#METABOLOMICS WORKBENCH salvarez_20230619_130528 DATATRACK_ID:4099 STUDY_ID:ST002741 ANALYSIS_ID:AN004571 PROJECT_ID:PR001706 VERSION 1 CREATED_ON August 10, 2023, 11:08 am #PROJECT PR:PROJECT_TITLE Integration of Meta-Multi-Omics Data Using Probabilistic Graphs and External PR:PROJECT_TITLE Knowledge PR:PROJECT_SUMMARY Multi-omics has the promise to provide a detailed molecular picture for PR:PROJECT_SUMMARY biological systems. Although obtaining multi-omics data is relatively easy, PR:PROJECT_SUMMARY methods that analyze such data have been lagging. In this paper, we present an PR:PROJECT_SUMMARY algorithm that uses probabilistic graph representations and external knowledge PR:PROJECT_SUMMARY to perform optimum structure learning and deduce a multifarious interaction PR:PROJECT_SUMMARY network for multi-omics data from a bacterial community. Kefir grain, a PR:PROJECT_SUMMARY microbial community that ferments milk and creates kefir, represents a PR:PROJECT_SUMMARY self-renewing, stable, natural microbial community. Kefir has been shown to PR:PROJECT_SUMMARY associate with a wide range of health benefits. We obtained a controlled PR:PROJECT_SUMMARY bacterial community using the two most abundant and well-studied species in PR:PROJECT_SUMMARY kefir grains: Lentilactobacillus kefiri and Lactobacillus kefiranofaciens. We PR:PROJECT_SUMMARY applied growth temperatures of 30°C and 37°C, and obtained transcriptomic, PR:PROJECT_SUMMARY metabolomic, and proteomic data for the same 20 samples (10 samples per PR:PROJECT_SUMMARY temperature). We obtained a multi-omics interaction network, which generated PR:PROJECT_SUMMARY insights that would not have been possible with single-omics analysis. We PR:PROJECT_SUMMARY identified interactions among transcripts, proteins, and metabolites suggesting PR:PROJECT_SUMMARY active toxin/antitoxin systems. We also observed multifarious interactions that PR:PROJECT_SUMMARY involved the shikimate pathway. These observations helped explain bacterial PR:PROJECT_SUMMARY adaptation to different stress conditions, co-aggregation, and increased PR:PROJECT_SUMMARY activation of L. kefiranofaciens at 37°C. PR:INSTITUTE University of Nebraska -Lincoln PR:LAST_NAME Alvarez PR:FIRST_NAME Sophie PR:ADDRESS 1901 Vine st, Lincoln, Nebraska, 68588, USA PR:EMAIL salvarez@unl.edu PR:PHONE 4024724575 #STUDY ST:STUDY_TITLE Integration of Meta-Multi-Omics Data Using Probabilistic Graphs and External ST:STUDY_TITLE Knowledge ST:STUDY_SUMMARY Multi-omics has the promise to provide a detailed molecular picture for ST:STUDY_SUMMARY biological systems. Although obtaining multi-omics data is relatively easy, ST:STUDY_SUMMARY methods that analyze such data have been lagging. In this paper, we present an ST:STUDY_SUMMARY algorithm that uses probabilistic graph representations and external knowledge ST:STUDY_SUMMARY to perform optimum structure learning and deduce a multifarious interaction ST:STUDY_SUMMARY network for multi-omics data from a bacterial community. Kefir grain, a ST:STUDY_SUMMARY microbial community that ferments milk and creates kefir, represents a ST:STUDY_SUMMARY self-renewing, stable, natural microbial community. Kefir has been shown to ST:STUDY_SUMMARY associate with a wide range of health benefits. We obtained a controlled ST:STUDY_SUMMARY bacterial community using the two most abundant and well-studied species in ST:STUDY_SUMMARY kefir grains: Lentilactobacillus kefiri and Lactobacillus kefiranofaciens. We ST:STUDY_SUMMARY applied growth temperatures of 30°C and 37°C, and obtained transcriptomic, ST:STUDY_SUMMARY metabolomic, and proteomic data for the same 20 samples (10 samples per ST:STUDY_SUMMARY temperature). We obtained a multi-omics interaction network, which generated ST:STUDY_SUMMARY insights that would not have been possible with single-omics analysis. We ST:STUDY_SUMMARY identified interactions among transcripts, proteins, and metabolites suggesting ST:STUDY_SUMMARY active toxin/antitoxin systems. We also observed multifarious interactions that ST:STUDY_SUMMARY involved the shikimate pathway. These observations helped explain bacterial ST:STUDY_SUMMARY adaptation to different stress conditions, co-aggregation, and increased ST:STUDY_SUMMARY activation of L. kefiranofaciens at 37°C. ST:INSTITUTE University of Nebraska-Lincoln ST:LAST_NAME Alvarez ST:FIRST_NAME Sophie ST:ADDRESS 1901 Vine St ST:EMAIL salvarez@unl.edu ST:PHONE 4024724575 