#METABOLOMICS WORKBENCH mkuboniwa_20161023_202942 DATATRACK_ID:766 VERSION 1 CREATED_ON November 16, 2016, 9:54 am #PROJECT PR:PROJECT_TITLE Human salivary metabolomics studies PR:PROJECT_SUMMARY Metabolic profiling studies on saliva samples from human subjects with varying PR:PROJECT_SUMMARY levels of periodontal inflammation severity PR:INSTITUTE Osaka University PR:DEPARTMENT Preventive Dentistry PR:LAST_NAME Kuboniwa PR:FIRST_NAME Masae PR:ADDRESS 1-8 Yamadaoka, Suita, Osaka, 565-0871, Japan PR:EMAIL kuboniwa@dent.osaka-u.ac.jp PR:PHONE +81-6-6879-2922 #STUDY ST:STUDY_TITLE Distinct signatures of dental plaque metabolic byproducts dictated by ST:STUDY_TITLE periodontal inflammatory status ST:STUDY_SUMMARY Onset of chronic periodontitis is associated with an aberrant polymicrobial ST:STUDY_SUMMARY community, termed dysbiosis. Findings of a recent model of its etiology ST:STUDY_SUMMARY suggested that dysbiosis holds a conserved metabolic signature as an emergent ST:STUDY_SUMMARY property. The purpose of this study was to identify robust biomarkers for ST:STUDY_SUMMARY periodontal inflammation severity. Furthermore, we investigated ST:STUDY_SUMMARY disease-associated metabolic signatures of periodontal microbiota using a ST:STUDY_SUMMARY salivary metabolomics approach. Collection of whole saliva samples was performed ST:STUDY_SUMMARY before and after removal of supragingival plaque (debridement). Periodontal ST:STUDY_SUMMARY inflamed surface area (PISA) was employed as an indicator of periodontal ST:STUDY_SUMMARY inflammatory status. Based on multivariate analyses using pre-debridement ST:STUDY_SUMMARY salivary metabolomics data, we found that the metabolites associated with higher ST:STUDY_SUMMARY PISA included cadaverine and hydrocinnamate, while uric acid and ethanolamine ST:STUDY_SUMMARY were associated with lower PISA. Next, we focused on dental plaque metabolic ST:STUDY_SUMMARY byproducts by selecting significantly decreased salivary metabolites following ST:STUDY_SUMMARY debridement. Metabolite set enrichment analysis revealed that polyamine ST:STUDY_SUMMARY metabolism, arginine and proline metabolism, butyric acid metabolism, and lysine ST:STUDY_SUMMARY degradation were distinctive metabolic signatures of dental plaque in the high ST:STUDY_SUMMARY PISA group, which may have relevance to the metabolic signatures of ST:STUDY_SUMMARY disease-associated communities. Collectively, our findings identified potential ST:STUDY_SUMMARY biomarkers of periodontal inflammatory status, while they also provide insight ST:STUDY_SUMMARY into metabolic signatures of dysbiotic communities. ST:INSTITUTE Osaka University Graduate School of Dentistry ST:DEPARTMENT Preventive Dentistry ST:LAST_NAME Kuboniwa ST:FIRST_NAME Masae ST:ADDRESS 1-8 Yamadaoka, Suita, Osaka, 565-0871, Japan ST:EMAIL kuboniwa@dent.osaka-u.ac.jp ST:PHONE +81-6-6879-2922 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - Sa_pre_1 debridement:No PISA (mm2)=1422.680638 SUBJECT_SAMPLE_FACTORS - Sa_pre_2 debridement:No PISA (mm2)=299.0108552 SUBJECT_SAMPLE_FACTORS - Sa_pre_3 debridement:No PISA (mm2)=268.0588579 SUBJECT_SAMPLE_FACTORS - Sa_pre_4 debridement:No PISA (mm2)=263.7524451 SUBJECT_SAMPLE_FACTORS - Sa_pre_5 debridement:No PISA (mm2)=338.3206592 SUBJECT_SAMPLE_FACTORS - Sa_pre_6 debridement:No PISA (mm2)=210.8385381 SUBJECT_SAMPLE_FACTORS - Sa_pre_7 debridement:No PISA (mm2)=241.0880055 SUBJECT_SAMPLE_FACTORS - Sa_pre_8 debridement:No PISA (mm2)=274.9672047 SUBJECT_SAMPLE_FACTORS - Sa_pre_9 debridement:No PISA (mm2)=1306.482079 SUBJECT_SAMPLE_FACTORS - Sa_pre_10 debridement:No PISA (mm2)=647.6230173 SUBJECT_SAMPLE_FACTORS - Sa_pre_11 debridement:No PISA (mm2)=106.9751785 SUBJECT_SAMPLE_FACTORS - Sa_pre_12 debridement:No PISA (mm2)=169.6461333 SUBJECT_SAMPLE_FACTORS - Sa_pre_13 debridement:No PISA (mm2)=207.125122 SUBJECT_SAMPLE_FACTORS - Sa_pre_14 debridement:No PISA (mm2)=197.3894838 SUBJECT_SAMPLE_FACTORS - Sa_pre_15 debridement:No PISA (mm2)=151.5314612 SUBJECT_SAMPLE_FACTORS - Sa_pre_16 debridement:No PISA (mm2)=392.5178292 SUBJECT_SAMPLE_FACTORS - Sa_pre_17 debridement:No PISA (mm2)=592.3018424 SUBJECT_SAMPLE_FACTORS - Sa_pre_18 debridement:No PISA (mm2)=45.43090876 SUBJECT_SAMPLE_FACTORS - Sa_pre_19 debridement:No PISA (mm2)=375.6531412 SUBJECT_SAMPLE_FACTORS - Sa_pre_20 debridement:No PISA (mm2)=286.6805052 SUBJECT_SAMPLE_FACTORS - Sa_pre_21 debridement:No PISA (mm2)=490.224148 SUBJECT_SAMPLE_FACTORS - Sa_pre_22 debridement:No PISA (mm2)=384.3830533 SUBJECT_SAMPLE_FACTORS - Sa_pre_23 debridement:No PISA (mm2)=815.2010697 SUBJECT_SAMPLE_FACTORS - Sa_pre_24 debridement:No PISA (mm2)=386.4772095 SUBJECT_SAMPLE_FACTORS - Sa_pre_25 debridement:No PISA (mm2)=494.9750657 SUBJECT_SAMPLE_FACTORS - Sa_pre_26 debridement:No PISA (mm2)=129.4646618 SUBJECT_SAMPLE_FACTORS - Sa_pre_27 debridement:No PISA (mm2)=490.8218283 SUBJECT_SAMPLE_FACTORS - Sa_pre_28 debridement:No PISA (mm2)=167.4736034 SUBJECT_SAMPLE_FACTORS - Sa_pre_29 debridement:No PISA (mm2)=891.697172 SUBJECT_SAMPLE_FACTORS - Sa_pre_30 debridement:No PISA (mm2)=1396.840592 SUBJECT_SAMPLE_FACTORS - Sa_pre_31 debridement:No PISA (mm2)=613.6459072 SUBJECT_SAMPLE_FACTORS - Sa_pre_32 debridement:No PISA (mm2)=1701.088926 SUBJECT_SAMPLE_FACTORS - Sa_pre_33 debridement:No PISA (mm2)=264.9440031 SUBJECT_SAMPLE_FACTORS - Sa_pre_34 debridement:No PISA (mm2)=1058.85014 SUBJECT_SAMPLE_FACTORS - Sa_pre_35 debridement:No PISA (mm2)=59.7617169 SUBJECT_SAMPLE_FACTORS - Sa_pre_36 debridement:No PISA (mm2)=1185.727135 SUBJECT_SAMPLE_FACTORS - Sa_pre_37 debridement:No PISA (mm2)=133.7213083 SUBJECT_SAMPLE_FACTORS - Sa_pre_38 debridement:No PISA (mm2)=973.0403728 SUBJECT_SAMPLE_FACTORS - Sa_pre_39 debridement:No PISA (mm2)=551.9764329 SUBJECT_SAMPLE_FACTORS - Sa_pre_40 debridement:No PISA (mm2)=201.1387498 SUBJECT_SAMPLE_FACTORS - Sa_pre_41 debridement:No PISA (mm2)=163.4010768 SUBJECT_SAMPLE_FACTORS - Sa_pre_42 debridement:No PISA (mm2)=435.8422209 SUBJECT_SAMPLE_FACTORS - Sa_pre_43 debridement:No PISA (mm2)=147.0754035 SUBJECT_SAMPLE_FACTORS - Sa_pre_44 debridement:No PISA (mm2)=464.1631135 SUBJECT_SAMPLE_FACTORS - Sa_pre_45 debridement:No PISA (mm2)=218.452941 SUBJECT_SAMPLE_FACTORS - Sa_pre_46 debridement:No PISA (mm2)=142.6721358 SUBJECT_SAMPLE_FACTORS - Sa_pre_47 debridement:No PISA (mm2)=305.9627804 SUBJECT_SAMPLE_FACTORS - Sa_pre_48 debridement:No PISA (mm2)=406.4223383 SUBJECT_SAMPLE_FACTORS - Sa_pre_49 debridement:No PISA (mm2)=887.3338811 SUBJECT_SAMPLE_FACTORS - Sa_pre_50 debridement:No PISA (mm2)=851.3172285 SUBJECT_SAMPLE_FACTORS - Sa_pro_1 debridement:Yes PISA (mm2)=1422.680638 SUBJECT_SAMPLE_FACTORS - Sa_pro_2 debridement:Yes PISA (mm2)=299.0108552 SUBJECT_SAMPLE_FACTORS - Sa_pro_3 debridement:Yes PISA (mm2)=268.0588579 SUBJECT_SAMPLE_FACTORS - Sa_pro_4 debridement:Yes PISA (mm2)=263.7524451 SUBJECT_SAMPLE_FACTORS - Sa_pro_5 debridement:Yes PISA (mm2)=338.3206592 SUBJECT_SAMPLE_FACTORS - Sa_pro_6 debridement:Yes PISA (mm2)=210.8385381 SUBJECT_SAMPLE_FACTORS - Sa_pro_7 debridement:Yes PISA (mm2)=241.0880055 SUBJECT_SAMPLE_FACTORS - Sa_pro_8 debridement:Yes PISA (mm2)=274.9672047 SUBJECT_SAMPLE_FACTORS - Sa_pro_9 debridement:Yes PISA (mm2)=1306.482079 SUBJECT_SAMPLE_FACTORS - Sa_pro_10 debridement:Yes PISA (mm2)=647.6230173 SUBJECT_SAMPLE_FACTORS - Sa_pro_11 debridement:Yes PISA (mm2)=106.9751785 SUBJECT_SAMPLE_FACTORS - Sa_pro_12 debridement:Yes PISA (mm2)=169.6461333 SUBJECT_SAMPLE_FACTORS - Sa_pro_13 debridement:Yes PISA (mm2)=207.125122 SUBJECT_SAMPLE_FACTORS - Sa_pro_14 debridement:Yes PISA (mm2)=197.3894838 SUBJECT_SAMPLE_FACTORS - Sa_pro_15 debridement:Yes PISA (mm2)=151.5314612 SUBJECT_SAMPLE_FACTORS - Sa_pro_16 debridement:Yes PISA (mm2)=392.5178292 SUBJECT_SAMPLE_FACTORS - Sa_pro_17 debridement:Yes PISA (mm2)=592.3018424 SUBJECT_SAMPLE_FACTORS - Sa_pro_18 debridement:Yes PISA (mm2)=45.43090876 SUBJECT_SAMPLE_FACTORS - Sa_pro_19 debridement:Yes PISA (mm2)=375.6531412 SUBJECT_SAMPLE_FACTORS - Sa_pro_20 debridement:Yes PISA (mm2)=286.6805052 SUBJECT_SAMPLE_FACTORS - Sa_pro_21 debridement:Yes PISA (mm2)=490.224148 SUBJECT_SAMPLE_FACTORS - Sa_pro_22 debridement:Yes PISA (mm2)=384.3830533 SUBJECT_SAMPLE_FACTORS - Sa_pro_23 debridement:Yes PISA (mm2)=815.2010697 SUBJECT_SAMPLE_FACTORS - Sa_pro_24 debridement:Yes PISA (mm2)=386.4772095 SUBJECT_SAMPLE_FACTORS - Sa_pro_25 debridement:Yes PISA (mm2)=494.9750657 SUBJECT_SAMPLE_FACTORS - Sa_pro_26 debridement:Yes PISA (mm2)=129.4646618 SUBJECT_SAMPLE_FACTORS - Sa_pro_27 debridement:Yes PISA (mm2)=490.8218283 SUBJECT_SAMPLE_FACTORS - Sa_pro_28 debridement:Yes PISA (mm2)=167.4736034 SUBJECT_SAMPLE_FACTORS - Sa_pro_29 debridement:Yes PISA (mm2)=891.697172 SUBJECT_SAMPLE_FACTORS - Sa_pro_30 debridement:Yes PISA (mm2)=1396.840592 SUBJECT_SAMPLE_FACTORS - Sa_pro_31 debridement:Yes PISA (mm2)=613.6459072 SUBJECT_SAMPLE_FACTORS - Sa_pro_32 debridement:Yes PISA (mm2)=1701.088926 SUBJECT_SAMPLE_FACTORS - Sa_pro_33 debridement:Yes PISA (mm2)=264.9440031 SUBJECT_SAMPLE_FACTORS - Sa_pro_34 debridement:Yes PISA (mm2)=1058.85014 SUBJECT_SAMPLE_FACTORS - Sa_pro_35 debridement:Yes PISA (mm2)=59.7617169 SUBJECT_SAMPLE_FACTORS - Sa_pro_36 debridement:Yes PISA (mm2)=1185.727135 SUBJECT_SAMPLE_FACTORS - Sa_pro_37 debridement:Yes PISA (mm2)=133.7213083 SUBJECT_SAMPLE_FACTORS - Sa_pro_38 debridement:Yes PISA (mm2)=973.0403728 SUBJECT_SAMPLE_FACTORS - Sa_pro_39 debridement:Yes PISA (mm2)=551.9764329 SUBJECT_SAMPLE_FACTORS - Sa_pro_40 debridement:Yes PISA (mm2)=201.1387498 SUBJECT_SAMPLE_FACTORS - Sa_pro_41 debridement:Yes PISA (mm2)=163.4010768 SUBJECT_SAMPLE_FACTORS - Sa_pro_42 debridement:Yes PISA (mm2)=435.8422209 SUBJECT_SAMPLE_FACTORS - Sa_pro_43 debridement:Yes PISA (mm2)=147.0754035 SUBJECT_SAMPLE_FACTORS - Sa_pro_44 debridement:Yes PISA (mm2)=464.1631135 SUBJECT_SAMPLE_FACTORS - Sa_pro_45 debridement:Yes PISA (mm2)=218.452941 SUBJECT_SAMPLE_FACTORS - Sa_pro_46 debridement:Yes PISA (mm2)=142.6721358 SUBJECT_SAMPLE_FACTORS - Sa_pro_47 debridement:Yes PISA (mm2)=305.9627804 SUBJECT_SAMPLE_FACTORS - Sa_pro_48 debridement:Yes PISA (mm2)=406.4223383 SUBJECT_SAMPLE_FACTORS - Sa_pro_49 debridement:Yes PISA (mm2)=887.3338811 SUBJECT_SAMPLE_FACTORS - Sa_pro_50 debridement:Yes PISA (mm2)=851.3172285 #COLLECTION CO:COLLECTION_SUMMARY The subjects were asked to refrain from brushing and using mouthwash for at CO:COLLECTION_SUMMARY least 1 hour prior to sample collection and periodontal examinations. We CO:COLLECTION_SUMMARY collected a minimum of 3 mL of unstimulated whole saliva between 1:00 and 3:00 CO:COLLECTION_SUMMARY p.m. Thereafter, saliva was sampled again at 15 minutes following removal of CO:COLLECTION_SUMMARY supragingival plaque and calculus with an ultrasonic scaler (debridement). CO:COLLECTION_SUMMARY Finally, 1 ml of each sample was immediately frozen with liquid nitrogen and CO:COLLECTION_SUMMARY stored at -80°C until analysis. CO:SAMPLE_TYPE Saliva #TREATMENT TR:TREATMENT_SUMMARY Debridement was performed with an ultrasonic scaler, as described in TR:TREATMENT_SUMMARY “Collection Summary”. To maintain the subgingival microbiota and avoid TR:TREATMENT_SUMMARY bleeding, we avoided insertion of the scalar tip into the gingival sulcus. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen saliva samples were freeze-dried overnight using a freeze-dryer (VD-800F; SP:SAMPLEPREP_SUMMARY TAITEC, Saitama, Japan), and metabolites were extracted with 1 ml of SP:SAMPLEPREP_SUMMARY MeOH/H2O/CHCl3 (5/2/2, v/v/v). As an internal standard, 60 µl of ribitol (0.2 SP:SAMPLEPREP_SUMMARY mg/ml) was added to the mixture. The sample was centrifuged at 16,000 g for 3 SP:SAMPLEPREP_SUMMARY min at 4 °C, and the supernatant (900 µl) was transferred to another microtube SP:SAMPLEPREP_SUMMARY and mixed with 400µl of water. After centrifugation at 16,000 g for 3 min at 4 SP:SAMPLEPREP_SUMMARY °C, 800µl of the supernatant was transferred to another microtube whose cap SP:SAMPLEPREP_SUMMARY was pierced. The extract was evaporated using a vacuum centrifuge dryer for 2 h SP:SAMPLEPREP_SUMMARY in order to remove methanol, then freeze-dried overnight. For derivatization, SP:SAMPLEPREP_SUMMARY 100 µl of methoxyamine hydrochloride (20 mg/ml in pyrimidine) and 50 µl of SP:SAMPLEPREP_SUMMARY N-methyl-N-(trimethylsilyl)trifluoroacetamide were employed. The sample was then SP:SAMPLEPREP_SUMMARY used for GCMS analysis, and a 1 µL of sample was injected in split mode (25/1, SP:SAMPLEPREP_SUMMARY v/v). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The device used was GCMS-QP2010 ultra (Shimadzu Inc., Kyoto, Japan) equipped CH:CHROMATOGRAPHY_SUMMARY with a 30 m × 0.25 mm i.d. fused silica capillary column coated with 0.25 µm CH:CHROMATOGRAPHY_SUMMARY CP-SIL 8 CB low bleed (Varian Inc., Palo Alto, CA) and AOC-20i (Shimadzu) as an CH:CHROMATOGRAPHY_SUMMARY autosampler. The injection temperature was 230 °C. The helium gas flow rate CH:CHROMATOGRAPHY_SUMMARY through the column was 1.12 ml/min. The column temperature was held at 80 °C CH:CHROMATOGRAPHY_SUMMARY for 2 min and then raised by 15 °C /min to 330 °C and held for 6 min. The CH:CHROMATOGRAPHY_SUMMARY transfer line and the ion source temperatures were 250 °C and 200 °C, CH:CHROMATOGRAPHY_SUMMARY respectively. Ions were generated by a 70 kV electron impact (EI), and 20 CH:CHROMATOGRAPHY_SUMMARY scans/sec were recorded over the mass range 85-500. A standard alkane mixture CH:CHROMATOGRAPHY_SUMMARY (C8-C40) was injected at the beginning of the analysis for subsequent CH:CHROMATOGRAPHY_SUMMARY identification of metabolites. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Shimadzu GCMS-QP2010 ultra CH:COLUMN_NAME a 30 m × 0.25 mm i.d. fused silica capillary column coated with 0.25 µm CP-SIL 8 CB low bleed (Varian Inc., Palo Alto, CA) CH:COLUMN_NAME 8 CB low bleed (Varian Inc., Palo Alto, CA) CH:FLOW_RATE The helium gas flow rate through the column was 1.12 ml/min. CH:COLUMN_TEMPERATURE The column temperature was held at 80 °C for 2 min and then raised by 15 °C CH:COLUMN_TEMPERATURE /min to 330 °C and held for 6 min. CH:SAMPLE_INJECTION 1 µL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Shimadzu QP2010 Ultra MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples Sa_pre_1 Sa_pre_2 Sa_pre_3 Sa_pre_4 Sa_pre_5 Sa_pre_6 Sa_pre_7 Sa_pre_8 Sa_pre_9 Sa_pre_10 Sa_pre_11 Sa_pre_12 Sa_pre_13 Sa_pre_14 Sa_pre_15 Sa_pre_16 Sa_pre_17 Sa_pre_18 Sa_pre_19 Sa_pre_20 Sa_pre_21 Sa_pre_22 Sa_pre_23 Sa_pre_24 Sa_pre_25 Sa_pre_26 Sa_pre_27 Sa_pre_28 Sa_pre_29 Sa_pre_30 Sa_pre_31 Sa_pre_32 Sa_pre_33 Sa_pre_34 Sa_pre_35 Sa_pre_36 Sa_pre_37 Sa_pre_38 Sa_pre_39 Sa_pre_40 Sa_pre_41 Sa_pre_42 Sa_pre_43 Sa_pre_44 Sa_pre_45 Sa_pre_46 Sa_pre_47 Sa_pre_48 Sa_pre_49 Sa_pre_50 Sa_pro_1 Sa_pro_2 Sa_pro_3 Sa_pro_4 Sa_pro_5 Sa_pro_6 Sa_pro_7 Sa_pro_8 Sa_pro_9 Sa_pro_10 Sa_pro_11 Sa_pro_12 Sa_pro_13 Sa_pro_14 Sa_pro_15 Sa_pro_16 Sa_pro_17 Sa_pro_18 Sa_pro_19 Sa_pro_20 Sa_pro_21 Sa_pro_22 Sa_pro_23 Sa_pro_24 Sa_pro_25 Sa_pro_26 Sa_pro_27 Sa_pro_28 Sa_pro_29 Sa_pro_30 Sa_pro_31 Sa_pro_32 Sa_pro_33 Sa_pro_34 Sa_pro_35 Sa_pro_36 Sa_pro_37 Sa_pro_38 Sa_pro_39 Sa_pro_40 Sa_pro_41 Sa_pro_42 Sa_pro_43 Sa_pro_44 Sa_pro_45 Sa_pro_46 Sa_pro_47 Sa_pro_48 Sa_pro_49 Sa_pro_50 Factors debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:No debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes debridement:Yes Propylene glycol 3.061833339 0.405511375 4.823704822 0.173700607 2.164914293 2.673573591 0.721659857 2.233499933 4.359171029 2.118652532 1.092452361 6.061438645 0.619938262 0.702578906 1.40063245 0.342212061 1.229496095 1.77584821 4.91822 0.55519 0.47683676 1.804070467 2.966415001 2.129719659 2.331245242 1.827467635 4.001870928 2.364979261 1.067566202 8.550128353 1.809573526 3.324792158 3.285269342 6.95004261 2.992790857 1.573651129 1.438347325 1.641576134 3.432606855 0.464933012 1.864829343 1.847636924 2.301729958 6.842768768 3.546837353 3.139390025 2.961950614 2.283371295 2.717586346 2.518329967 3.653953491 1.635370611 2.7314777 0.308956265 2.847406333 2.689004091 1.071173277 1.904771146 4.840634891 0.449395006 1.629453551 1.250242071 5.106703897 9.883514583 1.28882768 0.622995851 1.394749022 1.34717705 4.786863795 1.121698807 1.243385326 1.551710171 2.261063151 1.774982664 1.184070309 1.840662289 2.110806956 1.98465795 1.836931507 6.516207487 2.176907682 3.681271344 2.33813656 6.684016717 3.282810367 2.58831293 1.248217197 2.198648046 4.746888858 0.672573344 1.285974127 1.317487813 1.76428702 3.173203589 5.400414232 4.876195117 1.810522322 1.26015315 1.789269724 2.199982388 Oxalacetic acid 10.64618937 5.977405231 8.238052274 7.046519491 3.278445789 29.63042767 23.67537696 5.108183111 9.442700274 6.009384092 17.03163454 6.585390567 9.002991421 7.607763627 13.38586061 1.354612224 11.38113794 7.005531879 11.28298 3.93744 41.40818585 7.340881345 8.35517863 13.95450232 25.22666598 24.91342636 16.83479928 9.071531043 10.61242207 12.6345211 8.692840532 31.08716984 12.51262606 9.219884076 17.0035132 28.44909141 6.464508216 15.0961457 29.1780927 11.8210768 16.31543818 10.67351554 16.63233226 16.65726431 7.278746758 6.668396834 12.54674155 