#METABOLOMICS WORKBENCH juliehaines_20241125_124620 DATATRACK_ID:5395 STUDY_ID:ST003603 ANALYSIS_ID:AN005919 PROJECT_ID:PR002231 VERSION 1 CREATED_ON December 5, 2024, 7:15 pm #PROJECT PR:PROJECT_TITLE Macrophages recycle phagocytosed bacteria to fuel immunometabolic responses PR:PROJECT_SUMMARY Macrophages specialize in phagocytosis, a cellular process that eliminates PR:PROJECT_SUMMARY extracellular matter, including microbes, through internalization and PR:PROJECT_SUMMARY degradation. Despite the critical role of phagocytosis during bacterial PR:PROJECT_SUMMARY infection, the fate of phagocytosed microbial cargo and its impact on host cell PR:PROJECT_SUMMARY is poorly understood. Here, we reveal that ingested bacteria constitute an PR:PROJECT_SUMMARY alternative nutrient source that skews immunometabolic host responses. Tracing PR:PROJECT_SUMMARY stable isotope-labelled bacteria, we found that phagolysosomal degradation of PR:PROJECT_SUMMARY bacteria provides carbon atoms and amino acids that are recycled into various PR:PROJECT_SUMMARY metabolic pathways, including glutathione and itaconate biosynthesis, and PR:PROJECT_SUMMARY satisfy macrophage bioenergetic needs. Metabolic recycling of PR:PROJECT_SUMMARY microbially-derived nutrients is regulated by the nutrient sensing mTORC1 and PR:PROJECT_SUMMARY intricately tied to microbial viability. Dead bacteria, as opposed to live ones, PR:PROJECT_SUMMARY are enriched in cyclic- adenosine monophosphate (AMP), sustain the cellular AMP PR:PROJECT_SUMMARY pool and subsequently activate AMP protein kinase (AMPK) to inhibit mTORC1. PR:PROJECT_SUMMARY Consequently, killed bacteria strongly fuel metabolic recycling and support PR:PROJECT_SUMMARY macrophage survival, but elicit decreased reactive oxygen species (ROS) PR:PROJECT_SUMMARY production and a reduced IL-1β secretion compared to viable bacteria. These PR:PROJECT_SUMMARY results reveal a novel insight into the fate of engulfed microbes and highlights PR:PROJECT_SUMMARY a microbial viability-associated metabolite that triggers host metabolic and PR:PROJECT_SUMMARY immune responses. Our findings hold promise for shaping immunometabolic PR:PROJECT_SUMMARY intervention in various immune-related pathologies. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with lab of Johan Garaude (INSERM, PR:LABORATORY Fr) PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Comparison of metabolic responses in murine bone marrow derived macrophages upon ST:STUDY_TITLE LPS treatment versus following the engulfment of live or dead E coli. ST:STUDY_SUMMARY Global metabolomics and 13C-tracing analysis of murine bone marrow derived ST:STUDY_SUMMARY macrophages exposed to live or heat-killed uniformly 13C-labelled E. coli in a ST:STUDY_SUMMARY trans-well system for 6h or 18h. Global metabolomics was performed in parallel ST:STUDY_SUMMARY on murine BMDMs treated with 500 ng/ml LPS for 18h. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:GENDER Not applicable #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 - 156 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-01 SUBJECT_SAMPLE_FACTORS - 157 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-02 SUBJECT_SAMPLE_FACTORS - 158 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-03 SUBJECT_SAMPLE_FACTORS - 159 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:live | Multiplicity of infection:25 RAW_FILE_NAME(Raw file name)=F2-23-04 SUBJECT_SAMPLE_FACTORS - 160 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:live | Multiplicity of infection:25 RAW_FILE_NAME(Raw file name)=F2-23-05 SUBJECT_SAMPLE_FACTORS - 161 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:live | Multiplicity of infection:25 RAW_FILE_NAME(Raw file name)=F2-23-06 SUBJECT_SAMPLE_FACTORS - 162 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:25 RAW_FILE_NAME(Raw file name)=F2-23-07 SUBJECT_SAMPLE_FACTORS - 163 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:25 RAW_FILE_NAME(Raw file name)=F2-23-08 SUBJECT_SAMPLE_FACTORS - 164 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:25 RAW_FILE_NAME(Raw file name)=F2-23-09 SUBJECT_SAMPLE_FACTORS - 165 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):500 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-10 SUBJECT_SAMPLE_FACTORS - 166 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):500 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-11 SUBJECT_SAMPLE_FACTORS - 167 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):500 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-12 SUBJECT_SAMPLE_FACTORS - 174 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-19 SUBJECT_SAMPLE_FACTORS - 175 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-20 SUBJECT_SAMPLE_FACTORS - 176 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-21 SUBJECT_SAMPLE_FACTORS - 177 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-22 SUBJECT_SAMPLE_FACTORS - 178 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-23 