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Lentilactobacillus kefiri #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 - 1130P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_1130P.abf SUBJECT_SAMPLE_FACTORS - 230P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_230P.abf SUBJECT_SAMPLE_FACTORS - 330P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_330P.abf SUBJECT_SAMPLE_FACTORS - 430P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_430P.abf SUBJECT_SAMPLE_FACTORS - 530P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_530P.abf SUBJECT_SAMPLE_FACTORS - 630P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_630P.abf SUBJECT_SAMPLE_FACTORS - 730P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_730P.abf SUBJECT_SAMPLE_FACTORS - 830P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_830P.abf SUBJECT_SAMPLE_FACTORS - 930P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_930P.abf SUBJECT_SAMPLE_FACTORS - 1030P Treatment:30C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_1030P.abf SUBJECT_SAMPLE_FACTORS - 137P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_137P.abf SUBJECT_SAMPLE_FACTORS - 237P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_237P.abf SUBJECT_SAMPLE_FACTORS - 337P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_337P.abf SUBJECT_SAMPLE_FACTORS - 437P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_437P.abf SUBJECT_SAMPLE_FACTORS - 537P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_537P.abf SUBJECT_SAMPLE_FACTORS - 637P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_637P.abf SUBJECT_SAMPLE_FACTORS - 737P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_737P.abf SUBJECT_SAMPLE_FACTORS - 837P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_837P.abf SUBJECT_SAMPLE_FACTORS - 937P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_937P.abf SUBJECT_SAMPLE_FACTORS - 1037P Treatment:37C Sample Type=Cell Pellet (Lactobacillus kefiri and Lactobacillus kefiranofaciens); RAW_FILE_NAME=20210730_HP5MS_RI20210225_split_HO_1037P.abf #COLLECTION CO:COLLECTION_SUMMARY All samples were initially inoculated with a mixed culture of L. kefiri and L. CO:COLLECTION_SUMMARY kefiranofaciens inoculum blended from 3-day cultures. 20 mL MRS medium was CO:COLLECTION_SUMMARY inocu-lated with 0.5 mL of the combined inoculum and incubated for 3 days, one CO:COLLECTION_SUMMARY set of 10 at 30°C, and another set of 10 at 37°C. For controls, L. kefiri and CO:COLLECTION_SUMMARY L. kefiranofaciens were inoculated in triplicate for each temperature. The tubes CO:COLLECTION_SUMMARY were removed from the incubator after 3 days, and 0.1 mL of each sample was CO:COLLECTION_SUMMARY placed in a 96 well plate for OD (600 nm) analysis. Samples were then CO:COLLECTION_SUMMARY centrifuged (3000×g, 4°C, 10 min), and the supernatant was removed and frozen CO:COLLECTION_SUMMARY for further analysis. The pellet was washed in fresh MRS (pH 5.5), divided in CO:COLLECTION_SUMMARY three aliquots, re-pelleted in microcentrifuge tubes, and frozen at -80°C for CO:COLLECTION_SUMMARY subsequent transcriptomic, proteomic, and metabolomic analysis. CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY All samples were initially inoculated with a mixed culture of L. kefiri and L. TR:TREATMENT_SUMMARY kefiranofaciens inoculum blended from 3-day cultures. 20 mL MRS medium was TR:TREATMENT_SUMMARY inoculated with 0.5 mL of the combined inoculum and incubated for 3 days, one TR:TREATMENT_SUMMARY set of 10 at 30°C, and another set of 10 at 37°C. For controls, L. kefiri and TR:TREATMENT_SUMMARY L. kefiranofaciens were inoculated in triplicate for each temperature. The tubes TR:TREATMENT_SUMMARY were removed from the incubator after 3 days, and 0.1 mL of each sample was TR:TREATMENT_SUMMARY placed in a 96 well plate for OD (600 nm) analysis. Samples were then TR:TREATMENT_SUMMARY centrifuged (3000×g, 4°C, 10 min), and the supernatant was removed and frozen TR:TREATMENT_SUMMARY for further analysis. The pellet was washed in fresh MRS (pH 5.5), divided in TR:TREATMENT_SUMMARY three aliquots, re-pelleted in microcentrifuge tubes, and frozen at -80°C for TR:TREATMENT_SUMMARY subsequent metabolomic analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cell pellets were washed 3 times with cold PBS to remove any cell media left SP:SAMPLEPREP_SUMMARY after collection. The cell pellets were then extracted using cold 100% methanol SP:SAMPLEPREP_SUMMARY and spiked with 40 μL of 10 