#METABOLOMICS WORKBENCH grangel0955_20251202_095328 DATATRACK_ID:6804 STUDY_ID:ST004425 ANALYSIS_ID:AN007402 PROJECT_ID:PR002796 VERSION 1 CREATED_ON December 9, 2025, 8:17 am #PROJECT PR:PROJECT_TITLE Natural triterpenic phenolic esters target PfA-M17 in Plasmodium falciparum PR:PROJECT_SUMMARY Malaria is a deadly parasitic disease for which innovative treatments are PR:PROJECT_SUMMARY urgently needed. A mixture of eight triterpenic esters (8TTE) was previously PR:PROJECT_SUMMARY identified as important for the antiplasmodial activity of Keetia leucantha PR:PROJECT_SUMMARY twigs, a plant used in traditional medicine in Benin. Thus, 8TTE thus appears as PR:PROJECT_SUMMARY a promising natural product for developing new antimalarial therapeutic PR:PROJECT_SUMMARY strategies against P. falciparum; however, despite the reported in vitro and in PR:PROJECT_SUMMARY vivo activity, the targets of 8TTE are unknown. This study investigated the mode PR:PROJECT_SUMMARY of action of 8TTE on Plasmodium falciparum by a multi-scale integrative study PR:PROJECT_SUMMARY from phenotype to metabolome, including phenotypic analysis, enzymatic tests, PR:PROJECT_SUMMARY molecular docking and metabolomic profiling. This study identified a unique PR:PROJECT_SUMMARY antiplasmodial profile with activity onset in the early-ring stage of the PR:PROJECT_SUMMARY parasite, the inhibition of aminopeptidase PfA-M17 (PlasmoDB PF3D7_1446200), and PR:PROJECT_SUMMARY perturbations in parasite hemoglobin metabolism. Further structure-activity and PR:PROJECT_SUMMARY medicinal chemistry studies are warranted to elaborate on our findings and the PR:PROJECT_SUMMARY potential for 8TTE-related molecules to serve as future antimalarial drugs. PR:INSTITUTE Pennsylvania State University PR:DEPARTMENT Biochemistry and Molecular Biology PR:LABORATORY Manuel Llinás PR:LAST_NAME Rangel PR:FIRST_NAME Gabriel PR:ADDRESS 491 Pollock Road, University Park, PA, 16802, USA PR:EMAIL grangel0955@gmail.com PR:PHONE 8148673527 #STUDY ST:STUDY_TITLE Natural triterpenic phenolic esters target PfA-M17 in Plasmodium falciparum ST:STUDY_SUMMARY Malaria is a deadly parasitic disease for which innovative treatments are ST:STUDY_SUMMARY urgently needed. A mixture of eight triterpenic esters (8TTE) was previously ST:STUDY_SUMMARY identified as important for the antiplasmodial activity of Keetia leucantha ST:STUDY_SUMMARY twigs, a plant used in traditional medicine in Benin. Thus, 8TTE thus appears as ST:STUDY_SUMMARY a promising natural product for developing new antimalarial therapeutic ST:STUDY_SUMMARY strategies against P. falciparum; however, despite the reported in vitro and in ST:STUDY_SUMMARY vivo activity, the targets of 8TTE are unknown. This study investigated the mode ST:STUDY_SUMMARY of action of 8TTE on Plasmodium falciparum by a multi-scale integrative study ST:STUDY_SUMMARY from phenotype to metabolome, including phenotypic analysis, enzymatic tests, ST:STUDY_SUMMARY molecular docking and metabolomic profiling. This study identified a unique ST:STUDY_SUMMARY antiplasmodial profile with activity onset in the early-ring stage of the ST:STUDY_SUMMARY parasite, the inhibition of aminopeptidase PfA-M17 (PlasmoDB PF3D7_1446200), and ST:STUDY_SUMMARY perturbations in parasite hemoglobin metabolism. Further structure-activity and ST:STUDY_SUMMARY medicinal chemistry studies are warranted to elaborate on our findings and the ST:STUDY_SUMMARY potential for 8TTE-related molecules to serve as future antimalarial drugs. ST:INSTITUTE Pennsylvania State University ST:LAST_NAME Rangel ST:FIRST_NAME Gabriel ST:ADDRESS 491 Pollock Road, University Park, PA, 16802, USA ST:EMAIL grangel0955@gmail.com ST:PHONE 8148673527 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Plasmodium falciparum SU:TAXONOMY_ID 5833 SU:GENOTYPE_STRAIN 3D7 MR4 SU:CELL_BIOSOURCE_OR_SUPPLIER MR4 SU:CELL_COUNTS 1e6 per sample #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 - 4-12-Artemisinin_1 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-Artemisinin_1.mzML SUBJECT_SAMPLE_FACTORS - 4-12-Artemisinin_2 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-Artemisinin_2.mzML SUBJECT_SAMPLE_FACTORS - 4-12-Artemisinin_3 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-Artemisinin_3.mzML SUBJECT_SAMPLE_FACTORS - 4-12-AVQ_1 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-AVQ_1.mzML SUBJECT_SAMPLE_FACTORS - 4-12-AVQ_2 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-AVQ_2.mzML SUBJECT_SAMPLE_FACTORS - 4-12-AVQ_3 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-AVQ_3.mzML SUBJECT_SAMPLE_FACTORS - 4-12-Chloroquine_1 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-Chloroquine_1.mzML SUBJECT_SAMPLE_FACTORS - 4-12-Chloroquine_2 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-Chloroquine_2.mzML SUBJECT_SAMPLE_FACTORS - 4-12-Chloroquine_3 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-Chloroquine_3.mzML SUBJECT_SAMPLE_FACTORS - 4-12-DMSO_1 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-DMSO_1.mzML SUBJECT_SAMPLE_FACTORS - 4-12-DMSO_2 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-DMSO_2.mzML SUBJECT_SAMPLE_FACTORS - 4-12-DMSO_3 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-DMSO_3.mzML SUBJECT_SAMPLE_FACTORS - 4-12-UCL_1 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-UCL_1.mzML SUBJECT_SAMPLE_FACTORS - 4-12-UCL_2 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-UCL_2.mzML SUBJECT_SAMPLE_FACTORS - 4-12-UCL_3 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=12-Apr; RAW_FILE_NAME=4-12-UCL_3.mzML SUBJECT_SAMPLE_FACTORS - 4-13-Artemisinin_1 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-Artemisinin_1.mzML SUBJECT_SAMPLE_FACTORS - 4-13-Artemisinin_2 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-Artemisinin_2.mzML SUBJECT_SAMPLE_FACTORS - 4-13-Artemisinin_3 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-Artemisinin_3.mzML SUBJECT_SAMPLE_FACTORS - 4-13-AVQ_1 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-AVQ_1.mzML SUBJECT_SAMPLE_FACTORS - 4-13-AVQ_2 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-AVQ_2.mzML SUBJECT_SAMPLE_FACTORS - 4-13-AVQ_3 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-AVQ_3.mzML SUBJECT_SAMPLE_FACTORS - 4-13-Chloroquine_1 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-Chloroquine_1.mzML SUBJECT_SAMPLE_FACTORS - 4-13-Chloroquine_2 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-Chloroquine_2.mzML