphate or fructose-6-phosphate_13C_1 2041.2981 7802.7429 1726.2805 5337.6105 658.6913 197.1302 4007.7659 2725.7151 1849.8786 2153.1493 2275.2772 2079.7739 Glucose 6-phosphate or fructose-6-phosphate_13C_2 803.4434 962.4416 2782.5461 947.2854 5377.6442 1025.3245 892.9218 25022.2436 2853.6806 3670.1257 1123.1095 Glucose 6-phosphate or fructose-6-phosphate_13C_3 1404.3111 323.3428 846.7583 11.0347 Glucose 6-phosphate or fructose-6-phosphate_13C_4 21.8139 10.5213 1490.6861 Glucose 6-phosphate or fructose-6-phosphate_13C_5 2.4331 1.4978 1.9217 4.0405 0.4571 2727.2857 2626.9570 2.5462 3.0830 1164.7573 978.7423 3.6880 1.2893 Glucose 6-phosphate or fructose-6-phosphate_13C_6 1248.5668 2207.6553 2160.0719 4204.9518 5268.1687 84476.2663 60700.4745 49468.3749 4772.3510 2886.7563 33975.4139 25363.2292 2812.1108 3117.5785 Glutamate 1340134.0350 1119188.6660 1023551.9660 819593.7232 931399.8636 766262.6934 3166959.8190 2328828.9420 3702795.9980 682548.9636 714750.6789 944738.6263 297179.6273 244224.3483 220797.7011 178275.3488 Glutamate_13C_1 147853.1606 129335.4290 64237.2749 38525.5828 22486.9768 17204.5403 12893.4204 8789.4641 187034.5646 40756.6358 39883.0233 164084.1372 4737.1739 3369.7394 12549.8363 9415.9812 Glutamate_13C_2 130146.9081 96194.1124 51049.6166 39397.9147 31799.0246 29638.9281 163410.0718 100146.0458 1022554.7620 55644.8676 60105.4393 120125.6110 30183.7915 34966.5666 17332.0928 12602.6275 Glutamate_13C_3 491315.4586 356413.2407 243871.1028 170921.0044 230789.5647 186131.6912 19080.7106 12649.6718 296277.3233 284037.6568 298416.2267 314819.6860 7369.9319 12422.5619 58965.5647 34684.6033 Glutamate_13C_4 40753.5445 26116.9495 22594.9125 16039.9026 42514.2737 32691.6331 8984.4489 4304.5422 251734.1388 55391.3173 61553.8411 63921.1442 4551.0962 6978.6491 Glutamate_13C_5 1491341.8190 974685.8438 990455.6898 622575.4863 1823719.4650 1304054.8080 5679.3913 3690.5932 102975.4431 2012192.0740 2325505.1670 1817869.4950 3941.2199 9069.1716 261932.5698 117599.9917 Lactate 4447090.7940 2950885.1060 2907753.4420 2010316.3620 5563364.3360 2512931.3190 2581631.7210 1920840.7840 2545937.8280 3281462.1820 4137827.1820 8187650.2530 1864467.2370 1763617.3480 4331207.5920 1853392.1090 Lactate_13C_1 6543.7540 5447.0198 25836.7741 14292.7568 1944.5502 20646.5518 23645.4491 36680.9960 2139.5906 29915.2737 15110.3154 4433.8185 2997.1249 Lactate_13C_2 2344.3849 1915.8634 4002.2124 2224.9492 33942.2620 23257.9689 240526.2026 2179.7181 202.6292 13837.9116 31819.5279 21029.4990 9341.6354 1467.3465 Lactate_13C_3 25420.6469 15834.7868 37537.7139 25318.1864 8206.9860 6047.1687 1839704.7490 1011452.8730 12758209.2100 11990.6292 7000.4636 89247.2333 1287747.6480 910071.4931 27320.6547 5628.8356 Malate 716778.9202 545310.9802 776032.8008 781070.7097 965394.4433 666555.2549 1069149.7290 877829.8635 838119.0805 319064.6247 330506.9722 272505.4104 1019920.4230 680861.7629 129370.1487 400814.2222 Malate_13C_1 94804.7264 69546.1711 25500.4023 38994.5756 23391.0483 12194.3020 13628.3667 8620.3556 85812.1300 30976.0167 23500.0741 18814.3085 35126.7553 48993.1234 96783.5389 53015.0984 Malate_13C_2 170912.9890 114057.1322 