pinitol (internal standard). A quality control (QC) SP:SAMPLEPREP_SUMMARY sample was prepared by mixing the same amount of each sample into one. The SP:SAMPLEPREP_SUMMARY supernatants were then dried down using a speed-vac and then resuspended in 20 SP:SAMPLEPREP_SUMMARY mg/mL methoxyamine hydrochloride reagent prepared in pure pyridine and incubated SP:SAMPLEPREP_SUMMARY for 2 hr at 37 °C on a platform shaker at 1000 rpm. Next, for derivatization, SP:SAMPLEPREP_SUMMARY the MSTFA +1% TMCS deri-vatization (ThermoFisher) was added to each sample, SP:SAMPLEPREP_SUMMARY incubated for 30 min at 37°C on a platform shaker at 1000 rpm followed by a SP:SAMPLEPREP_SUMMARY centrifugation for 10 min at 16,000 g prior to transferring the mixture to GC SP:SAMPLEPREP_SUMMARY vials for injection into GC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The GC-MS analysis was carried out with an Agilent GC (Model 7890B) and MS CH:CHROMATOGRAPHY_SUMMARY Quadrupole (Model 5977A) (Agilent Technologies). The liquid injection was done CH:CHROMATOGRAPHY_SUMMARY using a PAL System RSI 85 (PAL, Lake Elmo, MN, USA). The injector temperature CH:CHROMATOGRAPHY_SUMMARY was 260°C; the MS transfer line was 230°C. Metabolites were separated on a 5% CH:CHROMATOGRAPHY_SUMMARY phenyl 95% dimethylarylene siloxane HP-5MS 30 m, 0.25 mm, 0.25 μm capillary CH:CHROMATOGRAPHY_SUMMARY column (Agilent Technologies), at constant flow 1.5 ml.min-1 of helium as a CH:CHROMATOGRAPHY_SUMMARY carrier gas. One mi-croliter of derivatized sample was injected into the CH:CHROMATOGRAPHY_SUMMARY injector operating in 1:5 split mode. The temperature of the column was CH:CHROMATOGRAPHY_SUMMARY initially set to 60°C, and increased at a rate of 10°C.min−1 to 325°C. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B CH:COLUMN_NAME Agilent HP5-MS (30m x 0.25mm, 0.25 um) CH:SOLVENT_A N/A for GC CH:SOLVENT_B N/A for GC CH:SOLVENT_C N/A for GC CH:FLOW_GRADIENT N/A for GC CH:FLOW_RATE 1.5 ml/min CH:COLUMN_TEMPERATURE 60 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 5977A MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS The data was analyzed using MS-Dial (version 4.9) for peak detection, MS:MS_COMMENTS deconvolution, alignment, quantification, normalization, and identification. MS:MS_COMMENTS Putative identification of the metabolites was based on the Kovats retention MS:MS_COMMENTS index (RI) and the matching score of the mass spectra with the libraries. Two MS:MS_COMMENTS libraries were used, a local library made from running authentic standards with MS:MS_COMMENTS Kovats RI, and a public spectrum library, the curated Kovats RI with a total of MS:MS_COMMENTS 28,220 compounds (last edited August 21th, 2022, which includes the Fiehn, RIKEN MS:MS_COMMENTS and MoNA databases). The peaks were manually curated reviewed for peak shape, MS:MS_COMMENTS chromatogram alignment integrity and MS/MS match, and the final list of MS:MS_COMMENTS compounds with RI similarities >95% were report-ed. The data was normalized MS:MS_COMMENTS based on the internal standard spiked in the samples during extraction and using MS:MS_COMMENTS LOWESS (locally weighted scatterplot smoothing) for QC-batch normalization. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized intensity MS_METABOLITE_DATA_START Samples 137P 230P 237P 330P 337P 430P 437P 530P 537P 630P 637P 730P 737P 830P 837P 930P 937P 1030P 1037P 1130P Factors Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Treatment:37C Treatment:30C Pyruvic acid 4.9E+05 1.6E+05 3.0E+05 2.3E+05 2.7E+05 3.1E+05 2.1E+05 1.3E+05 2.1E+05 4.4E+05 3.8E+05 2.1E+05 5.9E+05 1.1E+05 3.1E+05 6.9E+04 9.4E+05 1.5E+05 3.4E+05 2.5E+05 LACTATE 9.8E+06 8.4E+06 8.4E+06 2.7E+06 7.8E+06 2.1E+06 7.7E+06 9.5E+06 8.2E+06 8.8E+06 8.7E+06 9.2E+06 1.0E+07 8.9E+06 9.5E+06 8.2E+06 9.1E+06 8.1E+06 1.0E+07 2.5E+06 Glycolic acid 3.5E+05 6.7E+05 2.5E+05 3.7E+05 2.6E+05 4.3E+05 2.1E+05 3.3E+05 2.2E+05 5.4E+05 3.4E+05 5.0E+05 4.2E+05 5.3E+05 2.4E+05 2.8E+05 3.8E+05 4.6E+05 2.5E+05 4.5E+05 VALINE 6.0E+06 8.5E+06 4.8E+06 8.1E+06 5.1E+06 8.4E+06 4.1E+06 7.3E+06 3.4E+06 8.7E+06 6.5E+06 9.0E+06 6.6E+06 8.8E+06 3.5E+06 6.4E+06 7.3E+06 8.1E+06 3.5E+06 8.2E+06 ALANINE 9.9E+06 8.4E+06 8.4E+06 8.6E+06 7.7E+06 8.8E+06 7.0E+06 9.5E+06 8.2E+06 8.8E+06 8.7E+06 9.2E+06 1.0E+07 8.9E+06 9.4E+06 8.3E+06 9.1E+06 8.2E+06 9.9E+06 9.2E+06 LEUCINE 9.5E+06 8.4E+06 8.0E+06 8.6E+06 7.7E+06 8.9E+06 7.2E+06 9.0E+06 6.3E+06 8.8E+06 8.6E+06 9.2E+06 9.8E+06 8.9E+06 6.5E+06 