SUBJECT_SAMPLE_FACTORS - 179 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-24 SUBJECT_SAMPLE_FACTORS - 180 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 RAW_FILE_NAME(Raw file name)=F2-23-25 SUBJECT_SAMPLE_FACTORS - 181 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 RAW_FILE_NAME(Raw file name)=F2-23-26 SUBJECT_SAMPLE_FACTORS - 182 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 RAW_FILE_NAME(Raw file name)=F2-23-27 SUBJECT_SAMPLE_FACTORS - 183 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-28 SUBJECT_SAMPLE_FACTORS - 184 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-29 SUBJECT_SAMPLE_FACTORS - 185 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA RAW_FILE_NAME(Raw file name)=F2-23-30 SUBJECT_SAMPLE_FACTORS - 186 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 RAW_FILE_NAME(Raw file name)=F2-23-31 SUBJECT_SAMPLE_FACTORS - 187 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 RAW_FILE_NAME(Raw file name)=F2-23-32 SUBJECT_SAMPLE_FACTORS - 188 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 RAW_FILE_NAME(Raw file name)=F2-23-33 #COLLECTION CO:COLLECTION_SUMMARY BMDMs were seeded at 2.5E6 cell/well in a non-tissue treated 6-well plate (2 CO:COLLECTION_SUMMARY wells per condition) the day before the experiment. To harvest, BMDMs were CO:COLLECTION_SUMMARY washed with cold PBS and harvested with 5 mM EDTA in PBS, frozen as dry cell CO:COLLECTION_SUMMARY pellet, and stored at -80˚C until processing. CO:SAMPLE_TYPE Macrophages #TREATMENT TR:TREATMENT_SUMMARY Preparation of macrophages: Murine bone marrow-derived macrophages (BMDMs) were TR:TREATMENT_SUMMARY generated as described previously, in RPMI 1640 supplemented with M-CSF (30% TR:TREATMENT_SUMMARY mycoplasma-free L929 cell supernatant, NCBI Biosample accession # SAMN00155972) TR:TREATMENT_SUMMARY and 10% FBS, plus 100 µg/ml penicillin, 100 µg/ml streptomycin, 10 mM HEPES, 1 TR:TREATMENT_SUMMARY nM sodium pyruvate and 50 µM 2-mercaptoethanol (all from Gibco). BMDMs were TR:TREATMENT_SUMMARY used on day 5 to 7 after seeding. Period of differentiation of the cells, TR:TREATMENT_SUMMARY concentration of cells when replating and time-lapse between replating and TR:TREATMENT_SUMMARY stimulation with bacteria were important parameters to maintain metabolic TR:TREATMENT_SUMMARY backgrounds homogenous between experiments. Preparation of viable and killed TR:TREATMENT_SUMMARY U-[13C]Bacteria: ThyA- E. coli were grown overnight with shaking in LB TR:TREATMENT_SUMMARY supplemented with thymidine (500 µg/ml) and trimethoprim (50 µg/ml), diluted TR:TREATMENT_SUMMARY 1/40, and grown until log-phase [optical density at 600 nm (OD600) of 0.8-1.2]. TR:TREATMENT_SUMMARY Bacteria were washed with phosphate buffer saline (PBS) to remove LB salts TR:TREATMENT_SUMMARY before addition to cells. For labeling of bacteria, 10 µl of an overnight TR:TREATMENT_SUMMARY cultured of thyA- E. coli was added to 20 ml of a filtered M9 minimal medium TR:TREATMENT_SUMMARY salts (Life Technologies) supplemented with 1 mM thiamine, 1 mM MgSO4, 0.1 M TR:TREATMENT_SUMMARY CaCl2, 500 µg/ml thymidine, 50 µg/ml trimethoprim, and 0.5% U-[13C6] glucose TR:TREATMENT_SUMMARY (Campro Scientific). Bacteria were grown for 72h, washed with PBS and subjected TR:TREATMENT_SUMMARY to heat-killing by re-suspension in PBS and subsequently incubation at 60˚C for TR:TREATMENT_SUMMARY 60-90 min. For antibiotic killing, bacteria were incubated for 6h to 12h with TR:TREATMENT_SUMMARY Streptomycin or Gentamycin (50 µg/ml). Bacteria were kept at 4˚C until use. TR:TREATMENT_SUMMARY Efficient killing was confirmed by overnight plating on LB-agar plates. TR:TREATMENT_SUMMARY Treatment of macrophages: 2E6 BMDMs were plated 12-16h prior to stimulation in TR:TREATMENT_SUMMARY 6-well plate and insert of a trans-well system (Falcon). Cells in wells were TR:TREATMENT_SUMMARY stimulated with live or killed labelled-E. coli at MOI 50 or with 500 ng/mL LPS. TR:TREATMENT_SUMMARY Cells in inserts were left untreated. Plates were centrifuged at 2000 rpm for TR:TREATMENT_SUMMARY 5min. BMDMs were incubated for 5 min and washed with PBS to remove non-ingested TR:TREATMENT_SUMMARY bacteria and further incubated for 6h or 18h. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites from frozen pellets were extracted at 4e6 cells per mL using ice SP:SAMPLEPREP_SUMMARY cold 5:3:2 methanol:acetonitrile:water (v/v/v) with vigorous vortexing at 4 SP:SAMPLEPREP_SUMMARY degrees C followed by centrifugation as described for 10 min at 18,000 g. SP:SAMPLEPREP_SUMMARY Supernatants were maintained at 4°C until analysis that same day. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Negative C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 95% water/5% acetonitrile; 1 mM ammonium acetate CH:SOLVENT_B 95% acetonitrile/5% water; 1 mM ammonium acetate CH:FLOW_GRADIENT 0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min CH:FLOW_GRADIENT 100-0% B, 3-5 min hold at 0% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 6 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, MS:MS_COMMENTS microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, MS:MS_COMMENTS capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas MS:MS_COMMENTS 0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were MS:MS_COMMENTS annotated and integrated using Maven in conjunction with the KEGG database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 156 157 158 159 160 161 162 163 164 165 166 167 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 Factors Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:live | Multiplicity of infection:25 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:live | Multiplicity of infection:25 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:live | Multiplicity of infection:25 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:25 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:25 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:25 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):500 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):500 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):500 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):6 | LPS treatment (ng/ml):0 | E coli viability:NA | Multiplicity of infection:NA Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 Sample source:murine macrophage cells | Timepoint (h):18 | LPS treatment (ng/ml):0 | E coli viability:dead | Multiplicity of infection:50 ADP 3325.88 6094.56 5070.51 23642.66 13655.08 17981.41 25408.77 21666.65 8456.18 13665.28 37090.48 6564.41 77963.41 20680.91 48109.64 8494.28 59597.50 32929.81 13532.66 12864.10 65688.12 7418.63 4129.94 39348.91 23324.42 102714.10 40206.14 AMP 1001673.00 1100723.00 822872.00 1367524.00 1369014.00 1540425.00 1634320.00 1417202.00 1600770.00 1556888.00 1696113.00 1459889.00 3491144.00 3167641.00 3821510.00 757712.20 712339.70 1102771.00 2750876.00 2859514.00 2621580.00 1020398.00 655062.40 1533509.00 2111118.00 1833200.00 1929990.00 GMP 497359.10 559415.40 390626.50 694604.10 563652.70 632060.80 752916.20 964089.30 813336.30 695471.20 735903.50 621930.80 652886.20 765374.50 735555.50 75747.73 143672.00 128792.00 880378.50 1049524.00 957525.50 104735.10 86017.27 127544.20 439809.60 392321.40 356686.00 UMP 677375.10 698854.10 661183.70 688831.40 658433.30 712705.00 757924.80 886917.10 957348.20 557418.20 536974.30 843102.80 916846.30 894049.80 1094206.00 122973.80 233836.80 185984.40 1913829.00 2248918.00 1824518.00 278306.40 180719.80 301831.20 591984.20 489115.20 671505.40 IDP 242201.50 186609.70 178291.90 271857.80 183030.30 385760.60 283016.40 301682.60 574438.30 315456.50 316360.70 456783.50 480336.20 424438.90 353736.90 239142.40 481292.70 309359.50 423544.60 511840.80 313224.50 224020.40 323958.30 521022.50 348183.70 294384.50 831783.80 IMP 718317.70 840200.60 476623.50 1023190.00 730242.20 713092.60 791450.30 1039466.00 714079.90 532254.70 676041.90 640946.80 829746.40 1245912.00 860056.80 75527.80 117495.00 136240.10 490469.20 600303.00 497147.20 80136.95 92716.74 115946.30 380186.50 414395.20 453201.90 Inosine 1781989.00 2457493.00 1918905.00 2675550.00 3234379.00 3253220.00 2517785.00 3779915.00 3178350.00 3184461.00 1843641.00 1884920.00 1952803.00 2079559.00 2916975.00 249530.80 495023.50 339626.20 1555892.00 1567711.00 1432340.00 202160.70 139415.40 328352.80 1725126.00 1329690.00 640335.70 Xanthine 836157.40 889925.80 638742.90 541916.30 684555.80 741037.00 1024153.00 1005127.00 1075833.00 1040501.00 901921.70 1304958.00 820488.80 1134198.00 1324635.00 226205.40 313094.80 372162.50 1115972.00 1083533.00 784869.50 171099.80 187608.70 395248.10 493509.40 490792.90 548876.80 (S)(+)-Allantoin 64540.51 35621.88 34636.79 93004.06 83360.71 64802.34 115192.20 101380.40 105313.90 68204.79 99681.04 106323.10 54626.05 48679.81 47954.93 23989.99 30181.66 27078.05 44219.66 50724.25 58107.04 28306.75 28240.35 69656.73 60961.41 94785.54 58327.99 Urate 217772.20 99533.62 133352.00 53420.32 45127.01 92470.10 164223.10 179349.40 193362.10 249348.00 80541.55 261928.30 156031.30 92304.41 232175.90 29137.30 45010.82 116134.60 155711.70 303520.80 115949.40 92920.99 76490.79 142257.70 86866.61 68732.73 139662.20 3',5'-Cyclic IMP 11179900.00 11273540.00 12299580.00 13517810.00 14127680.00 21266080.00 15014320.00 19392010.00 22280140.00 14354980.00 18092040.00 18939380.00 17906050.00 17372430.00 18424830.00 17098650.00 14891190.00 22143430.00 18494640.00 19281570.00 17355520.00 18736190.00 15553940.00 28417070.00 15179080.00 18053380.00 26648820.00 5-6-Dihydrothymine 106411.10 94973.66 82705.47 89264.75 71830.12 89638.07 86304.34 132935.40 90784.90 108378.20 90502.56 77052.28 89594.62 83784.37 84629.47 105889.30 123727.70 144042.60 100060.10 77851.25 109301.70 97180.19 109586.00 127780.40 34401.41 66801.23 52074.78 Nicotinate ribonucleotide 