95790.5839 91194.5864 79738.3924 66953.4402 58843.7572 35696.0202 251071.5785 85255.2365 77019.0460 62262.3611 161017.9798 107887.0372 37150.6010 92430.4962 Malate_13C_3 58822.6243 57769.7002 26195.8714 27696.4110 51032.7725 39889.3590 43383.5624 30764.0294 132447.5558 133951.5427 116761.6418 30750.0370 129374.1337 107822.0405 29761.8047 87723.9350 Malate_13C_4 447550.1271 282715.7878 269293.6762 220033.4939 545894.7761 302468.9303 18212.5543 12037.7884 55890.4217 441875.4170 488944.1298 193997.4767 23201.5816 32396.1137 484222.2797 254659.1275 Malonyl-CoA 1.3924 1.1406 1.7420 1.6327 1.9857 1.6369 1.6675 1.4540 1.8287 1.6543 1.5593 1.4018 1.2281 1.3358 1.5325 1.0162 Malonyl-CoA_13C_1 2798.1637 Malonyl-CoA_13C_2 Malonyl-CoA_13C_3 Nicotinamide Adenine Dinucleotide oxidized 69566.4673 70999.4010 56727.3035 46571.4842 59189.7165 38081.0440 46455.0658 30791.5242 67472.6275 77115.3069 44997.1040 37043.2761 18072.2677 120376.7536 50476.5362 Nicotinamide Adenine Dinucleotide oxidized_13C_1 1401.2028 1016.5357 1797.6265 1185.1652 242.0095 530.9958 1617.9480 590.8872 329.5883 888.8066 543.6375 Nicotinamide Adenine Dinucleotide oxidized_13C_2 21.3318 297.7616 65.0382 98.5054 243.7943 3791.0239 3074.7224 2274.3769 1556.6460 589.2490 1195.0155 3433.9792 1395.7891 632.4631 754.8733 Nicotinamide Adenine Dinucleotide oxidized_13C_3 304.8397 1269.2426 987.2188 1071.3304 2095.6008 1231.4101 274.7247 Nicotinamide Adenine Dinucleotide oxidized_13C_4 1832.6887 1385.3466 971.3714 Nicotinamide Adenine Dinucleotide oxidized_13C_5 22794.0863 15706.4790 13574.7224 27926.7964 19495.5207 Nicotinamide Adenine Dinucleotide reduced 154976.1620 14805.2712 9660.0015 2107.4007 139652.2265 25057.5092 9261.5567 27628.2662 9709.4006 8172.6600 1359.9125 1266.6179 3775.2934 Nicotinamide Adenine Dinucleotide reduced_13C_1 111.3635 634.1648 1364.1128 2289.7058 330.1442 2260.7738 1178.4507 1745.7387 570.9444 Nicotinamide Adenine Dinucleotide reduced_13C_2 174.0051 1568.1709 Nicotinamide Adenine Dinucleotide reduced_13C_3 1658.5045 774.7533 41.9034 1744.5786 Nicotinamide Adenine Dinucleotide reduced_13C_4 9.6804 1940.7295 Nicotinamide Adenine Dinucleotide reduced_13C_5 5502.0518 1880.1287 Phosphoenolpyruvate 26161.1862 15276.1696 48883.7640 52802.7844 71738.3563 71377.7790 11301.3938 17522.8150 55556.0269 61837.2770 4113.0298 13420.8846 10894.7719 68183.5768 18427.8894 Phosphoenolpyruvate_13C_1 56.4609 1309.6359 753.4851 153.3548 Phosphoenolpyruvate_13C_2 654.7097 868.9748 1840.9322 1292.7271 1975.6192 1347.7838 805.2100 711.2670 Phosphoenolpyruvate_13C_3 34113.2403 50228.2525 3567.3516 1646.0519 30825.7274 18372.5138 1299.8334 Ribose-5-phosphate or xylulose 5-phosphate 19268.9361 16465.2735 42222.9449 40138.0130 80771.1993 34807.2061 18023.5978 11294.5892 1596.6242 146693.3777 104532.3011 12976.3736 3872.6102 1446.4243 25730.6201 25455.3466 Ribose-5-phosphate or xylulose 5-phosphate_13C_1 265.2794 1584.1687 1078.2573 2733.1708 400.2713 1008.9758 1155.2968 563.3195 328.6200 378.9923 310.8888 Ribose-5-phosphate or xylulose 5-phosphate_13C_2 988.6782 445.9108 7881.4363 11995.1804 2137.5093 1954.9134 1093.6944 Ribose-5-phosphate or xylulose 