7.7E+06 9.1E+06 8.2E+06 6.9E+06 9.1E+06 beta-Hydroxybutyric acid 4.0E+04 7.8E+04 2.8E+04 4.8E+04 2.8E+04 5.8E+04 2.2E+04 4.3E+04 2.3E+04 6.6E+04 3.8E+04 6.1E+04 4.6E+04 6.9E+04 2.6E+04 3.5E+04 3.8E+04 6.2E+04 2.8E+04 5.3E+04 ISOLEUCINE 5.3E+06 8.3E+06 4.2E+06 6.0E+06 4.5E+06 6.7E+06 3.6E+06 4.8E+06 2.9E+06 8.2E+06 5.8E+06 6.5E+06 5.8E+06 6.6E+06 3.0E+06 3.9E+06 6.8E+06 6.6E+06 3.2E+06 5.7E+06 NORVALINE 6.4E+06 8.9E+06 4.3E+06 5.8E+06 3.7E+06 5.8E+06 3.2E+06 6.3E+06 4.0E+06 7.9E+06 4.6E+06 8.4E+06 8.3E+06 8.3E+06 5.0E+06 4.8E+06 7.3E+06 8.4E+06 5.6E+06 8.1E+06 SERINE 4.0E+06 7.5E+06 3.6E+06 5.0E+06 3.8E+06 5.6E+06 3.2E+06 4.0E+06 2.6E+06 6.5E+06 4.9E+06 5.3E+06 4.6E+06 5.4E+06 2.5E+06 3.8E+06 5.0E+06 5.4E+06 2.5E+06 4.9E+06 2-Aminoethanol 7.5E+05 1.2E+06 5.3E+05 6.2E+05 5.8E+05 7.3E+05 4.3E+05 5.2E+05 4.3E+05 1.0E+06 6.8E+05 7.9E+05 8.6E+05 8.4E+05 4.6E+05 3.7E+05 9.8E+05 8.1E+05 4.9E+05 7.3E+05 Glycerol 3.1E+06 2.5E+06 2.3E+06 2.1E+06 2.2E+06 2.7E+06 2.3E+05 2.3E+06 2.0E+06 2.4E+06 2.7E+06 2.9E+06 3.3E+06 8.4E+05 2.3E+06 2.0E+06 3.0E+06 2.9E+06 2.6E+06 3.0E+06 PHOSPHOENOLPYRUVATE 9.9E+06 5.0E+06 8.4E+06 4.8E+06 7.8E+06 5.6E+06 7.7E+06 9.5E+06 8.2E+06 5.1E+06 8.7E+06 9.2E+06 1.0E+07 8.9E+06 9.5E+06 5.0E+06 9.1E+06 8.2E+06 1.0E+07 9.2E+06 Nicotinic acid 2.1E+05 3.7E+05 1.7E+05 2.1E+05 1.8E+05 2.8E+05 1.4E+05 1.7E+05 1.3E+05 3.0E+05 2.3E+05 2.6E+05 2.4E+05 2.8E+05 1.4E+05 1.4E+05 2.5E+05 2.9E+05 1.3E+05 2.5E+05 THREONINE 3.4E+06 6.6E+06 3.6E+06 5.4E+06 3.7E+06 5.6E+06 3.4E+06 5.1E+06 2.9E+06 6.1E+06 4.5E+06 5.5E+06 4.3E+06 5.7E+06 2.4E+06 4.9E+06 4.0E+06 6.0E+06 2.6E+06 5.6E+06 GLYCINE 9.8E+06 8.4E+06 8.3E+06 8.6E+06 7.8E+06 8.9E+06 7.4E+06 9.5E+06 7.8E+06 8.8E+06 8.7E+06 9.2E+06 1.0E+07 8.9E+06 9.0E+06 8.3E+06 9.1E+06 8.2E+06 9.5E+06 9.2E+06 Succinic acid 9.8E+06 8.4E+06 8.4E+06 8.5E+06 7.8E+06 8.8E+06 7.7E+06 9.4E+06 8.2E+06 8.8E+06 8.7E+06 9.2E+06 1.0E+07 8.8E+06 9.4E+06 8.2E+06 9.1E+06 8.1E+06 9.8E+06 9.1E+06 Glyceric acid 3.1E+05 4.0E+05 2.4E+05 1.9E+05 2.6E+05 2.3E+05 2.0E+05 1.3E+05 1.8E+05 2.6E+05 3.3E+05 1.8E+05 3.5E+05 2.1E+05 2.1E+05 9.4E+04 4.1E+05 1.8E+05 2.1E+05 1.7E+05 URACIL 1.8E+06 3.9E+06 1.4E+06 2.0E+06 1.4E+06 2.5E+06 9.9E+05 1.7E+06 9.9E+05 2.9E+06 1.7E+06 2.3E+06 1.7E+06 2.6E+06 9.9E+05 1.5E+06 1.7E+06 3.0E+06 1.0E+06 2.4E+06 FUMARATE 1.1E+05 9.2E+05 9.3E+04 4.4E+05 9.2E+04 5.4E+05 8.7E+04 3.0E+05 6.3E+04 5.3E+05 1.2E+05 4.5E+05 1.2E+05 4.8E+05 7.7E+04 2.7E+05 1.3E+05 4.4E+05 7.5E+04 3.6E+05 Glutaric acid 2.2E+04 6.3E+04 1.7E+04 2.1E+04 1.8E+04 2.7E+04 1.3E+04 1.4E+04 1.3E+04 3.5E+04 2.1E+04 1.9E+04 2.4E+04 2.6E+04 1.4E+04 1.3E+04 3.0E+04 3.1E+04 1.3E+04 2.4E+04 THYMINE 2.8E+05 1.3E+06 2.0E+05 6.0E+05 2.2E+05 4.3E+05 1.5E+05 5.4E+05 1.4E+05 8.8E+05 2.8E+05 8.5E+05 2.9E+05 9.6E+05 1.4E+05 5.8E+05 3.4E+05 1.2E+06 1.5E+05 8.7E+05 THYMIDINE 1.6E+05 9.7E+05 1.5E+05 3.0E+05 1.7E+05 2.8E+05 1.4E+05 2.3E+05 1.1E+05 5.3E+05 2.5E+05 3.0E+05 1.7E+05 3.6E+05 9.3E+04 3.2E+05 2.0E+05 6.3E+05 1.0E+05 2.9E+05 BETA-ALANINE 3.6E+04 8.2E+04 2.6E+04 4.0E+04 3.0E+04 5.1E+04 2.3E+04 3.4E+04 2.0E+04 6.6E+04 3.7E+04 4.1E+04 4.1E+04 5.6E+04 2.1E+04 2.8E+04 4.7E+04 6.1E+04 2.1E+04 4.8E+04 beta-N-Methyl-amino-L-alanine 1.3E+06 1.6E+06 8.2E+05 9.4E+05 6.4E+05 9.2E+05 4.0E+05 1.8E+06 6.2E+05 1.3E+06 5.2E+05 2.3E+06 1.1E+06 2.4E+06 9.8E+05 1.1E+06 7.4E+05 2.3E+06 7.0E+05 1.6E+06 Homoserine 3.5E+05 1.6E+06 2.3E+05 7.1E+05 2.2E+05 3.3E+05 1.4E+05 1.2E+06 2.0E+05 1.1E+06 1.3E+05 2.9E+06 3.1E+05 1.9E+06 2.2E+05 9.4E+05 1.9E+05 1.5E+06 1.6E+05 1.0E+06 trans-4-hydroxy-L-proline 2.2E+04 7.3E+04 2.2E+04 5.2E+04 2.3E+04 5.0E+04 1.8E+04 4.6E+04 1.4E+04 6.9E+04 2.8E+04 5.2E+04 2.4E+04 6.9E+04 1.5E+04 4.6E+04 2.6E+04 7.3E+04 1.5E+04 5.5E+04 Citramalic acid 4.3E+04 3.8E+05 3.5E+04 1.8E+05 4.0E+04 2.0E+05 3.6E+04 1.0E+05 2.8E+04 1.8E+05 6.0E+04 9.0E+04 5.4E+04 1.2E+05 2.7E+04 6.5E+04 5.5E+04 8.9E+04 2.4E+04 8.2E+04 MALIC ACID 1.2E+06 5.1E+06 1.0E+06 3.4E+06 9.9E+05 4.0E+06 9.0E+05 3.0E+06 7.3E+05 4.5E+06 1.3E+06 3.6E+06 1.3E+06 4.1E+06 8.1E+05 2.1E+06 1.4E+06 3.0E+06 8.4E+05 2.9E+06 Asparagine 1.7E+05 2.7E+05 1.5E+05 9.9E+04 1.5E+05 2.1E+05 1.1E+05 1.4E+05 9.6E+04 2.1E+05 1.5E+05 1.8E+05 2.1E+05 1.5E+05 1.2E+05 1.0E+05 2.8E+05 1.7E+05 9.0E+04 2.3E+05 THREITOL 3.1E+05 8.0E+05 2.6E+05 3.7E+05 2.7E+05 4.2E+05 2.3E+05 3.0E+05 2.1E+05 6.0E+05 3.4E+05 5.1E+05 3.5E+05 5.8E+05 2.1E+05 2.5E+05 2.5E+05 3.2E+06 2.0E+05 4.7E+05 METHIONINE 2.0E+06 2.6E+06 1.4E+06 1.3E+06 1.3E+06 1.6E+06 9.4E+05 1.5E+06 1.1E+06 2.6E+06 1.2E+06 