148336.20 153571.70 176095.70 141420.70 183298.10 214414.40 136039.10 152700.70 159376.60 130013.30 116870.00 145605.80 89328.43 79631.26 98232.77 153084.20 142042.10 155252.40 57236.78 101043.40 147269.80 178113.60 186094.40 206732.10 101339.40 98213.34 117895.70 UDP-glucose 152899.30 179795.60 182594.60 148097.60 181608.50 170701.30 150010.10 170362.70 181726.80 136832.80 132684.30 127667.50 282108.70 209015.40 231753.80 212978.90 165772.40 234873.10 343778.80 395534.80 411445.00 192339.90 183180.00 277805.60 143287.30 208716.00 184499.10 ADP-D-ribose 320479.50 275063.40 326625.40 89761.66 88824.98 151156.40 208594.50 210399.90 311384.00 579241.20 478878.50 606023.00 466446.40 457845.40 497222.90 153558.50 244365.10 260801.80 361515.30 446285.70 365248.30 194511.60 257300.20 314896.40 245126.10 207753.10 300065.80 Phosphate 38357880.00 41358370.00 41588570.00 41643040.00 43536700.00 52461230.00 58286430.00 54454800.00 72103100.00 52841410.00 53581540.00 62605660.00 68092840.00 57418140.00 51031990.00 37736930.00 53718620.00 38714290.00 57810860.00 66684790.00 64379550.00 46076740.00 35698280.00 67221830.00 58900560.00 52676270.00 87243460.00 Diphosphate 2941177.00 3036252.00 2378468.00 2626418.00 3301289.00 3558435.00 4406508.00 4596819.00 5650228.00 4455220.00 3909504.00 4307714.00 5381082.00 5035772.00 5153148.00 2418496.00 5314202.00 4045397.00 5301978.00 4703076.00 4697136.00 3932025.00 2385346.00 5130569.00 3949874.00 5476838.00 7589886.00 D-Glucose 344558.60 207458.50 259724.90 414732.00 422819.00 564566.10 557176.10 798111.50 1077890.00 453709.80 323155.30 357912.00 305252.50 221218.20 280358.10 640446.10 635202.10 622389.50 564536.90 428665.80 814252.10 512008.20 980444.20 1983796.00 342640.00 458755.30 428005.10 D-Fructose 1-6-bisphosphate 0.00 0.00 4399.16 25276.80 37391.28 60126.04 48920.38 38337.60 46266.83 13758.67 24974.47 11938.24 11312.95 0.00 11714.73 0.00 0.00 0.00 17716.14 11668.95 53475.53 0.00 0.00 8890.99 9845.06 50503.09 11328.57 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 138874.50 138586.30 113986.00 638123.80 708111.80 532261.60 574205.40 481272.70 717233.90 526979.10 515356.50 704070.20 90141.25 210279.90 171433.00 30050.26 45041.77 43936.50 225380.30 190441.60 205573.90 47122.31 29385.40 41062.40 214990.60 339338.30 478806.40 2/3-Phospho-D-glycerate 248968.30 312091.90 296997.50 173593.50 243199.00 175293.40 213675.80 207394.50 240800.40 244985.10 261462.60 323543.10 755242.80 526385.70 721792.30 70180.21 104300.50 101742.50 685105.70 571896.80 1117548.00 104457.80 98118.55 337661.80 329610.70 389988.00 417240.10 Pyruvate 383495.20 371727.80 283684.90 617630.90 362970.60 428763.00 347166.50 294698.30 265005.70 138309.20 349952.50 385569.60 228501.20 291304.50 244223.10 203056.50 267044.70 234404.20 340966.10 342667.60 294285.10 282443.30 192661.40 417848.10 353038.70 297569.80 337809.10 Lactate 2714630.00 2475517.00 1896997.00 3581926.00 3183320.00 2545326.00 5109394.00 3216657.00 3280923.00 6412154.00 5894600.00 6800886.00 6514922.00 4562558.00 3516138.00 3424091.00 4194834.00 4359230.00 3943085.00 5492514.00 4303472.00 2254339.00 2622716.00 6905184.00 13975740.00 9071356.00 10672740.00 Maltose 65624.62 33193.94 44190.18 32145.09 48146.89 31281.90 28877.99 17373.51 27533.31 30956.56 32989.04 38562.19 25161.79 31701.90 22827.08 41432.77 42898.10 86163.04 27378.49 429271.10 30762.55 37669.34 39894.70 38424.37 51922.85 31139.69 26928.85 Mannitol/Sorbitol 144012.30 117209.40 119549.50 173474.80 190144.60 211896.70 224862.60 277219.70 408063.70 277816.10 153226.10 267511.80 84034.40 119697.80 143064.00 125609.60 181563.10 181984.10 120937.20 128532.40 154793.90 106168.20 136355.50 180045.00 191032.30 179129.80 146609.10 D-Ribose 65574.40 69223.38 77180.54 38419.80 52839.18 69793.24 70716.18 83325.16 67408.30 83479.04 66073.09 72683.07 38975.97 23516.15 48706.53 91184.03 138406.50 112553.60 65967.84 63533.07 97894.68 91384.97 73102.62 122119.80 11381.11 35370.91 22653.50 D-Arabitol 12513.36 14686.41 23162.87 29581.37 42830.94 49544.89 45914.29 70644.02 63193.97 56817.61 39925.52 66783.72 16787.42 18870.10 37704.86 13880.79 16745.00 13612.57 15770.02 32383.18 31819.60 3931.97 9136.43 34509.96 29668.52 46961.74 17598.48 Citrate 328670.70 547177.40 382659.50 924228.50 971423.20 1111336.00 777159.10 938999.80 1315360.00 916094.20 731727.90 878044.20 574594.40 607649.10 618551.60 174231.50 267087.30 263337.80 760636.20 739052.70 635231.70 300380.80 256555.00 472429.60 691435.80 823506.80 1299523.00 2-Oxoglutarate 179605.60 206171.80 154239.80 71103.84 65892.02 61778.03 74186.90 72578.62 155062.90 131585.70 141580.10 147223.60 59824.73 73257.36 44207.59 3423.09 10949.96 15913.51 25042.57 31649.61 24776.20 0.00 5866.93 17612.20 71153.99 94212.70 128740.80 Fumarate 146988.90 231675.20 118760.60 230780.10 283758.80 240095.50 256969.10 441307.10 419028.10 185191.00 212037.60 170772.10 209476.00 223867.40 215467.20 49229.59 45914.50 47879.83 934748.30 