#METABOLOMICS WORKBENCH spinelli_lab_20240508_103401 DATATRACK_ID:4825 STUDY_ID:ST003204 ANALYSIS_ID:AN005256 PROJECT_ID:PR001988 VERSION 1 CREATED_ON May 14, 2024, 1:27 pm #PROJECT PR:PROJECT_TITLE Rhodoquinone is an Electron Carrier in the Mammalian Electron Transport Chain PR:PROJECT_SUMMARY Ubiquinone (UQ), the only known electron carrier in the mammalian electron PR:PROJECT_SUMMARY transport chain (ETC), delivers electrons to both oxygen (O2) and fumarate as PR:PROJECT_SUMMARY terminal electron acceptors. As fumarate has a lower reduction potential than PR:PROJECT_SUMMARY UQ, fumarate reduction is only thermodynamically favorable when ubiquinol, the PR:PROJECT_SUMMARY reduced form of UQ, accumulates. Paradoxically, some tissues reduce fumarate PR:PROJECT_SUMMARY without ubiquinol buildup, suggesting another mechanism enables fumarate PR:PROJECT_SUMMARY reduction in mammals. Here, we identify rhodoquinone (RQ), a novel mammalian PR:PROJECT_SUMMARY electron carrier that directs electrons to fumarate, instead of O2, as the PR:PROJECT_SUMMARY favored terminal electron acceptor. RQ, which is undetectable in cultured PR:PROJECT_SUMMARY mammalian cells, is enriched in tissues that catalyze fumarate reduction. RQ and PR:PROJECT_SUMMARY UQ-directed ETC circuits support distinct programs of mitochondrial function. PR:PROJECT_SUMMARY Through expression of a bacterial enzyme that converts UQ into RQ and PR:PROJECT_SUMMARY development a novel RQ analog, we demonstrate that reprogramming the mammalian PR:PROJECT_SUMMARY ETC from the UQ to RQ circuit renders cells highly resistant to hypoxia PR:PROJECT_SUMMARY exposure. Thus, we establish RQ as a fundamental component of the mammalian ETC PR:PROJECT_SUMMARY and unveil reprogramming the ETC to the RQ-circuit as a tractable strategy to PR:PROJECT_SUMMARY treat hypoxia-related diseases. PR:INSTITUTE UMass Chan Medical School PR:LAST_NAME UMass Chan PR:FIRST_NAME Spinelli Lab PR:ADDRESS 55 Lake Avenue North, Worcester, Massachusetts, 01605, USA PR:EMAIL spinellilab@gmail.com PR:PHONE (508) 856-8989 ext. 68148 #STUDY ST:STUDY_TITLE Glutamine Tracing Assay on Caki1 WT and 769P WT versus Caki1 RquA and 769P RquA ST:STUDY_SUMMARY The extraction of Caki1 and 769P cell types in the condition WT versus RquA and ST:STUDY_SUMMARY in 21% O2 versus 0.5% O2 for 13C5 Glutamine Tracing Assay. ST:INSTITUTE UMass Chan Medical School ST:LAST_NAME UMass Chan ST:FIRST_NAME Spinelli Lab ST:ADDRESS 55 Lake Avenue North, Worcester, Massachusetts, 01605, USA ST:EMAIL spinellilab@gmail.com ST:PHONE (508) 856-8989 ext. 68148 #SUBJECT SU:SUBJECT_TYPE Cultured cells 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 - WT CAKI 1 21% 1 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_01 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 21% 2 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_02 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 21% 3 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_03 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 21% 1 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_04 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 21% 2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_05 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 21% 3 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_06 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 0.5% 1 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_07 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 0.5% 2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_08 SUBJECT_SAMPLE_FACTORS - WT CAKI 1 0.5% 3 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_09 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 0.5% 1 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_10 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 0.5% 2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_11 SUBJECT_SAMPLE_FACTORS - RQUA CAKI 1 0.5% 3 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_12 SUBJECT_SAMPLE_FACTORS - WT 769P 21% 1 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_13 SUBJECT_SAMPLE_FACTORS - WT 769P 21% 2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_14 SUBJECT_SAMPLE_FACTORS - WT 769P 21% 3 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_15 SUBJECT_SAMPLE_FACTORS - RQUA 769P 21% 1 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_16 SUBJECT_SAMPLE_FACTORS - RQUA 769P 21% 2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_17 SUBJECT_SAMPLE_FACTORS - RQUA 769P 21% 3 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_18 SUBJECT_SAMPLE_FACTORS - WT 769P 0.5% 1 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_19 SUBJECT_SAMPLE_FACTORS - WT 769P 0.5% 2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_20 SUBJECT_SAMPLE_FACTORS - WT 769P 0.5% 3 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_21 SUBJECT_SAMPLE_FACTORS - RQUA 769P 0.5% 1 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_22 SUBJECT_SAMPLE_FACTORS - RQUA 769P 0.5% 2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_23 SUBJECT_SAMPLE_FACTORS - RQUA 769P 0.5% 3 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 RAW_FILE_NAME(Raw File Name)=20220930_PVTracing_24 #COLLECTION CO:COLLECTION_SUMMARY Human Renal Caki-1 Cells and Human Renal 769P Cells were purchased from ATCC and CO:COLLECTION_SUMMARY cultured in complete DMEM media. When the cells were collected the media was CO:COLLECTION_SUMMARY aspirated from the plates and then the cells were washed with 1x PBS (Phosphate CO:COLLECTION_SUMMARY Buffered Saline) twice to wash the cells of old media. The plate was then CO:COLLECTION_SUMMARY transferred to dry ice and 500 µL of 80% HPLC-grade methanol (Sigma) 20% CO:COLLECTION_SUMMARY HPLC-grade water (Sigma) was added to each well. The wells were placed in a -80 CO:COLLECTION_SUMMARY freezer to incubate for 15 minutes. The plates are taken out of the freezer one CO:COLLECTION_SUMMARY at a time and placed back on dry ice. The cells were then scraped and CO:COLLECTION_SUMMARY transferred to a new tube. Each well was washed with an additional 300 µL of CO:COLLECTION_SUMMARY 80% HPLC-grade methanol (Sigma) 20% HPLC-grade water (Sigma) and collected into CO:COLLECTION_SUMMARY the same tube as the initial lysis. The samples were then vortexed at 4° C for CO:COLLECTION_SUMMARY 10 minutes and centrifuged at 21,300 x g for 10 minutes at 4° C. Supernatants CO:COLLECTION_SUMMARY were transferred to a new tube and dried down in a Refrigerated CentriVap CO:COLLECTION_SUMMARY Benchtop Vacuum Concentrator connected to a CentriVap-105 Cold Trap (Labconco). CO:COLLECTION_SUMMARY After being dried down, pellets were stored in a -20° C freezer until ready to CO:COLLECTION_SUMMARY run on the polar LC-MS method. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were seeded in complete DMEM 5 days prior to tracing so that wells reached TR:TREATMENT_SUMMARY 75% confluence at the time of the experiment. After seeding, cells were treated TR:TREATMENT_SUMMARY with their respective conditions (WT versus RquA) and incubated in 21% O2 or TR:TREATMENT_SUMMARY 0.5% O2 for seven days. For experiments involving the hypoxia chamber (0.5% O2), TR:TREATMENT_SUMMARY media were preconditioned at 0.5% O2 for 72 hours prior to use for experiments. TR:TREATMENT_SUMMARY Tracing media was then prepared, with glutamine-free DMEM (Gibco) containing 10% TR:TREATMENT_SUMMARY Fetal Bovine Serum (FBS), 1% PenStrep, and 0.1 mg/mL uridine supplemented with 2 TR:TREATMENT_SUMMARY mM 13C515N2-glutamine (Cambridge Isotope Labs). Media was refreshed in each well TR:TREATMENT_SUMMARY with stable isotope tracing media and incubated for 8 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The pellet was resuspended in 200uL of LCMS H2O (Sigma), vortexed for 10 minutes SP:SAMPLEPREP_SUMMARY in 4°C, centrifuged for 10 minutes at 21,300 x g at 4°C, and then moved 20uL SP:SAMPLEPREP_SUMMARY into LCMS vials to run on the LCMS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 0.1% ammonium hydroxide; 20mM ammonium carbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 20 min, 80% - 20% B; 0.5 min, 20% - 80% B; 7.5min, 80% B CH:FLOW_RATE 0.15ml/min CH:COLUMN_TEMPERATURE 25 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The mass spectrometer had the spray voltage set to 4.0 kV, heated capillary to MS:MS_COMMENTS 350°C, and the HESI probe at 30 °C. The sheath gas flow was set at 10 units, MS:MS_COMMENTS auxiliary gas at 1 units, and sweep gas flow at 1 unit. An additional scan MS:MS_COMMENTS between 220-700 m/z was used to enhance nucleotide detection in the negative MS:MS_COMMENTS mode as well with the maximum injection time set to 80 msec. Data acquired by MS:MS_COMMENTS Thermo Fisher's Xcalibur software and analyzed by their Tracefinder software. MS:MS_COMMENTS The raw files provided contain data from both positive and negative ion mode. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples WT CAKI 1 21% 1 WT CAKI 1 21% 2 WT CAKI 1 21% 3 RQUA CAKI 1 21% 1 RQUA CAKI 1 21% 2 RQUA CAKI 1 21% 3 WT CAKI 1 0.5% 1 WT CAKI 1 0.5% 2 WT CAKI 1 0.5% 3 RQUA CAKI 1 0.5% 1 RQUA CAKI 1 0.5% 2 RQUA CAKI 1 0.5% 3 WT 769P 21% 1 WT 769P 21% 2 WT 769P 21% 3 RQUA 769P 21% 1 RQUA 769P 21% 2 RQUA 769P 21% 3 WT 769P 0.5% 1 WT 769P 0.5% 2 WT 769P 0.5% 3 RQUA 769P 0.5% 1 RQUA 769P 0.5% 2 RQUA 769P 0.5% 3 Factors Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 21% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:WT 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal Caki1 Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 Sample source:Human Renal 769P Cells | Treatment:WT 21% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 21% O2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:WT 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 Sample source:Human Renal 769P Cells | Treatment:RquA 0.5% O2 2,3-Diaminopropionic acid 4341904.97 4072830.695 4336256.726 5465867.73 4679154.672 4863998.728 2647210.656 3225929.49 2830976.704 2367933.681 2751854.145 2831600.697 4550105.252 4546747.628 4640667.979 1560123.311 1681930.537 1694964.628 3077373.909 2897551.973 1452461.107 1432611.312 1215159.351 1345273.215 2-Deoxy-glucose 8054253.467 8516860.131 8921067.304 789595.984 730359.3487 962791.7944 15750887.25 20210507.1 17711639.36 1496348.625 1333425.477 1962039.505 1420939.183 1433479.28 1567435.861 190535.7483 178635.9843 213211.1552 1300967.049 1292677.483 318856.8258 287075.7056 150562.0738 206844.1515 2-Keto-3-deoxy-D-gluconic acid 490005.0011 584175.834 424162.2434 499248.4568 355029.3936 392384.1261 333887.9221 313345.6999 501908.0115 293102.7908 302328.6178 321101.8993 311563.0648 306645.2594 337995.9282 51767.66827 39454.6852 31941.91223 157400.9993 124611.5795 41267.22505 12044.08797 57568.30893 63512.81458 Citraconic acid 110877.0532 107398.9621 6602.702035 175811.8797 85024.20386 47806.83266 9986.394773 123288.1695 71237.29605 135335.1407 36325.75921 53647.935 802586.7872 400927.0634 25017.25642 73379.85897 156728.7207 90739.16583 56942.91268 51114.62911 64827.52393 67156.01947 72016.61797 97112.50146 2-Phosphoglyceric acid 4514336.794 3320168.006 4223915.164 6937771.134 4629626.25 3334796.535 661637.5622 502361.3014 512831.6188 693433.2649 486939.2947 801959.6908 1439101.024 1820193.996 1474043.966 1411360.59 1686097.19 1526579.467 783336.2585 1133927.141 2298452.734 1641160.567 1994611.113 1708016.85 2-Phosphoglyceric acid_13C1 89440.68343 45149.31111 106559.7087 151202.487 100849.5623 84819.93192 9786.925297 8991.465964 16592.91724 8057.23525 