7.339919349 0.281823101 14.77524061 19.47161994 15.76271996 9.958276013 13.34304026 18.99670552 11.76692686 10.84965721 7.92731155 14.04397028 7.074076595 14.5407882 4.465859788 17.96820032 18.73524718 16.687541 16.76954248 21.23035603 7.375115669 7.364227565 10.5410656 19.45694183 20.57253193 13.39241732 18.19359121 23.17159059 22.67072087 23.59321564 9.548027537 14.66309021 16.19810854 9.435935803 19.05537963 7.561404683 11.745436 10.96791432 19.1610599 6.435598779 20.51816845 14.78286434 8.735647088 18.64017718 7.967564261 10.74654465 31.67101902 10.01103454 2.963146652 12.02762725 16.41324081 4.596351764 8.408182627 Alanine_2TMS 24.40491561 33.2601435 24.55348507 49.01822805 22.88539263 77.72202918 63.04176517 7.743659075 37.63446161 11.73250656 29.96202158 20.20852651 55.81408326 21.4142779 19.85484467 84.20670749 98.58773807 15.59393809 119.94458 7.57600 92.15212953 131.2986059 28.21655011 24.7187723 60.75823284 38.75364374 72.12013728 16.35317772 67.04362788 38.32438185 15.24592313 51.38290643 55.14208956 17.6107107 36.40772911 71.46349808 19.14175633 125.8105895 42.04494348 24.45894791 35.93217467 21.66904938 59.8436866 37.20644129 30.27118842 29.92456514 53.10849674 53.4070129 55.6452724 13.45897803 34.92218725 87.31617247 43.6076527 91.50090359 56.14831895 28.93128706 35.04762695 5.701702348 17.68222322 9.125474921 27.50440156 5.626547788 45.33053473 47.27292686 23.61129353 25.3628572 34.96409047 13.5061286 51.16037019 28.74288317 32.97698581 77.9302926 17.44619812 26.72122039 45.08416858 26.94345617 29.38562098 6.640692177 57.2448369 36.72292174 24.31661934 54.44039844 66.07275012 29.95397616 19.00078381 54.01165255 11.42440354 83.55679662 35.14829298 16.85749829 44.50000535 21.93187732 35.57164712 23.5135528 30.10780508 6.76652011 25.07829682 36.8695657 38.38165128 12.08588283 2-Hydroxybutyric acid 6.083842057 0.471331568 1.047714907 0.851716611 1.255505616 3.89037562 1.662194798 3.376778519 1.383850708 1.984841047 0.833964806 2.457459954 0.987338474 1.088877482 0.881488547 0.904808691 1.397831913 2.164849348 1.42029 1.28683 1.4678821 1.062425292 3.121967853 3.184940183 3.394915852 2.7658894 6.777585605 2.120198168 1.144525567 4.608563513 4.942513528 3.434290642 1.827092639 1.514821758 1.373484721 7.528698105 4.4685424 1.104303365 2.852684118 2.263169918 2.484792112 1.735189833 2.193607521 2.653038535 4.103916204 1.817802213 1.688820692 0.821248345 0.913242123 7.56138773 8.623171358 2.485421142 0.988786424 1.965290121 2.561429633 3.436293721 1.404486679 3.640831721 4.521502978 1.704225703 1.040753098 3.717716522 4.374678713 3.066325131 1.840993817 1.722679251 2.870681756 2.582089346 1.70953605 4.495147959 2.04754146 1.692200847 3.76497503 2.997924927 4.342043137 5.341235124 13.11336209 2.691794229 1.686133957 4.55237633 6.309181031 3.622258369 1.376101494 3.063421463 2.611251794 9.263626646 3.846812849 1.400909533 3.096264639 3.532004986 2.27155799 1.578997292 1.636333332 2.415615508 3.140776634 0.106917222 1.414510014 1.717049369 0.801974729 3.08808083 Sarcosine 6.7292923 1.838273548 5.833100769 1.13530717 6.080180487 1.89888934 7.110569736 1.221315693 3.044801959 1.291166532 11.67621426 2.1885044 6.110012324 11.63261448 5.315679389 7.35098885 3.934410665 1.136316904 4.56310 1.92177 6.057072574 5.579952603 3.739829678 4.702469394 4.20130829 3.584578116 3.09264881 3.327559808 2.882970989 4.864963883 3.446299723 1.913527275 1.756841488 2.132098193 6.754996751 7.670058148 8.940997106 3.927489219 5.711753565 3.222047761 1.498780925 3.770159995 2.733358171 3.239879825 3.595001323 6.935677787 8.818450847 2.257566239 6.152581577 1.273167777 5.670385588 3.490667915 9.560013838 3.583088877 7.734958536 3.548968583 5.105642296 0.620624526 3.356087352 0.757500223 11.70636313 1.289975959 17.87607315 2.177318099 10.4580488 7.861773219 4.384118104 0.883696113 5.66321007 2.81551915 5.039776699 16.83329256 3.565146157 4.070853745 3.852884148 3.052836578 1.311530245 1.408015443 4.189729123 1.945455137 2.427429375 3.615877778 2.66238492 6.080994204 16.54726892 5.427022665 2.769284835 6.67502774 9.271912193 2.135504553 1.820300135 4.552074598 1.920805294 3.599342806 2.455135648 2.561793657 3.037125317 4.738804711 5.988453051 1.163684983 Leucine_1TMS 0.936364234 0.795640128 2.28836403 4.796749223 2.172708351 5.906997048 6.846484389 0.961025471 4.075656796 2.100013876 9.223101081 1.233683237 9.49775175 1.57843213 5.080895556 18.0054648 21.28160777 1.661651644 24.53781 2.10236 15.1521282 24.1827222 4.744140816 3.349186401 7.246832513 5.878389195 13.36647594 4.012496697 12.06667968 11.17673105 3.700378726 7.263601192 7.386542817 7.528115644 10.43123504 5.872438106 1.45261573 10.60255381 5.240381401 3.01189804 3.29525927 4.355969261 7.729533709 6.660560703 3.694788555 7.271285624 7.447143218 10.07319475 14.07559842 6.320329807 4.884394133 5.956841015 4.665131032 8.655469886 7.177683426 2.910789566 2.153820337 1.230921861 2.602521278 2.21569714 5.573030957 2.372571587 6.031833059 3.511898829 2.24985127 2.816215244 3.280405032 1.536358714 4.671236947 4.513069838 5.591287749 4.219318457 5.702013531 4.84821676 8.95546962 8.785560037 7.336977113 3.604674315 2.632657865 12.39985581 3.042866229 2.6242501 4.56465639 4.634355216 5.228195691 6.019547104 0.907539527 3.067181279 2.735800752 1.1281752 2.160800452 1.793672105 3.119604835 3.204201465 2.158215263 6.073382889 3.43244331 3.413200997 5.905868748 3.993595115 2-Aminobutyric acid 2.293315308 0.613964329 0.812559952 0.769007329 0.77242683 1.345678947 2.35837903 0.745399253 1.203149862 1.110230898 1.563650872 1.659148923 1.240372475 1.072987925 1.211827694 1.634769832 2.614396915 1.065325723 4.06239 0.57976 2.076558341 3.976920643 1.639276404 1.722789732 3.104186598 1.157745856 2.368359936 1.645604205 2.088355744 2.12095613 1.253438886 1.45385374 2.509563313 1.605332019 1.459152785 4.010070571 1.438347325 3.594777513 1.053786736 0.923542934 2.228818996 1.080466453 1.456422144 1.889148225 2.047900088 1.896186201 2.56277668 3.065306995 3.842037973 0.452676511 2.724812187 2.164549166 1.665814554 1.326674684 1.962164618 1.273462081 1.589883893 1.375006051 1.899557515 1.258306018 1.708926229 0.631233941 2.284799002 3.592099577 1.177465112 1.133757603 2.35373471 2.730974467 2.933639777 2.254507557 1.354141024 3.638183761 1.504458756 1.435335289 2.348568834 1.494888556 1.487455701 1.086926668 1.829430098 2.090767052 2.012562401 2.401528541 3.086106586 2.486845834 1.860441647 3.553432035 1.891594894 2.756008983 1.013804684 0.812782079 3.05611692 1.171695004 1.351274426 1.951626253 1.882099459 0.524920792 2.45762436 3.981068092 1.807852897 0.586881037 Isoleucine_1TMS 0.364249572 0.3940163 0.847734195 2.447955713 0.776960629 2.695389003 2.9784952 0.374698016 1.719451875 1.098977369 2.174388476 0.402050278 5.136362086 0.503620813 2.27363539 12.23531316 12.93383417 0.572509524 11.50663 0.43186 7.704408624 12.73163448 1.803897029 1.181287529 3.059052234 1.866912401 5.436720583 1.634912617 5.526897567 3.799758955 0.821517726 2.728162981 3.380842073 2.18234231 4.473809966 2.051634343 0.863008395 5.59594339 1.782077495 0.774888353 0.514691252 0.89494054 2.177956332 1.084102811 1.135844793 2.75583821 2.322615749 4.46728356 5.674068497 0.754460852 1.128056357 2.450917245 2.382264841 4.314343911 3.306114232 0.958248695 0.861633311 0.372374716 1.215449771 0.748991677 1.406704064 0.891720142 1.977103357 0.720925402 0.6891384 0.929136749 0.831305401 0.530217668 1.70690532 1.659274095 2.007468828 1.655285675 2.192375394 1.611434741 3.683924962 2.174498262 2.400765541 0.953633661 0.88434877 4.561705694 2.383197235 1.078349791 1.785597233 1.4526776 1.961914312 2.298216658 0.525520881 1.236075825 0.954568452 0.478332203 0.649355622 0.459298324 0.821720935 0.425290854 0.243803688 2.153483914 0.884684175 0.790776336 2.340831936 0.489560432 Valine 7.85652331 5.365016029 7.426773503 10.54020844 7.755138883 10.60928539 19.46023754 2.706818467 9.279685664 5.185590656 18.99905623 6.735467895 23.92624446 6.435426898 14.39228127 36.61148895 49.12823524 5.288155975 59.11956103 3.591274934 27.66732836 46.38189021 8.580619683 4.839309741 23.42657964 12.93536563 24.70918026 19.00986851 26.5535942 23.83782479 9.009354881 11.05345927 19.72412535 11.55886286 14.05375606 27.30985449 3.458707511 36.69453661 11.42039234 7.38933533 6.481952998 6.714136406 13.40933597 8.192210608 5.712619423 26.62990419 16.68867125 18.76341515 40.27712051 3.697823885 13.15651126 18.09936087 17.58214189 18.84322505 20.95518921 12.71443825 12.92191807 3.613921442 16.58026467 6.47428406 28.71261225 6.270236775 