894765.20 1022079.00 71456.10 67138.60 141441.80 192095.20 191395.60 217828.70 Malate 2741964.00 3785823.00 2275807.00 3864188.00 4322997.00 3634598.00 4541532.00 8013126.00 7811414.00 3751058.00 3439205.00 2819539.00 2899739.00 4601400.00 3264947.00 519290.70 549748.80 719084.00 18073840.00 17136740.00 11108520.00 1358194.00 1125491.00 2365716.00 2514266.00 3028221.00 3672436.00 Oxaloacetate 32861.01 18613.98 24182.77 9421.16 19662.27 17762.10 25987.04 12646.60 7066.88 18162.01 12766.74 13275.51 20481.15 13199.58 14372.41 14120.74 19311.00 21421.04 25555.36 26995.02 22127.89 11900.52 16763.35 27406.88 22906.09 25765.90 41160.26 2-Hydroxyglutarate/Citramalate 707940.00 964989.20 661932.20 471897.70 562091.90 499433.70 514541.00 485413.60 865413.80 954769.50 891859.20 967102.80 700631.40 1298994.00 789085.00 56319.04 105084.10 112098.60 453316.20 402224.00 311549.70 73578.69 65382.80 54738.27 888822.00 902466.40 1119930.00 6-Phospho-D-gluconate 3791.88 4408.04 9632.52 0.00 0.00 3197.63 0.00 0.00 0.00 0.00 4787.67 15142.13 8043.25 5934.95 8468.21 0.00 8434.44 0.00 5738.78 11944.64 14772.21 0.00 5151.78 9377.25 2525.44 6254.43 8134.48 D-Glucono-1-5-lactone 6-phosphate 8056.34 10244.80 7890.84 8874.03 8652.63 32964.56 19478.32 9629.71 16239.50 8669.11 20043.94 29272.34 9130.76 11999.20 12570.05 0.00 0.00 6674.64 5851.52 8678.00 10416.70 9729.17 12676.73 20836.38 10210.65 14324.10 14418.15 Sedoheptulose 1/7-phosphate 56533.83 63694.41 47216.23 107926.10 97023.95 102097.50 81793.91 83864.93 121063.10 69170.24 79652.12 91919.50 64607.14 69170.21 63232.64 1955.38 7433.61 17832.46 54706.51 73497.12 51824.34 4986.90 5934.30 33529.09 115957.10 126002.50 111647.10 alpha-D-Ribose 1-phosphate 1695577.00 1640898.00 1257417.00 1772970.00 2366082.00 1948938.00 1748571.00 2432096.00 2623013.00 2265558.00 1587634.00 1755854.00 1520090.00 1716540.00 1437910.00 424295.30 697354.80 681564.20 1466346.00 1599130.00 1239819.00 624374.50 562759.80 861848.70 1656172.00 1500852.00 1826805.00 Glutathione 6566548.00 4340426.00 6006446.00 6994724.00 4983350.00 6035870.00 6701640.00 9566405.00 6797606.00 5156343.00 4036202.00 5997762.00 6222394.00 7962420.00 8107786.00 1540627.00 2120428.00 2863829.00 6188178.00 6739022.00 5806206.00 1705637.00 1529983.00 2446758.00 4159723.00 3342627.00 4135719.00 Ascorbate 958636.30 849819.90 715800.80 348781.10 341038.20 454106.40 339706.30 514643.40 601612.10 679137.50 821481.40 869204.80 453484.20 451675.20 379615.70 32704.02 23374.30 38417.33 537663.20 748017.10 693957.90 45520.31 33210.89 99578.15 312061.80 566275.10 425154.80 Dehydroascorbate 27319.47 53350.38 30627.74 65015.14 55607.86 46214.56 41353.82 75598.55 82902.11 39051.69 73618.46 44315.82 53077.46 52015.83 55496.80 4431.44 11658.60 9670.45 55901.20 40971.49 37603.58 4256.83 5222.25 13178.63 20782.75 32667.96 32394.42 L-gamma-Glutamyl-L-hypoglycin 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2819.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9178.18 4824.78 0.00 0.00 0.00 12931.28 5180.63 9972.61 0.00 0.00 0.00 3-Phosphonooxypyruvate 120986.00 58160.08 76919.65 82301.84 52189.15 102522.90 59678.95 93986.06 113976.20 128274.30 46566.91 166431.10 73651.04 88069.12 94123.94 39983.12 41538.20 47455.81 77507.76 117738.20 80237.50 54968.55 62033.92 72855.00 82981.69 76757.23 69410.12 Dihydrofolate 0.00 0.00 0.00 3286.30 4303.98 1909.93 4818.29 3813.76 3289.19 0.00 7285.80 2447.00 0.00 4599.53 0.00 1705.48 0.00 0.00 4372.43 2835.17 1394.01 1404.71 2127.08 0.00 5143.58 10340.61 4981.48 Argininosuccinate 3837.90 14622.49 3068.56 5645.99 26129.44 10558.40 9461.85 20872.79 20794.08 6619.26 13467.81 5546.19 8683.57 3639.70 0.00 14587.08 15009.88 9335.82 88458.20 118023.40 87309.33 16313.59 4826.37 11561.59 3955.78 7744.20 17205.06 N-Acetylneuraminate 4507280.00 4687606.00 4362980.00 5543117.00 4530562.00 4735792.00 7230892.00 8212974.00 8504183.00 6112372.00 5889446.00 8025098.00 3497631.00 3722061.00 3614045.00 685604.90 1004656.00 1271943.00 4351674.00 5408406.00 5105242.00 1632314.00 1058793.00 1814180.00 3312694.00 2573679.00 2713894.00 alpha-D-Glucosamine 1-phosphate 50209.42 61617.14 81096.09 48433.54 56593.86 64676.49 52821.45 49790.86 86999.70 50562.97 45860.70 60555.02 47599.20 82357.15 42737.16 20547.59 23892.74 43152.02 68157.62 57388.14 45528.17 21087.59 10508.60 10116.96 40625.22 43445.34 47419.47 1-4-beta-D-Xylan 703072.70 755589.80 448469.30 424052.40 508930.50 466275.30 569068.90 406025.50 817797.00 763893.30 604442.90 672548.80 982394.80 1389790.00 1231016.00 116953.30 143370.80 205038.50 449709.70 354373.00 286967.90 43405.52 42362.78 66338.12 709418.50 883271.80 1063836.00 UDP-N-acetyl-D-glucosamine 167421.20 207692.30 263973.20 300955.90 279357.00 380399.80 240896.20 291491.90 348716.10 165775.30 185637.60 206421.50 271286.30 229752.90 249700.70 192937.60 170288.80 215038.50 176718.60 246775.50 214082.00 165782.10 155821.80 200760.00 160721.50 185546.50 188658.50 CMP-N-acetylneuraminate 