6615.833648 16763.83144 18852.37341 24930.51535 11273.58103 39938.53515 9395.557085 19326.54501 9398.511206 12113.61572 47555.52316 15845.13877 42866.96311 25842.85978 3-Hydroxybenzaldehyde 6974371.824 7654775.858 6476531.917 43350752.59 41241623.87 35741712.1 9419871.133 11284738.8 9512456.036 17897982.75 16656250.96 18393627.13 12457117.22 12732023.15 13118182.93 11518447.47 16753184.27 12278663.8 9030862.714 14651216.03 14522242.68 9447068.515 12354141.78 12368332.81 3-Hydroxymethylglutaric acid 4417291.811 3562365.676 4021185.594 2256256.033 1763579.117 1573393.91 4070040.024 6906271.993 10936352.02 4390004.782 2233559.651 3632202.106 4493680.794 2491031.156 3218092.448 4252549.04 3689106.142 2164498.156 6069099.384 5059040.495 11472990.58 8303204.89 8638768.274 7563281.969 3-Methyl-2-oxovaleric acid 17957886.58 15455543.78 15208281.6 29039974.63 22216383.73 22298366.73 12374487.87 16683359.85 22296331.6 36918182.09 28621606.89 34513586.4 6071739.125 5036860.442 4091833.86 16098517.13 12372798.02 9591985.632 5947577.892 6573842.235 41186676.13 16858463.09 17051973.61 15982160.83 3E-Methylglutaconic acid 1100837.277 1056907.191 1107128.398 744447.5234 721729.3719 680789.8148 1125106.555 1787754.359 2416220.066 1345006.532 830600.4351 1049332.895 1296545.729 970261.6227 789111.4203 1166684.999 1147018.835 583245.2622 1557055.398 1662953.367 2353779.675 2231594.761 1741235.577 2038933.152 3-Phosphoglyceric acid 4735277.637 3508548.642 4239445.557 6814063.462 4600229.659 3286537.984 737351.851 582677.2906 409739.1891 775749.2363 587878.4165 830810.6881 1513842.921 1844439.186 1560936.386 1453665.953 1681396.028 1526718.32 898232.2123 1291810.985 2426481.108 1799311.286 2123145.503 1826951.108 3-Sulfino-alanine 517408.9087 484146.7429 328811.4242 590794.8226 571282.2521 411221.4196 384261.6597 401387.0559 458636.4133 258668.7577 247059.4634 369636.4321 218533.6141 198495.9479 154167.6637 237422.8649 188018.5134 123032.7027 269705.8454 272034.5466 375840.0175 251720.435 218869.9578 247561.3943 4-Pyridoxic acid 120736.0661 93551.14656 81701.85342 158110.6803 100355.2537 112700.4641 123992.8665 207440.3574 425725.2616 241022.4071 123981.1265 182934.1895 136331.9609 66195.85325 88229.44189 178333.5996 120526.3528 98474.58613 168300.7556 225591.6589 666811.448 278271.9803 260344.509 269306.0051 4-Quinolinecarboxylic acid 530343.1725 437361.5077 442160.1985 605582.9951 511712.0138 480602.5746 264309.8941 340578.9712 629798.8116 434584.2703 324309.2172 350482.1627 79934.84693 148013.4962 105155.1612 74957.43462 61762.57981 45633.53607 89077.39112 132755.5261 239334.7938 111445.8079 80744.50732 94719.6021 6-Phosphogluconic acid 6160307.816 6599766.41 6242891.92 4830354.62 3879244.382 4465536.924 2971851.057 4395663.181 4614338.635 4197053.097 3537415.11 3850431.283 9437441.38 9251864.571 9075176.548 3881315.839 4268673.815 3938768.047 12549945.54 13343086.58 5941973.063 4836259.011 3929803.978 5001171.727 2',3' cyclic AMP 240443.806 265381.0046 239960.4509 138594.0989 103357.3668 103074.3326 221125.1591 233092.3307 188443.0067 91599.22414 70181.58347 139093.9582 51978.56901 30775.29318 58902.68366 41407.93999 48444.89368 38235.05173 31604.09565 49250.2043 49416.27681 65845.31649 42589.49094 51889.33435 Adenosine 3',5'-diphosphate 1787206.247 1480668.501 1462546.854 1116435.149 910112.4456 748847.9337 1393701.967 1405857.181 1587369.835 919463.917 680728.1263 851972.2657 1553874.998 1677822.736 1867873.848 1056487.99 1013947.057 947417.1382 1128308.91 1556073.147 2196616.491 1183288.141 953472.5967 1199785.204 ADP 1755401.875 1823958.648 1709498.295 2239770.947 1628371.511 1485025.156 3563584.849 3836261.231 3811798.301 2748288.947 2308323.505 2560488.352 2525558.171 2693387.872 2776772.348 2431029.777 2505752.47 2609778.072 2633645.331 3018482.88 2759991.053 2447100.987 2487745.661 2578053.045 ADP-ribose 52190.76022 39798.36467 49436.26965 52257.52593 44694.67237 41392.92797 30449.63383 35215.42641 42116.94528 34363.46731 46519.07974 31263.83151 17587.65616 26702.78539 29033.63234 7100.589093 8338.104553 7854.792772 11699.95181 12641.43661 12578.11475 4342.524986 5624.419843 9648.13134 ATP 34575063.03 28266724.82 27732985.45 21535452.95 16414539.53 14567252.23 26702824.39 31219930.6 33013429.41 17985401.43 12409210.85 16441991.76 27688934.42 32499792.97 33240785.67 20668574.63 20864620.08 18486371.43 24561528.75 29239507.55 40439576.14 24171692.8 18891514.48 23571257.34 AMP 2432097.065 2732720.557 2668019.826 3969358.939 3418563.229 3282207.256 1756009.618 2122409.864 1571014.121 1184374.922 1478433.279 1133782.784 997114.6447 1049186.971 1008682.362 738579.0485 851123.8204 876433.263 757990.3484 810446.2277 736978.4519 717732.7293 801003.0998 700270.7148 AICAR-P 10014.72677 13497.90308 11732.18494 6047.461658 9250.260161 8447.181064 12299.27754 19575.17857 17185.56688 13741.87384 13545.90717 10716.64417 9053.216455 13540.56023 13110.96103 15968.80715 15449.54729 10492.94739 25030.07398 16588.94241 26167.15694 16318.75373 13696.20979 18879.03287 Allantoin 815640.1949 673357.1621 697991.6385 2187738.148 2072871.619 1833148.048 715083.3016 922482.6993 1661724.103 1563429.127 1340745.398 1373715.311 1105478.46 1003695.397 817059.7663 2033715.799 1900621.47 1688814.285 1146793.59 1565914.531 4658233.787 2163613.051 2247356.016 2288968.049 Allose 5155385.507 5241751.025 5536693.643 1282987.666 1144708.122 1094023.068 2550631.868 3624193.187 3203203.491 1241636.389 1000101.3 1332916.028 3753746.897 3740890.512 4272813.714 571168.1563 555923.9197 546024.2839 3294998.86 3579623.658 2234680.803 849278.0801 840590.5908 852904.4531 Glucose 1389037.042 1326559.914 2087291.564 1134138.651 827844.0767 1541717.332 2744692.184 3401872.365 4785816.114 1525590.408 1371826.152 1261124.929 3724774.312 1490117.523 1076502.657 1818570.566 1552695.922 1300135.981 1811560.798 3496385.74 4621791.803 2300765.1 2475673.332 2181969.327 2-Aminobenzenesulfonic acid 199216.9712 212662.1082 178619.4956 192603.8561 186253.553 157338.7379 210970.3598 217289.4425 335373.8962 234201.3154 166819.724 222470.0304 229371.135 114158.4357 169434.8751 241318.5796 203492.3184 173103.365 441626.5979 459834.5445 590385.462 415832.2324 481013.9588 451193.5259 Arabitol 4642553.684 4467354.644 4813871.883 1478340.858 1222509.339 1301230.052 4993287.122 6245050.485 5157270.857 1317654.164 1146978.65 1479289.37 2244691.343 2256065.502 2293712.491 480224.1482 395261.8658 345164.3025 2596229.916 2843856.673 1291563.302 634056.0465 650769.2107 680313.2374 Aspartic acid 9681718.35 9792374.516 9995855.44 7666017.32 6826377.76 7027310.946 5915386.792 7307375.613 6858007.429 5573006.264 5905385.011 5905959.49 5561456.215 5850763.58 6024171.619 14174047.9 16215648.33 14448766.58 4503492.446 4274414.208 15682089.13 15158844.76 13077947.67 15044508.75 Aspartic acid_13C1 3353422.368 3541234.612 3673026.847 1691486.686 1505134.831 1541371.674 379874.9334 362152.8175 346825.683 466289.9928 284842.5123 245236.7711 2821935.849 3081437.57 3308252.952 969378.2727 1157348.81 996835.4699 314762.6076 272328.4531 693444.3275 685448.1965 572801.8807 693725.5248 Aspartic acid_13C2 2366586.575 2048026.2 2429931.522 3483668.935 3637921.377 3260388.727 9297150.027 11309285.38 10715759.44 12167017.3 12415949.25 12435303.66 754886.8855 678180.522 646008.0601 769359.4168 737938.9047 879766.3585 11207014.17 10202148.44 1166680.964 1171677.799 1051692.262 1128360.831 Aspartic acid_13C3 8870119.92 8355093.779 8904321.528 7359560.227 6733400.204 6892812.405 3652785.4 4191757.605 4189746.86 4329125.252 4962480.315 4730491.561 1632208.033 1647225.261 1684998.352 4995120.955 4963170.331 4621988.693 2925308.322 3023297.822 10324819.4 9971431.12 8862772.445 10140673.85 Aspartic acid_13C4 40186916.96 39637461.18 41282465.95 20587682.35 19815794.78 19984828.2 7817072.067 9280214.313 8446574.901 2115536.514 2241216.563 2335442.327 8981795.017 9566231.962 10016699.4 17349124.86 19135899.33 17350703.42 4128389.344 4212921.553 5566827.44 5486051.095 4959918.514 5533566.962 Aspartic acid_15N1 12733340.81 12822876.68 13660152.9 13039236.77 11983206.37 12298812.4 4862108.969 5649810.338 5441475.234 2885331.56 3069861.336 3085632.309 11073427.43 11947733.77 12745332.29 11411564.22 13299170.96 11679443.92 4712195.554 4049692.662 7767783.627 7701362.783 6483950.525 7613211.184 sn-Glycero-2-phosphate 2879032.887 2458768.269 3041339.883 3422723.441 3207936.88 3242227.021 2048667.024 2746649.602 2483955.723 4078661.589 3987624.512 4333988.534 1531167.316 1251736.376 1473293.716 693872.768 794511.9046 750358.3894 1088762.673 1181861.193 800233.9858 540052.7256 441475.2688 535493.9702 NADH 1042314.342 693728.4908 675383.8229 1475551.966 819718.7704 588590.6088 161815.0446 10175.83776 19028.74541 176414.8833 208399.7026 185872.5186 129889.0487 293385.9599 102839.5514 132280.8845 160700.0155 175242.1809 8096.196546 4733.931316 134767.6119 171316.228 280741.7137 213057.1548 CDP-Ethanolamine 734114.707 977812.6461 836442.631 181190.4795 128844.197 145538.3979 1449723.786 1858365.814 1464248.95 326193.5686 348017.3505 361721.1345 418404.2824 490547.8055 506795.4688 0 1095.113508 0 236115.876 236479.5933 1521.763053 2906.50917 0 8650.607017 Cellobiose 140938.7583 76189.14886 135076.6612 109968.0341 64234.59994 56356.91287 114320.5807 192707.4923 128439.5281 149093.7271 126494.2 66832.5315 119424.8654 54576.14559 100519.431 58140.09872 35229.94219 45356.61214 74128.07162 77122.0771 105311.8806 29354.83482 52784.93833 40352.8084 Citramalic acid 1579894.406 1441662.974 1536780.281 2617673.921 2203421.631 2211101.228 7127029.947 9644611.759 7905952.717 12912738.79 13956677.69 13404278.22 1410503.373 1423340.068 1454415.511 1140334.713 1047621.194 1035683.661 24577891.89 22619212.08 3372988.154 3041685.07 2861536.439 3070707.984 Citric acid 14369910.31 14624309.13 14264918.5 16172931.79 12002689.89 13143657.82 10863417.01 15241633.63 17263435.62 12117689.92 8235481.137 11235653.64 19310032.98 20144595.34 18661805.81 13460570.7 14356083.14 11761955.45 19690118.75 22158940.49 22150229.85 9980893.638 10123696.21 10011752.62 Citric acid_13C1 5760447.513 6499279.022 5681874.729 5373052.862 4228798.076 4251516.488 1102376.87 1050273.855 1301877.142 832499.1105 801173.0699 824306.3449 11521043.8 11779062.51 12259878.59 1421994.708 1590073.072 1317532.436 2367134.831 2380603.919 1496673.265 950059.5757 760930.2024 736738.4551 Citric acid_13C2 13547869.1 14262491.87 13586668.04 11319341.38 10169408.05 10099563.3 2005161.129 1919760.166 1692112.339 963713.8853 843047.0456 1256546.823 13854889.57 14863532.5 14542333.56 1738125.705 1905127.009 1726058.155 5785542.158 6104664.596 492757.9392 273172.4501 248693.3154 278901.3613 Citric acid_13C3 13156409.16 12763428.61 13767824.04 10672766.41 10452256.66 8477028.821 2854182.306 3993937.333 3605114.5 2267788.473 2109158.575 2440827.68 8290566.951 8258817.524 8699285.902 2548156.455 3009986.483 2455196.06 15579359.35 16232950.75 1764118.793 1158821.556 946773.813 1155435.903 Citric acid_13C4 48097141.99 46157295.42 46302082.75 40557813.55 34984842.46 31012308.68 5554638.354 6397894.162 5221769.279 3861701.169 3327383.465 4278275.408 23496753.13 26714500.29 25479861.25 9953709.888 11637499.55 11027907.07 19103737.26 19838526.5 1551815.85 1855190.499 1401916.761 1312521.441 Citric acid_13C5 15493325.32 14859021.24 16555287.67 11032603.13 9741692.016 9992913.88 42697904.33 48582047.25 47994153.43 38876535.61 29237949.87 33726777.2 7556657.076 7787046.597 7984665.172 2795999.725 2725341.079 2572687.784 31685214.29 28599135.19 4594700.923 4987910.758 3961294.605 