16.91509155 11.99851028 11.00588505 12.51237489 18.7417269 6.815912769 28.07872092 23.53880729 14.86951931 27.26147801 13.95570068 16.89987648 15.71211941 18.69565715 14.30881935 8.73089777 17.72395349 28.44296969 15.11099571 20.3072036 23.89650102 20.69879669 21.36081687 24.27398197 4.702220705 17.57039427 8.55272666 9.35985148 11.2507507 8.834547197 10.77973956 8.027862473 9.257193538 8.922513015 16.29356475 14.67268149 18.6326485 7.980782514 Serine_2TMS 1.108775698 1.475826811 2.120063431 4.030382143 2.871473689 17.05455402 8.891351772 0.987404211 2.824307085 4.779760293 2.113765412 1.315958805 9.336270231 3.651993277 6.352768143 17.4795533 9.452513587 4.612136728 15.02455649 1.91478164 27.04308053 20.66993703 3.598947451 4.827780375 8.548965063 4.233038885 4.615873059 6.352378862 17.3912486 12.38974626 4.546870591 9.692541683 8.085288558 4.128047226 10.96700991 7.449342557 2.048666861 8.859929058 8.102098422 3.03570261 3.939927219 3.305913028 5.245733035 3.357599836 3.526081609 13.09903146 4.175989253 5.562281354 8.099235193 7.922804657 4.452697251 9.60078037 12.21008232 15.19488656 15.64564755 5.676692357 5.191026366 1.975571992 4.704488039 3.020293959 3.461242281 4.633659053 27.32443975 3.632640614 5.699397923 5.573239735 5.882829713 3.665571475 4.597827053 7.321452674 17.47755437 11.35389639 7.193128487 7.263024911 11.42838482 4.823838521 5.169999388 3.873565581 5.904522308 9.429160095 4.736270856 4.638929116 4.825942853 4.687752203 4.833579773 8.549300023 1.082713154 6.732076485 8.838874909 1.39933216 3.429211598 2.947525332 2.827046096 3.404219336 2.009007406 7.693934347 2.202305618 2.19440796 6.144108435 6.371788673 Ethanolamine 27.64149161 15.34253962 35.40462253 21.23227291 33.2441545 53.84932897 53.0290374 17.70603 38.59909024 17.540558 73.07650856 44.68631235 33.91002781 40.84793553 93.8334735 74.9191634 13.13752785 13.41733321 77.23415509 24.4800478 85.97214519 6.813336228 61.95905998 86.656229 117.9704051 92.01470889 23.1398877 35.32050496 32.02038768 29.6885312 30.27693723 54.8947264 18.04216648 58.77823702 104.7954065 28.11827318 42.90808698 0.431744475 42.45023009 41.19108111 15.56453795 43.34619244 93.63532237 57.80345669 33.44708337 47.66383655 67.49578817 82.42278641 72.06315898 24.72603604 30.89277245 43.10463376 62.48022025 35.65212778 53.29655003 36.05337202 31.78615626 19.97914475 48.63471625 6.143169819 55.44089343 18.57398805 79.8052676 33.94229098 67.11973564 40.042164 41.28950236 15.56393872 64.02106965 23.91484238 79.35070178 30.9370965 40.74266813 71.4421638 69.36330516 64.58771057 44.05987372 23.6136918 22.19849572 22.33958657 34.20860376 20.17686581 22.41097348 60.43588357 72.5471536 30.49321343 28.05118352 29.44735909 34.87932684 29.91458984 25.71101751 27.83272656 39.45375681 35.34978165 25.57871272 16.59366687 38.82605914 49.60286907 91.2026666 15.00161254 Leucine_2TMS 5.538536164 5.6702555 5.460684737 8.029664929 6.613029174 8.996486211 15.8782212 2.273267882 4.017350527 3.567720132 10.08198674 4.984008228 21.06451025 5.66428846 13.06778869 29.579533 34.53941409 6.364779219 58.21912849 2.807258495 22.26917636 37.84121208 4.342578549 3.925843721 19.22539433 8.186047904 14.03228842 11.1943177 13.92304671 15.56402628 6.678084738 8.519422247 11.31515342 8.077966953 9.728617132 21.26141803 1.937971651 24.44215126 7.839002152 4.301808187 3.736383985 5.069862914 9.682055479 7.415188184 3.991223157 14.29782281 13.29738552 10.26635655 30.84055579 8.785907872 8.9271884 14.73551616 20.99904513 22.90285229 18.38185335 8.399824144 9.420406278 3.227545437 9.251025846 5.247016257 21.03796211 6.07477661 15.77802453 8.525452787 8.140873073 7.596088117 12.80024529 6.824679035 25.54000383 15.04999962 13.1339688 22.87005327 8.704423207 9.061295953 10.37964458 12.58232979 7.564894113 7.158468409 13.08111043 17.00333161 14.95122617 12.04934121 16.47424537 14.31302031 22.62446351 13.84911293 2.812727894 11.05108541 7.097113404 8.142285557 6.881444942 8.330899311 9.649677631 10.04474741 7.203391267 7.043792105 12.75160895 9.042384936 16.32898291 16.11069503 Isoleucine_2TMS 1.09012612 2.572316163 1.656450604 3.673670575 2.203018577 3.599898666 6.313110926 0.374698016 1.814345328 1.098977369 2.454350382 1.00133034 9.695735233 1.744933849 4.707805552 19.40743917 19.20850257 1.85661022 27.45409646 0.630792435 9.774599914 19.87389017 1.732608116 1.181287529 8.137467565 2.518730172 5.341019939 4.010470923 6.507443502 5.355024582 1.082563199 3.177601985 5.108076791 2.236424109 4.099186916 6.721427642 0.863008395 12.39051926 3.001934666 1.349421573 1.084969159 1.07064403 2.980474656 1.340296261 1.061869192 4.67697524 3.789536359 4.972231916 10.88743514 0.978746974 1.604438571 4.664014249 6.948629664 10.0954533 5.749890333 2.104021509 2.336349105 0.986048247 2.845376863 1.583787841 3.424029482 2.082437793 3.53203286 1.355103056 1.160673601 1.843695361 2.153567201 2.454554323 7.684424989 3.900401064 2.987264313 6.084820581 1.415645924 2.028810856 2.723732354 1.829707638 1.664873737 1.676495057 3.589808768 5.463614907 3.021512782 3.375032944 5.776050859 3.394091388 4.794172913 3.883161828 0.999470646 3.449177793 1.915805485 2.344286993 2.172271768 1.532927274 2.644311012 0.893065113 1.756491799 1.392660964 2.979497131 1.773695793 4.752314026 1.634843771 Proline 44.90643568 58.2210778 51.09903194 31.69391309 46.90983849 243.3913505 111.9308342 4.99307588 10.54439723 5.364416254 10.21542818 54.98844866 84.17105128 75.97161906 81.91387044 178.0746546 144.7763304 14.33701251 262.4965599 4.296402875 96.02225848 160.3430241 17.54768868 11.50744158 93.01589806 33.82780369 40.74247015 18.02005255 37.63861733 38.7471167 23.70019492 49.87474364 102.1520565 92.81316513 48.98126484 61.35319305 6.306405078 114.8551974 16.7543733 8.269484517 17.17696271 143.9907388 28.99160266 31.69306444 54.58015629 50.79612518 28.78227703 30.60129631 103.9627383 8.092648884 209.6465876 201.7777862 259.5473714 175.0874203 153.1479528 229.0606894 162.1772405 4.574747509 23.17845101 6.052931302 23.15984494 10.73265805 238.6134342 112.314726 33.62864437 21.25082698 77.88556827 6.538361494 237.1868054 11.08796676 22.42183698 156.6752649 10.13784263 28.11164238 46.95695775 29.95942613 16.07180536 14.85965918 181.023082 33.52026411 37.7830183 221.5735324 205.0809889 57.16071929 95.72386047 34.74224344 3.501931012 212.9776581 17.69547263 18.83327816 24.80059055 114.5504549 29.82149184 22.05952402 236.5144781 19.95437452 16.34765824 20.0092003 75.29533418 43.39776063 Succinic acid 84.67355272 15.44532503 60.49509716 20.73976915 44.86259919 122.1460331 69.82967356 12.30258485 37.33194925 19.81271569 42.19303408 221.9679701 41.551734 31.88893439 49.25604336 108.7374719 224.7964464 63.73588232 100.4346977 25.23241868 84.09019715 151.703387 41.08991245 54.13283176 91.05458243 43.12823619 152.8335324 35.78699583 61.10665057 53.6166774 61.68848902 65.28965408 89.62021196 115.1083279 58.61832298 40.89100787 17.64495457 61.46997553 192.0010438 19.5152842 32.23312295 58.15204033 50.85516548 62.14795825 85.32766242 66.09965832 41.72696145 43.47265523 95.06691325 48.40789826 72.38652559 84.47765671 87.98561858 69.71134758 92.86440073 66.91184922 55.85365953 12.79131974 36.13495097 11.63058244 40.04308091 12.38887348 130.8434885 111.5258125 36.22900523 18.58255935 55.24697378 34.15421849 55.26719028 50.79052522 33.12022694 90.42902694 43.26409944 55.42588466 69.52968792 33.86981528 51.51043619 25.90371341 65.11934455 42.09451519 46.54136347 56.77934927 90.76065622 72.56991544 55.81368727 41.70725775 0.525520881 69.98418024 113.8615305 0.478332203 30.50223037 34.78445648 37.12248234 42.04545331 75.87196786 33.64228789 22.01384072 31.18334834 47.04638811 27.16898838 Glycine 122.3111211 70.97735971 254.4692831 82.91319186 196.9784696 503.1563534 290.9973843 29.4571593 95.79491641 37.95357908 129.4280328 95.6558021 159.8031225 128.0528984 199.0093904 402.2033872 323.5453792 50.54373619 365.5909889 30.38406304 326.6830094 268.9698976 147.7774209 88.2079683 378.1631265 177.9346419 243.6979938 136.263501 240.8154572 127.4352 75.17268381 170.7630508 323.4986312 354.6405738 205.1249907 175.0994192 53.83630475 230.1641537 142.0434852 77.75452898 116.6667817 221.1742332 208.8240556 234.7179903 160.6992201 252.7809133 162.8516805 181.7561261 251.583798 35.36200264 251.8936675 331.1904941 291.1810531 255.8503375 351.4480046 275.6235653 199.5390339 37.61828679 56.85920762 30.38988792 88.40698887 26.64676794 525.0260026 233.2726248 139.1024619 75.0277047 197.6325814 37.73297566 218.9658057 47.65516945 125.0130522 217.8139341 71.8061594 111.4680796 