SUBJECT_SAMPLE_FACTORS - 4-13-Chloroquine_3 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-Chloroquine_3.mzML SUBJECT_SAMPLE_FACTORS - 4-13-DMSO_1 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-DMSO_1.mzML SUBJECT_SAMPLE_FACTORS - 4-13-DMSO_2 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-DMSO_2.mzML SUBJECT_SAMPLE_FACTORS - 4-13-DMSO_3 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-DMSO_3.mzML SUBJECT_SAMPLE_FACTORS - 4-13-UCL_1 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-UCL_1.mzML SUBJECT_SAMPLE_FACTORS - 4-13-UCL_2 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-UCL_2.mzML SUBJECT_SAMPLE_FACTORS - 4-13-UCL_3 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=13-Apr; RAW_FILE_NAME=4-13-UCL_3.mzML SUBJECT_SAMPLE_FACTORS - 4-8-Artemisinin_1 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-Artemisinin_1.mzML SUBJECT_SAMPLE_FACTORS - 4-8-Artemisinin_2 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-Artemisinin_2.mzML SUBJECT_SAMPLE_FACTORS - 4-8-Artemisinin_3 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-Artemisinin_3.mzML SUBJECT_SAMPLE_FACTORS - 4-8-AVQ_1 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-AVQ_1.mzML SUBJECT_SAMPLE_FACTORS - 4-8-AVQ_2 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-AVQ_2.mzML SUBJECT_SAMPLE_FACTORS - 4-8-AVQ_3 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-AVQ_3.mzML SUBJECT_SAMPLE_FACTORS - 4-8-Chloroquine_1 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-Chloroquine_1.mzML SUBJECT_SAMPLE_FACTORS - 4-8-Chloroquine_2 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-Chloroquine_2.mzML SUBJECT_SAMPLE_FACTORS - 4-8-Chloroquine_3 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-Chloroquine_3.mzML SUBJECT_SAMPLE_FACTORS - 4-8-DMSO_1 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-DMSO_1.mzML SUBJECT_SAMPLE_FACTORS - 4-8-DMSO_2 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-DMSO_2.mzML SUBJECT_SAMPLE_FACTORS - 4-8-DMSO_3 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-DMSO_3.mzML SUBJECT_SAMPLE_FACTORS - 4-8-UCL_1 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-UCL_1.mzML SUBJECT_SAMPLE_FACTORS - 4-8-UCL_2 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-UCL_2.mzML SUBJECT_SAMPLE_FACTORS - 4-8-UCL_3 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Experiment_Date=8-Apr; RAW_FILE_NAME=4-8-UCL_3.mzML #COLLECTION CO:COLLECTION_SUMMARY Each sample represents metabolites extracted from 1E8 Plasmodium falciparum CO:COLLECTION_SUMMARY infected human red blood cells (iRBCs). After treatment, the iRBCs were washed CO:COLLECTION_SUMMARY with cold PBS and metabolites were extracted using a 90% methanol solution. This CO:COLLECTION_SUMMARY solution was evaporated under nitrogen gas flow, resuspended in water plus CO:COLLECTION_SUMMARY chlorpropamide as an internal control, and run on the ThermoFisher Exactive CO:COLLECTION_SUMMARY Plus. CO:SAMPLE_TYPE Plasmodium cells #TREATMENT TR:TREATMENT_SUMMARY Heparin synchronized (6-hour window) P. falciparum 3D7 parasites were grown to TR:TREATMENT_SUMMARY approximately 24 hours post-invasion, and infected red blood cells (iRBCs) were TR:TREATMENT_SUMMARY purified using magnet activated cell sorting (MACS). Purified iRBCs were then TR:TREATMENT_SUMMARY counted and plated at ~1X10^6 cells per technical replicate and allowed to TR:TREATMENT_SUMMARY recover in standard incubation conditions for 1.5 hours. After recovery, drug TR:TREATMENT_SUMMARY treatment was added at 10 X IC50 and incubated for 2.5 hours before washing and TR:TREATMENT_SUMMARY extraction of metabolites. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Parasites were pelleted (500 g, 4°C, 1 min) and washed in 1 mL ice cold PBS. SP:SAMPLEPREP_SUMMARY Then metabolites were extracted from the pellet with 1 ml ice cold 90% methanol, SP:SAMPLEPREP_SUMMARY vortexed 30 seconds, and centrifuged for 10 min at maximum speed (16000 x g) at SP:SAMPLEPREP_SUMMARY 4°C. Samples were treated identically and swiftly to ensure reproducible SP:SAMPLEPREP_SUMMARY results. The methanol supernatants were stored at -70°C until further SP:SAMPLEPREP_SUMMARY processing could be done, when they were transferred to fresh 1.5 mL tubes, SP:SAMPLEPREP_SUMMARY dried down completely under nitrogen gas flow, and the metabolite residues SP:SAMPLEPREP_SUMMARY stored at -70°C. SP:PROCESSING_STORAGE_CONDITIONS On ice SP:EXTRACTION_METHOD 90% methanol SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters XSelect HSS T3 Column XP (100 x 2.1 mm, 2.5 µm) CH:SOLVENT_A 97% water/3% methanol; 15 mM acetic acid; 10 mM tributylamine; 2.5 µM medronic CH:SOLVENT_A acid CH:SOLVENT_B 100% Methanol CH:FLOW_GRADIENT 0-5.0 min: 100% A, 0% B; 5.0-13.0 min: 80% A, 20% B; 13.0-15.0 min: 45% A, 55% CH:FLOW_GRADIENT B; 15.0-17.5 min: 35% A, 65% B; 17.5-21.0 min: 5% A, 95% B; 21.0-25 min: 100% A, CH:FLOW_GRADIENT 0% B CH:FLOW_RATE 0.200 mL/min CH:COLUMN_TEMPERATURE 30°C CH:INTERNAL_STANDARD chlorpropamide 1 µM #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Llinás Lab/PSU Metabolomics Core AN:OPERATOR_NAME Gabriel Rangel AN:DETECTOR_TYPE Orbitrap AN:ACQUISITION_DATE 2023-11-09 AN:DATA_FORMAT .raw #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS .raw files were converted to .mzML files using MSConvert software of the MS:MS_COMMENTS ProteoWizard software package. The .mzML files were processed using EL MAVEN MS:MS_COMMENTS software for peak picking, alignment, and annotation. MS:MASS_ACCURACY 10 ppm MS:RESOLUTION_SETTING 140,000 at m/z 200 MS:SCANNING_RANGE 85-1000 m/z #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS blank-subtracted peak area MS_METABOLITE_DATA_START Samples 4-12-Artemisinin_1 4-12-Artemisinin_2 4-12-Artemisinin_3 4-12-AVQ_1 4-12-AVQ_2 4-12-AVQ_3 4-12-Chloroquine_1 4-12-Chloroquine_2 4-12-Chloroquine_3 4-12-DMSO_1 4-12-DMSO_2 4-12-DMSO_3 4-12-UCL_1 4-12-UCL_2 4-12-UCL_3 4-13-Artemisinin_1 4-13-Artemisinin_2 4-13-Artemisinin_3 4-13-AVQ_1 4-13-AVQ_2 4-13-AVQ_3 4-13-Chloroquine_1 4-13-Chloroquine_2 4-13-Chloroquine_3 4-13-DMSO_1 4-13-DMSO_2 4-13-DMSO_3 4-13-UCL_1 4-13-UCL_2 4-13-UCL_3 4-8-Artemisinin_1 4-8-Artemisinin_2 4-8-Artemisinin_3 4-8-AVQ_1 4-8-AVQ_2 4-8-AVQ_3 4-8-Chloroquine_1 4-8-Chloroquine_2 4-8-Chloroquine_3 4-8-DMSO_1 4-8-DMSO_2 4-8-DMSO_3 4-8-UCL_1 4-8-UCL_2 4-8-UCL_3 Factors Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Artemesinin | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Atovaquone | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:Chloroquine | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:DMSO Control | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 Treatment:8TTE | Sample source:Plasmodium falciparum 3D7 MR4 1_3-Bisphosphoglyceric acid 737287584.5 448213621.2 417159533.1 622399056.3 569640278.9 535603247.5 417890026.4 397132204.6 458642230.3 575673593.9 459913903.2 603665619.6 411662650.3 465577470.7 481065003.2 32207425.34 116354437 111817227.6 28259710.33 23709376.02 26895820.19 149079473.5 72710327.32 60615605.15 27932701.36 60100780 25262664.04 81574655.26 90478671.1 130752750.4 557658281 612476021.9 455351062.3 397851495.3 446855942.3 438428694.6 783658427.3 599876750.1 536035475.6 515991453.3 405120507.5 484298916.7 492102902.9 514005505.5 399510105.6 2_3-Diphosphoglyceric acid 737287584.5 448213621.2 417159533.1 622399056.3 569640278.9 535603247.5 417890026.4 397132204.6 458642230.3 575673593.9 459913903.2 603665619.6 411662650.3 465577470.7 481065003.2 32207425.34 116354437 111817227.6 28259710.33 23709376.02 26895820.19 149079473.5 72710327.32 60615605.15 27932701.36 60100780 25262664.04 81574655.26 90478671.1 130752750.4 557652611.4 612474098.6 455345866.7 397846124.2 446847647.6 438423976.3 783655047.3 599872471.3 536026589.7 515978487.1 405117784.7 484296252.4 492093738.3 513995733 399500736.3 3-phosphoglycerate 70508302.22 53437878.67 42335092.48 61787801.01 70078275.78 61936205.76 38046051.93 44842898.16 42687021.85 72869352.64 43698725.69 68319102.61 39217417.93 47565186.8 48522955.16 14836879.35 22724142.14 20038634.24 15296158.83 15012869.36 12530799.18 14124982.17 11059166.25 17162436.77 16459411.65 15657544.02 12893937.95 18715294.3 14999547.45 15277986.22 94757325.6 96811015.23 69816889.58 66968917.21 77056473.13 88505083.27 97158311.14 82079749.07 73409605.6 82050644.42 68260942.82 75384904.51 81296868.1 83149271.12 65911506.09 4-aminobutyrate 2979596.988 2796540.959 2431492.577 2613971.905 2812379.734 2660173.28 2630224.209 2453830.626 2907617.044 2841398.317 2484699.572 3088972.738 2365187.929 2313849.659 2419354.346 847251.6491 1066021.573 784456.3985 1022278.986 1092561.605 1000766.542 1906285.718 964309.9503 2163980.838 1030358.855 893991.9797 1003258.628 1065505.658 861853.7515 865592.6015 3112950.735 3972420.765 3112604.496 3548976.664 4040889.777 4233346.982 5414979.489 4688009.042 4491704.691 3722260.864 3927674.835 3409283.774 3342864.482 3852208.815 3311903.08 4-phosphopantothenate 8064893.349 7745451 7057841.992 8945870.138 9006567.396 7801278.651 11151804.63 10070121.12 10916445.2 9781293.803 8823096.91 10589441.41 7612501.008 8267439.829 8559150.332 2918698.835 3018005.311 3220875.978 4022630.01 4543921.689 3547109.598 3236653.376 4228411.5 5784234.768 4189053.801 3299177.782 4051052.597 3333627.416 3427739.465 3143459.602 14976856.75 19890334.3 10749178.92 14568173.61 18299718.59 18619570.42 39806821.34 31635609.17 28308115.47 20298802.16 19723698.6 17041329 17335010.45 20928102.36 14451732.29 5-aminopentanoic acid 25505712.04 23497712.51 18383654.7 22709466.43 23361496.94 24023814.81 20762593.1 21987030.48 26701979.42 22460991.3 23448806.12 26883914.17 19505169.76 16989819.87 21853201.81 5952195.085 9954183.31 3916838.218 8110784.205 9133122.147 5458559.361 11187081.65 6938381.644 11603955.05 6822030.698 8445364.678 7766544.356 12322012.83 9227208.051 7392340.029 22285137.72 28749778.42 18535256.68 29474169.93 37464193.83 40195071.1 57358025.2 46565853.25 42826009.49 16254950.25 34846439.05 31084784.06 27628022.87 31230020.83 12724532.04 a-ketoglutarate 24065483.9 24459112.5 25172542.15 19136193.94 25737495.84 25905546 24985073.93 25872156.21 29333044.63 23976432.64 37693303.77 37334097.77 30703757.02 28525669.65 34850336.4 6937197.723 6308536.873 6344842.807 7524120.11 8464824.207 7912062.361 30478373.31 6482550.145 12833535.36 8417638.904 7589900.516 9149418.152 7948173.428 7332466.525 7113596.542 33285933.38 34400985.94 21121766.47 21241635.47 29141841.26 27781462.82 37574550.18 35426766.64 30893120.54 32615574.78 24195672.76 36727414.87 33140383.25 34289545.84 25391591.11 alanine/sarcosine 7617246.785 8138191.959 4768877.586 3593475.246 3973888.493 4248528.022 5969152.324 4791025.425 4808094.442 5363718.368 5643684.823 6177916.017 4830659.852 4663055.856 6788794.011 1609438.028 765665.8913 1035682.926 1011374.914 952085.7747 1330516.68 7796083.212 835597.6728 6042615.326 1949239.113 1037293.304 1129689.472 731787.5019 743762.014 721897.3512 4981765.681 5302222.416 4709832.775 5323102.607 6055231.638 5877580.743 8185780.969 6646230.856 5780105.178 7225735.619 9408051.546 3176944.246 5278994.536 6432875.601 5846246.983 asparagine 27699260.37 28790970.33 9340008.874 7042715.328 8087213.185 10109212.86 13552450.16 8823395.633 8722547.204 8543468.936 8571329.332 8677801.756 8581698.979 6475715.753 11998021.81 11762341.43 7712147.838 4482190.8 7769545.204 6700066.398 5493973.556 45221127.11 6700476.645 34914670.95 10386665.15 9098284.253 5909835.456 9632940.579 8799438.459 7495161.855 6078026.796 6875286.229 7072759.92 8756928.914 11773335.31 11270263.58 11263089.13 10540999.53 8637472.88 11426426.92 16590919.68 3325277.054 7370946.331 9682208.934 9874993.213 aspartate 173843036.2 153224056.5 126993523.6 99871208.62 98620991.08 97590807 168182133 146503410.8 177172793.3 163317352.9 149574088.1 168839795.1 126310225.2 119854830.3 140992062.2 43795562.44 48796032.02 38477329.19 35471656.53 35612950.95 31143864.47 79489497.44 53095502.86 101373081.7 54685857.91 49895152.44 54312301.54 49382762.34 40792422.62 41157368.67 151390439.1 176098848.5 141491095.2 110601483.5 128457795.4 136690246.7 326392347.9 260246227.7 238533699.4 184329771.4 209335469.3 159396370.4 155042032 175848480.7 147802453.7 CDP-ethanolamine 18536261.11 23837478.38 21792002.41 9569416.512 10398451.78 12344964.42 17210012.23 14794010.39 15069878.32 13035499.39 15025608.49 12596952.58 19827527.43 18907778.58 22630704.96 6939082.19 8417231.469 7707203.434 4747877.253 4560119.169 4273214.52 4321059.548 4295971.35 5593789.205 5910193.72 5528808.529 3680351.774 7475527.834 7303241.85 7264669.794 30300185.42 24383389.28 18094586.78 14047472.41 18312752.3 20508377.47 33547990.47 28270210.13 18530738.35 26242575.07 16079566.39 16907496.9 26080335.67 23029961.45 18304322.86 CTP 31606376.05 