4314579.944 Citric acid_13C6 3217948.266 3166459.837 3231966.966 2083229.914 1630470.341 1648369.992 1590408.696 2284873.943 1723889.522 933764.4309 655930.5194 910598.3902 1027363.515 911700.4844 963105.5639 149609.7807 127387.7029 125093.5683 1417961.162 1735895.099 58799.77959 71698.91219 51528.03217 36912.26745 3',5' cyclic AMP 240443.806 265381.0046 239960.4509 138594.0989 103357.3668 103074.3326 221125.1591 233092.3307 188443.0067 91599.22414 70181.58347 139093.9582 51978.56901 30775.29318 58902.68366 41407.93999 48444.89368 38235.05173 31604.09565 49250.2043 49416.27681 65845.31649 42589.49094 51889.33435 Cys-Gly 25672430.16 25997514.63 27774989.8 41244862.65 37082289.17 36585410.92 4166948.117 4872950.792 2739127.848 12743471.52 12916621.71 13536524.21 16003627.25 16325576.38 17072598.9 7648887.708 7670994.258 8303567.802 7122036.671 6789100.675 3009501.475 4589641.71 3410909.293 4133368.238 2',3' cyclic CMP 11783.29069 13161.96345 15947.80928 33419.14519 44393.39369 19773.57964 12752.01402 14929.47551 16151.24771 14763.02068 16826.61851 24093.56592 5540.779964 2610.078454 4569.946181 11414.90603 16121.11602 10180.23935 5646.008179 5972.870675 9524.499358 8451.353481 3058.671651 5029.207646 CDP 38854.45933 33044.8791 37463.22971 19928.64475 12870.00514 14894.29224 42711.27424 35737.64685 46221.87778 15945.1194 5983.762435 14495.02187 106299.6396 109104.8631 95385.35301 20484.80743 17536.39511 14580.4053 137590.4996 161110.1908 39120.57158 17298.66536 14046.78271 21113.84415 CMP 337736.8469 322892.9937 334517.4622 346026.2311 317865.3537 336902.7367 232354.4131 360445.6562 276925.9127 191323.1234 176975.9635 273215.0602 243559.5297 267007.4558 268953.9254 35264.97777 50509.00762 50965.6407 318241.5366 333433.4503 92144.7783 102863.8429 87411.18665 74674.13969 CTP 1505721.696 1377689.217 1329231.739 742178.0663 515572.4271 466901.56 1331967.396 1612144.287 1610989.928 773342.4943 538607.0128 712182.1999 2433868.708 3075113.1 2761167.385 749844.2963 877685.3241 730079.0195 3174753.336 3974456.639 1537980.44 915353.1278 655914.4532 856545.8504 Deoxyadenosine 4343.583686 1808.573416 1045.733594 7511.711749 2447.986021 1240.023944 5009.485212 4019.85858 34433.5452 10844.74203 2708.409757 12356.75701 4698.083446 4942.913572 4278.687372 19887.84191 7577.781893 4035.042831 2471.397676 4963.75828 50013.12107 9122.339229 6765.910253 12578.41939 dAMP 7875.147248 5750.708145 6649.136632 6082.106414 9788.131197 6344.622124 8601.412248 17793.11966 8244.276575 9565.10341 10236.74614 7183.649942 6324.543745 3573.32401 12549.15205 0 0 0 6482.953132 7546.793709 0 0 0 0 dATP 92684.31783 74709.51361 78850.23992 49459.4121 33870.45241 29056.79919 77009.45037 82386.30467 76328.54478 49454.88619 32279.82631 54887.99203 37837.34967 53697.39776 49544.84901 78083.46135 76851.7877 69396.06406 11126.54518 10566.07148 151252.4547 91845.17904 55079.9076 84230.54862 Deoxycytidine 86135.25097 38273.36581 85636.44314 864943.9478 676754.88 718781.5741 8843.654006 17030.71018 0 161433.4184 156017.3432 190825.3458 27333.80233 27824.60606 8681.847439 27777.89443 43747.03603 38476.84233 54657.3097 77824.00193 84884.46775 64025.35984 29925.09397 36539.73936 dCMP 242563.3695 136119.0844 117329.7098 0 84566.85565 76115.99637 0 7309.52898 0 28507.32854 15016.45663 24283.74351 33037.76883 34249.18089 36874.76571 12205.28156 3057.170368 5902.288218 5159.115347 3282.989567 0 0 1169.28053 4712.095424 Deoxyguanosine 14152.43217 13221.68643 11417.07878 9695.488082 9637.794254 6452.350484 16257.24846 41051.88022 30432.20777 9157.814465 8157.11708 9431.605783 1925.493708 1099.634745 993.6375988 0 8869.93532 2062.689201 1016.502339 0 2964.348625 4721.581529 814.1764739 3566.872918 dGMP 2432097.065 2732720.557 2668019.826 3969358.939 3418563.229 3282207.256 1756009.618 2122409.864 1571014.121 1184374.922 1478433.279 1133782.784 997114.6447 1049186.971 1008682.362 738579.0485 851123.8204 876433.263 757990.3484 810446.2277 736978.4519 717732.7293 801003.0998 700270.7148 dGDP 1787206.247 1480668.501 1553795.65 1116435.149 910112.4456 748847.9337 1393701.967 1405857.181 1587369.835 919463.917 680728.1263 851972.2657 1420330.261 1677822.736 1867873.848 1056487.99 1013947.057 947417.1382 1128308.91 1556073.147 2196616.491 1183288.141 953472.5967 1199785.204 Diacetyl 1210593.704 1195531.624 1283025.747 1031075.903 729505.3002 687051.3576 1455175.232 1830018.429 2904831.699 1586855.038 908475.5618 1167865.48 1508703.034 1249784.945 1096137.03 1164546.658 1085366.714 545257.9777 1469754.792 1391563.032 2331675.178 2326967.654 2283537.779 1819326.661 Dihydroxyacetone phosphate 3610647.345 3683805.462 4306965.949 4703387.486 4153352.339 4394542.442 116392.6787 141455.828 100223.7328 515025.6707 426877.8363 621455.4229 1703970.361 1765585.055 1695413.857 843658.2575 916401.7639 956834.6481 293491.556 374149.6527 1444302.926 1386345.912 1192596.962 1260764.066 Dihydroxyacetone phosphate_13C1 128937.6282 134516.3413 124752.1465 237418.9 184637.804 152977.6265 5911.083982 7879.974527 0 35238.99163 42757.95357 53023.99397 87113.46698 108786.2732 95245.46393 18928.10584 28783.26552 5223.090632 30882.78826 46084.7575 0 5171.05017 6203.681149 6766.981041 Pinitol 845973.8713 1068094.386 796237.776 11173329.33 9828843.235 10029729.58 265093.4106 361520.1541 263118.5472 1100551.464 1366693.952 1298895.545 255553.2033 205804.1058 339565.434 15434147.14 17250474.24 16679792.79 235723.0088 226371.5251 9896703.239 9447127.156 9647508.483 9239630.228 Ribose 5-phosphate 277515.9007 242951.277 300968.2965 305066.471 225005.5878 224478.6347 63212.05683 60046.41788 45865.95821 78924.02879 69081.12026 111793.0149 169597.6282 118803.9979 176404.0516 99484.87711 67917.63485 63110.89665 93829.37252 98553.61036 120123.6373 66570.20782 89479.38612 108904.9174 beta-D-sedoheptulose 14840.10948 20101.8982 7490.213326 32452.08293 6443.288557 5018.630609 7409.821042 8357.690264 44302.94574 30753.2678 4792.14142 22594.58037 0 4809.958669 25025.48118 43911.45802 16731.13801 10747.57357 27803.32191 23555.95581 160930.9564 53347.42009 51845.47481 51254.94832 dTDP-glucose 46471.77 34939.39357 45176.59544 13161.17173 7726.407036 7956.600923 132941.5225 165826.5813 177028.2297 59428.11304 43056.12868 47954.65101 30448.86136 35427.27991 41307.63008 3802.141655 7128.674185 5790.05088 53835.76631 65519.31461 10626.61791 10637.4608 10074.90906 15094.11558 Erythritol 1143013.878 1249889.2 1285317.234 463071.6932 470224.9869 509930.1795 394439.8934 409012.1016 546974.9238 273744.6736 264212.497 359043.9587 762939.6221 526518.6095 406385.7617 229726.7632 160589.0346 115029.3396 568077.2014 609590.9844 553972.0207 190855.6575 380784.5315 156930.3013 Ethylmalonic acid 4456990.529 4502577.953 4430904.851 4532329.925 3874816.791 4002335.82 894947.9381 891480.5257 1015611.09 527946.1306 878573.9641 754030.4587 4730279.822 4506934.365 5115663.817 479336.1288 580747.0389 465198.3762 1648811.692 1541561.955 717559.458 200573.4142 367840.036 567372.9168 Fructose 6-phosphate_13C1 1866759.236 2036863.295 2057271.235 1385057.817 1284481.321 1821542.729 1050425.244 1362432.417 1195931.467 1107753.85 1042654.577 1193553.01 1100080.858 1064444.094 1093752.31 1155070.797 1230080.718 1220884.979 1010443.512 1158030.311 1249291.146 1305794.437 1070759.021 1239329.947 Fructose 6-phosphate_13C2 625425.6655 602944.861 628967.8108 442628.8423 395425.3983 509103.4778 377551.0545 478354.7604 435875.1308 556491.6864 603662.0132 656225.7967 262694.2231 275080.0427 277006.5341 324614.3867 337372.5921 337365.4897 271843.7529 299416.296 340401.7261 348064.4492 252898.2626 347749.6376 Fructose 6-phosphate_13C3 15142.36031 14831.36947 11636.86457 7530.748586 10946.74999 10345.16447 5903.562807 7287.899715 7864.524751 6459.805448 1013.946064 2775.915627 2929.196262 5808.823187 6167.970001 2786.446635 3804.713858 3862.319661 2368.829993 16528.52626 3710.895395 6614.771653 4157.509543 5041.695037 Fructose 6-phosphate_13C4 819.5685482 3512.999301 1257.39943 8031.585499 8586.770839 3795.978914 918.1056298 1229.346596 3333.703561 8588.494377 6013.14527 5117.146716 736.7609596 0 5860.751089 4315.657174 5829.017853 6442.500823 5108.059075 8531.228383 3250.585417 6542.375218 9207.222135 772.118958 Fructose 6-phosphate_13C5 30781.68547 20783.39452 12532.0622 5119.833848 2167.312435 4401.265302 1812.813535 673.9173192 1966.202318 4674.367926 16633.60144 10330.37991 12182.8216 5922.5208 16616.68957 15998.65477 12558.3774 11179.88518 3744.225438 1103.046892 6702.576892 12242.84101 12563.8646 16340.33107 Fructose 6-phosphate_13C6 1705938.872 1567389.441 1674298.15 3198965.235 3035884.472 2579331.908 1188456.7 1460222.891 2515341.346 2278769.659 1888825.442 2213846.61 1491367.645 880865.0476 1192105.657 1847562.09 1859175.427 1637625.098 1824573.245 2196038.714 3294066.491 2161366.105 2110751.691 2092019.029 Fructose 1,6-bisphosphate_13C2 502988.2029 412750.9242 464716.49 532096.6719 322668.488 235558.8447 15213.60744 33605.44691 30940.28733 42047.53754 24761.33627 45495.57926 197354.6558 277564.1445 197084.4362 103043.3868 114715.2342 107946.6446 31737.26019 35899.51976 256175.8787 174509.2505 226485.5885 186019.2997 Fructose 1,6-bisphosphate_13C3 23621.76326 17412.89086 21570.95657 16271.95665 7967.533314 8303.940182 0 0 0 0 0 819.4327638 0 2751.974583 2316.994162 1685.441086 909.3995452 2112.360028 0 0 3580.798115 875.9489631 2953.02778 1003.561344 Fructose 1,6-bisphosphate_13C4 259566.1169 266503.8226 252607.852 88532.76413 98473.78558 99151.87447 361056.948 339474.5822 344815.5224 222935.3551 154305.2185 203112.0163 198113.2059 163252.5062 181364.1607 11079.80102 7829.782515 13999.01702 161143.7128 155103.539 51468.12974 12549.98083 8062.11524 13506.48014 Fructose 1,6-bisphosphate_13C5 3246.849044 1778.845995 3433.213659 24850.09261 18151.67188 11112.08362 0 803.3452139 1379.686174 8409.657019 2153.711156 6839.452972 1900.711509 0 0 3709.687412 2317.1377 958.2502038 1243.37087 3795.842724 17709.58847 3814.177641 1332.97426 4760.393898 Fructose 1,6-bisphosphate_13C6 5586.527234 3110.47607 4600.415954 2240.146294 0 1097.989252 7557.591021 15225.27806 9750.989566 2676.648711 1773.175963 1170.681791 3077.675186 0 1023.694224 2298.002644 2022.981739 2756.051805 5797.114898 7173.81959 3500.281593 6006.907239 8608.159428 4675.554973 trans-Ferulic acid 2020833.56 1692657.027 1552001.059 2109018.05 1419060.441 1151530.931 2923168.359 3940535.117 7791718.191 3731459.047 2189730.274 3281076.483 2667877.068 1696309.707 1663328.567 3280289.259 2851727.844 2198086.171 2078750.181 2708031.349 7282645.298 3044119.044 3084538.132 3142434.099 Folic acid 210921.0865 157645.2342 126514.6107 188372.7666 105699.3157 63800.0491 322298.6957 482258.8566 1127907.909 485244.1626 253314.1899 394853.6514 340875.8055 297290.3241 224767.6922 462610.391 413402.7953 251905.9104 470405.3013 684241.611 1929621.946 741226.4635 783234.0971 724556.0587 Fructose 6-phosphate 27951155.91 29378723.15 29895539.08 21030122.55 19384263.95 26413564.12 15529762.05 20221079.72 18316733.05 16258581.67 15066708.96 17546656.28 16026514.73 15732319.44 16409525.95 17218555.79 18830027.76 18613087.92 15067651.09 17019777.04 18792579.5 19364660.98 15724808.46 18609407.44 Fructose 1,6-bisphosphate 27951109.31 22659902.16 27593271.81 27429763.42 18341339.13 15344285.28 3867729.967 4435801.634 4127947.438 4958309.271 3365367.595 4643058.553 12718468.93 16361704.07 12813613.38 8427140.972 9741430.194 8867541.032 3928691.85 4382292.116 15966103.42 12313049.63 13834216.18 13113731.12 Fumaric acid 4208631.486 3991204.149 4561799.638 5634893.05 5255559.395 5163625.074 