104313.90 123146.00 154339.80 149793.20 146610.90 191244.90 221445.40 272520.80 211117.50 235885.00 290315.70 279970.70 166980.20 165112.90 175185.00 57718.70 46124.91 56335.44 151290.20 173122.40 157946.70 71292.50 52204.00 71837.35 99602.95 129580.10 133202.40 Phosphocreatine 38014.69 42936.59 31822.92 131067.90 62663.66 72806.84 53551.18 69407.02 77597.70 64520.73 67245.35 97869.15 88923.56 22159.61 62719.16 68283.55 49296.79 84404.37 140774.30 111689.00 107448.00 43479.75 34046.27 51063.39 132612.60 210943.10 176199.80 5-6-Dihydrouracil 178891.40 171849.80 200480.60 190625.40 212515.10 174436.10 236512.20 338850.80 229516.20 277624.50 0.00 237558.40 236035.50 169663.20 210072.10 211040.40 214960.80 220753.10 214339.10 197904.90 192470.40 213688.80 175989.10 250799.40 162660.50 159007.90 184233.80 Taurine 15412780.00 16562980.00 9083695.00 12545320.00 9402632.00 14001360.00 9165241.00 20220690.00 11605550.00 16166570.00 13168460.00 12353400.00 26355430.00 18695580.00 34118240.00 4957730.00 5227613.00 8044510.00 22132770.00 18532760.00 19598070.00 4513164.00 4234428.00 7759508.00 13256420.00 15351180.00 16480350.00 Glycerol 3-phosphate 124551.70 100552.10 99184.81 186551.90 242615.90 221259.60 149362.20 127117.20 167932.20 148034.50 119404.10 122650.50 144571.10 218818.10 192548.50 90965.09 45148.71 76424.52 158485.90 240497.30 120730.20 55917.82 82101.38 90076.15 184056.50 88625.77 155718.30 Ethanolamine phosphate 4004515.00 3168347.00 3288149.00 6557168.00 4175919.00 4871194.00 4769210.00 8320384.00 6444902.00 4616714.00 5199264.00 6395318.00 3820907.00 4564866.00 4120853.00 525601.10 1032150.00 940076.80 3846005.00 4360632.00 3527784.00 607475.90 571565.80 1195984.00 3083354.00 2166064.00 2476943.00 N-Methylethanolamine phosphate 34759.90 20573.22 29231.66 96261.46 37833.94 76474.08 98710.77 153424.00 138319.90 155958.10 144209.70 145896.50 66378.88 72677.14 67420.72 5965.55 15429.63 14210.64 141438.20 143114.40 151546.30 21635.50 25424.02 21819.58 88206.99 70165.41 59172.25 Heptanoic acid 126989.20 236822.80 224105.40 323755.40 443691.70 243772.00 298085.20 336314.80 279971.50 348327.90 339335.30 135528.60 325455.50 247066.80 351323.10 273210.00 271670.30 360410.50 431937.90 364289.20 335184.20 329247.70 194895.40 250169.50 275056.00 401749.50 419328.70 Octanoic acid (caprylic acid) 182541.00 345834.60 215217.00 647546.20 326408.90 354761.20 292805.50 288656.30 474120.30 283476.50 210056.90 169918.70 293874.40 310453.50 504268.00 382816.50 257777.30 653455.80 279509.00 347892.00 277738.80 214493.20 202398.00 259378.80 356875.50 304547.90 237052.70 Nonanoic acid (pelargonic acid) 388941.30 707884.40 1092200.00 1167960.00 613283.70 793748.70 864151.50 734076.40 965200.70 629205.60 766539.80 330531.30 791178.00 621630.80 958854.30 691092.80 1380226.00 736104.30 991747.80 468531.80 619058.50 459765.20 798763.70 650046.90 715048.70 1023883.00 642980.30 Decanoic acid (capric acid) 501592.30 598253.90 371115.20 591075.80 483169.90 441189.00 363419.20 656616.90 451524.60 282369.60 672568.30 525329.10 878572.10 467708.30 1030398.00 497604.80 782095.40 615727.10 479927.30 352303.30 735320.50 378024.00 546297.90 385975.70 465204.70 485030.80 402478.30 Tetradecanoic acid (myristic acid) 401352.90 382363.20 684546.30 542331.90 568575.70 597046.10 1540357.00 622726.80 703496.00 498139.70 295279.30 416178.40 573060.10 558938.20 473875.20 560058.30 640064.90 373425.50 479392.50 492443.30 616519.60 406523.70 484249.80 274278.60 525146.70 495216.10 497597.20 Hexadecanoic acid (palmitic acid) 3230303.00 3661972.00 3898777.00 8456644.00 4977522.00 3789256.00 2677244.00 6983108.00 4384942.00 4904914.00 2005531.00 2819923.00 4225750.00 3568905.00 7141278.00 4500654.00 3360505.00 4164798.00 2569284.00 7276652.00 2200824.00 5672400.00 4266237.00 6462196.00 4824458.00 4683766.00 5653952.00 Octadecanoic acid (stearic acid) 1413977.00 2774269.00 708834.00 1650076.00 1707585.00 839889.60 1066835.00 1966890.00 1122467.00 1842427.00 1198555.00 1263296.00 2397599.00 1546375.00 1245119.00 2063864.00 1902848.00 1098750.00 1173201.00 1122120.00 1858093.00 1387029.00 1205399.00 937843.80 854457.50 931461.50 1968948.00 Tetradecenoic acid (myristoleic acid) 36040.11 33723.78 62470.50 29299.45 69300.15 32308.90 27688.04 41935.27 20651.08 27604.48 25074.89 35624.10 38362.35 47280.09 32536.21 32841.17 43178.12 29769.19 27979.80 31144.62 40325.93 27019.42 35864.29 38552.80 30709.07 29493.52 29863.90 Hexadecenoic acid (Palmitoleic acid) 186098.90 180015.10 239704.20 289453.00 501529.30 368441.70 260122.70 287371.20 373397.30 234266.40 259094.60 258020.60 282094.30 291006.60 269651.00 146239.00 262627.70 243174.90 326366.50 279187.50 341599.40 262040.70 122341.80 162674.10 304568.60 222869.60 342120.50 Octadecenoic acid (Oleic acid) 504655.90 662145.50 748927.20 717391.50 1068181.00 1013265.00 1828614.00 1282320.00 1291287.00 759086.00 915481.10 816356.60 1285562.00 609839.20 1657144.00 421590.30 469959.20 