263.4530221 140.7228173 132.6167979 94.11243719 264.1707641 117.0742616 74.52467474 213.5407282 224.5523342 186.5108096 119.5017409 170.4550036 27.78940405 242.2043737 168.2213471 59.21806245 92.41339979 122.4586953 152.4562981 153.8247719 273.5468931 135.6544041 82.61742084 83.93514906 164.760082 85.53374893 Glyceric acid 0.607082621 0.29015847 0.302824608 0.359546361 0.519960473 1.269325005 0.916853374 0.624496693 0.69860628 0.659386422 0.552323836 0.487156281 0.897373034 0.540765909 0.620556131 1.877329741 0.854687384 1.326390066 3.701252556 0.281744638 1.180188282 2.905294357 0.46938626 0.708772517 2.848876136 1.338044806 1.776929957 1.610490779 3.708552906 0.808804557 0.492910636 1.28779021 3.360108677 0.657070248 1.819098439 2.423788897 1.438347325 7.041725821 0.660907381 0.464933012 0.921365966 0.491121115 1.801035487 0.439691276 0.831560262 0.566997983 1.210858378 3.420559863 2.751044384 0.452676511 0.738170311 2.676547062 0.649833165 1.229880996 1.126274675 0.557716067 0.767452674 0.620624526 0.480775227 0.777752958 0.506139264 0.471075808 1.13423059 0.549885032 0.881607135 1.124097391 0.990461053 0.883696113 3.008866128 0.506840482 0.922411825 0.805924974 0.397962427 0.592946286 2.605081241 1.389414927 4.814417025 0.789466734 1.806445013 0.874910599 1.429918341 0.602771112 2.993908517 1.037467105 0.684146875 1.471386229 0.875868135 2.424424209 0.582689874 0.548513104 1.802816267 0.430369157 1.267798014 0.588633344 0.585974038 0.540687518 0.647417636 0.848100001 2.429383312 0.46973485 Serine_3TMS 1.077498802 5.956191289 2.627527591 4.444011925 3.173862772 20.74906518 15.20787141 0.815442802 1.169040695 2.711221129 1.012652613 2.477723288 7.95276641 6.075489358 3.952494292 18.05875862 11.05021775 8.403065795 34.30745431 0.604240821 8.942938472 24.35538561 0.980941349 1.837894388 14.90417867 2.522646674 3.500531554 1.957235858 9.194880213 7.758059445 1.455072197 4.602622959 8.635957165 3.537516485 3.814924703 13.70037807 1.438347325 16.06836271 8.623047724 2.173530834 2.544221795 2.766465595 3.670562877 1.776352756 2.185606467 5.583957052 3.447401927 5.797143336 6.984297913 2.498653628 1.29174578 4.996934072 10.25169352 13.20281437 0.671702145 1.857241728 6.382722174 0.804527986 0.221939964 3.061039107 0.470809703 2.760664698 1.8051024 2.935699894 0.330021837 0.325344229 2.374339463 8.410383339 11.82657202 0.506840482 0.499359942 5.176385213 0.341798154 0.452913574 0.28250265 0.586916504 0.49991487 2.898032019 14.74858704 4.521843865 9.063775723 5.18894802 12.20714345 0.650716366 1.237922722 2.79505351 2.010292544 5.691010618 2.040706222 4.422391682 6.817363795 4.648356475 3.604485403 2.019430027 3.529692278 1.247966324 2.979307772 1.691507685 3.504274952 3.304081093 Alanine_3TMS 0.920822919 0.860790055 0.791653407 1.605938544 1.529978725 3.312030078 2.578779063 1.08772336 4.178470184 2.082430238 2.691628702 2.072327952 12.5709593 2.70492358 9.042198277 6.019647046 5.918117617 1.998745251 10.95788163 2.087389675 19.2682191 18.23720702 9.498897561 3.505872379 10.90087127 5.338051845 7.655325511 16.331682 9.64128373 5.994939607 6.245112035 6.908694045 6.742941849 3.51815095 3.442997502 5.412699013 1.438347325 6.947460704 3.186693866 2.178118173 2.098842299 1.584238848 5.1905949 2.455353337 2.918709994 15.5402973 14.85150681 3.877757419 4.315906608 1.706530091 0.981300323 2.518214101 1.665779418 2.69364067 4.734498091 1.740022447 1.333492646 1.618390165 2.808268502 1.780562935 3.0371369 1.519439163 5.917354849 1.971024653 4.852165863 3.663679292 2.312969913 1.928861179 3.799838951 1.733232259 3.224255344 2.589153804 3.498591221 2.259275059 2.788142958 2.016428263 1.315311448 5.018370559 3.202909186 2.980095759 2.807215687 2.250011978 2.8932993 1.814770673 2.255276492 7.5306328 1.337345538 8.040834891 3.785892133 2.572508854 4.285762929 2.174912654 4.768003118 3.519792469 4.273326034 10.76493909 9.183521642 6.830030073 4.418805743 2.389092151 Threonine 0.945689023 0.978488893 0.955644579 1.297946523 0.98867374 2.259555011 3.939841214 0.374698016 0.573830865 1.098977369 0.601812051 0.757269739 2.717908532 1.440948389 1.435543344 3.851208911 4.11621798 1.655850214 6.677799693 0.297206784 3.253770719 6.503462185 0.796194692 1.181287529 5.394847807 1.768020735 1.736207683 1.037196577 3.493092816 2.522867224 0.821517726 2.298312651 3.179697834 1.161636906 1.776963331 4.492136386 0.863008395 5.084780715 2.521633426 1.022728643 1.087027924 0.844885476 1.689610506 0.763304056 0.498936157 1.889276741 1.718674101 2.978210844 4.093063446 0.754460852 0.974767379 2.052268926 2.502534045 3.823823492 2.033011222 1.120243871 2.048787413 0.372374716 1.167084615 0.748991677 0.682787064 0.9326002 2.40755958 1.193190715 1.825258375 0.965845555 1.898651333 1.913732302 2.702699264 1.917154533 2.031364152 2.851716538 1.380919231 1.02945214 1.713367275 1.155083702 0.62175917 0.832443231 2.888715567 2.39510222 2.383197235 2.140793039 3.451193634 1.152815779 0.884027227 2.092201483 0.76165493 2.72426935 1.847437501 1.379510073 2.202809204 1.079618689 1.2599721 1.132695007 0.812874004 0.896992724 1.567322542 1.697893106 2.422291019 0.916960546 Thymine 0.695959516 0.125675013 0.557022572 0.352403792 0.782767966 0.741012636 0.84751303 0.374698016 1.262427902 1.098977369 1.248958843 0.603718697 1.084544794 0.7852567 1.023668582 2.147996667 2.033655713 0.572509524 4.870344839 0.332188198 1.614255068 1.586978477 0.936560867 1.181287529 1.273231799 0.945695268 1.31967888 1.632324127 1.941950025 1.11387884 0.821517726 0.722689994 1.036410086 1.122315423 1.971363938 1.348661566 1.210282973 1.166506823 0.71738898 0.774888353 0.514691252 0.938709254 2.371944927 1.22257625 1.350054716 1.344312258 1.612597039 1.314684179 2.144245429 0.754460852 0.988512692 0.734348416 1.234524903 1.199654077 1.716087417 0.423121065 0.524543122 0.558661374 1.502799881 0.748991677 1.332052478 0.47757077 1.817809594 0.902478743 1.373682895 2.161487061 0.899839673 0.530217668 1.262061403 0.525492211 1.344984057 1.635698032 0.916565931 0.899248938 1.251690143 0.972014627 1.003063665 1.2881423 0.966142976 0.650793828 2.383197235 0.866562108 0.717868398 1.24501644 2.661933395 0.978110458 0.525520881 1.135458828 0.972892032 0.722090293 0.645399996 0.656449964 1.568052235 0.955060864 0.995434206 1.312458792 1.181598727 1.975223548 1.837381388 0.403795622 Hydrocinnamic acid 28.89383021 2.825442396 1.81158998 2.51682453 8.496797013 7.019464498 25.40951349 7.245560513 30.48426665 4.763583346 6.194157166 1.211168421 10.97548619 2.19989615 3.103057359 5.896906987 14.8173348 0.954182541 10.25136847 1.47652222 15.85458003 3.293891592 16.17395795 2.74984836 19.88088795 17.30660107 19.69057249 5.776721257 32.83015961 30.16619986 3.722329679 38.43341763 11.42977144 6.915680593 18.07965585 26.13699991 8.87425779 7.429889478 16.31176106 12.03866545 12.61364144 19.16684624 2.181115288 17.27130783 34.61685582 0.4271198 18.09732128 0.732451481 4.734988833 3.483315576 25.26487712 7.052838739 2.229530331 5.710017027 12.97101786 6.378983327 21.21014879 8.799959284 35.48759649 1.033488676 6.445648494 2.292721754 4.860728913 1.7481119 2.74388076 8.99681885 15.57160917 0.883696113 11.32253668 2.62478494 17.27169703 3.773348885 17.54222973 2.92737929 15.06213731 21.50678918 10.78006118 7.197493044 23.07793972 12.62043873 1.429918341 33.91451732 7.666341177 6.754411279 24.0538379 16.96835678 4.999034898 8.043755173 13.79297042 11.07610742 12.01648085 18.09710589 1.167300239 14.10070524 22.31011794 0.281662729 13.12066919 1.539273445 3.772759178 1.424101121 Beta-Alanine 1.215233707 0.254567306 1.079627962 0.582577941 1.505985252 1.057573234 1.188025251 0.374698016 1.910356317 1.098977369 1.78184088 0.780234851 0.49634737 0.575306159 1.835980984 1.189802895 1.439597415 0.572509524 1.927309765 0.390881241 2.017247876 2.370221154 1.440817505 1.181287529 1.746589203 0.874219114 1.311362824 0.948062496 1.939075482 0.815319963 0.821517726 1.249988472 1.057273336 1.15531949 0.957625179 2.072685252 1.596220327 1.55905416 1.436594923 0.920815327 1.290433906 0.952932122 1.939598769 1.081288786 1.850986618 1.028818627 1.14581693 2.114346546 2.171841547 0.754460852 0.900396355 0.948714564 1.051468358 1.323533786 1.958938121 0.816302426 0.817411438 0.372374716 1.247302595 0.748991677 1.498756778 0.47757077 1.145462843 0.974118029 2.168797907 0.810286869 0.961604518 0.530217668 1.667319097 0.714117965 1.352702072 1.553112999 1.111910412 0.651545287 1.133581435 0.560793875 0.592703608 0.643741828 0.968018329 0.44215532 2.383197235 0.804583506 0.657638095 1.162432828 0.746103217 