2296320.271 3181337.369 2993262.817 2371708.219 2924497.517 2788837.952 2199727.449 2621848.243 2688657.235 2557472.198 2652529.345 2452824.489 1693170.859 1516762.626 1678793.472 1396303.489 1327167.533 1562186.457 Fumaric acid_13C1 1551374.19 1900382.774 2004600.952 1394045.899 1335289.913 1304085.492 137974.2937 201577.1936 161300.7405 115005.9648 174467.7474 147443.2833 1586490.506 1644078.873 1614920.549 163232.7483 197738.6239 174236.1792 141596.5613 143278.986 39660.58631 75066.12643 39912.06703 53159.77301 Fumaric acid_13C2 4976198.463 4787838.671 4917661.54 4036556.47 3706595.269 3871736.111 580737.0023 742089.2355 632279.4939 507816.7439 692541.2642 572932.6096 2127493.862 2365021.402 2379323.117 353169.1874 319794.0247 315858.4012 658876.798 656683.2018 14351.67873 51996.67573 22634.78375 56800.56971 Fumaric acid_13C3 4401394.403 4603172.756 4629729.519 6323974.268 6106188.186 5924805.545 2694431.39 3411868.432 2727072.907 4567506.096 5369075.323 5061167.718 1255930.077 1163417.427 1388580.315 840561.187 820141.8581 847439.1519 1954068.129 2062764.718 641291.2838 663165.1346 703515.99 729109.0589 Fumaric acid_13C4 19941264.42 19437207.51 20087422.15 17044691.35 16470217.86 16430656.62 5930073.462 7368752.704 5779410.168 1567746.798 1829880.873 1919508.634 4442957.2 4911407.444 5051847.971 2547698.021 2743100.049 2739469.348 2435181.516 2568023.895 343590.0819 361866.3178 384407.9869 381079.4866 Glucose 1-phosphate_13C1 1866759.236 2036863.295 2057271.235 1385057.817 1284481.321 1821542.729 1050425.244 1362432.417 1195931.467 1107753.85 1042654.577 1193553.01 1100080.858 1064444.094 1093752.31 1155070.797 1230080.718 1220884.979 1010443.512 1158030.311 1249291.146 1305794.437 1070759.021 1239329.947 Glucose 1-phosphate_13C2 625425.6655 602944.861 628967.8108 442628.8423 395425.3983 434783.3581 377551.0545 478354.7604 435875.1308 556491.6864 603662.0132 656225.7967 132678.9629 138763.9667 169032.5715 91031.14517 103631.6126 88998.3615 63716.46641 115330.7332 298866.368 296041.3962 236128.6434 292511.6848 Glucose 1-phosphate_13C3 15142.36031 14831.36947 11636.86457 7530.748586 10946.74999 10345.16447 5903.562807 7287.899715 7864.524751 6459.805448 1013.946064 2775.915627 2929.196262 5808.823187 6167.970001 2786.446635 3804.713858 3862.319661 2368.829993 16528.52626 3710.895395 6614.771653 4157.509543 5041.695037 Glucose 1-phosphate_13C4 819.5685482 3512.999301 1257.39943 8031.585499 8586.770839 3795.978914 918.1056298 1229.346596 3333.703561 8588.494377 6013.14527 5117.146716 736.7609596 0 5860.751089 4315.657174 5829.017853 6442.500823 5108.059075 8531.228383 3250.585417 6542.375218 9207.222135 772.118958 Glucose 1-phosphate_13C6 1705938.872 1567389.441 1674298.15 3198965.235 3035884.472 2579331.908 1188456.7 1460222.891 2515341.346 2278769.659 1888825.442 2213846.61 1491367.645 880865.0476 1192105.657 1847562.09 1859175.427 1637625.098 1824573.245 2196038.714 3294066.491 2161366.105 2110751.691 2092019.029 Glucose 6-phosphate_13C1 1866759.236 2036863.295 2057271.235 1385057.817 1284481.321 1821542.729 1050425.244 1362432.417 1195931.467 1107753.85 1042654.577 1193553.01 1100080.858 1064444.094 1093752.31 1155070.797 1230080.718 1220884.979 1010443.512 1158030.311 1249291.146 1305794.437 1070759.021 1239329.947 Glucose 6-phosphate_13C2 625425.6655 602944.861 628967.8108 442628.8423 395425.3983 434783.3581 377551.0545 478354.7604 435875.1308 556491.6864 603662.0132 656225.7967 132678.9629 138763.9667 169032.5715 91031.14517 103631.6126 88998.3615 63716.46641 115330.7332 298866.368 296041.3962 236128.6434 292511.6848 Glucose 6-phosphate_13C3 15142.36031 14831.36947 11636.86457 7530.748586 10946.74999 10345.16447 5903.562807 7287.899715 7864.524751 6459.805448 1013.946064 2775.915627 2929.196262 5808.823187 6167.970001 2786.446635 3804.713858 3862.319661 2368.829993 16528.52626 3710.895395 6614.771653 4157.509543 5041.695037 Glucose 6-phosphate_13C4 819.5685482 3512.999301 1257.39943 8031.585499 8586.770839 3795.978914 918.1056298 1229.346596 3333.703561 8588.494377 6013.14527 5117.146716 736.7609596 0 5860.751089 4315.657174 5829.017853 6442.500823 5108.059075 8531.228383 3250.585417 6542.375218 9207.222135 772.118958 Glucose 6-phosphate_13C5 30781.68547 20783.39452 12532.0622 5119.833848 2167.312435 4401.265302 955.7766797 673.9173192 1966.202318 4674.367926 16633.60144 10330.37991 12182.8216 5922.5208 16616.68957 15998.65477 12558.3774 11179.88518 3744.225438 1103.046892 6702.576892 12242.84101 12563.8646 16340.33107 Glucose 6-phosphate_13C6 1705938.872 1567389.441 1674298.15 3198965.235 3035884.472 2579331.908 1188456.7 1460222.891 2515341.346 2278769.659 1888825.442 2213846.61 1491367.645 880865.0476 1192105.657 1847562.09 1859175.427 1637625.098 1824573.245 2196038.714 3294066.491 2161366.105 2110751.691 2092019.029 Galactaric acid 170502.7168 155979.4021 189309.5624 212157.3506 143149.9847 163947.8822 238601.977 340059.8358 312154.2359 208536.4 190259.7076 175663.8793 120947.21 116970.8717 83404.14341 21484.30823 9190.312661 15699.83145 81813.71361 119568.9986 282031.6226 50024.5698 64666.09776 79337.83 Galactitol 599651586.2 626325765.2 669255137 61059634 57665842.69 70486705.49 1194679901 1508306277 1320100839 116826969.6 102487299 153757232.2 119204766.2 113059636.2 121522413.8 8090453.499 7045312.24 6010965.206 101748052.2 100539974.6 21225535.01 10172617.2 10391997.17 10192084.53 Galactose 33416422.4 32884614.77 37005394.3 19525754.89 17825200.22 18681296.2 44694071.02 56648763.62 49298729.66 23646121.58 23708374.49 29380992.07 14345059.72 14229885.48 16328135.2 8054646.566 8559032.446 7437140.449 13170264.67 13023910.84 16370851.55 14783158.6 14298807.27 14679083.82 Galactose 1-phosphate 27951155.91 29378723.15 29895539.08 21030122.55 19384263.95 26413564.12 15529762.05 20221079.72 18316733.05 16258581.67 15066708.96 17546656.28 16026514.73 15732319.44 16409525.95 17218555.79 18830027.76 18613087.92 15067651.09 17019777.04 18792579.5 19364660.98 15724808.46 18609407.44 Galacturonic acid 275705.7797 235706.8806 280769.9793 164300.5968 252302.3666 208313.3943 280202.2619 425165.6708 451134.354 431610.5465 443393.6199 406149.8531 192904.926 184489.4743 180522.6914 23834.42945 40671.7966 24153.06366 184584.543 214891.3945 191161.9481 89390.61475 96357.58753 93044.59876 gamma-Aminobutyric acid 4344458.527 3823406.248 4431478.347 3715392.183 3669004.824 3280119.352 2586647.897 3240001.225 2967131.158 2885640.917 2913208.593 3272799.691 2988992.75 2837275.198 2975252.286 2494874.493 2642023.528 2608342.585 2656452.13 2728565.904 4768555.731 3854762.105 3066188.9 4029685.55 Gluconic acid 46273588.28 42603310.13 42975666.92 44483103.99 37320854.29 34156216.09 19101090.7 26986122.73 21238553.42 26220730.18 26586461.48 28492752.4 22534014 23358449.6 24255018.69 3285718.599 3393203.129 3136048.151 11157727.34 10499668.96 4387653.663 4610607.63 4418244.827 4645684.674 Glucosamine 6-phosphate 1372999.184 1384498.689 1575572.616 3253466.825 3008965.892 3006787.387 688629.1494 904821.7876 793933.3535 1437198.587 1592764.225 1623298.637 795305.6004 827828.6542 819135.0032 516921.0689 585048.3272 568069.5729 661734.9197 655479.3075 607105.7298 490245.3525 443987.3097 543150.5143 Glucose 1-phosphate 18350369.08 19721699.95 19125894.21 9464268.182 9585617.622 13181444.71 12370244.76 15056211.8 12052109.75 9772121.406 9994145.301 10945921.3 6983149.168 6350840.205 7409295.215 5867333.967 6027513.374 6017504.567 7441329.351 7541563.743 8120537.083 9193759.68 7556540.949 9292092.245 Glucose 6-phosphate 27951155.91 29378723.15 29895539.08 21030122.55 19384263.95 26413564.12 15529762.05 20221079.72 18314138.74 16258581.67 15066708.96 17544816.45 16026514.73 15731226.26 16409525.95 17218555.79 18830027.76 18613087.92 15067651.09 17019777.04 18792579.5 19364660.98 15724248.51 18609407.44 Glucose_13C1 1046038.376 1012713.9 1180123.902 2546392.024 2238989.299 2055731.431 2138905.15 2617182.289 2348872.66 1646047.042 1711543.073 1896481.397 141515.6105 129787.2737 104474.5267 1651273.736 1642424.982 1620070.179 311241.5033 335259.1413 2127582.241 1933309.837 2047938.77 1940563.809 Glucose_13C2 130634.9128 77384.70971 93769.82352 538177.0978 441939.0936 440695.604 24415.94589 48490.26312 136855.246 207729.8186 154016.6088 189316.565 104878.333 87020.22942 61289.09058 70826.89249 79529.43236 79524.77157 94599.01704 130568.8223 246783.8808 91915.02853 94731.61517 116128.2601 Glucose_13C3 152193.2007 107735.3531 112884.5688 389253.5666 312413.6167 325361.6942 53095.78268 84354.37547 162040.3401 178088.3588 131198.5992 203136.8838 88199.29534 72708.43655 27822.65705 134156.5976 115117.357 93256.23405 110290.5254 139750.9012 344242.5334 124552.3343 135575.3777 123845.7925 Glucose_13C4 7366342.663 7251747.403 8117381.187 647309.3521 700643.4772 757471.875 14443725.3 18302253.27 15563569.59 1254892.594 978742.3613 1651180.855 1287805.421 1276526.661 1434407.719 27341.50006 32207.23653 39066.38218 835600.1217 1051060.507 105471.2115 38489.87491 63866.18089 66802.97641 Glucuronic acid 275705.7797 235706.8806 280769.9793 164300.5968 252302.3666 208313.3943 280202.2619 425165.6708 451134.354 431610.5465 443393.6199 406149.8531 192904.926 184489.4743 180522.6914 23834.42945 40671.7966 24153.06366 184584.543 214891.3945 191161.9481 89390.61475 96357.58753 93044.59876 Glutamic acid 37567616.67 34961179.64 37998435.25 32500627.63 27833762.85 28268463.3 22676752.15 28528220.04 26880104.8 24449613.54 25834347.15 26174738.96 25063190.37 24234651.2 24882350.7 21833662.83 23208970.34 21940455.5 22057745.45 22244417.71 36064276.82 31113995.03 27588326.55 31066105.17 Glutamic acid_13C1 12941087.49 13467618.4 13851232.56 7186995.376 6561740.951 6164068.324 1684911.369 1252408.012 1621516.682 1617418.546 1315050.52 1006324.674 13731996.65 13772999.35 14285576.69 2218840.62 2238282.088 2152463.951 2152734.96 2109712.772 2218470.035 1884997.116 1766739.147 1830711.333 Glutamic acid_13C2 15304332.89 14694725.83 15808117.14 8961982.483 8219988.368 8375936.865 2709386.14 3131627.418 2734578.895 3579383.384 3998217.163 3726370.19 9538701.628 9572137.482 9696097.968 2137474.027 2070944.847 4285588.966 3388261.997 3395058.229 1977929.293 1634579.561 1607681.613 1734123.385 Glutamic acid_13C3 62234698.16 59221899.44 62587673.12 35048679.18 32904853.8 32263446.14 5872224.018 6399350.901 5536564.983 3030624.53 3039592.551 3453715.389 26552657.67 25176652.58 27180500.94 12418906.12 13250279.95 12595998.8 9374774.565 8610052.682 4412778.524 4224119.359 3736905.149 4093538.729 Glutamic acid_13C4 17057281.76 14754567.85 16765306.76 13319349.57 12505527.54 12000283.78 6019865.314 7305617.959 6430266.89 6983530.321 7435264.686 7587559.647 4478965.501 4369407.332 4581047.38 6211174.47 6276642.616 6395477.737 3915108.604 4076779.082 8345834.696 7978499.508 7434339.8 7935638.182 Glutamic acid_13C5 319033171.9 288285055.2 318194429.3 278659828.6 262431797.5 254435604.8 129909301.7 160491050.1 136991355.9 161596560.3 170899154 175417465.5 69090022.58 66955900.84 70575604.87 142530553.2 146471683.6 145029498 84685783.14 84147597.19 199346733 188676531.8 173066843.7 187880368.2 Glutamic acid_15N1 52299158.42 48846340.27 54378065.71 56229190.08 50413993.6 49226515.43 25840160.68 31345990.57 27296187.02 24729161.67 26049455.69 26417550.98 54280557.7 54095090.71 56164903.93 17089638.7 18244541.44 17589918.05 29966600.81 28151139.3 15368002.36 14795248.83 12913606.09 14513433.25 Glutamine 38987324.64 31781376.64 32930206.71 97277988.21 76079254.9 89877624.59 22940653.79 28756140.66 37516181.98 43753275.16 40696341.36 