358160.00 697220.40 1207309.00 1179927.00 609862.60 917004.00 852384.80 725767.80 496346.50 1756523.00 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) 74393.75 99277.88 92941.18 281105.80 114122.90 166114.50 143173.70 156312.50 333856.30 154735.90 109809.50 316569.10 156502.80 100170.80 94848.85 82770.79 92890.90 175560.20 117780.10 168874.00 62600.57 138882.30 85578.34 146676.00 170978.20 139427.60 111321.20 a-Linolenic acid (Octadecatrienoic acid) 2677.19 7990.14 5801.37 4178.24 6375.79 2441.31 5499.95 8489.70 8439.60 4118.03 2842.81 4990.61 2006.17 3794.61 1500.09 0.00 1836.79 4380.08 4372.98 2694.46 1287.03 0.00 0.00 4399.16 5722.83 8551.54 4338.61 Arachidonic acid (Eicosatetraenoic acid) 540528.60 500800.40 945941.40 548033.60 383556.50 730645.20 2040786.00 966803.20 926490.80 840628.50 377234.30 625296.80 477139.20 683043.90 515676.50 334913.30 595092.80 257434.80 292798.30 381677.20 381021.60 192760.40 211881.50 129541.60 321005.00 279477.10 394511.70 Docosahexaenoic acid 252256.40 295849.70 411208.70 155686.20 265690.00 238150.40 355522.30 440896.70 503128.00 213489.60 181949.30 423830.00 179679.80 194673.20 252272.20 197571.80 226855.40 190280.90 310375.60 173500.80 164926.00 174650.40 132237.70 138179.90 263502.70 450622.50 245810.90 Eicosapentaenoic acid 259458.30 133207.30 282921.70 243391.20 163741.20 247343.40 125626.40 136731.50 405688.10 142287.60 87118.07 219190.70 174318.80 177461.30 393540.80 120450.80 62101.19 76900.96 76782.72 59209.68 56320.27 63290.05 63802.66 28545.45 41445.62 89732.52 108986.30 Itaconate 4239934.00 5313184.00 3483441.00 8156468.00 8088204.00 9339301.00 11772260.00 11761020.00 15659860.00 12792320.00 11925760.00 12844210.00 9761294.00 12875870.00 12077070.00 1207800.00 1821579.00 2045626.00 5351718.00 4108022.00 4488063.00 1608181.00 1167380.00 2620739.00 11705750.00 14472080.00 17974230.00 Citrate 13C2 0 0 0 0 0 0 0 0 0 0 0 0 6900.470794 0 0 0 0 0 18530.43871 24097.42644 29017.53071 0 0 0 24875.54566 17315.31438 24774.11781 2-Oxoglutarate 13C3 0 0 0 0 0 0 0 0 0 0 0 0 54093.46 363445.2 103924.9 232753.4 101116.1 187766.1 201817.8 244080.2 56250.77 258519.2 280149 254160.4 353458.4 203166.7 258689.2 2-Oxoglutarate 13C5 0 0 0 0 0 0 0 0 0 0 0 0 25632.47 23093.11 7474.958 6484.134 13266.47 10889.76 24596.1 36350.98 12024 36275.97 13666.3 12159.87 12087.12 16815.61 27202.45 Itaconate 13C1 0 0 0 0 0 0 0 0 0 0 0 0 12786.73 0 0 0 0 25287.87 189348.91 169023.59 203313.535 47903.645 17117.69 8268.655 223440.65 303139.6 340133.35 Itaconate 13C2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108668.8531 82572.26345 72126.15943 1495.625475 13929.0455 7054.614525 69412.80625 95527.958 140383.4543 Itaconate 13C3 0 0 0 0 0 0 0 0 0 0 0 0 867612.7 1377729 950155.6 1363064 1208742 1541673 1713709 1935040 1650165 765649.3 705280.8 1393967 1145404 1041144 926176.2 Itaconate 13C4 0 0 0 0 0 0 0 0 0 0 0 0 24516.04 30485.01 35819.52 39767.62 54543.23 65539.98 286121.5 238350.5 190509.8 27656.38 35523.6 60845.24 198209.5 229753.2 309908.6 Succinate 13C4 0 0 0 0 0 0 0 0 0 0 0 0 401274 382598.7 396831.8 272134.5 413191.8 332756.4 276625.1 244140.5 383983 251986.4 227206.7 489268.4 378256 507760.3 352497.2 Malate 13C1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4819.6228 15689.224 112767.44 94211.94 7060.32 8688.204 0 18981.796 0 16634.676 7743.516 Malate 13C2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2260.417608 4107.260205 5256.969323 5901.319376 239121.8458 223777.0714 151471.3053 8993.806416 2787.132424 25822.02382 35777.99102 33609.97414 69029.0639 Malate 13C3 0 0 0 0 0 0 0 0 0 0 0 0 604.4818 1046.911 1101.311 962.4062 996.3853 2689.377 182874.5 166637.2 111127.7 2971.204 1127.48 2829.764 5058.423 701.2951 2555.856 Malate 13C4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1964.208 0 0 899969.3 862266.9 538192.3 9554.743 8083.208 27275.65 43253.81 42233.77 62528.3 Pyruvate 13C1 0 0 0 0 0 0 0 0 0 0 0 0 4249.2204 0 6593.7277 4593.2855 1351.9649 468.1184 8331.0987 10873.4792 5869.7217 4368.9111 8406.2238 10304.8627 2852.5829 1768.4466 352.5697 Lactate 13C1 0 0 0 0 0 0 0 0 0 0 0 0 7157.874 0 0 21998.997 7403.778 13118.91 16852.995 0 59.124 11717.033 12418.212 0 27889.88 35856.452 29057.78 ADP 13C1 0 0 0 0 0 0 0 0 0 0 0 0 674120.6249 738078.5999 898491.4396 674276.6293 1044618.275 785671.3209 654981.0074 505020.649 857230.5068 582054.5513 407492.1064 922748.8199 522543.9138 1137719.449 908901.9246 ADP 13C2 0 0 0 0 0 0 0 0 0 0 0 0 63226.54274 76729.61099 98666.05336 58224.73922 105019.6703 81819.9993 65434.56481 51120.80439 101847.9737 58466.91464 54146.4677 93000.02819 60540.89452 115167.8594 109458.1057 AMP 13C2 0 0 0 0 0 0 0 0 0 0 0 0 4711.8476 11969.7439 29989.689 0 0 716.2909 20723.7904 24756.9406 11443.342 9094.1042 842.16596 8909.1411 20939.7222 20544.98 15681.081 AMP 13C4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37367.69 32003.19 16714.16 2558.278 0 0 36033.75 22748.3 32549.13 AMP 