1.191181851 0.821494241 1.519313704 1.118219056 0.505578005 1.708276797 0.541115618 1.040455222 0.889084333 1.349242118 0.493929053 0.501548263 2.901641704 1.370517528 0.342292505 Aspartic acid 3.133711921 5.131830231 4.550289143 7.81897304 5.036897398 20.29935943 29.20385659 3.057635729 9.388524033 3.25701725 5.846502451 3.924782648 25.13517367 7.175776063 9.029977158 36.63676702 45.88102534 4.180998889 65.08881995 1.916269251 43.90254731 45.37808104 12.98217562 4.408376051 33.95284798 23.86590205 30.94391222 9.981891624 46.2695644 12.94968788 2.283950722 17.31038973 39.87140242 10.4347762 23.77548381 23.25283401 5.699537575 50.42594995 13.02606866 15.0643255 21.08518494 11.74525969 29.07904829 11.91223331 9.475130246 16.58043977 17.5358515 27.79999237 46.13714716 5.245253271 4.870805611 19.14545626 10.98381429 30.13140895 18.26492691 4.846578461 9.336599853 2.252519481 14.16481215 1.979734802 5.19540391 3.147382405 14.94899353 6.243634498 8.725143733 9.933683769 18.03676766 3.627395803 32.90673685 4.895430298 23.54940848 16.33058637 10.00013899 7.711099342 21.39268271 13.05759312 11.77790081 7.575636824 33.72739157 6.23448896 3.377276465 6.502570862 34.47050265 9.001166369 9.763815816 10.23731873 3.191803623 18.5609599 8.201094137 10.41363646 20.30019533 8.643640179 14.90151786 6.541922201 9.828604369 7.371243916 8.009875984 8.187222272 21.26402579 2.789656533 Pyroglutamic acid 12.95125779 6.738694189 16.21282185 13.81206088 20.72475743 39.02148829 38.13387032 21.75206914 24.88462975 37.06595704 31.97716404 19.46984757 58.37080784 23.42495808 37.10174871 73.93852051 85.98165886 36.81526313 100.0495624 12.58708821 83.02510024 110.9272186 72.63625196 74.78551788 88.66504376 52.78772795 60.20718912 93.80169052 88.28029684 65.60783415 32.88331723 35.37191705 52.50055104 46.81541381 80.77110587 40.31861451 50.87054764 48.67324593 40.03055426 36.76095141 39.54544451 29.82959641 44.35661935 36.09583975 34.26640307 75.33346096 64.02468817 40.98264725 72.84960325 36.08423292 19.2926173 28.76134991 30.54858856 34.50272807 28.77889913 18.47841018 18.56266893 9.085843766 14.78880079 13.35973459 18.7096763 13.30489243 54.60587926 17.1041629 25.08567269 20.31542573 19.04472052 14.14649015 40.9741836 22.13587284 36.76674929 42.37394162 27.65699415 21.68185746 45.25475498 18.87788356 19.28353949 33.48486638 35.20252436 24.6399816 15.25780066 16.31879518 40.4012537 23.27840232 28.05122599 25.47287949 13.03600091 33.06609024 30.40759208 13.95681528 28.99205134 20.27883665 18.40028821 17.481823 23.08456848 44.9430961 20.94724589 24.4037244 44.49824298 13.78222972 4-aminobutyric acid 2.418714294 0.350348422 1.546909626 1.169769371 1.723913233 1.210162556 1.967812589 0.624496693 1.235801373 1.031280363 3.426351961 1.236899639 1.050324202 2.168117036 3.076954894 3.861429645 2.359519271 0.954182541 4.883637018 0.499792448 3.153766492 4.152575987 7.137959134 1.872671493 2.072614268 2.24709281 3.378562734 1.344101424 2.64301195 1.689023069 1.253307444 3.217824795 1.290534861 7.059032787 5.443516538 1.600762148 1.438347325 2.32994187 2.586784534 1.406329373 2.18956521 2.935646997 3.611404253 2.463678159 1.750800237 4.37725821 2.182992073 8.052093093 2.547094642 1.204964516 1.505137835 1.160585595 1.696909571 2.367662765 2.326440675 0.861434746 1.103682329 0.620624526 0.863009109 0.449395006 2.768210397 0.286542462 4.306944827 0.869428984 3.434444854 2.722833195 1.200115643 0.883696113 3.253649292 0.654026958 2.089619905 2.061456483 2.687135058 1.538771979 1.64782666 1.245178686 1.59143879 0.964830603 1.200465827 0.85603984 1.429918341 1.228757989 0.57955777 6.297210065 4.870687899 1.131434812 0.875868135 2.082839681 1.855427784 0.812935145 2.270450414 1.195781404 1.598768946 1.66827304 1.107388859 1.770321103 1.210507499 7.078384249 2.242426363 0.574448974 Creatinine 1.257486657 0.393446574 1.443192197 0.503259296 0.550780115 1.402825841 0.624511613 1.489499553 0.635052447 1.744121044 2.500657212 0.98125999 2.053830666 1.639698094 0.721553301 1.341288768 0.880356569 2.572170791 0.662750344 0.602392576 1.225103675 0.906877015 0.625381442 2.653455298 0.790158825 1.030459554 1.322780901 1.23966149 0.408315817 1.566507895 2.320360388 0.337134277 0.689655943 1.366510098 2.661101685 1.597763988 3.991241224 1.136237033 0.891817446 2.52440028 3.47643059 1.889991209 4.381184309 2.986500399 6.558549046 2.139168885 1.309343852 1.434322826 0.603371987 2.233204122 0.878079821 1.00774189 1.316917915 1.170068847 0.63384761 1.122293315 1.209480172 1.903182347 0.510071302 1.600445416 2.352466597 1.616328721 2.983013972 0.944215866 1.580672591 1.887371228 0.361497284 3.263313005 1.091878226 1.398636446 1.425608972 0.9422851 0.886706444 1.396319696 0.899714441 0.899404952 2.364197326 2.323777095 1.07803899 1.288653764 3.986993646 0.514551207 0.529550662 2.393694651 4.114732968 1.282648895 4.902759473 1.476659885 0.892088044 1.290808149 3.382060532 1.262305745 2.314253103 1.936029427 3.63891633 0.96370907 0.677841278 1.837936997 0.393963266 0.773252461 Phenyllactic acid 1.460203686 0.241832238 0.530700125 0.534386445 1.171401105 1.400098915 1.441705061 0.624496693 1.28978326 0.659386422 1.959910084 0.799726249 1.645960884 0.575045675 0.716434267 2.352502595 1.945762877 0.954182541 1.649582057 0.383758737 1.429472173 1.54747211 2.095024144 0.708772517 1.296721346 0.524531468 1.75666782 1.418717453 1.791559143 1.323010582 0.492910636 2.478077248 0.928241493 1.148175497 3.388381614 1.774846786 1.438347325 1.338174288 1.255417736 0.958753861 0.857818753 1.013909719 1.336669007 1.205692105 1.188266352 1.058836393 1.578742657 1.258037339 1.501824033 0.452676511 1.954552059 1.564366726 0.750426425 0.994381211 1.545991948 0.595452567 1.131267217 0.776426107 1.005618852 0.449395006 1.923992102 0.42729212 1.060823849 0.873961522 0.998302857 1.540189065 1.395934907 0.883696113 1.227674004 0.506840482 0.809432292 1.328062938 1.705600134 0.283543557 0.930767132 0.913168488 0.998585924 1.259326641 1.016729399 0.522373716 1.429918341 1.031798439 0.643331032 1.524022684 3.242199409 1.469935418 0.875868135 0.980329896 1.240896933 0.720023898 0.660273151 0.878006606 0.868937281 0.997609527 0.821780965 0.747251591 0.857479632 1.155712818 1.121775791 0.205375503 Hypotaurine 1.956457303 0.476358569 2.42830394 1.256591882 1.848770989 1.98152707 3.060752762 0.624496693 2.434869796 0.659386422 7.80906369 0.587379374 1.49588623 0.829278588 2.741404477 3.01758033 2.574484226 1.19295718 2.040293295 1.011801344 5.857271743 4.068158474 2.772010797 1.440225755 2.903111162 1.890551286 2.082710014 2.874911736 5.769992472 2.920690221 1.782890631 2.599295921 1.451554136 3.411935713 5.59118911 3.421793352 3.264703224 4.24260221 8.077595375 3.423146786 1.494388893 3.617323104 3.221560408 1.392238457 2.694787446 5.620615577 4.85235876 5.020833072 1.616717675 0.711486762 1.057396044 1.808175248 2.306090832 3.009115142 3.564779316 1.662589109 1.471656118 0.712576256 1.646759019 0.612735111 5.881731464 0.633984749 2.450332905 0.624105347 3.612603842 2.645434406 2.255849784 0.883696113 1.813387249 1.800783958 4.987407568 3.197046154 2.566439294 1.56878979 2.07424746 1.273969756 1.056249273 1.990585743 3.223393802 0.917882216 1.429918341 0.840590408 1.007796033 4.261135441 4.72028505 2.550262112 1.70843335 3.626341582 6.283846797 1.739445489 1.815790721 1.554974613 1.555335125 1.138241995 1.815914885 3.49704849 2.075624601 5.031131218 1.521433351 0.585676168 Glutamic acid 9.17656376 8.132312785 9.323620257 17.15503329 9.690001104 32.10529131 24.74849279 3.858390369 15.88826396 5.733320977 14.62049797 12.77033906 31.1427226 10.59135357 12.41817858 52.90005303 106.5013357 7.5978884 129.6012887 2.935463575 54.09405066 91.55282019 21.06487873 9.189849954 43.99825703 25.12505732 76.68122997 8.695524775 63.26099015 13.44677499 4.141106556 33.86534997 60.32643408 24.4495786 41.25126966 32.75534189 8.706719093 74.12649137 18.81782052 12.72093914 33.60878973 15.53482879 33.2340801 15.4331638 14.72580131 21.50984062 22.61657345 54.14492628 78.9588968 8.089751754 14.31707554 37.41591083 15.89159187 48.0160185 20.21982055 11.70611183 13.98266932 3.553050588 12.76406914 3.151037947 8.423877874 5.222255476 20.58293255 22.69001277 9.843944163 11.39606422 18.24138224 6.85493679 45.65682038 10.52095417 16.9202003 22.83334593 11.4647851 12.20099266 30.5155747 15.35132854 20.66019599 5.901200029 43.31611537 10.0579027 4.770207585 15.17726856 50.72373229 22.2195205 9.644938455 17.61264879 4.200943854 25.22067828 11.945593 7.726940139 30.9387733 11.82157932 16.32009515 9.133540383 13.89004874 