5-phosphate_13C_3 0.9164 1805.4178 0.8302 Ribose-5-phosphate or xylulose 5-phosphate_13C_4 0.2211 0.2003 Ribose-5-phosphate or xylulose 5-phosphate_13C_5 72911.9520 59514.9128 12662.6394 13178.9399 12565.2930 Sedoheptulose 7-phosphate 15999.7365 10482.0907 30375.0039 22250.9593 55852.6340 23152.1419 7620.6909 7217.4757 5794.1516 50465.8594 66611.8772 53609.9490 4359.9529 3287.6661 42101.1939 26672.1623 Sedoheptulose 7-phosphate_13C_1 55.2955 315.5915 178.5468 891.1769 627.4274 132.5399 542.3502 Sedoheptulose 7-phosphate_13C_2 3883.4037 3418.5771 6339.7197 1008.5301 2729.4246 1848.8939 Sedoheptulose 7-phosphate_13C_3 1.4337 1612.6506 2146.7050 6.5967 3.7430 Sedoheptulose 7-phosphate_13C_4 3215.5759 2589.7311 5863.8523 6081.9492 3559.7964 1785.4568 2730.5336 2673.8892 7.7304 Sedoheptulose 7-phosphate_13C_5 7309.1788 9264.7006 3494.4326 1863.9376 884.6992 Sedoheptulose 7-phosphate_13C_6 3136.3974 6406.7540 904.4320 Sedoheptulose 7-phosphate_13C_7 30245.2496 22751.9173 29099.9806 12244.4421 8381.9931 Sucrose 145515.2487 117764.5210 185267.7177 89236.5636 186140.0566 176208.5324 232897.1929 200816.9841 256950.6049 174561.6933 223878.8766 382620.1690 124734.9233 136887.8357 58983.8180 106549.7430 Sucrose_13C_1 16062.4201 9894.7534 3619.8202 3947.2157 4963.7947 4714.4264 5534.9500 3198.6565 17794.5023 16783.0899 13047.1495 15165.4258 15396.1285 9720.5321 55398.8173 16469.6302 Sucrose_13C_2 Sucrose_13C_3 Sucrose_13C_4 37320.3468 22125.3691 7765.9411 17970.3439 17555.7857 11287.4598 2756.0120 18051.3247 20309.7685 88263.1365 27565.4097 14811.9079 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2 or 3-phosphoglycerate_13C_1 724 C00597 2PG/3PG_13C_1 UM_Target_ID 2 or 3-phosphoglycerate_13C_2 724 C00597 2PG/3PG_13C_2 UM_Target_ID 2 or 3-phosphoglycerate_13C_3 724 C00597 2PG/3PG_13C_3 UM_Target_ID 2 or 3-phosphoglycerate_2PG/3PG 724 C00597 2PG/3PG UM_Target_ID 3-Glycerophosphate 754 GI_OH3P UM_Target_ID 3-Glycerophosphate_13C_1 754 GI_OH3P_13C_1 UM_Target_ID 3-Glycerophosphate_13C_2 754 GI_OH3P_13C_2 UM_Target_ID 3-Glycerophosphate_13C_3 754 GI_OH3P_13C_3 UM_Target_ID 3-phosphoglyceraldehyde 439168 C00118 G3P UM_Target_ID 3-phosphoglyceraldehyde_13C_1 439168 C00118 G3P_13C_1 UM_Target_ID 3-phosphoglyceraldehyde_13C_2 439168 C00118 G3P_13C_2 UM_Target_ID 3-phosphoglyceraldehyde_13C_3 439168 C00118 G3P_13C_3 UM_Target_ID 6-Phosphogluconate 91493 C00345 6PG UM_Target_ID 6-Phosphogluconate_13C_1 91493 C00345 6PG_13C_1 UM_Target_ID 6-Phosphogluconate_13C_2 91493 C00345 6PG_13C_2 UM_Target_ID 6-Phosphogluconate_13C_3 91493 C00345 6PG_13C_3 UM_Target_ID 6-Phosphogluconate_13C_4 91493 C00345 6PG_13C_4 UM_Target_ID 6-Phosphogluconate_13C_5 91493 C00345 6PG_13C_5 UM_Target_ID 6-Phosphogluconate_13C_6 91493 C00345 6PG_13C_6 UM_Target_ID Acetyl-CoA 444493 C00024 aCoA UM_Target_ID Acetyl-CoA_13C_1 444493 C00024 aCoA_13C_1 UM_Target_ID Acetyl-CoA_13C_2 444493 C00024 aCoA_13C_2 UM_Target_ID Adenosine diphosphate_13C_1 6022 C00008 ADP_13C_1 UM_Target_ID Adenosine diphosphate_13C_2 6022 C00008 ADP_13C_2 UM_Target_ID Adenosine diphosphate_13C_3 6022 C00008 ADP_13C_3 UM_Target_ID Adenosine diphosphate_13C_4 6022 