43879215.16 39771560.5 31519335.81 30743360.45 49855534.78 52169551.98 48217335.49 55467904.51 53729404.66 84854558.2 85952897.41 70359756.2 84679253.63 Glutaric acid 4456990.529 4502577.953 4430904.851 4532329.925 3874816.791 4002335.82 894947.9381 891480.5257 1015611.09 527946.1306 878573.9641 754030.4587 4730279.822 4506934.365 5115663.817 479336.1288 580747.0389 465198.3762 1648811.692 1541561.955 717559.458 200573.4142 367840.036 567372.9168 Glyceric acid 196641.2608 215219.6963 185495.3439 365270.1908 312614.9733 355364.6616 158196.6321 196440.0305 336761.4385 337105.1401 288127.6941 349229.73 130650.8742 76009.5879 122210.6781 163323.4351 163204.8489 121370.9475 206716.6219 281353.8937 477529.6835 240238.6899 227414.6554 246982.5827 Glycerol 1442571.905 1378778.297 1493829.62 1290251.97 1333674.368 1519802.758 388893.1152 526656.3211 532656.5723 543196.1035 442225.2081 595741.8477 749351.8182 1125249.72 915158.5695 455628.7508 615610.6171 611020.7342 597434.4122 745288.3785 583377.8309 505918.4668 444310.7464 577346.6768 sn-Glycero-3-phosphate_13C1 76228.17886 50287.33665 96989.46204 93578.62939 103599.9462 88904.4471 50977.04963 84012.20871 66186.68525 120168.9761 121789.2536 124047.4082 30972.21003 47534.3781 19807.22751 33521.77182 30330.63905 25913.6348 32406.3393 18438.32588 34155.0029 52478.7437 63106.23374 62574.68294 sn-Glycero-3-phosphate_13C2 295168.4602 411858.0203 483309.9207 93367.8881 121172.8122 123178.5201 149377.6631 182861.0056 92228.925 82772.88095 218856.1574 142817.4602 232469.1248 193943.2713 240223.5364 0 15052.34878 21227.73517 199058.4341 184132.1908 11326.5362 38533.05788 43634.26081 51289.78543 sn-Glycero-3-phosphate_13C3 0 0 0 0 0 0 0 6262.830958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 sn-Glycero-3-phosphate 29342735.37 37370832.72 39558399.44 9859055.568 11957177.83 13802471.45 14339333.64 17586051.46 8558707.266 11478759.33 18050308.67 13538811.98 18601791.32 17958487.82 22646071.72 3903853.528 4454488.639 3852638.264 17951706.19 15100258.94 4782879.086 7432639.171 6438898.753 7276866.221 Glycerol_13C1 6225188.811 5862341.414 6272531.835 5631705.417 5365009.054 5481924.765 1512317.55 1808554.173 1783865.804 689373.8753 756828.8791 766329.0292 2283328.73 2567843.093 2715282.536 1856192.706 2181310.26 1982249.33 1262664.536 1284339.771 678236.0253 629200.9211 587890.629 605038.3012 Glycerol_13C2 71198.79862 31501.57585 37122.93956 267023.794 200609.208 290488.8404 68829.18796 70496.2489 370990.0819 144025.2536 110235.5621 175344.9944 106571.2168 87352.43315 48170.37996 274359.9045 276436.8136 342393.1681 112162.424 137989.1646 794093.5772 227043.836 258238.7848 275305.2288 Glycine 1183246.237 933065.1915 695273.5462 5826942.768 4785287.077 4638321.294 805184.2885 1103072.193 1372153.034 3000634.996 2584078.033 2961895.131 821382.399 670886.4946 624523.9491 1173108.213 1523581.71 1207222.462 1335561.29 1492178.835 2156218.384 1693386.829 1653905.431 1291100.783 Guanine 566621.2672 1054222.581 837995.9972 99482.57517 268671.3583 137908.1514 1119349.674 1576662.494 759111.1056 530829.6722 471897.2776 303401.616 1206417.377 1207642.75 1269119.462 134155.5621 72629.4809 82533.25604 1053321.397 1418633.573 122016.4609 199073.0761 122761.5456 51635.88727 Guanosine 174582.4874 203370.212 212343.2792 82568.6291 64172.1223 51384.44229 226842.7619 278156.8822 241659.8644 69255.53966 90222.72394 117361.5724 179971.6606 165315.1503 139620.71 19264.9664 23948.56304 25800.87645 163888.0488 198118.8832 32648.7396 24829.40983 17101.36987 24063.33996 GDP 25277.76312 25422.44334 19036.13322 63364.22984 18868.93552 21381.77829 118166.3323 199241.542 219548.0905 141032.8058 85925.14592 125413.7989 153722.5127 121663.9352 144774.3074 73223.68439 60846.6612 61067.84312 236160.5994 271039.0995 112166.9049 57685.09407 76277.08096 60316.69965 GDP-mannose 93198.26945 77108.48742 64068.42605 54151.37763 35221.27226 31341.16705 192262.5821 242819.542 221187.0669 92161.0918 55395.17939 94064.32572 96797.24417 115404.4519 103912.4752 56114.29407 75249.53103 55689.81403 193678.9486 209332.4558 87704.70615 94312.23153 76821.97956 78746.53186 GMP 8641.801909 56743.94197 41632.74736 62799.06931 94796.59923 56470.14294 47037.30027 59038.60566 31577.71933 27031.64083 62690.7224 20003.40641 51384.71897 67210.99052 68600.1543 28758.77227 33251.60551 29711.5363 43666.91041 74004.22105 29118.48177 33032.12618 29381.67034 42330.53295 GTP 876954.8627 623102.1161 646612.1558 608789.0007 361997.0398 340414.8257 827253.5821 1025785.411 1000944.515 570562.5312 342244.9103 461919.765 1012804.081 1339989.251 1154406.147 513627.7438 468546.2945 423563.7012 1330491.903 1618518.558 1337328.811 509532.2124 367730.8484 536859.8254 Hydroxyphenyllactic acid 1010048.069 895185.2931 999165.3067 2741342.872 2232513.363 2112034.29 584881.95 838923.615 999232.2592 1800877.562 1693653.223 1939348.142 498710.7056 393510.3308 384462.4082 971797.8895 1030423.574 948344.5595 641222.16 799692.1788 1594837.151 841890.6653 904865.424 822223.9122 Indoleacetaldehyde 172084.8653 166188.7683 162463.5477 208855.8646 137317.8889 131050.4607 281813.0451 329249.9617 544316.6541 260299.426 192872.4902 315054.8338 256554.0422 139935.1782 145570.859 230689.0876 264379.2785 185813.8052 208456.9626 248757.9386 481139.3202 233033.9896 181830.9531 258964.2004 IDP 0 5952.328766 2712.94824 27625.42679 5397.417384 3274.567051 10630.99049 7187.490679 16297.15244 10527.95054 1706.959958 8722.705642 8526.532754 8373.068859 8391.284019 2713.246026 1135.17809 4334.539442 14951.23532 16109.86032 10279.56438 3231.190266 6964.888434 9252.471995 IMP 23561.79595 26638.63171 28215.61625 42095.79689 14852.5086 24060.98401 31056.4487 51180.70009 48813.08823 12908.42117 14301.46917 14154.54645 59349.13486 28080.53066 74717.22881 2792.046663 5462.583421 4777.23563 42558.13478 36870.87015 16867.10087 20681.14823 11889.87413 12320.85578 Isocitric acid 14375129.62 14641948.34 14264918.5 16172931.79 12002689.89 13143657.82 10871702.54 15244874.69 17263435.62 12123316.9 8242102.792 11235653.64 19310032.98 20144595.34 18666620.53 13476884.34 14359587.99 11777081.51 19690118.75 22170189.64 22153124.74 9993925.64 10144664.24 10015900.55 Isocitric acid_13C1 5760447.513 6499279.022 5681874.729 5373052.862 4228798.076 4251516.488 1102376.87 1050273.855 1301877.142 832499.1105 801173.0699 824306.3449 11521043.8 11779062.51 12259878.59 1421994.708 1590073.072 1317532.436 2367134.831 2380603.919 1496673.265 950059.5757 760930.2024 736738.4551 Isocitric acid_13C2 13547869.1 14262491.87 13586668.04 11319341.38 10169408.05 10099563.3 2005161.129 1919760.166 1692112.339 963713.8853 843047.0456 1256546.823 13854889.57 14863532.5 14542333.56 1734354.7 1905127.009 1726058.155 5785542.158 6104664.596 492757.9392 273172.4501 248693.3154 278901.3613 Isocitric acid_13C3 13156409.16 12763074.65 13767824.04 10672707.8 10452256.66 8476940.362 2854182.306 3993937.333 3605114.5 2267788.473 2109158.575 2440827.68 8290566.951 8258817.524 8699285.902 2548156.455 3009986.483 2455196.06 15579359.35 16232950.75 1764118.793 1158821.556 946773.813 1155435.903 Isocitric acid_13C4 48097141.99 46152901.74 46294124.65 40557813.55 34984842.46 31012308.68 5554638.354 6397894.162 5221769.279 3861701.169 3327383.465 4279321.205 23496753.13 26714500.29 25476687.34 9953709.888 11637499.55 11023830.06 19103737.26 19838526.5 1556452.751 1855190.499 1401916.761 1312521.441 Isocitric acid_13C5 15493325.32 14859021.24 16555287.67 11032603.13 9741692.016 9992913.88 42697904.33 48582047.25 47994153.43 38876535.61 29237949.87 33724397.39 7556657.076 7787046.597 7983417.204 2795999.725 2725341.079 2572687.784 31685214.29 28599135.19 4594700.923 4987910.758 3961294.605 4314579.944 Isocitric acid_13C6 3217948.266 3166459.837 3231966.966 2083229.914 1630470.341 1648369.992 1590408.696 2284873.943 1723889.522 933764.4309 655930.5194 910598.3902 1027363.515 911700.4844 963105.5639 149609.7807 127387.7029 125093.5683 1417961.162 1735895.099 58799.77959 71698.91219 51528.03217 36912.26745 Isopentenyl-diphosphate 3729.260782 2290.252639 0 15604.18247 5175.687971 6325.385317 0 0 0 7900.610343 965.7828732 792.9123949 8464.771781 0 7614.418408 27332.7428 34399.92388 15859.74876 0 0 6406.711103 3070.209374 3131.437504 4617.250252 Itaconic acid 458034.323 441786.2835 298708.1355 722118.8099 670896.7323 670450.6999 1875754.153 2507363.668 2041905.381 3397235.344 3593858.589 3360979.73 445684.8647 451875.3183 363021.0561 369569.7885 362097.9037 307748.344 6339446.126 5841830.061 959113.1964 795191.314 767167.1135 955799.4745 Lactic acid 392939309.8 371427286.4 396603810.7 994387210.7 634848650 651655931.2 296216177.9 377041082.1 543239068.7 823490799.8 660794267.2 809823117.3 189951400.4 169834993.3 139074468.8 272100903.7 219834291.2 171078237.8 249847864.8 308352228.9 783776432.1 381066340.5 369745627.8 376451424.4 Lactic acid_13C1 13931057.73 13232675.35 14472859.52 36264866.88 22944172.08 23645396.43 10544012.29 12952128.99 19000926.68 29284585.28 22627437.88 28219070.29 6909095.11 6446508.854 5142671.281 9395373.236 7471777.297 5854388.405 8584573.026 11345304.81 28064642.87 13263316.04 12793340.59 13193426.67 Lactic acid_13C2 3687221.305 4041089.156 3821578.251 9566246.392 6111508.819 6529346.187 4089876.568 4838559.604 5829817.337 8694051.34 7264535.907 8425496.885 1468777.008 1631247.861 1351061.292 2068601.011 1754770.089 3690512.416 2471891.007 2887430.52 5801644.032 2710950.007 2692056.562 2714805.368 Lactic acid_13C3 7101687.821 6549081.157 6983692.666 11102430.51 6741886.776 7937697.397 10379093.68 12006395.6 10531796.05 5489545.517 5110535.465 5526286.584 1714311.691 1410101.593 1253594.395 524599.0674 353846.5216 315365.6909 1998427.485 2431320.389 460752.5586 162414.6076 146444.9366 166625.9392 Lactose 1012917.373 460325.9816 520002.6239 604684.0812 547782.5184 739461.7581 501241.8824 867067.9449 276597.6906 596172.5726 195329.5576 251529.4053 1017329.671 824648.3203 794947.0267 1415578.306 837572.5744 648362.7106 373998.1635 776876.61 293083.1372 936981.1823 612455.9395 889675.2374 L-Gulonolactone 490005.0011 584175.834 424162.2434 499248.4568 355029.3936 392384.1261 333887.9221 313345.6999 265639.3345 293102.7908 302328.6178 321101.8993 311563.0648 306645.2594 337995.9282 51767.66827 39454.6852 31941.91223 157400.9993 124611.5795 217380.3707 93341.3976 70368.0899 76493.76165 Malic acid 38708965.75 38969420.8 40714072.46 51923566.26 47468237.47 47444974.79 22232345.88 27790868.99 24966223.6 22729285.35 26299407.12 25911562.85 21745662.87 23124215.13 23205459.02 22769659.28 24056073.58 23211773.25 13631024.48 14106442.05 14792864.1 12174884.98 12796629.54 12745185.25 Malic acid_13C1 15617159.01 17428215.63 16776265.01 12758383.68 12459512.92 12268788.94 1611446.591 1779020.552 1748655.04 1320401.059 1617852.154 1592173.99 14168035.72 14786347.14 15554562.49 1634134.733 1712399.783 1725293.243 1680584.945 1463633.249 647136.3794 505123.7269 539555.3656 583055.3749 Malic acid_13C2 44055869.53 45355885.21 46844193.85 36079689.43 34641589.1 34672334.17 5910343.433 7074102.516 6057390.977 5490296.753 6515079.589 5976845.008 19549216.87 21355173.26 22159891.92 3429929.573 3754010.458 3627507.945 6588114.535 6086396.2 747090.3796 757211.7739 716327.6231 797376.5645 Malic acid_13C3 41132020.15 40818194.27 44120447.21 58677455.29 57405852.39 57012296.9 24347808.56 31098727.41 25489295.38 42250357.02 50047503.8 47730194.7 12364285.56 11460470.07 12608315.1 8201466.425 8126671 8635853.82 17954681.96 18738004.3 6491803.611 6814905.591 6723353.842 6992408.409 Malic acid_13C4 185797803 