8.783235514 8.411695295 13.99568174 38.30650024 4.69400773 5-Aminopentanoic acid 760.9178423 229.4104528 488.1948477 214.3048337 310.7197085 781.3341568 675.9223199 185.1334935 365.5192798 77.47034358 417.0849143 475.8035387 110.6478705 320.1815035 386.6483903 743.3291307 323.7078864 17.28474955 472.2146607 93.16195251 524.1331527 269.6115222 286.6567026 154.0595503 894.3461541 569.7129303 540.1537066 125.6510308 547.4355488 732.5391804 219.8665353 455.5819235 362.9086615 494.911994 737.0674557 533.1224978 389.454286 268.2719951 398.2496228 296.1204224 692.6924859 658.4970767 639.3882748 869.52186 1063.629705 321.7078076 477.788425 274.2246996 378.031195 126.8305428 438.1219536 596.2727352 294.6428597 283.1274134 362.5019833 373.313607 398.5625124 243.2707137 292.5656277 44.68604186 338.8666023 14.98716412 696.5301318 497.5305 430.7464028 349.8549971 413.5609969 12.5452328 523.0796978 52.53154255 328.2733045 217.7693294 202.119905 212.7297253 378.1217067 472.0652027 249.6232465 118.1362993 403.0614145 375.9682873 76.79805425 251.1011989 226.7088874 446.3248347 589.6102561 432.0636107 139.8907156 247.2444563 405.8472522 192.060788 611.6868253 527.0140502 295.8129498 467.6836796 543.7751954 233.2546882 244.4116768 405.3194324 284.6474957 178.0207457 Phenylalanine 10.72486728 4.652522489 6.787464167 5.160714528 8.342851627 15.3541375 21.12368818 3.929533032 9.685643062 4.680236903 20.48237712 9.722411983 25.5264787 8.284762952 16.60222849 36.06732615 35.35106216 4.258860184 48.81457326 4.635127549 40.86387219 28.53675492 26.2142679 7.336457073 29.02397866 22.85418575 28.21089983 7.8625938 23.20965099 18.52074286 3.056177385 19.34436534 16.5833405 17.11759804 35.08336874 22.92782074 9.672367953 21.63326836 11.04236017 14.71407597 8.580795297 16.93959234 49.7288542 16.1618788 15.19865974 15.52164176 20.91964822 25.35966485 29.7506444 6.206496754 9.733562637 13.07269927 12.60033358 17.61506649 19.28754469 5.328910633 10.97878507 5.31959624 14.0030623 4.525227957 22.50492981 5.862964422 15.7104041 30.60262861 10.15411189 15.83900061 14.53929626 3.91130969 21.94623873 8.017081098 18.18848386 21.91207728 23.45747062 11.05570352 21.02787008 16.55781484 12.61235266 5.226831271 14.03869411 9.293884315 3.966402822 9.072630874 11.45068114 15.63788063 36.87267054 13.63201884 6.582604487 12.59066411 10.76591485 14.13574979 9.693420604 10.98046696 25.57586846 12.70123273 13.69175508 8.736705139 12.07130601 15.82002553 17.61408604 4.634421451 P-Hydroxyphenylacetic acid 2.285447517 0.933078322 10.93651071 0.337340476 1.11429562 2.441666276 1.520823022 1.257886219 1.493660848 1.851205399 6.460509813 8.556530505 1.547365903 7.685492214 23.37318948 17.36009848 7.095426134 0.954182541 10.80288129 0.38727491 4.143358484 12.02750105 3.12867653 1.7186316 16.13239909 6.942278887 1.799568109 1.832763266 13.03023968 1.845009543 1.063241102 10.00260397 8.347464297 10.83909079 8.433212162 20.78196763 2.598000472 11.47023446 4.461890544 1.438192782 2.306640314 6.985156682 16.90400245 10.22417056 3.522888417 14.16477732 9.130321513 23.48587113 13.8085654 0.452676511 2.006240705 4.690177327 10.98149534 0.898465623 1.257970285 1.882993437 1.891835621 1.197755686 1.82431099 1.126363644 5.570168434 0.286542462 12.5910147 11.63729216 13.616701 11.74921815 4.183160005 0.883696113 11.02551474 0.506840482 3.277976218 14.99922418 2.982995541 1.774831441 12.53050676 7.177052087 1.094708091 1.981941045 10.43162248 1.020575899 1.429918341 10.81839645 5.255966118 8.489058516 6.662386469 13.30129986 0.900952998 9.05384835 5.550483018 1.188253725 2.946150508 4.912924544 10.48111574 7.944853424 2.885075326 11.84654222 4.361753035 24.21545123 7.472549568 0.304777246 Lauric acid 0.364249572 0.187507119 0.363971884 0.279366161 0.378597652 0.741012636 0.826432848 0.803952063 0.419513606 1.098977369 0.598984153 0.402050278 0.854919661 0.325605677 0.244606846 0.965859322 0.343156483 1.814168181 0.512875383 0.169046783 0.677883318 0.586193412 0.27645649 2.041453855 0.904286045 1.602408666 0.890081989 1.461708891 0.885490013 1.077469221 1.001725855 0.761207049 0.603649142 0.410277756 0.609061995 0.789983201 2.480171059 0.67777451 0.612420421 1.89072758 2.098567797 0.451202791 1.781794576 0.732818794 1.592471164 0.622619138 0.638924509 0.204412671 0.543400031 1.077370097 1.974255416 1.954246494 0.884187704 1.086480439 1.426293453 1.261209971 0.693924847 3.435082278 1.302840851 2.403604172 0.620941502 2.161676335 1.075119443 1.022465104 1.15945912 2.20978812 1.085974209 6.823972078 1.953630213 1.085773954 1.03238264 0.764619468 0.953425444 1.634571895 0.480344907 1.715526466 2.4632549 2.531249842 1.27874976 2.247740672 2.383197235 0.43367048 0.523817019 0.304446693 0.631713859 1.051640202 3.402432392 0.582640552 0.690048035 1.3398659 1.929554535 0.95899553 1.318470805 1.294014478 1.169282489 0.17819537 1.243266566 0.578944833 0.63223705 0.931638048 Ribose 0.728887678 0.779721293 0.548461953 2.228537105 0.912108579 1.623114078 2.219877747 0.374698016 1.888831586 1.098977369 1.315944678 1.902823555 2.697673747 1.276217965 2.561777089 2.233230285 2.363649501 1.270055129 14.06858966 0.631694018 5.040074579 6.497832206 1.477530927 1.516773187 4.584151002 1.926778926 2.168708593 1.495921973 2.124352867 0.856328692 1.026699994 3.155647264 1.688062018 1.618852468 2.632345971 2.776614889 0.863008395 4.576433834 2.249348514 1.017521394 0.514691252 0.982870865 2.029916183 0.732818794 0.844732176 1.606295959 0.964439517 2.874238384 2.254178984 0.754460852 0.977903192 3.419592741 5.321956184 12.89774201 4.971259351 1.154148802 0.98741466 0.938880783 1.638343055 0.748991677 1.64813528 0.886142116 3.521708264 1.36504946 2.633732671 3.81812559 1.69680382 1.278319449 3.673313365 2.050473853 4.056362031 1.611382338 2.40308712 2.489436815 3.677144899 1.142162831 1.306007698 1.275957393 1.622804756 1.233667057 2.383197235 1.727911902 1.83638866 3.114302361 1.366980189 2.414083708 1.139609548 3.897042895 1.956357672 1.065800681 1.241987562 1.165896427 1.192799675 0.57545109 0.955385387 0.691341012 0.818219246 2.511695657 3.50485461 0.7349157 Fucose_1 53.13779608 25.77306299 113.2678757 30.46547461 27.13264496 104.0221682 89.47380205 25.95767967 90.16462012 47.47705321 26.09434078 31.36912058 115.6131297 44.11462008 94.52468153 240.9244093 294.9171347 50.21076465 352.364594 16.81046288 231.8340877 113.6778333 38.52985163 52.67729652 32.71319025 66.60332732 40.26733295 79.16119266 184.7503637 28.40026945 41.53462182 34.24567837 111.8571037 63.97144772 125.6426999 102.2714395 18.07968067 95.58118077 22.75201304 68.03370957 41.62960095 33.90472297 37.0956162 80.92863829 60.56832152 25.11070582 32.42921463 76.46208024 17.90374815 15.79080528 77.8762361 71.6563226 166.994615 63.96607144 49.23761679 22.77337636 31.72988692 43.42564426 77.59170268 49.98758471 36.94620768 31.91838513 55.36479377 43.86729088 36.18861056 36.66103127 59.90374661 61.22472895 120.9684821 14.8154744 52.7355407 35.8374882 33.28255427 30.29477654 29.57875071 65.1731524 24.85414741 41.67131285 75.62828924 34.05832812 143.7209018 10.96724694 57.95104406 27.07668932 53.8816565 27.96148213 51.14621464 36.89699907 28.79968284 20.08842186 29.87811165 27.6985309 27.9164688 56.06843546 44.35458738 12.34908167 24.84361819 17.25751924 12.14487071 11.2693646 Putrescine 250.2418845 25.49362879 195.628016 26.48887017 50.31818524 245.7889117 134.7572629 31.05996753 111.8429881 26.38090779 146.8404615 144.2059784 74.31036287 114.3095255 213.2615208 216.2752852 295.4766071 9.229922217 399.7930633 24.40643356 93.36616008 171.6637858 63.15644833 31.88814806 254.0928183 193.1226953 299.3541223 102.3247994 219.9470564 165.8203924 60.67401321 130.5809589 177.6519168 302.8514647 397.4033662 193.6453976 20.92645769 88.51878446 73.7913396 53.5410657 106.7730433 272.1883585 322.0463388 276.0409972 236.4860258 224.6834782 135.2174774 202.3469251 280.6749313 35.67670335 280.0841534 88.31892413 217.6843425 59.7948579 74.068965 155.7386251 133.3703954 28.50463905 91.60509851 21.99926371 99.34981165 3.114143479 253.086929 235.9777948 160.6932297 66.28105606 165.3329275 5.856713661 267.8128246 17.74525566 58.19980824 179.7255816 44.15107933 38.93673047 185.0745828 172.7330103 90.54519031 74.01820768 199.5178533 86.84669767 29.67290279 138.8749355 108.0251437 151.2419043 279.2044995 142.2102176 8.832954969 109.8062992 73.77818649 33.06752612 103.4779196 141.354603 194.0722244 151.1385939 250.1540267 107.1369866 75.52391507 164.6798612 158.1238434 54.47839883 Fucose_2 15.1933839 6.684938797 30.37971405 8.359668291 7.294729091 