C00008 ADP_13C_4 UM_Target_ID Adenosine diphosphate_13C_5 6022 C00008 ADP_13C_5 UM_Target_ID Adenosine monophosphate_13C_1 6083 C00020 AMP_13C_1 UM_Target_ID Adenosine monophosphate_13C_2 6083 C00020 AMP_13C_2 UM_Target_ID Adenosine monophosphate_13C_3 6083 C00020 AMP_13C_3 UM_Target_ID Adenosine monophosphate_13C_4 6083 C00020 AMP_13C_4 UM_Target_ID Adenosine monophosphate_13C_5 6083 C00020 AMP_13C_5 UM_Target_ID Adenosine triphosphate_13C_1 5957 C00002 ATP_13C_1 UM_Target_ID Adenosine triphosphate_13C_2 5957 C00002 ATP_13C_2 UM_Target_ID Adenosine triphosphate_13C_3 5957 C00002 ATP_13C_3 UM_Target_ID Adenosine triphosphate_13C_4 5957 C00002 ATP_13C_4 UM_Target_ID Adenosine triphosphate_13C_5 5957 C00002 ATP_13C_5 UM_Target_ID ADP 6022 C00008 ADP UM_Target_ID AMP 6083 C00020 AMP UM_Target_ID Aspartate 5960 C00049 ASP UM_Target_ID Aspartate_13C_1 5960 C00049 ASP_13C_1 UM_Target_ID Aspartate_13C_2 5960 C00049 ASP_13C_2 UM_Target_ID Aspartate_13C_3 5960 C00049 ASP_13C_3 UM_Target_ID Aspartate_13C_4 5960 C00049 ASP_13C_4 UM_Target_ID ATP 5957 C00002 ATP UM_Target_ID Citrate or Isocitrate 311 C00158 CIT/ICIT UM_Target_ID Citrate or Isocitrate_13C_1 311 C00158 CIT/ICIT_13C_1 UM_Target_ID Citrate or Isocitrate_13C_2 311 C00158 CIT/ICIT_13C_2 UM_Target_ID Citrate or Isocitrate_13C_3 311 C00158 CIT/ICIT_13C_3 UM_Target_ID Citrate or Isocitrate_13C_4 311 C00158 CIT/ICIT_13C_4 UM_Target_ID Citrate or Isocitrate_13C_5 311 C00158 CIT/ICIT_13C_5 UM_Target_ID Citrate or Isocitrate_13C_6 311 C00158 CIT/ICIT_13C_6 UM_Target_ID Erythrose 4-phosphate 122357 C00279 E4P UM_Target_ID Erythrose 4-phosphate_13C_1 122357 C00279 E4P_13C_1 UM_Target_ID Erythrose 4-phosphate_13C_2 122357 C00279 E4P_13C_2 UM_Target_ID Erythrose 4-phosphate_13C_3 122357 C00279 E4P_13C_3 UM_Target_ID Erythrose 4-phosphate_13C_4 122357 C00279 E4P_13C_4 UM_Target_ID Fructose 1,6-bisphosphate 172313 C00354 FBP UM_Target_ID Fructose 1,6-bisphosphate_13C_1 172313 C00354 FBP_13C_1 UM_Target_ID Fructose 1,6-bisphosphate_13C_2 172313 C00354 FBP_13C_2 UM_Target_ID Fructose 1,6-bisphosphate_13C_3 172313 C00354 FBP_13C_3 UM_Target_ID Fructose 1,6-bisphosphate_13C_4 172313 C00354 FBP_13C_4 UM_Target_ID Fructose 1,6-bisphosphate_13C_5 172313 C00354 FBP_13C_5 UM_Target_ID Fructose 1,6-bisphosphate_13C_6 172313 C00354 FBP_13C_6 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate 5958 C00092 G6P/F6P UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_1 5958 C00092 G6P/F6P_13C_1 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_2 5958 C00092 G6P/F6P_13C_2 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_3 5958 C00092 G6P/F6P_13C_3 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_4 5958 C00092 G6P/F6P_13C_4 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_5 5958 C00092 G6P/F6P_13C_5 UM_Target_ID Glucose 6-phosphate or fructose-6-phosphate_13C_6 5958 C00092 G6P/F6P_13C_6 UM_Target_ID Glutamate 611 GLU UM_Target_ID Glutamate_13C_1 611 GLU_13C_1 UM_Target_ID Glutamate_13C_2 611 GLU_13C_2 UM_Target_ID Glutamate_13C_3 611 GLU_13C_3 UM_Target_ID Glutamate_13C_4 611 GLU_13C_4 UM_Target_ID Glutamate_13C_5 611 GLU_13C_5 UM_Target_ID