177390584.2 189602232.6 158691303.7 157379271.5 153898279.6 56617668.3 66982057.97 52447934.26 14004110.45 16789773.3 17656694.93 42574306.9 45777444.14 47554073.88 24394663.95 25513761.15 25639761.41 22158074.21 24586968.58 3540001.744 3538547.214 3785646.827 3835650.94 Maleic acid 4180732.128 4191250.448 4554460.853 5523632.198 5255559.395 5144305.94 2523037.154 2923820.266 2993262.817 2484406.134 2924497.517 2722052.98 2445067.611 2608638.899 2713579.03 2557472.198 2652529.345 2429476.879 1693170.859 1441338.469 1697181.663 1396686.954 1319245.377 1562313.292 Malonic acid 59497.52808 76529.19508 59221.72439 82821.62856 34714.659 20644.87257 75989.59303 38144.44262 216273.0066 17342.00011 47106.26905 5434.834653 12197.3114 9469.98645 11597.69579 16712.34749 9290.926582 37203.9277 24155.06377 43514.86663 12943.41551 12661.32212 0 13769.17977 Maltose 1012917.373 460325.9816 520002.6239 604684.0812 547782.5184 739461.7581 501241.8824 867067.9449 276597.6906 596172.5726 195329.5576 251529.4053 1017329.671 824648.3203 794947.0267 1415578.306 837572.5744 648362.7106 373998.1635 776876.61 293083.1372 936981.1823 612455.9395 889675.2374 Mannitol 599651586.2 626374196.6 669255137 61059634 57665842.69 70486705.49 1194457541 1508335688 1320155680 116826969.6 102519573.5 153757232.2 119204766.2 113059636.2 121505786 8090453.499 7045312.24 6010965.206 101748052.2 100539974.6 21225535.01 10173949.75 10391441.5 10192084.53 Mannose 33416422.4 32884614.77 37005394.3 19525754.89 17825200.22 18681296.2 44694071.02 56648763.62 49302851.3 23646121.58 23708374.49 29380992.07 14345059.72 14229885.48 16328135.2 8054646.566 8559032.446 7437140.449 13167838.05 13023910.84 16370851.55 14783680.2 14298807.27 14679214.04 Mannose 6-phosphate 27951155.91 29378723.15 29895539.08 21030122.55 19384263.95 26413564.12 15529762.05 20221079.72 18316733.05 16258581.67 15066708.96 17546656.28 16026514.73 15731226.26 16400773.8 17218555.79 18830027.76 18613782.31 15067651.09 17019777.04 18792579.5 19358866.01 15724248.51 18609407.44 Melibiose 1012917.373 460325.9816 520002.6239 604684.0812 547782.5184 739461.7581 501241.8824 867067.9449 276597.6906 596172.5726 195329.5576 251529.4053 1017329.671 824648.3203 794947.0267 1415578.306 837572.5744 648362.7106 373998.1635 776876.61 293083.1372 936981.1823 612455.9395 889675.2374 Methylacetoacetic acid 2914233.12 2385468.718 2851377.79 3991492.105 3103020.633 3020053.235 1178032.167 1610562.523 1994176.294 2765695.05 2273411.689 2453668.84 456452.7714 317546.5541 324217.4543 2061528.641 1576806.046 1396429.919 378789.7076 616691.7029 5171724.211 2225574.707 2094919.743 2056618.978 Methyl beta-D-galactoside 181239.211 242465.5975 203093.1279 12502.20217 20202.48833 0 382550.5814 392926.9941 378158.7907 19764.29863 18899.4144 80826.80523 18415.17691 11703.53642 4240.936947 0 12257.41851 22984.6152 17557.62511 8532.32663 0 7419.415604 0 0 Methylmalonic acid 1120961.923 1032914.36 1018967.31 7476166.05 6430816.515 5445637.454 1560710.336 1902058.256 3802286.88 5805098.531 5351310.293 5837209.475 1610101.958 1384306.775 1327109.209 1832332.782 1525439.882 1319572.518 1596313.864 2082904.758 6453050.504 2933022.932 3026546.697 2828292.265 Myo-inositol 33416422.4 32884614.77 37005394.3 19525754.89 17825200.22 18681296.2 44694071.02 56648763.62 49302851.3 23646121.58 23708374.49 29380992.07 14345059.72 14229885.48 16328135.2 8054646.566 8559032.446 7437140.449 13167838.05 13023910.84 16370851.55 14783680.2 14298807.27 14679214.04 N-Acetylalanine 1128950.733 898528.2018 1079429.137 1712520.694 1566162.238 1705636.837 333973.0643 459424.128 445618.7188 586089.4682 671408.5199 604659.6643 652801.5034 603313.8037 870119.2095 346353.1488 446366.2216 500544.0836 351427.0187 380522.4372 343063.4507 361267.5989 415188.2804 312087.5835 N-Acetylaspartic acid 27251807.51 28556204.62 29530332.33 124460615.8 116588493.1 111833740.5 19460489.43 25326193.28 19863128.64 81864903.71 86534681.92 87824357.64 16521312.32 16203591.53 15933425.95 33344028.91 38612116.44 32780398.23 17788808.55 16928587.11 40720752.2 39737769.42 39218651.49 40845675.04 N-Acetylaspartic acid_13C2 1783197.616 1823197.383 1933293.537 5491127.266 4969434.011 4733486.674 2076645.341 2684924.329 2264250.585 4840074.545 5345870.526 5242394.064 720670.1179 680205.0033 702675.095 3189396.809 3503103.894 3205135.643 714144.8177 647742.0614 9060260.644 8651810.488 8922431.735 9202681.607 N-Acetylcysteine 97362.51932 39751.8348 75220.11652 628959.0156 563856.5545 591526.072 0 4947.86397 5218.667638 109928.5611 112194.0019 125529.5316 103537.6047 124364.8032 90968.40193 45292.32709 63531.24093 47163.1167 20906.52106 53547.97096 72552.30953 36474.40762 25371.67813 16848.56541 N-Acetylglutamic acid 1057025.98 1085076.285 1083509.522 33042185.38 30966598.39 30632870.52 1081372.265 1184691.995 1147139.893 5352657.545 6246890.21 5904965.254 785629.5321 763181.8594 813030.0129 12234334.04 13756772.17 12890847.68 928055.3344 1000665.228 11938043.32 11090306.92 11505671.02 11004994.59 N-Acetylleucine 28352.06568 24989.11109 27864.76036 18482.89527 36327.81272 27241.39256 30766.29929 28856.77393 44794.50375 33037.91518 46385.6771 38872.70431 38457.91755 39551.64248 25738.76532 24182.60644 31583.72595 17986.47401 12414.63757 60238.94537 50225.4488 39372.54964 29139.41893 51850.51773 N-Acetylleucine_13C2 537833.9333 492205.106 577177.8211 1076030.122 918581.4969 919761.1202 690684.098 921359.9676 1945086.874 1129528.113 736987.953 955781.9707 986462.3545 865187.9062 703699.8346 1049592.306 901877.1165 665433.9208 1099351.945 1307486.177 2688440.348 1279764.016 1309142.22 1337197.932 N-Acetylmethionine 2712102.432 2394535.95 2587148.578 11823235.07 10543439.48 12456493.24 477863.0653 481989.0359 640685.9955 2164358.615 2400787.565 2438755.762 1784061.881 1882814.988 1775612.988 1881788.022 2154880.851 2058522.786 690917.8339 805775.5921 1248198.691 1211849.548 1003199.452 1165981.841 N-Acetylmethionine_13C2 1849532.507 1538185.987 1515620.521 4578268.354 3822724.833 4096675.337 1719648.884 2380121.789 4332883.515 4720345.511 4165118.614 4743721.836 1770020.836 1375683.843 1118348.275 2578804.053 2379669.301 1931202.96 2131615.763 2733346.263 8238481.872 4277572.83 4519930.567 4316025.301 N-Acetylphenylalanine 361278.4739 155515.4973 80725.40207 61853.76351 254013.1994 354887.3074 222926.3729 107738.3097 465869.5634 367200.8482 264127.7002 305629.3241 170001.6426 130202.7538 191491.8961 167199.3128 370306.1102 260547.7201 179351.3037 289429.6551 329269.2805 307952.8281 221313.559 320344.2743 N-Acetylphenylalanine_13C2 74315.32181 364680.1466 73518.0116 215081.9676 275618.5383 212114.0071 0 8880.340858 19112.4086 94413.5221 512710.4876 384495.6143 157200.4101 40421.35196 391960.5579 66784.16551 175219.6246 192683.9839 79698.86026 54654.47395 33234.67122 75133.19441 42205.82752 65846.03851 N-Acetylserine 8181766.449 7565651.903 8570841.825 24767831.65 21454379.42 22109191.86 1185198.85 1413775.869 1318725.629 7079385.546 7598525.161 7700154.27 4938076.019 5399665.466 4664690.652 3913927.714 4217535.685 3870886.847 2476286.143 2377873.245 4325221.326 3772272.061 3614283.139 3967885.361 N-Acetylserine_13C2 15304332.89 14694725.83 15808117.14 8961982.483 8219988.368 8375936.865 2709386.14 3131627.418 2734578.895 1477413.43 1429629.828 1567738.097 9538701.628 9572137.482 9696097.968 2137474.027 2070944.847 2075865.039 3388261.997 3395058.229 1977929.293 1634579.561 1560661.338 1734123.385 N-Methyl-D-aspartic acid 37567616.67 34961179.64 37998435.25 32500627.63 27833762.85 28268463.3 22676752.15 28528220.04 26880104.8 24449613.54 25834347.15 26174738.96 25063190.37 24234651.2 24882350.7 21833662.83 23208970.34 21940455.5 22057745.45 22244417.71 36064276.82 31113995.03 27588326.55 31066105.17 N-Methyl-glutamic acid 133416.7234 127042.7396 208430.0209 467780.4777 448849.9245 404641.8075 92892.39018 63637.58101 124105.3799 313392.6886 308057.6605 302406.9459 218308.537 219021.8609 215120.8886 280584.9724 271217.6734 236226.9959 331833.6444 309705.4068 500715.344 441246.122 436939.5861 440325.4269 O-Acetylserine 8181766.449 7565651.903 8571635.798 24768853.56 21456559.43 22134385.59 1194183.556 1413775.869 1319102.308 7082302.81 7598525.161 7701838.25 4941368.718 5399665.466 4664690.652 3913927.714 4221082.271 3872908.589 2476286.143 2377873.245 4329321.943 3772272.061 3614283.139 3966012.101 Oxalic acid 676876.4939 726454.1586 680712.4694 660952.7549 679308.7899 664399.7483 808260.8373 859526.5679 1092765.341 864861.4973 751543.232 791101.0458 731779.3214 621084.0224 610633.9427 703088.4467 873849.6028 798132.8159 819477.4973 809400.2892 1050471.128 876724.9632 794924.1755 848645.6522 Oxoadipic acid 214758.2588 171391.0204 406166.3756 123633.2467 84563.27229 53033.84417 319883.9155 368904.9043 628384.6412 283282.5173 277160.3129 207403.9474 298465.8069 215306.0155 252657.8551 307578.2205 240455.8933 279773.7461 394370.7248 335959.7284 633432.6848 434333.2938 385829.5379 411772.3458 2-Oxoglutaric acid 2387656.85 2260953.894 2457804.25 4175362.429 3589015.04 3533608.046 6076928.395 8124708.183 7006551.557 5413380.611 5767533.382 5693316.027 2207834.837 2306541.766 2578278.185 526843.4097 559531.1297 574955.6551 3583122.242 3577470.034 1219299.852 679140.749 762299.3359 736072.8407 2-Oxoglutaric acid_13C1 739959.2874 818198.255 854821.4211 930957.5268 770097.5796 752452.071 408164.0071 531946.5526 474688.5705 294587.906 338490.7182 343432.1258 1309155.426 1376641.684 1608117.169 26665.13928 35857.87479 37089.91068 334069.4542 297144.9103 55050.69846 27157.73207 34196.50964 35266.19189 2-Oxoglutaric acid_13C2 1012401.251 998857.5245 1004400.302 1186084.759 1066238.188 1067917.368 755328.8639 953753.5268 792155.9278 268191.2117 288330.0544 266930.6944 1017319.679 1044616.529 1234348.938 15665.36415 32221.69872 27576.29187 643560.8929 613449.5911 5631.351028 6065.115621 4737.557747 3861.957097 2-Oxoglutaric acid_13C3 4144903.246 4043775.613 4319656.336 4570991.216 4225503.014 4251694.941 1841544.712 2012990.444 1707438.908 502872.9423 587213.955 615181.7859 2873846.24 2942818.165 3471525.22 287647.0139 230232.6365 282353.7169 1989746.784 1857509.292 37435.37015 38773.02182 32704.42409 49002.25013 2-Oxoglutaric acid_13C4 1201797.622 1167817.817 1243491.258 1746190.325 1658890.949 1704934.838 2014526.228 2623104.009 2214486.238 1840179.747 1989581.666 2048793.331 500995.0856 542637.1456 641266.0701 161229.5022 165900.5785 181468.3892 882059.4782 949533.6632 108984.762 137325.5714 166007.8861 141859.3068 2-Oxoglutaric acid_13C5 21447778.65 20350326.88 22970188.28 39020617.6 35879698.08 36135722.42 42408489.93 54096411.85 47355318.42 40525666.85 43970831.08 43725713.92 8470744.622 9010523.005 10179787.84 3194702.313 3223074.232 3593206.686 19231119.1 19411298.13 2500737.286 2638832.051 2761418.452 2699666.811 Palatinose 1012917.373 460325.9816 520002.6239 604684.0812 547782.5184 739461.7581 501241.8824 867067.9449 276597.6906 596172.5726 195329.5576 251529.4053 1017329.671 824648.3203 794947.0267 1415578.306 837572.5744 648362.7106 373998.1635 776876.61 293083.1372 936981.1823 612455.9395 889675.2374 Phosphocreatine 0 0 0 25043878.7 20215536.38 19112629.66 17568.04959 30944.3283 15725.19542 13755914.26 14785760.45 15379143.16 4757.253488 0 0 1137128.254 1232952.876 1114821.159 10156.76999 0 2755250.41 2655570.773 2469216.637 2665621.69 Phosphoenolpyruvic acid 491397.8456 352554.9394 454359.6873 635730.1348 432247.3963 365993.08 31767.46864 27291.47354 37839.49065 65307.13316 28426.33506 43878.84251 164775.0268 152100.654 188480.8534 182294.5443 194350.4622 