22952305.51 25593808.28 25716290.3 27406358.91 25189184.63 29463134.19 28016552.43 29824737.9 31940984.94 25720729.75 36356814.09 26158411.25 30483316.25 31979738.05 2658810.092 8469880.57 7888060.862 2367537.799 2447708.111 2413829.862 13744786.38 4257638.648 4051419.187 2857631.224 4099540.998 2940322.275 5870851.437 5815644.553 7868905.113 50912718.03 51860756.99 44476575.63 30600030.11 28969729.99 30607403.56 78433733.52 62743667.55 53152524.78 40551342.42 38372045.44 41433394.15 47883152.88 43472625.8 36873614.56 cytidine 75426485.65 75302277.43 48708480.86 30244892.56 35792045.3 38952981.21 30313351.94 27200259.69 27293074.2 35876659.65 34927658.17 38161609.79 41692922.74 41855610.88 46903147.25 68224551.1 43140330.28 47923373.97 24980236.14 27211082.7 34608375.65 143847833.8 20567959.42 134857019.4 35039538.05 20724628.78 26673288.36 29351268.54 29958809.83 31723913.41 54028458.75 49406172.83 51491211.79 29632200.26 33705548.23 34747069.64 35839030.27 28967001.55 26293323.74 31501008.4 34188128.46 18679425.53 42931417.18 47276072.5 41104872.51 DAL 751197.9398 591098.5414 709855.777 704995.2219 723514.8138 701649.626 645821.8069 572753.0526 767257.0943 779934.7372 748084.6657 798059.7819 821963.5589 731272.4884 895456.098 145317.1344 153409.9336 126669.1704 93792.05427 131075.8888 113429.4505 3389.013682 95395.70505 112328.5727 115514.4166 96283.2086 135524.3305 176540.154 129239.6962 143292.6731 725656.2888 883895.8686 573760.1856 561689.3241 644280.4448 755119.0586 1177396.764 906211.8425 713023.1681 691660.7507 572506.8376 676780.1154 859876.9699 882523.9963 765972.6489 dATP 4227543.56 3489487.6 3916188.22 6404975.788 6413352.391 5991864.253 5411046.237 4537787.723 5084304.807 5121283.166 4826077.343 5876130.311 4182645.022 4228912.074 4738369.276 559397.2367 1410524.89 1259037.485 771636.4072 818256.709 720706.2656 5013071.502 800135.7827 1008027.881 649785.5974 895473.4016 668292.6455 1140470.146 1069430.753 1223700.851 5839575.95 6300424.269 4775483.558 7166364.918 6366062.965 8490349.53 12881680.42 8739876.213 7260923.604 6255158.158 5818909.318 5965544.9 5432055.253 5452073.445 4141026.594 dCTP 2238528.401 1739822.411 2013962.161 3150512.011 3455884.311 3096122.368 3133658.218 2802071.223 3063451.936 3377547.078 2967796.284 3496861.34 2239901.541 2382912.274 2444746.919 304919.5907 880450.3698 767457.1284 560634.8574 581514.9467 570517.8842 1633583.007 592138.5059 603055.2751 460162.1283 656330.6615 476854.4433 723617.637 674359.7908 882587.8536 5456661.805 6060661.876 4839439.421 6019279.907 6008378.79 6328445.322 12538661.77 9134070.566 8405855.574 6368263.924 5993910.671 6376174.839 5410163.665 5088268.928 4031805.991 dGDP/ADP 32847068.19 25776679.91 27948342.45 29824842.32 31118652.31 26266565.89 30218090.71 28267216.26 29036234.2 31136217 30221856.59 30860473.48 28161491.84 28646424.48 32822587.1 2706500.292 7317963.972 5967746.553 4028244.8 3936728.844 3556351.766 3920756.49 4013900.069 3828037.502 3769155.68 4567532.725 3486061.434 6181749.636 5922458.587 6585550.895 38899053.7 43472161.36 31085523.09 37995700.28 37200083.96 35776224.52 66458916.34 52263525.3 42388670.61 44487139.74 41641557.06 44520860.46 35786260.22 38959816.5 30887764.65 dGMP/AMP 9272694.991 9751283.717 7171437.367 7064217.293 8402001.174 6444621.958 9368321.524 14202117.34 11379441.45 9257916.092 7987209.507 9738545.295 8735625.981 8371576.963 9605580.022 2108104.305 3127699.382 2273944.61 2409853.502 2347880.592 2208097.797 8605419.297 2832848.386 5528367.897 2705149.508 2358906.202 2278095.234 3505668.183 2449480.077 2632002.852 10366254 11814639.56 8185345.317 8582154.529 10544063.82 10504828.62 26225509.36 18018425.35 16128886.3 12316484.67 11495715.61 11528894.8 11119512.91 11500098.35 9141506.351 dGTP/ATP 276601914.9 218088131.8 181841406.9 216444778.2 224432678.4 219563595.2 259494566.1 179930610.4 187332254.5 217293988.2 176443159.8 228524210.6 169195371.4 191911386.2 201312051.4 32380393.11 101744029.7 86191575.12 36110145.55 37710467.37 35663818.82 301008994 54700394.19 42543935.68 33365113.02 53526748.28 37248856.58 61952067.01 73585350.28 86477446.46 247174254.3 245718762.6 216821793.7 215320058.2 235470335.6 256581730.9 371577730.3 271784222.3 249237598.1 238852498.7 219546348.1 221709702.3 236846416.3 218892853.1 196447149.4 dihydroorotate 3650592.105 3767324.806 885292.9954 16811724.41 17734666.66 16940795.94 1265126.458 1047368.942 1238344.881 1991882.387 1826566.137 2287338.258 1668727.695 1470780.372 1845311.558 3493906.018 578859.0891 487998.2842 10780528.16 7949834.353 8486715.979 9868792.496 521324.6039 9414169.621 4067256.882 1471392.83 1166858.543 1177031.335 1089920.459 867137.7835 1512965.032 2202749.414 1632119.407 37660436.1 38919138.77 43393413.07 3423359.98 2412948.194 2427941.846 3317831.704 3597264.944 2243129.387 4414656.526 5003059.919 5331574.719 DLH 969413.3987 736618.6653 851799.7244 4385522.327 4576497.414 4441925.321 1672025.753 1763798.62 1682690.161 4468868.393 4293417.448 4980614.744 941757.339 1066410.663 1154850.282 90801.54864 110908.7227 99521.09982 732025.9543 814475.7399 845587.5823 183102.3601 196126.5033 212116.8071 854009.3669 883318.7623 908840.0026 131686.6122 136574.1583 123481.6011 1511236.195 1856700.31 1285301.893 5524632.984 7272461.569 7552674.683 4012360.75 3145789.368 2683602.3 7618861.33 7079404.312 6999418.873 1616170.842 1638006.866 1352668.35 DL-Pipecolic Acid 8138774.086 8419526.727 5884903.826 19398835.01 22664282.25 23200093.22 5615023.681 6189029.269 7407140.541 16255135.96 17509127.93 21933918.54 8304098.736 8302101.608 10442553.61 1172181.533 1234577.905 965891.4711 4186220.281 4386095.828 4519556.88 3087161.785 1333231.707 3405374.949 3938635.721 3023800.421 3629631.413 1587293.06 1346898.561 1390821.399 8934250.68 11058859.86 8034080.141 22078997.57 27172585.25 28713022.45 17073859.85 12650643.5 11377281.81 4950679.059 26166053.22 18272187.12 11864379.3 14018005.65 3622987.312 DLS 64407.37008 73228.14433 108781.147 560740.7512 653341.8936 649029.9761 207056.971 194097.1931 224557.476 533588.9867 670300.5703 777377.4581 133801.7023 134357.3322 135316.2222 56718.9069 69914.60141 46729.92775 557565.8884 557102.3748 538101.289 159210.6069 137830.1023 272392.8233 826464.1589 531557.4098 569273.0696 72966.82231 72786.36289 72273.27219 737362.0147 731768.9157 579049.4978 3326599.808 3574362.89 3409485.156 2733664.219 2349408.278 1533204.872 4331120.32 