2.2E+06 2.5E+06 1.8E+06 1.3E+06 9.9E+05 3.0E+06 1.9E+06 1.3E+06 1.7E+06 GLUTAMINE 9.9E+06 8.4E+06 8.4E+06 8.6E+06 7.8E+06 8.9E+06 7.7E+06 9.5E+06 8.2E+06 8.8E+06 8.7E+06 9.2E+06 1.0E+07 8.9E+06 9.5E+06 8.3E+06 9.1E+06 8.2E+06 1.0E+07 9.2E+06 ASPARTATE 8.9E+06 9.9E+05 6.1E+06 3.8E+06 4.3E+06 4.2E+06 3.9E+06 5.7E+06 5.2E+06 1.3E+06 4.4E+06 4.1E+06 1.0E+07 5.8E+06 7.0E+06 5.0E+06 9.9E+06 2.9E+06 6.2E+06 4.3E+06 CYTOSINE 4.5E+04 5.9E+05 2.1E+05 3.3E+05 2.2E+05 5.5E+04 3.2E+04 2.0E+05 1.2E+05 7.1E+04 2.8E+05 2.2E+05 5.7E+04 1.9E+05 1.4E+05 1.1E+05 6.6E+04 2.3E+05 1.5E+05 2.1E+05 GABA 8.5E+06 3.8E+06 5.6E+06 6.5E+06 4.8E+06 4.5E+06 4.2E+06 6.4E+06 4.5E+06 4.8E+06 5.7E+06 5.9E+06 8.1E+06 6.9E+06 5.8E+06 6.0E+06 5.9E+06 5.3E+06 6.8E+06 5.1E+06 Threonic acid 9.1E+04 1.7E+05 6.5E+04 8.3E+04 6.8E+04 8.9E+04 5.6E+04 6.8E+04 5.0E+04 1.2E+05 9.3E+04 9.1E+04 1.0E+05 1.0E+05 5.2E+04 5.0E+04 1.1E+05 9.6E+04 5.9E+04 8.4E+04 CYSTEINE 5.3E+04 2.6E+04 3.6E+04 2.7E+04 4.6E+04 4.0E+04 3.6E+04 2.9E+04 3.5E+04 5.8E+04 5.0E+04 3.8E+04 5.9E+04 5.8E+04 3.8E+04 1.7E+04 6.7E+04 4.9E+04 3.3E+04 4.8E+04 PROLINE 4.8E+05 2.0E+06 4.5E+05 1.1E+06 5.2E+05 1.4E+06 5.2E+05 8.2E+05 2.8E+05 1.3E+06 7.4E+05 1.2E+06 5.7E+05 1.2E+06 2.7E+05 8.8E+05 7.9E+05 1.5E+06 2.5E+05 1.0E+06 3-Phenyllactic acid 1.4E+06 2.9E+06 9.9E+05 1.7E+06 9.5E+05 1.7E+06 8.0E+05 1.5E+06 7.0E+05 2.3E+06 1.4E+06 1.9E+06 1.4E+06 2.1E+06 7.3E+05 1.3E+06 1.4E+06 2.1E+06 7.0E+05 1.9E+06 Hypotaurine 2.8E+04 4.3E+04 2.3E+04 2.4E+04 2.2E+04 3.0E+04 1.9E+04 1.8E+04 1.6E+04 3.9E+04 2.9E+04 2.6E+04 3.4E+04 3.0E+04 1.8E+04 1.3E+04 3.7E+04 2.8E+04 1.9E+04 2.5E+04 3-Hydroxy-3-methylglutarate 1.6E+04 1.7E+03 1.2E+04 1.4E+04 1.3E+04 2.1E+04 1.1E+04 1.5E+04 9.9E+03 1.6E+04 1.8E+04 1.4E+04 1.8E+04 2.0E+04 1.2E+04 1.0E+04 1.9E+04 1.5E+04 1.1E+04 1.6E+04 GLUTAMATE 9.9E+06 2.7E+06 8.3E+06 8.6E+06 7.6E+06 8.8E+06 5.7E+06 9.5E+06 7.4E+06 8.8E+06 8.6E+06 9.2E+06 1.0E+07 8.9E+06 9.2E+06 8.3E+06 9.1E+06 8.2E+06 9.6E+06 9.2E+06 PHENYLALANINE 4.6E+06 8.6E+06 3.5E+06 2.8E+06 3.6E+06 4.7E+06 2.8E+06 3.0E+06 2.9E+06 5.2E+06 4.4E+06 4.9E+06 5.2E+06 5.1E+06 3.2E+06 2.1E+06 8.7E+06 5.9E+06 2.9E+06 4.3E+06 N-Acetyl aspartic acid 4.7E+04 9.3E+04 3.3E+04 4.8E+04 3.8E+04 6.4E+04 2.6E+04 4.3E+04 2.5E+04 6.3E+04 4.9E+04 5.0E+04 5.3E+04 7.4E+04 3.0E+04 4.0E+04 5.2E+04 8.8E+04 2.8E+04 5.6E+04 Lyxose 1.2E+05 9.2E+04 1.1E+05 1.1E+05 9.0E+04 1.2E+05 9.4E+04 6.5E+04 6.7E+04 1.3E+05 1.3E+05 1.3E+05 8.7E+04 8.4E+04 7.7E+04 3.4E+04 1.4E+05 1.0E+05 1.1E+05 1.2E+05 Ribose 5.5E+04 1.1E+05 3.9E+04 6.5E+04 4.5E+04 6.8E+04 3.6E+04 4.7E+04 2.9E+04 8.8E+04 6.1E+04 5.9E+04 6.8E+04 7.3E+04 3.5E+04 2.6E+04 6.1E+04 6.3E+04 3.3E+04 5.0E+04 Xylulose+Ribulose 3.3E+06 2.3E+06 2.7E+06 1.5E+06 2.8E+06 2.3E+06 2.4E+06 1.0E+06 2.2E+06 2.4E+06 3.3E+06 1.7E+06 3.8E+06 1.5E+06 2.7E+06 6.3E+05 3.9E+06 1.5E+06 2.9E+06 1.5E+06 1,6-Anhydroglucose 2.7E+04 4.8E+04 2.6E+04 5.0E+04 2.4E+04 4.2E+04 2.2E+04 2.8E+04 1.7E+04 3.7E+04 3.5E+04 2.9E+04 3.0E+04 2.8E+04 2.0E+04 2.1E+04 3.3E+04 2.7E+04 2.1E+04 2.7E+04 Ribitol 1.3E+05 1.9E+05 1.0E+05 9.0E+04 1.1E+05 1.0E+05 7.3E+04 6.2E+04 6.4E+04 1.6E+05 1.4E+05 7.8E+04 1.4E+05 9.1E+04 7.0E+04 3.9E+04 1.8E+05 9.0E+04 6.2E+04 7.8E+04 Glucose-1-Phosphate 1.8E+06 1.8E+06 1.8E+06 1.4E+06 1.8E+06 3.6E+06 1.6E+06 1.1E+06 1.6E+06 1.9E+06 2.2E+06 1.9E+06 2.6E+06 2.3E+06 1.8E+06 9.2E+05 1.8E+06 2.5E+06 1.6E+06 2.3E+06 Arabitol 1.1E+05 1.8E+06 1.8E+06 1.4E+06 1.8E+06 3.6E+06 1.6E+06 1.1E+06 1.6E+06 1.9E+06 2.2E+06 1.9E+06 2.6E+06 2.3E+06 1.8E+06 9.2E+05 1.8E+06 2.5E+06 1.6E+06 2.3E+06 Glycerol-2-phosphate+glycerol 3-phosphate 3.6E+04 7.0E+04 3.0E+04 6.6E+04 2.8E+04 5.7E+04 2.4E+04 4.5E+04 1.6E+04 5.0E+04 3.6E+04 3.9E+04 4.4E+04 4.2E+04 2.3E+04 4.9E+04 4.0E+04 4.3E+04 2.1E+04 4.3E+04 PUTRESCINE 2.8E+06 8.2E+06 2.8E+06 6.4E+06 2.9E+06 6.3E+06 2.3E+06 4.8E+06 2.0E+06 7.5E+06 3.6E+06 6.2E+06 3.4E+06 6.3E+06 2.1E+06 3.5E+06 3.5E+06 6.9E+06 1.7E+06 5.5E+06 ACONITATE 2.8E+05 8.1E+05 2.6E+05 5.5E+05 2.7E+05 5.5E+05 2.1E+05 4.1E+05 1.9E+05 6.4E+05 3.3E+05 5.3E+05 3.3E+05 5.5E+05 2.0E+05 3.1E+05 3.3E+05 6.0E+05 1.7E+05 4.8E+05 O-Phosphoethanolamine 3.2E+04 5.4E+04 2.6E+04 2.5E+04 2.8E+04 3.3E+04 2.1E+04 1.9E+04 1.8E+04 4.5E+04 3.6E+04 2.6E+04 3.8E+04 3.0E+04 2.0E+04 1.3E+04 4.9E+04 2.7E+04 2.0E+04 2.6E+04 Xylonic acid 6.2E+04 1.6E+05 4.9E+04 6.7E+04 5.1E+04 8.0E+04 4.4E+04 5.6E+04 3.5E+04 9.1E+04 7.0E+04 6.4E+04 8.5E+04 8.2E+04 3.9E+04 4.3E+04 8.2E+04 7.9E+04 4.2E+04 6.8E+04 CARBAMOYL ASPARTATE 1.0E+04 2.7E+04 7.3E+03 