Lactate 107689 C00186 LAC UM_Target_ID Lactate_13C_1 107689 C00186 LAC_13C_1 UM_Target_ID Lactate_13C_2 107689 C00186 LAC_13C_2 UM_Target_ID Lactate_13C_3 107689 C00186 LAC_13C_3 UM_Target_ID Malate 222656 C00149 MAL UM_Target_ID Malate_13C_1 222656 C00149 MAL_13C_1 UM_Target_ID Malate_13C_2 222656 C00149 MAL_13C_2 UM_Target_ID Malate_13C_3 222656 C00149 MAL_13C_3 UM_Target_ID Malate_13C_4 222656 C00149 MAL_13C_4 UM_Target_ID Malonyl-CoA 644066 C00083 mCoA UM_Target_ID Malonyl-CoA_13C_1 644066 C00083 mCoA_13C_1 UM_Target_ID Malonyl-CoA_13C_2 644066 C00083 mCoA_13C_2 UM_Target_ID Malonyl-CoA_13C_3 644066 C00083 mCoA_13C_3 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized 10897651 C00003 NAD UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_1 10897651 C00003 NAD_13C_1 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_2 10897651 C00003 NAD_13C_2 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_3 10897651 C00003 NAD_13C_3 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_4 10897651 C00003 NAD_13C_4 UM_Target_ID Nicotinamide Adenine Dinucleotide oxidized_13C_5 10897651 C00003 NAD_13C_5 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced 439153 C00004 NADH UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_1 439153 C00004 NADH_13C_1 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_2 439153 C00004 NADH_13C_2 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_3 439153 C00004 NADH_13C_3 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_4 439153 C00004 NADH_13C_4 UM_Target_ID Nicotinamide Adenine Dinucleotide reduced_13C_5 439153 C00004 NADH_13C_5 UM_Target_ID Phosphoenolpyruvate 1005 C00074 PEP UM_Target_ID Phosphoenolpyruvate_13C_1 1005 C00074 PEP_13C_1 UM_Target_ID Phosphoenolpyruvate_13C_2 1005 C00074 PEP_13C_2 UM_Target_ID Phosphoenolpyruvate_13C_3 1005 C00074 PEP_13C_3 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate 77982 C00117 R5P/X5P UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_1 77982 C00117 R5P/X5P_13C_1 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_2 77982 C00117 R5P/X5P_13C_2 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_3 77982 C00117 R5P/X5P_13C_3 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_4 77982 C00117 R5P/X5P_13C_4 UM_Target_ID Ribose-5-phosphate or xylulose 5-phosphate_13C_5 77982 C00117 R5P/X5P_13C_5 UM_Target_ID Sedoheptulose 7-phosphate 165007 C05382 S7P UM_Target_ID Sedoheptulose 7-phosphate_13C_1 165007 C05382 S7P_13C_1 UM_Target_ID Sedoheptulose 7-phosphate_13C_2 165007 C05382 S7P_13C_2 UM_Target_ID Sedoheptulose 7-phosphate_13C_3 165007 C05382 S7P_13C_3 UM_Target_ID Sedoheptulose 7-phosphate_13C_4 165007 C05382 S7P_13C_4 UM_Target_ID Sedoheptulose 7-phosphate_13C_5 165007 C05382 S7P_13C_5 UM_Target_ID Sedoheptulose 7-phosphate_13C_6 165007 C05382 S7P_13C_6 UM_Target_ID Sedoheptulose 7-phosphate_13C_7 165007 C05382 S7P_13C_7 UM_Target_ID Sucrose 5988 C00089 SUC UM_Target_ID Sucrose_13C_1 5988 C00089 SUC_13C_1 UM_Target_ID Sucrose_13C_2 5988 C00089 SUC_13C_2 UM_Target_ID Sucrose_13C_3 5988 C00089 SUC_13C_3 UM_Target_ID Sucrose_13C_4 5988 C00089 SUC_13C_4 UM_Target_ID METABOLITES_END #END