3465271.685 4375195.369 865670.3197 819174.9682 611853.5044 dTTP 6674489.961 7956030.465 8717052.809 6988115.646 6893749.309 6365541.28 11736461.95 9007025.28 8765339.602 8086221.618 9011542.371 11336647.26 8705394.271 8662393.151 10123074.53 1127765.809 3228312.32 2892332.233 933288.4887 929994.0877 888856.1184 4412174.383 1829442.517 1497178.165 1494197.074 2131728.507 1657766.587 2597885.2 2696127.22 2680142.283 9534123.732 11574859.63 9553935.472 6505759.475 6047328.48 6258553.639 17499154.93 14491820.11 12408160.74 11435002.85 11057678.05 11024663.37 8770839.424 9530020.242 7803378.034 fructose-1-6-bisphosphate 44114970.04 56817120.91 38788339.73 27062169.32 34970365.11 34633730.78 46214658.31 40292741.02 34012243.91 28506367.72 37554997.34 36674164.3 40216680.7 33330575.53 47626208.71 974508.6338 2247647.482 2499342.113 1398668.922 1245974.976 1712032.998 1553682.821 2503940.1 1186911.053 1201203.66 2356761.093 1568714.2 1608661.735 2765221.124 3628376.85 35407567.45 37321676.9 31816251.29 33334591.02 31504286.12 31647210.97 50393890.36 42455799.59 38033566.37 37332183.27 32225023.57 42255186.93 34034389.07 35165114.98 27623437.99 fumarate 11506813.97 12562593.03 11654825 26566432.5 32419683.82 29488639.54 18383014.36 17076203.29 18430069.85 19654035.09 19619783.42 21346669.33 16753152.01 16324474.09 17500143.95 3662707.383 4313048.789 3718540.274 6747683.345 7222025.119 7405690.161 21036467.83 6228346.733 13718956.41 6741005.433 6421777.41 6457684.348 5351042.594 4767268.723 4992672.742 1710096.758 2373102.773 1797704.198 5373778.336 5612038.865 6442145.339 5597730.603 4045719.414 3600050.633 4408746.48 4259838.999 4133600.057 2807492.55 3600065.903 3126756.631 GDP 2242244.069 1914959.239 2117570.613 2537446.892 2845303.273 2577907.152 2590397.717 2316360.367 2445859.95 2302227.947 2258639.221 3063944.926 2109053.406 2632978.464 2486945.36 196212.7168 493872.1244 432513.3848 246043.8531 281471.7015 247165.4192 0 253431.3578 184057.0865 236322.3492 236978.6397 192579.5199 455215.6492 442760.8332 499869.157 2627119.925 3433768.012 2486511.485 3246973.765 2808758.017 3159183.797 5819554.093 4919670.2 3214247.339 3361223.321 3193853.789 3117740.878 3121492.905 2978160.232 2350708.311 glutamate 492323081.2 495441462.4 390922110.6 418999816.9 445374021.2 433713454 421882062 407012111.8 468572333.9 457666146.8 423408656.5 494490248.9 398264308.2 360379437.5 441128574.5 178059500 183291065 133974029.2 169733790 187016270.5 171260277.1 332554101 164355232.1 398928427 193731342.8 162750015.3 171499627.8 191254917.2 154860951.2 151884206.6 506454656.4 615268115.9 492738987.6 595691911.8 590829252.9 661955526.2 822307776.2 702245146.8 654753631.7 599876467.9 620009522.1 535099045.9 535017140.6 602958001 563035041.9 glutamine 57711098.95 66944767.01 29635311.88 26795151.04 25262838.09 30151740.75 33944859.59 28627959.63 28487493.18 28688524.81 29360937.26 29091766.08 31829046.63 26326930.3 38975401.11 41680325.11 36095112.1 18175791.39 32796693.47 31687787.33 19312698.92 123763123 25839853.67 78401741.51 30728081.5 36186109.13 27825090.53 40152759.07 37712549.51 33855654.48 25081464.2 28817740.6 24977459.53 25428998.7 29788260.08 35827070.14 39138760.34 32128120.44 27527464.91 26005247.09 31752221.11 17739494.13 27881506.35 27923072.22 30041066.21 glutathione 13195016.5 8762081.055 7736319.2 49690359.01 20930537.28 75433573.4 124252798.8 103096873.5 117074804.2 42587575.54 75186065.93 27122793.21 57950543.18 66761265.01 50399045.62 42827501.22 10652903.72 14151216.82 43562935.78 27169709.11 45102921.1 83958162.74 28493170.86 149106141.7 66709986.62 11578948.24 33980259.35 4113456.392 6211255.382 3729867.684 143597027.4 137789946.4 131518429.7 124526217.7 139422015.2 153933179.7 187253203.8 169876814 162598533.4 160769098.7 143925948.8 65619670.81 128395139.9 129292457.4 121751392 glutathione disulfide 77432343.19 65038217.97 58151583.78 61337038.19 71117867.07 63783525.06 42100236.77 45506215.43 49441233.56 65538091.49 62393873.33 74569748.92 54415084.76 52820928.18 61813886.73 16595608.34 20140085.17 16312822.66 15161366.89 16195317.23 13385359.96 19152377.47 14412094.75 25678174.95 15817955.95 15875048.9 14504049.43 17182689.32 14442844.77 14557919.84 83834270.3 103985896 72800481.81 79179353.13 90820043.45 94195051.25 115128235.6 82003045.2 74743743.19 89772549.79 87424849.5 97999108.16 83506603.78 93649938.41 87491723.81 glycerate 247891.8751 125751.5506 240217.1878 370194.7214 358189.0127 268166.2498 196867.34 284081.9762 275610.4526 396106.7301 314263.295 375732.1448 284228.5155 341196.5159 281612.0686 40834.50095 126450.3413 101385.6202 135269.739 151344.1374 76842.02477 288281.4877 72622.15874 80434.23781 115838.804 126521.7384 108107.135 142264.0465 95224.41737 86706.85524 612507.056 860168.3608 469200.7263 521041.6949 601047.0523 625716.9425 929219.3014 710037.95 617580.9305 397625.5127 512589.5324 411495.1488 709899.8137 725732.2144 368142.4425 Hexose 56262015.81 55941292.97 27143438.73 17581573.19 14865585.11 15182714.86 27618698.22 25177252.31 29912639.92 20887473.91 14722348.76 15689315.46 31501133.94 26515486 37316857.61 28009658.98 31965086.08 12981136.71 19874205.85 21779201.61 12252946.41 136058141.1 18931890.56 78111977.95 17178358.41 20998176.67 21582116.28 32396899.77 25808408.22 26331954.94 17661403.4 19013077.37 18809651.59 16559808.23 19523164.56 25603466.39 24195554.28 23554933.17 24349488.5 19072880.18 20069800.31 32224921.58 27855730.1 25630249.54 41217465.54 histidine 7749117.336 7225371.624 6328138.641 6519056.9 7497393.07 7940327.537 6958417.559 6446621.219 7240505.613 7159188.475 7615059.992 8044450.087 6620575.017 6356812.105 8323187.076 1614421.649 1751684.179 1240987.45 1968576.913 2112333.346 1927892.51 2597682.095 1629329.521 2538714.87 2253220.912 2046695.257 2120260.267 1940946.721 1681420.653 1669269.037 10366557.57 14001697.68 8797476.645 12413103.14 14897229.21 16381942.29 23237960.48 16227934.85 10808551.64 11995677.26 15649907.65 11239017.14 9721490.695 11531343.45 9312709.876 isoleucine 174923903.6 145675973.8 108377461.5 115762632.2 116620380.4 108303608.7 119010415.7 116242378.7 143336873.2 129846017.1 118881497.3 123616680.2 126978696 115875717.7 139876586.9 38723207.01 68389936.53 25500079.31 54110372.05 62935289.64 33344124.2 56583878.35 47227464.38 56978355.76 36514766.68 56268436.08 54025781.06 89231439.39 68934580.26 61909297.15 144916605.1 173176630.8 123420904.4 