9.8E+03 7.5E+03 1.5E+04 7.4E+03 7.2E+03 5.7E+03 1.5E+04 1.1E+04 1.1E+04 1.3E+04 1.3E+04 5.4E+03 6.9E+03 1.2E+04 1.5E+04 5.8E+03 1.2E+04 Hypoxanthine 4.7E+05 2.4E+06 2.6E+05 5.8E+05 3.5E+05 7.4E+05 2.3E+05 4.9E+05 2.1E+05 1.2E+06 4.6E+05 6.9E+05 5.3E+05 1.1E+06 2.7E+05 2.3E+05 7.2E+05 8.1E+05 2.4E+05 6.1E+05 SHIKIMIC ACID 3.7E+04 1.6E+05 2.8E+04 1.7E+05 2.8E+04 1.7E+05 2.4E+04 1.2E+05 2.1E+04 1.7E+05 3.9E+04 1.3E+05 4.4E+04 1.6E+05 2.2E+04 8.8E+04 5.0E+04 2.1E+05 2.4E+04 1.6E+05 ORNITHINE 1.9E+06 5.2E+06 1.3E+06 3.4E+06 1.3E+06 3.3E+06 1.1E+06 3.4E+06 9.2E+05 3.9E+06 1.6E+06 4.6E+06 2.5E+06 5.4E+06 1.3E+06 2.4E+06 2.0E+06 6.2E+06 1.2E+06 5.3E+06 CITRATE 8.9E+06 2.8E+06 7.3E+06 1.2E+06 7.4E+06 2.1E+06 6.4E+06 1.5E+06 6.4E+06 2.3E+06 8.3E+06 3.3E+06 9.7E+06 3.6E+06 7.0E+06 1.0E+06 9.0E+06 3.1E+06 8.0E+06 2.0E+06 ARGININE 5.8E+06 8.3E+06 5.5E+06 8.4E+06 5.8E+06 8.5E+06 4.6E+06 7.1E+06 4.1E+06 8.8E+06 7.4E+06 8.5E+06 6.7E+06 8.6E+06 4.9E+06 5.4E+06 7.8E+06 7.9E+06 2.7E+06 8.8E+06 Adenine 3.4E+06 7.4E+06 2.3E+06 2.8E+06 3.1E+06 4.0E+06 2.0E+06 2.0E+06 2.1E+06 5.2E+06 3.5E+06 3.0E+06 3.7E+06 3.6E+06 2.2E+06 1.6E+06 4.5E+06 4.5E+06 2.0E+06 3.5E+06 FRUCTOSE 2.2E+06 6.4E+05 1.3E+06 3.1E+05 1.3E+06 1.0E+06 9.4E+05 1.3E+05 8.1E+05 7.7E+05 2.1E+06 3.5E+05 2.5E+06 2.7E+05 9.8E+05 5.5E+04 3.2E+06 2.2E+05 1.3E+06 3.6E+05 MANNOSE 1.8E+06 8.5E+04 1.4E+06 1.5E+06 1.4E+06 1.8E+06 1.2E+06 1.2E+06 1.1E+06 2.2E+06 1.7E+06 1.8E+06 1.9E+06 1.9E+06 1.2E+06 8.3E+05 2.1E+06 2.0E+06 1.3E+06 1.8E+06 Tyramine 1.8E+06 2.3E+06 1.4E+06 1.5E+06 1.4E+06 1.8E+06 1.2E+06 1.2E+06 1.1E+06 2.2E+06 1.7E+06 1.8E+06 1.9E+06 1.9E+06 1.2E+06 8.2E+05 2.0E+06 2.0E+06 1.3E+06 1.8E+06 GALACTOSE 1.5E+06 2.5E+06 1.0E+06 1.1E+05 1.2E+06 2.0E+06 6.5E+05 6.8E+04 9.6E+05 2.4E+06 1.8E+06 1.3E+05 1.0E+07 1.9E+06 7.9E+05 2.4E+04 9.1E+06 9.2E+04 1.0E+07 8.9E+04 GLUCOSE 2.4E+07 9.0E+06 1.3E+07 1.4E+07 8.5E+06 9.0E+06 8.0E+06 2.7E+07 1.1E+07 1.0E+07 9.9E+06 3.0E+07 1.8E+07 1.7E+07 2.1E+07 5.5E+06 1.1E+07 9.0E+06 5.4E+06 1.2E+07 LYSINE 7.7E+05 6.1E+05 1.8E+05 7.5E+05 1.8E+05 7.7E+05 2.2E+05 9.5E+05 1.9E+05 2.1E+05 1.7E+05 1.3E+06 1.0E+06 1.6E+06 3.3E+05 8.1E+05 6.1E+05 2.1E+06 1.0E+06 1.5E+06 Tyrosine 2.7E+06 3.0E+06 9.3E+05 1.3E+06 1.2E+06 1.7E+06 1.2E+06 1.5E+06 7.0E+05 1.9E+06 1.2E+06 2.7E+06 3.9E+06 3.1E+06 1.0E+06 1.2E+06 3.3E+06 3.8E+06 3.0E+06 2.6E+06 Mannitol 4.9E+06 8.2E+06 3.3E+06 4.9E+06 3.9E+06 6.0E+06 3.2E+06 3.9E+06 2.6E+06 7.3E+06 5.0E+06 5.9E+06 5.8E+06 6.4E+06 3.1E+06 2.7E+06 5.4E+06 5.4E+06 3.3E+06 5.2E+06 IDITOL 2.0E+05 2.6E+05 1.3E+05 1.3E+05 1.4E+05 1.7E+05 1.2E+05 9.2E+04 1.0E+05 2.1E+05 2.0E+05 1.5E+05 2.2E+05 1.6E+05 1.1E+05 5.9E+04 2.0E+05 1.5E+05 1.1E+05 1.4E+05 Pantothenate 2.9E+04 3.8E+05 2.1E+04 2.4E+04 1.3E+05 1.0E+05 9.8E+04 7.2E+04 4.7E+04 2.1E+05 1.3E+05 6.0E+04 2.7E+05 1.0E+05 6.4E+04 2.2E+04 1.6E+05 6.1E+04 1.8E+04 3.7E+04 DEOXYURIDINE-3-PHOSPHATE 9.2E+05 8.6E+06 8.7E+05 9.5E+05 7.0E+06 5.6E+06 5.7E+06 4.2E+06 2.7E+06 8.9E+06 7.4E+06 3.2E+06 1.0E+07 5.5E+06 3.7E+06 1.1E+06 8.7E+06 3.3E+06 8.1E+05 1.9E+06 Gluconic acid 7.1E+04 8.2E+04 8.4E+04 4.2E+04 4.6E+04 5.5E+04 4.8E+04 2.2E+04 4.9E+04 4.6E+04 6.5E+04 2.0E+04 7.5E+04 2.7E+04 5.3E+04 1.3E+04 8.6E+04 2.1E+04 3.7E+04 2.0E+04 N-Acetyl-D-glucosamine 3.4E+06 2.4E+06 2.6E+06 9.4E+05 2.6E+06 1.9E+06 2.2E+06 7.0E+05 1.8E+06 2.5E+06 3.3E+06 1.2E+06 3.7E+06 1.3E+06 2.2E+06 1.4E+05 4.4E+06 6.4E+05 2.5E+06 8.8E+05 Dopamine 3.5E+05 5.9E+05 2.6E+05 3.2E+05 2.7E+05 4.2E+05 2.2E+05 2.1E+05 1.8E+05 5.3E+05 3.8E+05 3.5E+05 4.1E+05 3.9E+05 2.1E+05 1.1E+05 4.8E+05 3.6E+05 2.1E+05 3.3E+05 MYO-INOSITOL 2.1E+06 3.3E+06 1.6E+06 1.7E+06 1.7E+06 2.3E+06 1.5E+06 1.2E+06 1.2E+06 2.7E+06 2.2E+06 1.8E+06 2.6E+06 1.9E+06 1.3E+06 8.2E+05 2.9E+06 1.8E+06 1.4E+06 1.7E+06 Guanine 1.5E+06 1.1E+06 6.8E+05 5.0E+04 4.4E+05 5.7E+04 5.3E+05 9.3E+04 3.4E+05 8.2E+05 1.1E+06 5.3E+05 1.6E+06 1.9E+05 6.1E+05 7.3E+04 2.3E+06 6.0E+04 8.9E+05 9.6E+04 RIBULOSE-5-PHOSPHATE 2.1E+04 4.6E+05 5.8E+04 1.8E+04 6.9E+04 5.2E+04 1.9E+04 1.5E+04 3.4E+04 2.4E+04 8.2E+04 2.7E+04 2.6E+04 2.0E+05 5.1E+04 5.3E+04 2.9E+04 1.2E+04 1.5E+04 3.6E+04 XYLULOSE-5-PHOSPHATE 4.2E+05 4.7E+05 3.4E+05 2.1E+05 4.1E+05 3.5E+05 3.6E+05 1.9E+05 2.1E+05 5.2E+05 5.2E+05 1.5E+05 5.2E+05 2.1E+05 2.9E+05 5.5E+04 5.8E+05 1.6E+05 2.4E+05 1.9E+05 6-METHYLINDOLE 1.2E+05 4.5E+05 1.8E+05 2.6E+05 1.6E+05 3.8E+05 1.1E+05 2.0E+05 7.6E+04 2.9E+05 2.2E+05 1.5E+05 9.1E+04 2.2E+05 1.2E+05 1.7E+05 1.1E+05 2.9E+05 7.9E+04 2.0E+05 MANNOHEPTULOSE 5.4E+04 6.2E+04 