212327.9196 32315.66289 67043.25531 232620.5903 196156.5072 200900.6045 209695.6254 Phosphoenolpyruvic acid_13C2 2086794.01 1828708.046 1897622.009 2693099.397 2105551.617 1844097.873 3023977.653 4566288.586 3587230.355 5854685.926 5571447.398 6073865.113 2206665.561 2199778.297 2332287.92 82360.71712 116642.8697 76944.63151 4110660.616 4049126.28 174712.373 164479.6175 114385.9556 131040.2636 Phosphoenolpyruvic acid_13C3 40728.99877 23997.54339 42730.1708 78940.78816 61274.31536 39833.42993 119619.8818 153546.4597 99305.79885 194997.0708 174346.9713 181685.5373 72757.98989 59387.63305 67243.83803 48464.92941 36394.25743 55939.14965 117305.8251 99979.88657 7058.890308 49614.78869 51321.53744 63743.49993 Phosphonoacetate 98886.32269 106057.734 98122.08358 45543.3607 62253.71805 89989.59235 31205.22599 45261.59429 26356.14368 33960.63974 37262.5572 28057.09267 33816.69448 24509.08979 39769.17563 41843.00491 40636.60523 30762.63446 38256.61573 40244.53995 46930.4613 41862.99183 22413.53826 35504.98867 Psicose 433797.1512 430317.3344 552769.5217 1899142.773 1772866.996 1539418.593 1252793.981 1587368.042 1253601.891 5599019.213 5923572.931 5735646.699 85438.66417 86752.95973 62549.21498 848847.2837 952930.1989 885728.2651 314214.4322 379511.7329 4828126.693 4507405.898 4671712.652 4678198.178 Pyridoxal 5'-phosphate 344680.0447 344610.3879 434512.59 457017.23 329494.6894 397221.9953 411622.3036 581648.1353 302062.2196 359969.7309 402342.743 433996.7081 212178.822 194376.9301 193631.124 75928.30302 135128.7431 138160.3109 228241.0346 174520.5285 61623.34186 172851.8879 127970.643 153582.6962 Pyroglutamic acid 20147941.78 10953622.99 14129367.68 27378456.61 21928881.14 18923948.56 16909008.52 20169404.7 40307232.31 24112276.99 16430452.98 24507589.22 13223052.83 10779038.37 11440715.07 10443370.03 9225528.869 8982532.848 24057009.9 27726033.72 52371207.65 14764927.84 30506869.09 17908831.9 Pyruvic acid 3209175.932 2980930.644 2643736.854 7330363.043 5695389.418 4982317.808 8610852.837 13954320.33 23016931.09 13316283.95 8923588.966 11663733.39 5665372.772 5038512.14 4319714.799 10421534.53 10029352.73 6966816.825 9797179.236 12119986.87 38780887.32 15802094.67 15625671.67 14655590.95 Pyruvic acid_13C1 120743.4003 130403.6804 135949.8317 93377.1814 79937.17303 81223.32909 9875.946506 27698.01772 12519.30249 9571.581718 23488.12247 10373.13043 106693.124 135070.5939 149359.0051 11391.52864 4432.799187 8474.465136 91557.75757 63745.58899 6154.856273 13441.9819 4771.530725 4138.407322 Quinic acid 25560.70568 40727.32627 13324.60878 719039.2017 627965.5319 681067.0109 39729.14082 52152.52883 31699.5507 215033.5068 228720.875 166795.6681 38898.7406 27626.9428 50341.12683 158058.528 164292.7121 143395.6337 19265.04407 17668.94016 101950.4246 115458.6357 100493.4796 114656.1078 Quinolinic acid 600014.0136 298241.0514 670554.0743 638858.6413 712312.0197 749245.7582 365677.9 254675.0567 540371.9718 1051385.965 934999.6701 769176.9337 620092.5054 620101.119 389052.8461 116224.2477 15496.37363 12669.04044 454580.4715 359550.6467 284351.2863 126884.5194 203616.2248 120260.7418 Raffinose 39699.08641 37241.33081 78549.16515 58321.5079 46469.64747 48787.33651 96368.4509 85689.28137 52659.26254 68037.86084 69667.23937 86634.7834 89144.26594 56966.94239 103477.4115 71324.93561 84771.71761 80330.26293 74980.77455 48944.95676 62818.18887 90908.91487 91499.54543 74742.21565 Ribitol 4642553.684 4467354.644 4813871.883 1478340.858 1222509.339 1301230.052 4993287.122 6245050.485 5157270.857 1317654.164 1146978.65 1479289.37 2244691.343 2256065.502 2293712.491 480224.1482 395261.8658 345164.3025 2596229.916 2843856.673 1291563.302 634056.0465 650769.2107 680313.2374 Glucaric acid 170502.7168 155979.4021 189309.5624 212157.3506 143149.9847 163947.8822 238601.977 340059.8358 312154.2359 208536.4 190259.7076 175663.8793 120947.21 116970.8717 83404.14341 21484.30823 9190.312661 15699.83145 81813.71361 119568.9986 282031.6226 50024.5698 64666.09776 79337.83 Shikimic acid 736233.0417 862816.9106 587498.7447 606507.7582 748744.3732 684099.2758 715417.0025 650955.4951 632430.7225 707320.4708 666936.0157 682298.3873 255641.6137 247350.229 124001.0811 915981.2304 803319.5825 745274.7098 408614.8002 435726.8417 1019124.779 1093650.255 1052460.034 1119669.162 Sorbitol 599651586.2 626374196.6 669255137 61059634 57665842.69 70486705.49 1194679901 1508335688 1320155680 116826969.6 102487299 153757232.2 119204766.2 113059636.2 121505786 8090453.499 7045701.877 6010965.206 101748052.2 100551824.6 21225535.01 10172617.2 10391441.5 10192084.53 Sorbose 33416422.4 32884614.77 37005394.3 19525754.89 17825200.22 18681296.2 44694071.02 56648763.62 49298729.66 23646121.58 23708374.49 29380992.07 14345059.72 14229885.48 16328135.2 8054646.566 8559032.446 7437140.449 13170264.67 13023910.84 16370851.55 14783158.6 14298807.27 14679083.82 Stachyose 1409.736377 2113.880791 989.0338677 3733.825803 1130.638264 2509.384324 13085.43042 10433.34733 26030.16873 1782.312132 5122.343645 14332.43572 4171.087091 5011.443831 2150.659828 1458.233427 3269.469262 2629.765881 2562.057418 9388.79915 10948.46303 3405.287361 7657.679291 2729.852901 Succinic acid 1382827.868 1032914.36 1018967.31 7476166.05 6431820.546 5445637.454 1213606.321 1908981.316 3825404.864 5928530.511 5326279.948 5705564.764 1583900.19 1371839.097 1347382.796 1814736.182 1539894.31 1292372.637 1596313.864 2073170.645 6453050.504 2923799.647 2777058.174 2825168.145 Succinic acid_13C1 224157.5658 216496.3519 228545.2833 1129057.5 975856.6701 874653.6814 54478.53489 88604.23436 165231.2133 268977.2852 259133.0566 250577.668 452094.2068 434670.4284 431155.7628 99255.01855 100532.8312 65226.76309 99063.30309 130609.3009 284225.6421 130373.8053 132712.7604 125194.0573 Succinic acid_13C2 586284.4373 573934.0449 624708.4131 4063087.989 3386916.618 2982759.652 99752.78395 109242.8604 86904.29152 508682.1185 501663.8595 511119.2156 613711.2958 576092.4087 653837.6285 181836.4568 236354.4927 192384.4592 251590.3767 219075.7241 81656.24858 123750.4567 52137.24447 78442.53958 Succinic acid_13C3 131514.718 111798.0771 128804.7604 3370763.717 2739238.139 2245660.262 96096.0009 100233.3995 84971.46753 3687658.624 4301287.918 4041160.738 131943.4423 92556.04891 120246.1045 114829.1282 110641.96 106991.9552 55642.31314 69722.28792 514046.1916 451764.8956 394897.9211 442301.6058 Succinic acid_13C4 1960071.887 4139432.174 2625381.315 41954270.06 39242705.63 33381318.6 1096087.301 2924310.308 7912436.122 17453294.84 15419260.13 18064959.24 1841871.474 2403028.183 1017205.879 2930024.715 2062303.124 1808083.164 1311598.252 3198783.736 2852164.458 8263306.87 4331696.572 5125678.242 Sucrose 1012917.373 460325.9816 520002.6239 604684.0812 547782.5184 739461.7581 501241.8824 867067.9449 276597.6906 596172.5726 195329.5576 251529.4053 1017329.671 824648.3203 794947.0267 1415578.306 837572.5744 648362.7106 373998.1635 776876.61 293083.1372 936981.1823 612455.9395 889675.2374 D-Tagatose 33416422.4 32884614.77 37005394.3 19525754.89 17825200.22 18681296.2 44694071.02 56648763.62 49298729.66 23646121.58 23708374.49 29380992.07 14345059.72 14229885.48 16328135.2 8054646.566 8559032.446 7437140.449 13170264.67 13023910.84 16370851.55 14783158.6 14298807.27 14679083.82 Tartaric acid 151263.7755 75994.96944 228635.7941 278576.1934 288662.8312 320660.3945 86385.59009 177856.7272 132345.3188 282543.8009 141520.5132 311924.4176 384977.8501 221283.2773 197490.9925 213360.4585 348636.8096 351035.2494 545128.3923 446601.0761 424000.3704 376735.1673 349859.6181 401047.0842 Thiamine diphosphate 406324.6143 463767.331 462907.5144 251235.3259 181147.8731 186434.5156 404248.4889 549097.6574 444588.0315 163407.4709 131031.756 166701.0125 223964.3872 250437.922 235607.5926 19267.29395 20290.37455 26860.72363 215071.5974 223547.0429 24085.37639 17961.63506 17397.9092 17915.30202 Threonine 88565905.95 77385829.24 83111769.79 407316617.6 378226609.7 334766569.4 55828918.11 68902839.12 130054049.2 190543080.7 173638147.6 182483475.9 87847822.68 78289779.56 74501965 225873989 213886129.7 220608835.6 111604685.4 121484720.9 321268940.5 219006190.4 212891875.2 220379106.3 Thymidine 23001.84554 32101.88029 18709.40435 7962.244181 9689.110033 15155.28451 57291.49182 82762.06433 160825.6729 60371.71861 28795.3894 38244.06803 26165.01224 11618.40881 12216.4101 77969.65709 49127.4947 42751.29377 60135.7901 69872.33919 225287.3645 74821.7355 53407.33976 91347.91778 dTMP 138542.2478 105219.4528 154265.1252 242325.4191 167360.8846 153537.535 24876.78225 25118.30163 21838.06146 30644.41517 28390.49886 40837.01421 41215.20542 36468.80466 23312.27969 4321.854331 10595.88535 5763.526387 6625.151077 4645.871782 5991.134448 3446.062157 3298.559588 811.3693046 trans-Aconitic acid 846351.602 850003.6078 837153.438 890105.6489 761525.8885 746389.8238 857152.4164 1206255.819 1448011.376 893063.6907 720642.0234 834075.2631 1082991.206 1136366.925 1189437.781 645375.4665 676071.6217 559497.6493 1218308.63 1214334.53 960361.3 539870.3584 490156.1844 491052.6331 Trehalose 1012917.373 460325.9816 520002.6239 604684.0812 547782.5184 739461.7581 501241.8824 867067.9449 276597.6906 596172.5726 195329.5576 251529.4053 1017329.671 824648.3203 794947.0267 1415578.306 837572.5744 648362.7106 373998.1635 776876.61 293083.1372 936981.1823 612455.9395 889675.2374 Uracil 268669.1695 189106.4112 243285.4543 388378.8129 395923.7072 282371.9194 171468.2546 155161.9317 396408.8006 338349.935 165394.613 277457.16 141805.3883 135138.6431 63032.678 258254.2892 195940.5365 144231.6303 190558.6198 189540.9139 471954.3481 212929.7453 192670.2233 239648.4554 Uracil-5-carboxylic acid 46640.68225 49228.87322 46608.30067 36124.67483 37466.2816 56979.53261 81803.86506 48378.495 63363.01023 17726.11837 26207.6537 30064.12635 138110.7491 106551.0078 121420.6966 156809.7056 160643.2092 161979.5933 68900.55261 43696.5601 81671.8265 128788.883 102676.3305 135765.0531 Uric acid 10374.95858 4966.76629 6844.492783 35939.63277 12843.8574 16035.93138 75810.97786 164385.4742 246642.3637 207085.032 143908.593 185607.1514 109690.9952 77872.81146 48938.86051 134535.5413 135500.7811 80515.28636 184242.0185 207377.9662 766097.7032 420364.7307 393349.3539 435995.4419 Uridine 1161634.344 980087.0812 1106985.472 1307123.993 1066218.518 1095691.433 1020345.715 1522523.261 2573405.461 1476146.397 880531.2762 1321035.313 1347072.301 1230260.118 1004816.014 1296247.682 1141227.721 877241.5803 1369777.037 1690962.501 3979661.141 1620869.802 1677281.669 1574204.189 UDP 2344827.225 1537718.297 1599147.085 1472614.102 678497.0232 632168.7157 7109920.388 7483763.555 7587908.04 3466369.25 2868758.838 3116627.566 1869534.707 2328196.844 1924897.765 663043.3171 708348.9451 698859.8555 3306442.296 3833948.501 1325081.459 990987.0212 841022.2257 940373.7842 UDP-glucose 50012664.72 39343749.24 44573626.65 20813942.75 14377857.81 14980552.47 68184506.97 84976029 80885347.45 44259543.37 37270902.82 47338260.5 25514795.17 27768724.22 28111354.55 8373241.753 10209696.55 9145699.764 27254341.59 28832617.51 14563471.87 15565382.94 12555654.97 15478691.91 UDP-glucuronic acid 1850783.388 1417885.533 1588322.631 965859.3975 689503.6739 507050.8268 976749.6193 1139540.876 1540005.164 1292213.859 673856.3891 978187.4337 1143112.783 1789263.4 1302549.66 764223.2546 695409.211 575270.9145 612380.231 763470.8681 2536257.568 1028536.7 844310.228 1177635.146 UDP-galactose 50012664.72 39343749.24 5044.298114 20813942.75 14377857.81 14980552.47 68184506.97 24063.10304 80885347.45 44259543.37 37270902.82 47338260.5 