143087303.4 163340053.9 195831330.9 296159007.7 221379395.7 196410144 106546171.2 162878419.5 86175694.05 168712987.1 185976132 138875520.9 L-arginino-succinate 210086.608 201635.0897 182680.5479 352355.9099 371000.0614 351232.5772 294801.1491 273971.9417 310455.4771 326857.2115 328018.8949 340827.824 187763.9277 182022.3765 217017.0767 41436.0179 42629.68512 40370.64871 61900.33146 59505.40803 62450.23356 122820.3629 75241.16406 190328.8017 71003.6639 62503.13994 50759.23774 36744.1419 35995.84751 39212.62337 202925.3342 245735.0129 187180.6054 462262.4793 487276.5198 486894.6627 698170.1647 535599.1336 445253.8157 379456.4188 420397.3243 303733.4467 218051.8052 229178.2384 195832.1154 malate 140518038.3 147029553.6 141021827.1 349615499.9 375852245.2 349898688.3 227875611.3 213560050 230672310.5 251471346.8 242424165 254003602.3 198254240.6 198183307.2 217223387.3 43308989.29 47093403.68 41405427.27 77023706.89 84794366.3 87217030.94 223666172.2 75103068.53 146312819.5 78642101.08 78263850.15 78742373.78 60990948.77 57124319.83 58322157.75 206303821.6 225374623.4 160630497 331177424.5 374917760.3 429795798.2 489032261.4 367410356.5 311412153.7 330473752.5 289360192.3 316458109.5 267859529.6 283633019.5 234456376.9 maleic acid 11505062.94 12560842 11653073.97 26564681.48 32417932.79 29486888.52 18381263.33 17074452.26 18428318.83 19652284.07 19618032.4 21344918.3 16751400.99 16322723.07 17498392.93 3668018.548 4316777.392 3720744.746 6751238.077 7225156.965 7407514.496 21035590.85 6227469.753 13775766 6744794.346 6420900.429 6459767.09 5356270.524 4766391.743 4991795.762 1720732.169 2384008.45 1809155.696 5392504.211 5629896.333 6460491.155 5613333.198 4060834.057 3614845.33 4424437.175 4276740.757 4148012.437 2819832.873 3613940.325 3140934.055 methionine 27485787.77 24318723.36 19622516.73 17507638.32 18577327.25 21077598.31 31698877.07 32185854.99 37978810.11 20259215.79 22815810.77 21939567.73 25752071.48 22317668.93 27097761.99 7228568.739 13598988.45 4344264.403 10541901.48 11246471.99 5224838.671 11071029.01 10032511.72 12954670.36 6582059.529 11087930.77 9020387.429 18302255.94 12708889.45 10558231.04 19905860.38 27645496.93 19378448.04 22079670.72 24982213.74 31587132.03 72082284.05 54684128.58 49374901.27 13832189.18 26022605.85 21824577.56 25543016.23 29038462.27 20343595.05 N-acetyl-L-ornithine 187322.9467 217706.2687 147555.4679 739314.0745 881418.5082 857889.5454 938354.3284 909138.4846 1026975.638 701227.7934 1048977.519 1134070.617 208049.9024 196362.5507 238569.789 36139.30188 30244.36837 27312.3633 209834.4365 238184.0545 229097.8493 286518.9079 200105.1187 392885.2052 279713.1288 247821.8442 249767.9934 46998.4463 41360.94131 39893.50951 150975.2991 227094.7017 156891.1069 962459.7881 1238838.567 1283728.542 1811340.175 1382434.175 1196302.384 498901.7498 1493737.859 897954.7209 227096.5067 296431.6474 115653.1299 NADP+ 2586548.629 2541892.465 3273867.606 2587812.933 3157496.344 2710289.801 3310525.398 3562952.129 3059539.327 2576161.683 3065850.916 3176098.231 2843057.916 3408023.105 3437158.346 675306.3287 1073927.854 1239065.496 740796.642 713689.1322 828634.3702 462287.7669 994422.2487 776872.9866 741685.7999 1003997.944 733069.3325 904180.7394 1163675.679 1381507.304 3517931.984 3651672.547 2708218.002 2853816.589 3161397.095 3316987.512 6722141.158 4499315.445 3527575.214 3239287.514 2883274.076 3606073.884 3193017.655 3106697.554 2052662.64 NADPH 235117.6687 113889.7964 174644.9365 222990.2858 239655.1989 354059.6031 932261.3189 578701.9317 1007434.951 173102.8103 436128.0426 214396.7212 463705.8793 584535.5694 495659.8365 61985.59492 82830.03137 78871.44131 71044.28723 70860.5383 54560.70023 0 101633.5404 66926.40488 61247.48073 47153.89607 51670.77378 98034.1065 194398.4634 104192.3131 984877.0801 1256116.029 871973.0557 1090814.393 1146034.789 1634850.424 4019010.507 3304702.575 2020150.775 910126.0353 1442053.083 205128.1944 1698201.279 1450569.793 1509219.048 N-carbamoyl-L-aspartate 52459449.93 55274993.08 60443503.45 354692818.4 385487741.6 422943908.7 89256187.48 72808692.15 85687044.27 81946571.82 103530970.8 92309452.23 102993629.3 108693434.1 139488104.7 52459449.93 55274993.08 60443503.45 354692818.4 385487741.6 422943908.7 89256187.48 72808692.15 85687044.27 81946571.82 103530970.8 92309452.23 102993629.3 108693434.1 139488104.7 73636007.96 90289778.51 62193399.76 438109367.8 511990178.2 562082429.5 179683919.9 128590910.7 118916271.2 112072513.9 85667045.23 102035048.2 157068332 160110377.2 164601690.2 nicotinamide mononucleotide 821507.4466 608375.3674 806553.2117 769619.8247 902887.8847 817807.5767 764698.3418 766930.9576 876681.6289 938012.4627 863662.54 937616.9694 761485.3902 794856.4509 868258.0723 123227.436 181760.2873 153486.4511 138627.0043 147220.414 161003.4937 214399.9457 133643.6083 118808.6166 159634.6337 141504.4972 159344.9091 174977.7061 165415.0388 176897.3629 864399.3242 1086063.507 715902.3561 780523.7335 931229.7063 987234.1629 1534537.084 1126776.872 929370.017 837487.0152 887735.639 654741.0699 897445.1307 1031854.811 846177.9599 orotate 1978979.407 1668308.913 1642438.008 5131610.607 5782170.637 6249038.092 2889713.41 2077891.914 2661477.635 6563571.801 4434398.369 5627243.013 1954869.167 1854223.632 2453086.697 662221.1338 518164.6383 480576.2688 784866.1872 1403426.588 1436796.975 1821757.167 575335.3357 2051067.899 722833.1405 492268.3242 1049234.447 523121.0664 352486.6017 450306.7821 3970614.759 4323713.121 3002548.428 11072935.23 12482199.05 13505303.68 9041086.762 6991337.997 6241129.813 8376630.307 9813608.539 6124516.147 5474260.373 7057377.046 5855735.211 pantothenate 3084766.324 2788514.831 2311155.285 2183968.617 2158709.794 2312874.916 1947346.255 1948889.217 2935052.094 2234364.603 2313542.105 2646765.428 2523200.205 2180096.882 2726718.758 954733.3022 1607318.591 439478.0818 1110588.318 1272667.616 485645.93 15631120.88 831757.4981 3356944.659 572881.6398 1284188.972 1012431.802 2116206.881 1563358.558 1369892.53 1584856.394 2073099.307 1165904.102 1196449.939 1941779.55 2540002.685 3554049.43 2508337.622 1839769.653 1559702.882 1264062.228 2287674.033 2067468.297 2065957.787 1968907.111 PD 3429357.66 2625320.967 3040041.628 27373948.73 28467795.51 27264759.47 15249771.15 14600122.94 17385418.51 25731495.81 28018719.47 27537558.99 4611170.552 3899916.106 5113592.937 418674.7719 578931.2601 415587.7773 5495795.638 6066002.286 