2.9E+04 3.1E+04 4.2E+04 5.5E+04 2.6E+04 2.2E+04 2.2E+04 5.5E+04 4.2E+04 3.4E+04 6.5E+04 3.6E+04 2.5E+04 1.1E+04 7.7E+04 3.2E+04 3.3E+04 3.3E+04 Elaidic acid 5.4E+05 4.8E+05 4.8E+05 4.4E+05 4.2E+05 3.5E+05 4.4E+05 3.6E+05 3.2E+05 4.4E+05 5.5E+05 4.7E+05 6.0E+05 3.1E+05 3.7E+05 3.3E+05 7.1E+05 3.5E+05 4.7E+05 3.4E+05 TRYPTOPHAN 6.9E+05 1.3E+07 1.7E+05 5.1E+04 5.9E+06 3.1E+05 6.5E+06 5.5E+04 1.0E+05 3.9E+05 4.4E+05 2.0E+05 2.2E+06 6.1E+02 1.3E+05 3.7E+04 4.8E+06 2.0E+05 8.8E+05 1.6E+05 FRUCTOSE-6-PHOSPHATE 4.1E+05 1.2E+06 3.0E+05 9.3E+05 3.5E+05 7.9E+05 3.0E+05 6.3E+05 1.8E+05 7.8E+05 5.9E+05 4.2E+05 5.1E+05 5.8E+05 2.6E+05 3.7E+05 5.7E+05 4.7E+05 2.7E+05 5.0E+05 2-Deoxyuridine 7.2E+04 5.8E+04 4.6E+04 5.0E+04 5.6E+04 7.0E+04 4.0E+04 2.5E+04 3.4E+04 7.3E+04 7.7E+04 4.5E+04 3.8E+04 4.9E+04 4.2E+04 1.5E+04 7.4E+04 6.7E+04 4.6E+04 6.0E+04 GLUCOSE-6-PHOSPHATE 1.5E+06 2.4E+06 1.0E+06 1.8E+06 1.3E+06 1.8E+06 1.2E+06 1.2E+06 7.1E+05 1.8E+06 2.1E+06 9.9E+05 1.8E+06 1.2E+06 1.0E+06 3.7E+05 1.9E+06 8.7E+05 1.0E+06 9.9E+05 Sorbitol 6-phosphate 8.2E+04 1.7E+05 3.3E+04 1.2E+05 5.4E+04 1.3E+05 4.6E+04 7.8E+04 2.2E+04 7.5E+04 1.2E+05 4.7E+04 9.5E+04 4.4E+04 4.1E+04 2.9E+04 1.0E+05 4.2E+04 5.5E+04 3.2E+04 Uridine 1.9E+04 2.9E+04 1.3E+04 1.9E+04 1.8E+04 2.3E+04 1.6E+04 1.5E+04 9.6E+03 2.3E+04 2.4E+04 1.3E+04 1.9E+04 1.3E+04 1.2E+04 6.1E+03 2.6E+04 1.3E+04 1.5E+04 1.0E+04 N-Acetyl glucosamine 6-phosphate 2.4E+04 1.1E+05 1.6E+04 9.3E+04 2.1E+04 1.2E+05 1.5E+04 5.0E+04 8.1E+03 4.0E+04 6.6E+04 2.5E+04 3.1E+04 3.5E+04 1.3E+04 4.2E+04 2.8E+04 6.4E+04 1.1E+04 5.1E+04 Adenosine 2.3E+04 1.2E+05 2.0E+04 7.3E+04 1.9E+04 1.3E+05 1.6E+04 2.3E+04 8.4E+03 3.8E+04 3.3E+04 2.0E+04 3.8E+04 2.2E+04 1.2E+04 1.5E+04 4.4E+04 2.0E+04 1.2E+04 2.7E+04 MALTOSE 9.4E+06 8.4E+06 7.0E+06 4.5E+04 7.2E+06 8.7E+06 6.5E+06 9.4E+06 5.8E+06 7.7E+06 8.7E+06 8.1E+06 1.0E+07 8.8E+06 7.6E+06 8.2E+06 8.5E+06 8.1E+06 6.8E+04 9.2E+06 Trehalose 9.8E+06 8.4E+06 8.4E+06 8.6E+06 7.8E+06 8.8E+06 7.7E+06 9.5E+06 8.0E+06 8.8E+06 8.7E+06 9.2E+06 1.0E+07 8.9E+06 9.5E+06 8.2E+06 9.0E+06 8.1E+06 9.9E+06 9.2E+06 SUCROSE 9.9E+06 1.1E+06 8.4E+06 8.6E+06 7.8E+06 8.9E+06 7.7E+06 9.5E+06 8.2E+06 8.8E+06 8.7E+06 9.2E+06 1.0E+07 8.9E+06 9.5E+06 8.3E+06 9.1E+06 8.2E+06 8.0E+06 9.2E+06 CELLOBIOSE 4.9E+05 4.9E+05 2.6E+05 2.2E+05 3.1E+05 3.1E+05 2.2E+05 1.7E+05 1.6E+05 3.6E+05 5.4E+05 1.9E+05 7.1E+05 2.2E+05 2.1E+05 1.0E+05 1.0E+06 2.0E+05 2.4E+05 2.1E+05 Lactitol 9.4E+04 1.5E+05 6.4E+04 6.5E+04 7.3E+04 9.5E+04 6.0E+04 4.1E+04 4.2E+04 1.2E+05 1.0E+05 5.8E+04 1.3E+05 6.8E+04 5.7E+04 2.1E+04 1.7E+05 5.2E+04 5.6E+04 5.8E+04 Sucrose-6-phosphate 9.1E+04 1.4E+05 9.6E+04 5.5E+04 8.9E+04 7.2E+04 6.8E+04 2.5E+04 5.4E+04 7.3E+04 1.8E+05 2.2E+04 1.5E+05 2.9E+04 6.2E+04 1.1E+04 1.9E+05 3.1E+04 4.3E+04 3.2E+04 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Reference RI Quant mass Formula INCHIKEY Pyruvic acid 1045 174 C3H4O3 LCTONWCANYUPML-UHFFFAOYSA-N LACTATE 1071 73 C3H6O3 JVTAAEKCZFNVCJ-UHFFFAOYSA-M Glycolic acid 1068 147 C2H4O3 AEMRFAOFKBGASW-UHFFFAOYSA-N VALINE 1095 72 C5H11NO2 KZSNJWFQEVHDMF-BYPYZUCNSA-N ALANINE 1113 116 C3H7NO2 QNAYBMKLOCPYGJ-UHFFFAOYSA-N LEUCINE 1165 86 C6H13NO2 ROHFNLRQFUQHCH-YFKPBYRVSA-N beta-Hydroxybutyric acid 1151 191 C4H8O3 WHBMMWSBFZVSSR-UHFFFAOYNA-N ISOLEUCINE 1186 86 C6H13NO2 AGPKZVBTJJNPAG-WHFBIAKZSA-N NORVALINE 1256 144 C5H11NO2 SNDPXSYFESPGGJ-BYPYZUCNSA-N SERINE 1272 132 C3H7NO3 MTCFGRXMJLQNBG-REOHCLBHSA-N 2-Aminoethanol 1275 174 C2H7NO HZAXFHJVJLSVMW-UHFFFAOYSA-N Glycerol 1281 147 C3H8O3 PEDCQBHIVMGVHV-UHFFFAOYSA-N PHOSPHOENOLPYRUVATE 1293 299 C3H5O6P DTBNBXWJWCWCIK-UHFFFAOYSA-N Nicotinic acid 1297 180 C6H5NO2 PVNIIMVLHYAWGP-UHFFFAOYSA-N THREONINE 1311 73 C4H9NO3 AYFVYJQAPQTCCC-GBXIJSLDSA-N GLYCINE 1324 174 C2H5NO2 DHMQDGOQFOQNFH-UHFFFAOYSA-N Succinic acid 1304 147 C4H6O4 KDYFGRWQOYBRFD-UHFFFAOYSA-N Glyceric acid 1339 147 C3H6O4 RBNPOMFGQQGHHO-UHFFFAOYSA-N URACIL 1354 241 C4H4N2O2 ISAKRJDGNUQOIC-UHFFFAOYSA-N FUMARATE 1359 245 C4H4O4 VZCYOOQTPOCHFL-OWOJBTEDSA-N Glutaric acid 1395 243 C5H8O4 JFCQEDHGNNZCLN-UHFFFAOYSA-N THYMINE 1418 255 C5H6N2O2 RWQNBRDOKXIBIV-UHFFFAOYSA-N THYMIDINE 1418 73 C10H14N2O5 IQFYYKKMVGJFEH-XLPZGREQSA-N BETA-ALANINE 1443 174 C3H7NO2 UCMIRNVEIXFBKS-UHFFFAOYSA-N beta-N-Methyl-amino-L-alanine 1458 116 C4H10N2O2 UJVHVMNGOZXSOZ-UHFFFAOYNA-N Homoserine 1458 218 C4H9NO3 UKAUYVFTDYCKQA-UHFFFAOYSA-N trans-4-hydroxy-L-proline 1468 158 C5H9NO3 PMMYEEVYMWASQN-DMTCNVIQSA-N Citramalic acid 1485 247 C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N