25514795.17 27768724.22 28111354.55 8373241.753 10209696.55 9145699.764 27254341.59 28832617.51 14563471.87 15565382.94 12555654.97 15478691.91 UDP-N-acetylglucosamine 24341229.98 23445964.57 24765109.56 13960722.6 10177242.03 10220807.36 54515766.44 73755866.15 64593842.14 32293208.71 29595792.32 35548558.62 16329241.77 17402937.16 18508163.74 3445728.033 4350773.932 3936283.824 26329744.9 29187320.5 7255458.976 7268545.726 5377154.438 7304258.8 UMP 323968.2856 317894.3343 376707.48 363542.6759 299662.1789 304155.6884 525186.4664 501387.1209 444369.147 426968.7907 512862.1605 413563.184 244005.5964 287620.2052 277228.4756 98819.89966 134814.7056 164957.4842 279112.869 323231.4237 186366.4552 164915.2854 162092.8176 163991.9041 UTP 11623858.9 9311495.616 9609773.229 4043132.414 2844047.793 2721246.537 16934653.91 20402426.58 23127376.82 9534385.95 6039545.308 8175691.862 13995395.74 17003364.34 15407230.35 3584076.52 4240934.088 3282120.873 20598008.42 24724642.98 9092228.757 5662003.721 4197521.559 5849815.299 Xanthosine 77210.09906 69982.91623 107559.6198 77673.86278 57616.2916 57080.12835 54926.09712 66448.42915 234652.7322 77749.16214 40546.56562 72909.67162 74195.72662 76500.50672 50059.1076 74117.21878 55471.64229 27785.28487 75722.22599 124496.7756 353526.9391 105300.2071 124385.1305 119808.5787 Xylitol 4642553.684 4467354.644 4813871.883 1478340.858 1222509.339 1301230.052 4993287.122 6245050.485 5157270.857 1317654.164 1146978.65 1479289.37 2244691.343 2256065.502 2293712.491 480224.1482 395261.8658 345164.3025 2596229.916 2843856.673 1291563.302 634056.0465 650769.2107 680313.2374 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention index Quantified m/z PubChem ID KEGG ID 2,3-Diaminopropionic acid 9.8 103.0513 97328 C03401 2-Deoxy-glucose 8.6 163.0612 108223 C00586 2-Keto-3-deoxy-D-gluconic acid 6.99 177.04046 194024 C01216 Citraconic acid 10.3 129.01933 643798 C02226 2-Phosphoglyceric acid 10.9 184.98566 59 C00631 2-Phosphoglyceric acid_13C1 10.9 185.98902 3-Hydroxybenzaldehyde 121.0295 5967 C03067 3-Hydroxymethylglutaric acid 8.3 161.04555 1662 C03761 3-Methyl-2-oxovaleric acid 3.1 129.05572 47 C00671 3E-Methylglutaconic acid 8.3 143.03498 1551553 . 3-Phosphoglyceric acid 10.8 184.98566 724 C00597 3-Sulfino-alanine 9.06 152.0023 1549098 C00606 4-Pyridoxic acid 2.49 182.04588 6723 C00847 4-Quinolinecarboxylic acid 3.88 172.0404 10243 C06414 6-Phosphogluconic acid 11.45 275.01736 91493 C00345 2',3' cyclic AMP 4.44 328.04524 101812 C02353 Adenosine 3',5'-diphosphate 10.71 426.02214 159296 C00054 ADP 9.59 426.02214 6022 C00008 ADP-ribose 9.21 558.0644 33576 C00301 ATP 10.77 505.98847 5957 C00002 AMP 8.51 346.05581 6083 C00020 AICAR-P 9.44 337.05547 65110 C04677 Allantoin 7.75 157.03671 204 C01551 Allose 7.65 179.05611 12285879 C01487 Glucose 8.31 179.05611 5793 C00267 2-Aminobenzenesulfonic acid 4.33 172.00739 6926 C06333 Arabitol 7.02 151.0612 94154 C01904 Aspartic acid 9.45 132.03023 5960 C00049 Aspartic acid_13C1 9.45 133.03359 Aspartic acid_13C2 9.45 134.03694 Aspartic acid_13C3 9.45 135.0403 Aspartic acid_13C4 9.45 136.04365 Aspartic acid_15N1 9.45 133.02727 sn-Glycero-2-phosphate 8.95 171.0064 2526 C02979 NADH 8.86 664.11749 439153 C00004 CDP-Ethanolamine 10.1 445.0531 123727 C00570 Cellobiose 9.23 341.10893 10712 C06422 Citramalic acid 9.26 147.0299 441696 C00815 Citric acid 11.35 191.01973 311 C00158 Citric acid_13C1 11.35 192.02308 Citric acid_13C2 11.35 193.02644 Citric acid_13C3 11.35 194.02979 Citric acid_13C4 11.35 195.03315 Citric acid_13C5 11.35 196.0365 Citric acid_13C6 11.35 197.03985 3',5' cyclic AMP 4.99 328.04524 6076 C00575 Cys-Gly 9.15 179.04849 439498 C01419 2',3' cyclic CMP 7.2 304.03401 53481030 C02354 CDP 10.91 402.0109 6132 C00112 CMP 9.96 322.04457 6131 C00055 CTP 12.27 481.97723 6176 C00063 Deoxyadenosine 3.59 250.09456 13730 C00559 dAMP 7.68 330.06089 12599 C00360 dATP 10.12 489.99355 15993 C00131 Deoxycytidine 5.02 226.08333 13711 C00881 dCMP 9.29 306.04966 13945 C00239 Deoxyguanosine 5.43 266.08948 187790 C00330 dGMP 9.75 346.05581 135398597 C00362 dGDP 10.78 426.02214 439220 C00361 Diacetyl 9.49 85.0295 650 C00741 Dihydroxyacetone phosphate 9.58 168.99075 668 C00111 Dihydroxyacetone phosphate_13C1 9.58 169.9941 Pinitol 7.26 193.07176 164619 C03844 Ribose 5-phosphate 9.89 229.01188 440101 C00117 beta-D-sedoheptulose 7.78 209.06668 441483 C08355 dTDP-glucose 8.86 563.06848 443210 C00842 Erythritol 6.24 121.05063 222285 C00503 Ethylmalonic acid 8.39 131.03498 11756 NA Fructose 6-phosphate_13C1 10.05 260.0258 Fructose 6-phosphate_13C2 10.05 261.02915 Fructose 6-phosphate_13C3 10.05 262.03251 Fructose 6-phosphate_13C4 10.05 263.03586 Fructose 6-phosphate_13C5 10.05 264.03922 Fructose 6-phosphate_13C6 10.05 265.04257 Fructose 1,6-bisphosphate_13C2 10.01 340.99548 Fructose 1,6-bisphosphate_13C3 10.01 341.99884 Fructose 1,6-bisphosphate_13C4 10.01 343.00219 Fructose 1,6-bisphosphate_13C5 10.01 344.00555 Fructose 1,6-bisphosphate_13C6 10.01 345.0089 trans-Ferulic acid 3.6 193.05063 445858 C01494 Folic acid 10.97 440.1324 135398658 C00504 Fructose 6-phosphate 10.05 259.02244 69507 C00085 Fructose 1,6-bisphosphate 10.01 338.98877 172313 C00354 Fumaric acid 10.15 115.00368 444972 C00122 Fumaric acid_13C1 10.15 116.00704 Fumaric acid_13C2 10.15 117.01039 Fumaric acid_13C3 10.15 118.01375 Fumaric acid_13C4 10.15 119.0171 Glucose 1-phosphate_13C1 9.94 260.0258 Glucose 1-phosphate_13C2 9.94 261.02915 Glucose 1-phosphate_13C3 9.94 262.03251 Glucose 1-phosphate_13C4 9.94 263.03586 Glucose 1-phosphate_13C6 9.94 265.04257 Glucose 6-phosphate_13C1 10.68 260.0258 Glucose 6-phosphate_13C2 10.68 261.02915 Glucose 6-phosphate_13C3 10.68 262.03251 Glucose 6-phosphate_13C4 10.68 263.03586 Glucose 6-phosphate_13C5 10.68 264.03922 Glucose 6-phosphate_13C6 10.68 265.04257 Galactaric acid 10.97 209.03029 3037582 C00879 Galactitol 7.88 181.07176 11850 C01697 Galactose 9.69 179.05611 439357 C00984 Galactose 1-phosphate 10.03 259.02244 123912 C00446 Galacturonic acid 10.11 193.03538 84740 C08348 gamma-Aminobutyric acid 8.73 102.05605 223130 C00334 Gluconic acid 8.26 195.05103 10690 C00257 Glucosamine 6-phosphate 10.16 258.03843 439217 C00352 Glucose 1-phosphate 9.94 259.02244 65533 C00103 Glucose 6-phosphate 10.68 259.02244 5958 C00092 Glucose_13C1 8.31 180.05947 Glucose_13C2 8.31 181.06282 Glucose_13C3 8.31 182.06618 Glucose_13C4 8.31 183.06953 Glucuronic acid 9.96 193.03538 94715 C00191 Glutamic acid 9.12 146.04588 33032 C00025 Glutamic acid_13C1 9.12 147.04924 Glutamic acid_13C2 9.12 148.05259 Glutamic acid_13C3 9.12 149.05595 Glutamic acid_13C4 9.12 150.0593 Glutamic acid_13C5 9.12 151.06266 Glutamic acid_15N1 9.12 147.04292 Glutamine 8.48 147.07642 5961 C00064 Glutaric acid 9.23 131.03498 743 C00489 Glyceric acid 6.89 105.01933 439194 C00258 Glycerol 5.23 91.04007 753 C00116 sn-Glycero-3-phosphate_13C1 9.33 172.00975 sn-Glycero-3-phosphate_13C2 9.33 173.01311 sn-Glycero-3-phosphate_13C3 9.33 174.01646 sn-Glycero-3-phosphate 9.33 171.0064 439162 C00093 Glycerol_13C1 5.23 92.04342 Glycerol_13C2 5.23 93.04678 Glycine 8.93 76.0393 750 C00037 Guanine 6.34 152.05669 135398634 C00242 Guanosine 6.72 282.08439 135398635 C00387 GDP 11.62 442.01705 135398619 C00035 GDP-mannose 11.72 604.06988 135398627 C00096 GMP 10.56 362.05072 135398631 C00144 GTP 13.11 521.98338 135398633 C00044 Hydroxyphenyllactic acid 5.04 181.05063 9378 C03672 Indoleacetaldehyde 2.45 158.06114 800 C00637 IDP 10.87 427.00615 135398651 C00104 IMP 9.75 347.03982 135398640 C00130 Isocitric acid 12.02 191.01973 1198 C00311 Isocitric acid_13C1 12.02 192.02308 Isocitric acid_13C2 12.02 193.02644 Isocitric acid_13C3 12.02 194.02979 Isocitric acid_13C4 12.02 195.03315 Isocitric acid_13C5 12.02 196.0365 Isocitric acid_13C6 12.02 197.03985 Isopentenyl-diphosphate 7.81 244.99855 1195 C00129 Itaconic acid 9.49 129.01933 811 C00490 Lactic acid 5.36 89.02442 107689 C00186 Lactic acid_13C1 5.36 90.02777 Lactic acid_13C2 5.36 91.03113 Lactic acid_13C3 5.36 92.03448 Lactose 9.24 341.10893 6134 C01970 L-Gulonolactone 6.83 177.04046 439373 C01040 Malic acid 10.18 133.01425 222656 C00149 Malic acid_13C1 10.18 134.0176 Malic acid_13C2 10.18 135.02096 Malic acid_13C3 10.18 136.02431 Malic acid_13C4 10.18 137.02767 Maleic acid 8.67 115.00368 444266 C01384 Malonic acid 10.03 103.00368 867 C00383 Maltose 8.66 341.10893 439341 C00897 Mannitol 7.72 181.07176 6251 C00392 Mannose 8.05 179.05611 18950 C00936 Mannose 6-phosphate 10.17 259.02244 439198 C00275 Melibiose 8.61 341.10893 440658 C05402 Methylacetoacetic acid 2.94 115.04007 7757 NA Methyl beta-D-galactoside 5.87 193.07176 445238 C03619 Methylmalonic acid 9.38 117.01933 487 C02170 Myo-inositol 7.65 179.05611 892 C00137 N-Acetylalanine 4.85 130.05097 88064 NA N-Acetylaspartic acid 9.16 174.0408 65065 C01042 N-Acetylaspartic acid_13C2 9.16 176.04751 N-Acetylcysteine 3.91 162.02304 12035 C06809 N-Acetylglutamic acid 8.78 188.05645 70914 C00624 N-Acetylleucine 3.87 172.09792 70912 C02710 N-Acetylleucine_13C2 3.87 174.10463 N-Acetylmethionine 2.68 190.05434 6180 C02712 N-Acetylmethionine_13C2 2.68 192.06105 N-Acetylphenylalanine 2.43 206.08227 74839 C03519 N-Acetylphenylalanine_13C2 2.43 208.08898 N-Acetylserine 6.04 146.04588 65249 NA N-Acetylserine_13C2 6.04 148.05259 N-Methyl-D-aspartic acid 7.89 146.04588 22880 C12269 N-Methyl-glutamic acid 7.56 160.06153 439377 C01046 O-Acetylserine 5.94 146.04588 99478 C00979 Oxalic acid 11.25 88.98803 971 C00209 Oxoadipic acid 9.27 159.0299 71 C00322 2-Oxoglutaric acid 9.84 145.01425 51 C00026 2-Oxoglutaric acid_13C1 9.84 146.0176 2-Oxoglutaric acid_13C2 9.84 147.02096 2-Oxoglutaric acid_13C3 9.84 148.02431 2-Oxoglutaric acid_13C4 9.84 149.02767 2-Oxoglutaric acid_13C5 9.84 150.03102 Palatinose 9.23 341.10893 439559 C017424 Phosphocreatine 9.49 210.02853 587 C02305 Phosphoenolpyruvic acid 11.22 166.9751 1005 C00074 Phosphoenolpyruvic acid_13C2 11.22 168.98181 Phosphoenolpyruvic acid_13C3 11.22 169.98516 Phosphonoacetate 11.19 138.98018 546 C05682 Psicose 9.16 179.05611 90008 C06468 Pyridoxal 5'-phosphate 8.58 246.0173 1051 C00018 Pyroglutamic acid 5.9 128.03532 7405 C01879 Pyruvic acid 4.34 87.00877 1060 C00022 Pyruvic acid_13C1 4.34 88.01212 Quinic acid 7.54 191.05611 6508 C00296 Quinolinic acid 9.7 166.01458 1066 C03722 Raffinose 9.76 503.16176 439242 C00492 Ribitol 7 151.0612 6912 C00474 Glucaric acid 10.81 209.03029 33037 C00818 Shikimic acid 8.29 173.04555 8742 C00493 Sorbitol 7.68 181.07176 5780 C00794 Sorbose 9.69 179.05611 6904 C01452 Stachyose 10.78 665.21458 439531 C01613 Succinic acid 9.62 117.01933 1110 C00042 Succinic acid_13C1 9.62 118.02269 Succinic acid_13C2 9.62 119.02604 Succinic acid_13C3 9.62 120.0294 Succinic acid_13C4 9.62 121.03275 Sucrose 8.61 341.10893 5988 C00089 D-Tagatose 8.69 179.05611 439312 C00795 Tartaric acid 10.93 149.00916 444305 C00898 Thiamine diphosphate 9.08 423.02987 1132 C00068 Threonine 8.22 120.06552 6288 C00188 Thymidine 3.49 241.08299 5789 C00214 dTMP 7.79 321.04933 9700 C00364 trans-Aconitic acid 12.52 173.00916 444212 C02341 Trehalose 9.22 341.10893 7427 C01083 Uracil 3.9 111.02 1174 C00106 Uracil-5-carboxylic acid 8.17 155.00983 90301 C03030 Uric acid 7.6 167.02106 1175 C00366 Uridine 4.69 243.06226 6029 C00299 UDP 10.55 402.99492 6031 C00015 UDP-glucose 10.4 565.04774 8629 C00029 UDP-glucuronic acid 12.46 579.02701 17473 C00167 UDP-galactose 10.45 565.04774 18068 C00052 UDP-N-acetylglucosamine 9.56 606.07429 445675 C00043 UMP 9.52 323.02859 6030 C00105 UTP 12.02 482.96125 6133 C00075 Xanthosine 7.07 283.06841 64959 C01762 Xylitol 7 151.0612 6912 C00379 METABOLITES_END #END