5810162.807 2801757.49 2451652.922 3648175.924 5790191.421 4728430.183 5004445.022 925306.0076 777268.9791 689651.7469 6358060.541 8767462.703 7042035.439 44708371.11 49858681.17 50695393.39 43195065.14 34690089.15 30777459.87 52202474.75 52933078.96 47927795.36 8451298.199 9184621.429 6784924.835 PE 446835.099 401762.4327 520331.0016 3265824.897 3097065.156 3627347.331 2813576.158 2735136.786 3124973.248 3282944.418 3837209.786 3564987.593 677706.7612 615198.9418 744560.5947 69804.93614 91267.25041 68320.52763 616796.3134 662218.1822 715826.0897 441910.8612 486354.6657 695817.5622 612957.9384 638325.1751 633967.3698 117577.1854 107325.4431 94399.13427 910662.4712 1314330.391 857360.4697 6763693.504 6523022.226 6556331.184 8443218.707 7548840.367 6583110.399 7013890.484 9940478.394 6471757.925 1073164.442 1471638.825 1063297.327 PEE 419447.2188 391000.204 523654.9268 2252006.441 2355163.031 2325038.321 2371320.505 2455275.174 2895244.398 2517368.499 3015195.544 2950488.919 499183.1834 499715.9747 580437.4395 60420.77983 76738.08235 54355.02602 564127.3 545181.4738 485886.2934 315175.2597 486582.2902 560610.4581 665730.1398 565409.2315 516226.2925 77423.66052 82906.56453 78336.83316 520643.7112 738006.2416 475037.4633 2733555.56 3455463.365 3557217.867 7662282.546 5392479.428 4316864.329 3859111.408 3719811.23 2363956.802 569672.9756 641086.6074 517005.3011 PEEK 157571.0672 150445.5818 115996.0816 310655.7915 400364.9848 388299.5568 393675.4 369004.3514 441926.8468 418151.8294 451429.0952 481198.5567 124018.306 107305.4061 148719.2579 17537.40046 20476.34168 14579.44429 64658.52453 63953.3432 63392.93658 0 59776.4209 79712.52255 87902.04787 79972.57075 67425.70959 11906.14693 12130.24287 10581.08654 91096.00149 101866.4223 79438.88882 275569.1745 387656.0301 447492.5488 711461.1989 546900.5829 383644.818 557444.3124 460439.0702 213934.4359 74386.60083 75400.86546 76264.01491 proline 5874453.973 5057268.66 3659760.408 5098267.289 5294239.953 5155756.678 4644233.165 3948971.985 4841787.238 6347706.998 5055971.817 5800320.777 4242245.475 3899985.989 4845821.402 2067673.219 2287684.737 1256560.149 1965297.103 2116553.32 1543437.976 7375424.608 1550927.888 5641548.376 1943609.23 1879478.284 1920827.278 2887410.322 2082363.192 1878262.979 5735556.678 6021896.146 4984430.345 6679405.411 7524250.68 7894130.036 10008080.74 8084878.55 8046957.534 12555788.21 7695853.105 7601554.749 6536458.978 6987963.573 10281138.14 PVNF 219612.3867 192721.4901 200882.5421 624970.1388 1087450.35 1252969.772 740473.447 784221.2955 806270.8019 999880.7645 1381907.296 1470811.81 259982.6321 210703.4677 262960.5545 25025.08247 37301.32398 24324.07448 253408.7363 263715.8416 278065.2401 0 128067.8081 110949.7239 312520.9734 268398.794 288829.4535 44951.96274 39680.89656 43154.04009 259379.0986 343335.8214 199221.0636 1360642.713 1700575.052 1442167.813 1586708.047 1509312.006 1058005.475 2245753.123 1676814.9 2278449.393 356115.8945 428609.5473 260299.0894 pyridoxine 2731221.166 2448515.53 2217696.831 2573175.962 2421177.065 2227705.644 1949178.476 2246593.376 3022639.311 2582362.58 2607994.18 2774084.583 2972537.609 2931462.255 2882695.561 649087.294 1089337.185 491380.3547 1063656.26 1341776.824 625234.9489 931029.1468 887925.6053 752410.6122 517104.1669 1022780.856 1153278.667 1620698.465 1417046.843 1282741.164 4966178.116 7631784.645 5003692.053 6748948.208 4689856.54 5135127.65 6890036.007 6768899.361 7613190.151 3570082.772 5766217.621 6213687.393 5809924.428 7202711.572 6094059.519 Pyroglutamic acid 124741022.3 114814095.8 74251471.17 53597782.05 61568285.98 67669904.72 61229139.68 48104516.53 65653618.02 70810073.2 67387492.13 69278986.4 86687449.98 58952296.72 96621789.19 52302042.22 71814311.74 23338106.33 59037552.43 62616815.09 27326406.9 92173925.1 47355945.24 74072228.71 35795709.8 78764821.11 48777501.67 108141941 86258854.47 72412295.32 54648416.43 55165672.64 41579497.2 45345817.52 71141390.28 87003754.07 54345767.84 55365416.17 38731366.29 67068756.65 71502268.57 22214706.72 85843200.18 99498415.45 100841804.5 ribose 1584934.874 1417084.067 1120507.079 941905.5516 1064703.673 1189892.368 1718307.847 1746835.956 2059170.243 1042731.564 1203678.882 1119569.327 1440612.207 1211914.808 1488381.075 414807.8908 763208.0754 248921.0493 585986.2392 656803.0518 303120.2427 679454.1016 584667.921 731340.4618 339053.0362 578608.3679 516687.9616 1033421.96 720993.3338 642486.4926 1149533.167 1566429.239 970792.9045 1219731.22 1361272.667 1674135.204 3953121.25 3060634.762 2753095.81 736140.4183 1370051.328 1121019.759 1389959.173 1532157.454 1095675.595 SD 403969.1604 307766.2049 371471.3189 1140810.432 1140408.229 1108041.301 1429409.116 1400223.674 1536647.678 1482618.313 1183912.904 1277100.809 407343.7349 433760.9072 442903.1127 71421.27358 106227.7312 109077.1805 358358.8163 341820.1778 326747.7533 297461.5974 414588.3295 345276.7099 364179.886 364142.9038 332018.4 109277.1783 124373.7006 129482.6799 520007.5647 952989.6562 516846.5504 2002062.592 2227756.276 2259449.198 4823127.456 3498962.373 3215089.697 3009077.473 3135388.071 2305408.147 664419.9043 983801.7348 774834.9776 SDL 477377.3156 525624.9099 609126.8181 2102831.687 3283539.456 3200026.644 1407498.273 1512691.507 1529970.713 3002467.738 3540020.475 4193390.637 721738.4657 772150.1759 866306.6889 54731.7308 67927.4253 44742.75164 555578.7123 555115.1987 536114.1129 407324.7229 135842.9261 270405.6472 824476.9828 529570.2337 567285.8935 70979.64621 70799.18679 70286.09608 737766.8198 732173.7208 579454.3029 3327004.613 3574767.695 3409889.961 2734069.024 2349813.083 1533609.677 4331525.125 3465676.49 4375600.174 866075.1248 819579.7733 612258.3095 serine 10210729.22 10272305.78 4059061.628 3542820.972 3884608.46 4789049.301 5359161.462 3816204.576 3813296.696 3839351.687 4171265.18 4184325.591 3583750.386 3030379.677 5309054.736 3881934.514 2762387.969 1581557.568 2800274.972 2513234.474 2104993.335 10516266.11 2274008.529 9959809.236 3560163.266 3322376.487 2153047.386 3331956.247 2940168.435 2172583.728 3329605.919 3845354.841 3449054.336 4465146.004 6534470.231 6028441.755 5861524.671 5109376.65 3986964.227 6354780.838 7329334.654 2031798.506 3557028.121 4614060.774 4411316.82 SID 64407.37008 73228.14433 108781.147 560740.7512 653341.8936 649029.9761 207056.971 194097.1931 224557.476 533588.9867 670300.5703 777377.4581 133801.7023 134357.3322 135316.2222 56524.09157 