MALIC ACID 1513 73 C4H6O5 BJEPYKJPYRNKOW-UHFFFAOYSA-N Asparagine 1502 243 C4H8N2O3 DCXYFEDJOCDNAF-REOHCLBHSA-N THREITOL 1526 217 C4H10O4 UNXHWFMMPAWVPI-QWWZWVQMSA-N METHIONINE 1539 176 C5H11NO2S FFEARJCKVFRZRR-BYPYZUCNSA-N GLUTAMINE 1542 156 C5H10N2O3 ZDXPYRJPNDTMRX-VKHMYHEASA-N ASPARTATE 1544 232 C4H7NO4 CKLJMWTZIZZHCS-REOHCLBHSA-N CYTOSINE 1543 254 C4H5N3O OPTASPLRGRRNAP-UHFFFAOYSA-N GABA 1549 174 C4H9NO2 BTCSSZJGUNDROE-UHFFFAOYSA-N Threonic acid 1575 292 C4H8O5 JPIJQSOTBSSVTP-UHFFFAOYSA-N CYSTEINE 1577 115 C3H7NO2S XUJNEKJLAYXESH-REOHCLBHSA-N PROLINE 1595 142 C5H9NO2 ONIBWKKTOPOVIA-BYPYZUCNSA-N 3-Phenyllactic acid 1597 193 C9H10O3 VOXXWSYKYCBWHO-UHFFFAOYSA-N Hypotaurine 1598 188 C2H7NO2S VVIUBCNYACGLLV-UHFFFAOYNA-N 3-Hydroxy-3-methylglutarate 1613 247 C6H10O5 NPOAOTPXWNWTSH-UHFFFAOYSA-N GLUTAMATE 1642 246 C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N PHENYLALANINE 1646 218 C9H11NO2 COLNVLDHVKWLRT-QMMMGPOBSA-N N-Acetyl aspartic acid 1664 158 C6H9NO5 OTCCIMWXFLJLIA-BYPYZUCNSA-N Lyxose 1683 103 C5H10O5 PYMYPHUHKUWMLA-UOWFLXDJSA-N Ribose 1698 217 C5H10O5 PYMYPHUHKUWMLA-LMVFSUKVSA-N Xylulose+Ribulose 1699 73 C5H10O5 ZAQJHHRNXZUBTE-WUJLRWPWSA-N & ZAQJHHRNXZUBTE-NQXXGFSBSA-N 1,6-Anhydroglucose 1725 204 C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N Ribitol 1755 86 C5H12O5 HEBKCHPVOIAQTA-UHFFFAOYNA-N Glucose-1-Phosphate 1733 217 C6H13O9P HXXFSFRBOHSIMQ-GASJEMHNSA-N Arabitol 1745 217 C5H12O5 HEBKCHPVOIAQTA-QWWZWVQMSA-N Glycerol-2-phosphate+glycerol 3-phosphate 1743 299 C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N PUTRESCINE 1758 174 C4H12N2 KIDHWZJUCRJVML-UHFFFAOYSA-N ACONITATE 1771 147 C6H6O6 GTZCVFVGUGFEME-HNQUOIGGSA-N O-Phosphoethanolamine 1803 299 C2H8NO4P SUHOOTKUPISOBE-UHFFFAOYSA-N Xylonic acid 1792 292 C5H10O6 QXKAIJAYHKCRRA-NUNKFHFFSA-N CARBAMOYL ASPARTATE 1819 257 C5H8N2O5 HLKXYZVTANABHZ-REOHCLBHSA-N Hypoxanthine 1820 265 C5H4N4O FDGQSTZJBFJUBT-UHFFFAOYSA-N SHIKIMIC ACID 1834 204 C7H10O5 JXOHGGNKMLTUBP-HSUXUTPPSA-N ORNITHINE 1844 142 C5H12N2O2 AHLPHDHHMVZTML-BYPYZUCNSA-N CITRATE 1853 273 C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N ARGININE 1872 174 C6H14N4O2 ODKSFYDXXFIFQN-BYPYZUCNSA-N Adenine 1875 264 C5H4N5 MOSFIJXAXDLOML-UHFFFAOYSA-N FRUCTOSE 1915 217 C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N MANNOSE 1929 174 C6H12O6 WQZGKKKJIJFFOK-QTVWNMPRSA-N Tyramine 1934 174 C8H11NO DZGWFCGJZKJUFP-UHFFFAOYSA-N GALACTOSE 1935 319 C6H12O6 WQZGKKKJIJFFOK-SVZMEOIVSA-N GLUCOSE 1941 319 C6H12O6 WQZGKKKJIJFFOK-GASJEMHNSA-N LYSINE 1947 174 C6H14N2O2 KDXKERNSBIXSRK-YFKPBYRVSA-N Tyrosine 1957 218 C9H11NO3 OUYCCCASQSFEME-UHFFFAOYSA-N Mannitol 1969 319 C6H14O6 FBPFZTCFMRRESA-KVTDHHQDSA-N IDITOL 1982 319 C6H14O6 FBPFZTCFMRRESA-ZXXMMSQZSA-N Pantothenate 2013 291 C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N DEOXYURIDINE-3-PHOSPHATE 2021 204 C9H15N2O14P3 AHCYMLUZIRLXAA-SHYZEUOFSA-N Gluconic acid 2044 333 C6H12O7 RGHNJXZEOKUKBD-SQOUGZDYSA-N N-Acetyl-D-glucosamine 2065 73 C8H15NO6 OVRNDRQMDRJTHS-RTRLPJTCSA-N Dopamine 2074 174 C8H11NO2 VYFYYTLLBUKUHU-UHFFFAOYSA-N MYO-INOSITOL 2128 305 C6H12O6 CDAISMWEOUEBRE-UHFFFAOYSA-N Guanine 2145 352 C5H5N5O UYTPUPDQBNUYGX-UHFFFAOYSA-N RIBULOSE-5-PHOSPHATE 2153 357 C5H11O8P FNZLKVNUWIIPSJ-UHNVWZDZSA-N XYLULOSE-5-PHOSPHATE 2172 357 C5H11O8P FNZLKVNUWIIPSJ-RFZPGFLSSA-N 6-METHYLINDOLE 2167 130 C9H8N MOSFIJXAXDLOML-UHFFFAOYSA-N MANNOHEPTULOSE 2163 319 C7H14O7 HSNZZMHEPUFJNZ-QMTIVRBISA-N Elaidic acid 2227 117 C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-N TRYPTOPHAN 2251 202 C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-N FRUCTOSE-6-PHOSPHATE 2371 315 C6H13O9P GSXOAOHZAIYLCY-HSUXUTPPSA-N 2-Deoxyuridine 2375 103 C9H12N2O5 MXHRCPNRJAMMIM-SHYZEUOFSA-N GLUCOSE-6-PHOSPHATE 2384 387 C6H13O9P NBSCHQHZLSJFNQ-GASJEMHNSA-N Sorbitol 6-phosphate 2422 387 C6H15O9P GACTWZZMVMUKNG-SLPGGIOYSA-N Uridine 2479 217 C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N N-Acetyl glucosamine 6-phosphate 2540 357 C8H16NO9P BRGMHAYQAZFZDJ-RTRLPJTCSA-N Adenosine 2630 230 C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N MALTOSE 2706 73 C12H22O11 GUBGYTABKSRVRQ-QUYVBRFLSA-N Trehalose 2714 191 C12H22O11 HDTRYLNUVZCQOY-LIZSDCNHSA-N SUCROSE 2699 361 C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N CELLOBIOSE 2779 204 C12H22O11 GUBGYTABKSRVRQ-QRZGKKJRSA-N Lactitol 2849 204 C12H24O11 VQHSOMBJVWLPSR-JVCRWLNRSA-N Sucrose-6-phosphate 2982 315 C12H23O14P WQQSIXKPRAUZJL-UGDNZRGBSA-N METABOLITES_END #END