13C5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227644.2 228072.1 172965.9 18967.53 18666.96 22659.29 264218.8 223305.6 257278.5 AMP 13C6 0 0 0 0 0 0 0 0 0 0 0 0 4285.8 16228.11 3919.629 7632.064 4091.044 2457.001 18714.66 16869.25 12957.44 0 0 0 17550.43 14239.08 13706.58 AMP 13C7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5784.916 3144.555 2879.189 18924.67 19246.14 16567.35 6671.854 5465.322 4405.009 5589.908 4162.786 4503.246 AMP 13C8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25776.55 21385.66 20703.41 0 0 6549.546 16679.63 11526.69 10165.21 AMP 13C9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85774.48 94917.85 69445.91 0 0 2886.912 38566.34 30311.69 37879.59 AMP 13C10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520266.7 518851.1 424206 24591.87 11379.12 24240.76 191716.6 173352.7 166875.6 Hexose phosphate 13C6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 922.9222 0 4550.51 0 2200.61 2418.513 0 0 1816.691 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID m/z RT ADP C00008 426.0217 0.605 AMP C00020 346.0554 0.648 GMP C00144 362.0506 0.617 UMP C00105 323.0281 0.609 IDP C00104 427.0067 0.577 IMP C00130 347.0394 0.618 Inosine C00294 267.0731 0.709 Xanthine C00385 151.0248 0.689 (S)(+)-Allantoin C02350 157.0354 0.681 Urate C00366 167.0198 0.641 3',5'-Cyclic IMP C00943 329.0298 0.545 5-6-Dihydrothymine C00906 127.0498 0.654 Nicotinate ribonucleotide C01185 335.0468 0.551 UDP-glucose C00029 565.0469 0.552 ADP-D-ribose C01882 558.0630 0.590 Phosphate C00009 96.9679 0.604 Diphosphate C00013 176.9346 0.600 D-Glucose C00031 179.0550 0.662 D-Fructose 1-6-bisphosphate C00354 338.9883 0.558 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 168.9892 0.591 2/3-Phospho-D-glycerate C00631 184.9845 0.572 Pyruvate C00022 87.0072 0.615 Lactate C01432 89.0228 0.618 Maltose C00208 341.1096 0.670 Mannitol/Sorbitol C00392/C00794 181.0702 0.674 D-Ribose C00121 149.0451 0.682 D-Arabitol C01904 151.0599 0.675 Citrate C00158 191.0186 0.594 2-Oxoglutarate C00026 145.0129 0.593 Fumarate C00122 115.0032 0.588 Malate C00149 133.0127 0.589 Oxaloacetate C00036 131.0001 0.609 2-Hydroxyglutarate/Citramalate C02630 147.0287 0.600 6-Phospho-D-gluconate C00345 275.0173 0.569 D-Glucono-1-5-lactone 6-phosphate C01236 257.0070 0.579 Sedoheptulose 1/7-phosphate C06222 289.0328 0.593 alpha-D-Ribose 1-phosphate C00620 229.0111 0.591 Glutathione C00051 306.0762 0.621 Ascorbate C00072 175.0236 0.566 Dehydroascorbate C05422 173.0079 0.581 L-gamma-Glutamyl-L-hypoglycin C08280 269.1116 0.695 3-Phosphonooxypyruvate C03232 182.9668 0.780 Dihydrofolate C00415 442.1559 0.681 Argininosuccinate C03406 289.1151 0.600 N-Acetylneuraminate C00270 308.0983 0.609 alpha-D-Glucosamine 1-phosphate C06156 258.0380 0.605 1-4-beta-D-Xylan C02352 131.0334 0.606 UDP-N-acetyl-D-glucosamine C00043 606.0740 0.553 CMP-N-acetylneuraminate C00128 613.1394 0.551 Phosphocreatine C02305 210.0276 0.561 5-6-Dihydrouracil C00429 113.0341 0.597 Taurine C00245 124.0059 0.652 Glycerol 3-phosphate C00093 171.0051 0.607 Ethanolamine phosphate C00346 140.0104 0.617 N-Methylethanolamine phosphate C01210 154.0261 0.623 Heptanoic acid C17714 129.0907 1.891 Octanoic acid (caprylic acid) C06423 143.1064 2.071 Nonanoic acid (pelargonic acid) C01601 157.1221 2.158 Decanoic acid (capric acid) C01571 171.1378 2.240 Tetradecanoic acid (myristic acid) C06424 227.2011 2.680 Hexadecanoic acid (palmitic acid) C00249 255.2325 3.056 Octadecanoic acid (stearic acid) C01530 283.2638 3.619 Tetradecenoic acid (myristoleic acid) C08322 225.1855 2.476 Hexadecenoic acid (Palmitoleic acid) C08362 253.2168 2.732 Octadecenoic acid (Oleic acid) C00712 281.2482 3.092 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) C01595 279.2325 2.775 a-Linolenic acid (Octadecatrienoic acid) C06427 277.2169 2.590 Arachidonic acid (Eicosatetraenoic acid) C00219 303.2325 2.679 Docosahexaenoic acid C06429 327.2325 2.587 Eicosapentaenoic acid C06428 301.2169 2.509 Itaconate C00490 129.0178 0.594 Citrate 13C2 C00158 193.0243 0.5869578 2-Oxoglutarate 13C3 C00026 148.0265 0.6808727 2-Oxoglutarate 13C5 C00026 150.0298 0.6131334 Itaconate 13C1 C00490 130.0217 0.5866438 Itaconate 13C2 C00490 131.0245 0.5897642 Itaconate 13C3 C00490 132.0287 0.5977243 Itaconate 13C4 C00490 133.0319 0.5961062 Succinate 13C4 C00042 121.0299 0.6802999 Malate 13C1 C00149 134.0162 0.5862014 Malate 13C2 C00149 135.0188 0.5929192 Malate 13C3 C00149 136.0237 0.5553871 Malate 13C4 C00149 137.0261 0.5994042 Pyruvate 13C1 C00022 88.01049 0.6419379 Lactate 13C1 C01432 90.02612 0.6192572 ADP 13C1 C00008 427.0182 0.7369176 ADP 13C2 C00008 428.0216 0.7432361 AMP 13C2 C00020 348.0616 0.6652799 AMP 13C4 C00020 350.0692 0.6453673 AMP 13C5 C00020 351.0723 0.648688 AMP 13C6 C00020 352.0795 0.6286229 AMP 13C7 C00020 353.0824 0.6618488 AMP 13C8 C00020 354.0818 0.6466244 AMP 13C9 C00020 355.0873 0.6626313 AMP 13C10 C00020 356.0903 0.6544209 Hexose phosphate 13C6 C02965 265.0414 0.6382095 METABOLITES_END #END