69719.78608 46535.11242 557371.0731 556907.5594 537906.4736 409117.0837 137635.2869 272198.008 826269.3436 531362.5944 569078.2543 72772.00698 72591.54756 72078.45686 95443.68622 126758.0228 70533.56552 739601.1339 940287.6035 947064.9829 399295.3403 309598.0553 230667.1156 988850.3847 857285.0666 857098.5107 143392.8685 154626.7086 109222.1786 thiamine 1589998.741 1411519.808 1492405.131 1266686.139 1565682.804 1080504.405 1088614.284 1130397.312 1181233.296 1314462.767 1421950.845 1394982.221 1180290.672 929078.8507 1595023.065 391955.2156 759585.7612 517921.0634 593543.0394 800835.8929 633638.4914 305631.191 517116.0222 435140.3656 340326.0315 538925.6305 763697.018 731965.3843 606231.3251 705989.4561 1842835.947 1998593.991 1448257.038 1510703.524 1902527.044 2428427.225 2143475.553 1766619.737 2022864.016 1616571.052 1564843.191 1417038.186 1307902.659 1672448.72 1155819.376 threonine/homoserine 3745850.366 3777436.363 3347582.408 4881092.497 5470414.674 4978645.992 3707562.782 3739588.536 4688898.323 4221151.587 4539213.157 4979056.608 3212301.166 3577137.146 4028928.603 2053177.778 1718446.941 1740417.683 1814460.133 2379164.717 2287425.827 9631101.769 1694812.172 7442791.146 2690384.519 1881607.536 2166244.58 1719407.612 1888510.97 1775836.147 4571076.344 5058779.256 3897435.301 5849911.062 5700510.765 5829585.492 9811018.384 7327759.922 6236321.905 6364797.899 5519148.975 5525762.653 3888032.816 3722071.663 3331917.528 tryptophan 7784386.802 7701035.837 3356960.195 3591867.545 3801505.237 4310474.225 5387297.517 4321686.906 5025884.447 3654719.645 4391837.305 4094226.826 4883679.796 4079686.825 5341656.162 3296566.073 2668775.95 1298935.374 2735099.255 2446885.197 1582876.73 5269858.263 2124495.452 7027911.867 2827805.779 3392790.821 2034058.179 3865581.378 3504852.104 2583679.079 3877313.232 4942200.709 3283299.345 4787516.547 5932702.789 7277139.921 8943416.78 7324666.54 5875767.412 5624007.307 6449461.103 3388047.666 5244408.009 5445566.582 5919658.815 UDP-D-glucose 67488762.26 61868186.18 63622091.58 51362643.56 59214824.07 51621564.07 64079802.2 57606304.99 59941057.6 58607316.71 61124996.93 61027497.76 63901820.01 60252233.58 67616404.9 8382218.421 11890093.34 9137586.323 8093617.872 8300435.496 8120664.15 8364577.051 7755880.706 13788295.99 8957171.372 7611793.298 7570266.305 10811930.34 8310168.249 9018430.791 44654745.07 45420396.58 32751026.22 31021807.28 46409246.14 50794311.66 82845681.33 59071404.92 46240724.92 44946203.28 36990995.79 42190514.66 46010469.61 40702653.8 34584446.95 valine 25505712.04 23497712.51 18383654.7 22709466.43 23361496.94 24023814.81 20762593.1 21987030.48 26701979.42 22460991.3 23448806.12 26883914.17 19505169.76 16989819.87 21853201.81 5951496.793 9953301.408 3916809.49 8110755.477 9133093.42 5458530.634 11181183.62 6938352.916 11602764.38 6817322.176 8445335.95 7766515.629 12320849.57 9227179.324 7392311.302 22285065.78 28749706.48 18535184.74 29474098 37464121.9 40194999.17 57356204.63 46565781.31 42825937.55 16252948.35 34841325.33 31084712.12 27627950.93 31229948.89 12723699.45 xanthosine 621386.4645 631056.6956 819332.3028 960259.8732 957660.0655 995515.0328 407885.8445 436653.3971 528928.6987 976877.8453 876831.2123 1145726.838 1190254.906 1124204.577 1295568.794 111140.6382 178610.3307 193609.1613 306053.1616 417982.3156 381947.5095 0 69113.17281 28681.45517 222179.1266 284224.1245 343156.2388 293985.6817 284202.8635 333385.5877 1385221.056 1596951.348 1205720.94 1391545.618 1605942.14 1871890.5 1240071.317 898599.2367 741151.0452 1476151.618 1484017.573 1258892.367 1860216.417 2036017.361 1725628.667 xanthosine-5-phosphate 448622.9848 449756.1415 506526.8587 289044.7967 342972.2342 327573.6908 702914.4799 652148.6643 715682.6802 775675.0191 755768.4097 773734.0253 428382.0983 569007.6938 521133.4875 87898.82963 134928.5596 85704.07042 76190.85445 101551.987 128317.2929 0 251922.9981 452449.4183 180171.8745 146747.6769 133101.6195 114726.4623 105426.0305 117823.2449 1044891.624 1192717.559 1110007.212 695960.3818 495973.8531 479473.8001 2498053.347 1882861.499 1873245.339 1204476.171 1291050.981 1124335.69 566656.805 792343.6397 777858.3271 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Formula KEGG RT 1_3-Bisphosphoglyceric acid C3H8O10P2 C00236 13.87 2_3-Diphosphoglyceric acid C3H8O10P2 C01159 14.68 3-phosphoglycerate C3H7O7P C00197 13.58 4-aminobutyrate C4H9NO2 C00334 4 4-phosphopantothenate C9H18NO8P C03492 13.94 5-aminopentanoic acid C5H11NO2 C00431 1.18 a-ketoglutarate C5H6O5 C00026 13.13 alanine/sarcosine C3H7NO2 C00213 1 asparagine C4H8N2O3 C00152 1.15 aspartate C4H7NO4 C00049 4.28 CDP-ethanolamine C11H20N4O11P2 C00570 6.38 CTP C9H16N3O14P3 C00063 14.75 cytidine C9H13N3O5 C00475 1.2 DAL C13H23N3O6 13 dATP C10H16N5O12P3 C00131 14.82 dCTP C9H16N3O13P3 C00458 14.8 dGDP/ADP C10H15N5O10P2 C00008 14 dGMP/AMP C10H14N5O7P C00362 11 dGTP/ATP C10H16N5O13P3 C00002 14.77 dihydroorotate C5H6N2O4 C00337 6.9 DLH C16H25N5O6 3.73 DL-Pipecolic Acid C6H11NO2 C00408 1.2 DLS C13H23N3O7 11.46 dTTP C10H17N2O14P3 C00459 14.75 fructose-1-6-bisphosphate C6H14O12P2 13.6 fumarate C4H4O4 C00122 13.49 GDP C10H15N5O11P2 C00035 13.9 glutamate C5H9NO4 C00025 3.26 glutamine C5H10N2O3 C00064 1.17 glutathione C10H17N3O6S C00051 8.02 glutathione disulfide C20H32N6O12S2 C00127 12.94 glycerate C3H6O4 C00258 6.35 Hexose C6H12O6 1.13 histidine C6H9N3O2 C00135 0.87 isoleucine C6H13NO2 2.22 L-arginino-succinate C10H18N4O6 C03406 3.25 malate C4H6O5 C00149|C00497|C00711 12.7 maleic acid C4H4O4 C01384 12.71 methionine C5H11NO2S C00073 1.77 N-acetyl-L-ornithine C7H14N2O3 C00437 1.21 NADP+ C21H28N7O17P3 C00006 13.87 NADPH C21H30N7O17P3 C00005 14.87 N-carbamoyl-L-aspartate C5H8N2O5 C00438 12.25 nicotinamide mononucleotide C11H15N2O8P 1.71 orotate C5H4N2O4 C00295 8.1 pantothenate C9H17NO5 C00864 10.69 PD C9H14N2O5 4.68 PE C10H16N2O5 4.55 PEE C15H23N3O8 10.5 PEEK C21H35N5O9 3.38 proline C5H9NO2 C00148 1.27 PVNF C23H33N5O6 11.64 pyridoxine C8H11NO3 C00314 1.8 Pyroglutamic acid C5H7NO3 C01879 7.69 ribose C5H10O5 1.22 SD C7H12N2O6 4.08 SDL C13H23N3O7 11.22 serine C3H7NO3 C00065 1.14 SID C13H23N3O7 10.96 thiamine C12H16N4OS C00378 1.55 threonine/homoserine C4H9NO3 C00263 1 tryptophan C11H12N2O2 C00078|C00525|C00806 7.5 UDP-D-glucose C15H24N2O17P2 C00029 13.44 valine C5H11NO2 C00183 1.45 xanthosine C10H12N4O6 C01762 7.77 xanthosine-5-phosphate C10H13N4O9P C00655 12.7 METABOLITES_END #END