28.66106458 23.69986585 6.685411959 23.90581326 4.577548457 6.627267425 8.84092479 32.09236883 11.87043686 23.9182975 66.39224265 91.31096782 2.928806057 97.0610748 3.692838241 64.04588989 31.81005688 10.13504238 14.78178161 8.581678253 18.3865764 10.89957734 22.386272 50.72164408 7.419386111 5.348803335 9.497590362 30.21708491 17.76374566 35.8932215 28.23086365 5.388854553 27.50826338 2.969488895 17.57707146 5.313809734 9.263015703 7.096881046 22.26608348 16.40369035 6.698376214 4.474523344 21.43958583 5.123408704 4.647961704 21.320077 19.49954893 46.55338737 17.5298232 13.22454781 6.219884104 8.657782154 5.860979427 20.67123963 3.321808049 4.841731661 3.346128257 14.26802404 12.85786696 10.02986527 10.32102899 16.33240382 2.321787819 32.74970732 3.792950882 14.50441795 9.803199372 9.248839307 8.093694115 7.902616142 17.94561466 3.308403577 11.46393956 20.08766662 3.900168962 3.516073872 3.091650839 15.74236741 7.35284892 16.47392837 7.82270745 2.585702874 9.982881571 3.177789555 6.003949278 3.797401299 8.149359227 4.046649525 16.01076171 12.99467157 3.627972192 3.682775604 4.890603582 3.65188331 3.5930855 Glutamine 2.810938233 2.925814839 6.323734869 4.776655537 4.39182446 28.57368437 18.75427569 1.769873588 3.2603408 2.064319091 8.754465353 3.262396775 17.48682174 8.953478867 7.617123589 64.63445899 81.98622116 5.069075663 61.65470642 2.248502529 14.75827073 43.95820034 4.203539364 7.386732671 13.23519106 7.154888976 18.92166732 0.422036368 17.23020884 9.239228303 2.574045062 9.414833719 39.20486054 12.07618244 29.13992213 17.32247401 7.813793074 49.33287777 8.217345801 5.983129939 10.44027185 7.822577118 11.51611641 12.94498018 6.975393574 10.47439623 5.34765862 16.1357148 41.65056848 0.452676511 6.774243924 11.83141448 15.1493169 24.66094448 10.28416384 15.00054839 10.72339778 1.492974361 3.125908977 1.588221872 5.672013989 3.437592611 13.13640296 5.182642818 4.844086928 5.947411944 8.856485819 3.879213848 18.90912357 11.19590351 7.546387446 12.17405747 2.994862773 10.81692204 10.54824216 5.169893143 6.685963371 2.950311858 12.11424616 8.581106757 6.079631474 10.48972114 28.54597206 10.92015901 5.633976885 6.73611589 3.729236311 5.354558708 3.337655289 2.719222907 6.490233495 4.690985578 3.339708657 5.194982929 4.352188401 1.243689635 1.403969043 1.903290813 10.49949271 2.368006933 Phosphoethanolamine 16.5530547 2.747758481 14.40239658 1.529510277 10.66308673 31.46434502 16.47402789 19.6673493 16.4804613 41.69309136 34.82512248 22.74170057 29.56629399 16.56337847 18.31968768 43.74209324 3.361852722 59.68083553 2.876123591 43.5234609 32.77612556 0.4019805 58.45447635 78.82703327 57.01736885 26.41358636 4.358141325 31.93115903 7.336749259 54.89408014 82.40414289 11.59919091 8.134460036 93.50335753 16.74900516 12.83123069 58.38010148 0.266732523 54.77733897 27.06988772 12.25541633 37.71990895 20.94114777 33.85106922 53.14188966 43.5807678 54.82860709 61.71525959 6.257149221 139.0776756 21.6131187 12.40579028 13.5665278 0.446986901 20.63072176 59.38513274 15.68905992 36.37743494 36.96099376 47.82952997 73.51840412 43.86101648 65.71832108 26.2541617 65.65982464 49.77930637 26.92606297 52.19278911 5.160678002 87.33575132 49.97907557 2.393693033 62.92170427 68.35962948 86.76705044 65.79244131 13.60511753 43.53132249 14.26888156 36.04675487 90.37846537 19.49860601 3.005375804 100.4969867 58.07257606 16.91599569 34.83264511 0.525149339 67.50713616 42.56919353 13.92989643 18.4263504 15.47711381 43.34964814 26.07106614 43.36417108 40.60925068 27.9457948 17.62704311 77.57903541 Shikimic acid 0.607082621 1.038243173 1.187654817 0.867113432 1.802057582 12.71565827 3.547570418 2.288155884 1.759926143 0.659386422 0.571677263 0.572133627 0.754043307 2.188486927 1.68157983 2.391195372 1.34626194 5.834711734 3.636199727 0.593872618 2.500659308 2.089976885 1.397469128 1.848856737 1.303362369 1.107530711 2.546099132 2.052222177 3.090199433 3.606085332 2.259765241 4.823985974 2.050744949 3.624838517 3.28843554 2.14196188 3.232484244 1.480115924 1.031619785 2.197831332 2.368952268 2.489944763 1.572729147 1.517697035 3.007054956 3.213436407 1.615879888 0.629460201 1.523738597 1.521596647 1.63318352 7.705561203 4.415492501 1.623236224 2.214013159 4.11323396 3.327923011 3.098852735 1.65584968 0.811906978 0.650997993 0.45502943 11.86296052 0.683343105 1.580302967 1.224680688 1.010324627 1.479802162 2.961262442 0.506840482 1.610884941 2.401460546 1.080355606 0.634532674 2.677763523 1.46293749 1.459643956 2.182992017 3.813841225 1.1751465 3.923314616 1.878949172 1.989736579 2.547399694 4.230326424 2.347016668 1.74921377 1.493149155 0.810623206 1.967743883 1.355830489 1.680695423 0.923262165 0.958193281 1.946788705 2.182822 1.150480769 0.5877006 1.192255458 1.15278639 Hypoxanthine 0.548996955 1.290833192 0.410851463 1.849925365 1.006452343 2.907022211 6.057278246 0.906269601 1.038143121 1.259164311 1.513720797 1.18981151 3.690963629 2.230789617 3.595038096 3.016120225 1.577747815 2.233092483 9.366987924 1.185806833 7.761296841 4.747745195 1.137010253 3.164527535 2.52666351 1.211457879 2.893327469 1.522031956 1.391409643 3.30062779 1.73557121 4.730004361 1.128433468 1.382156034 1.698484195 3.653161979 2.512620174 2.608769511 3.864576875 2.396574697 1.223318167 0.892740318 2.996269434 0.732818794 0.891432601 4.301062218 1.131454465 0.622461111 1.000765105 0.830510506 0.510144464 2.02517909 4.863822924 4.916281768 7.360412221 2.440308526 2.828717827 1.69038261 2.512573449 0.842585677 4.066213917 2.818584481 6.947318368 1.104491458 4.885960099 4.943686649 3.127129392 3.647049205 1.920871361 8.613125505 8.586924147 2.106606778 3.962452332 8.6332586 2.413973848 0.890978297 3.81916453 2.265240141 2.229889919 4.940675775 4.235990093 2.665109846 1.850912087 3.95545866 2.024636897 4.136394309 3.02756083 4.641655869 1.818119771 3.437563076 2.537534306 1.057443909 1.617094627 1.077094606 1.581993373 2.127396112 1.229632735 1.745251645 2.129529325 1.234827058 Ornithine 21.96259795 9.854663701 33.75690725 16.84523478 34.70592248 114.3051709 62.45654343 10.24993916 45.58573611 10.76962655 23.14440127 16.55076957 26.57104988 21.14139429 29.92126494 96.83789156 145.9720513 14.38830937 75.62602661 4.794662632 104.1794198 50.4980161 46.36617672 14.32476509 40.58661563 39.24166782 78.36787132 26.09051333 94.67955299 52.70388186 7.419159449 53.45341821 168.0765074 51.44436714 82.52600319 65.265345 10.91325896 50.57384315 22.81290726 20.37956367 50.27929625 41.55191091 36.93953507 106.0348929 51.74965821 56.30979767 36.21844322 56.16086039 52.13145688 8.089027472 59.4035293 68.8837492 45.71958413 49.18247362 64.74661538 37.62948351 46.520454 9.666549722 30.25421664 9.151959266 12.96060018 4.454321678 47.34553276 43.01876193 22.14620779 18.00534705 65.55947935 8.158141121 92.82430614 6.57692428 38.43270684 59.858874 15.69892595 13.39248049 32.64460507 40.436918 29.00003775 16.82554578 69.89601082 29.49195774 6.298122996 67.54367545 107.9520127 22.59928211 27.87433298 27.69875343 4.251533997 29.41320064 25.20519703 16.71606503 35.07501355 33.22546747 22.85434176 60.54844423 68.88117341 29.53475632 18.10945224 19.14784571 32.06974872 9.777845548 Citric acid 8.932565113 5.18474779 4.620462922 1.85528924 5.873969064 17.82307304 23.44645515 26.16371362 6.387451776 22.00662619 3.551928308 11.48622263 8.755908827 6.910915381 4.457618497 2.097440539 0.705728906 56.20287833 0.612285118 9.737906117 40.33755237 0.811521257 7.520206308 41.47680068 6.156351844 23.77610226 8.289589779 28.55295486 3.15134881 24.65633858 44.262455 18.92970173 1.946385414 40.65487101 8.985461652 8.375199806 18.60024733 0.937307559 15.15710691 25.68587513 26.70533891 34.38735751 11.64204387 27.34363834 38.75855812 7.028379712 6.230642443 1.097646982 0.857508786 69.76517606 29.35068429 34.92628364 5.07161494 7.385871731 12.94588754 21.82840449 28.84456509 21.45911082 15.83124393 30.95864224 11.48760611 23.70271606 43.80998273 25.36540647 11.18546973 8.377277257 13.38834543 46.41779967 2.151811874 24.06454279 54.71318398 3.702713873 12.10813126 27.51325205 14.23370394 33.73175859 40.77445588 47.62503971 20.72067011 29.76321607 54.18399102 13.73938895 1.735671261 43.44116036 27.72185032 13.82174536 15.73325435 2.144165608 23.98586785 32.29607194 17.3261181 32.04389577 10.72684943 27.52604834 32.02338691 5.362825289 7.694972349 2.844076167 3.781590448 41.25205214 Cadaverine 103.9602276 3.106585778 6.057016273 6.619049244 45.39631388 88.06881825 45.43254704 11.16490176 74.40671926 57.26902949 16.13616295 24.5520204 6.710707702 40.1187872 13.55059206 69.67829975 42.97369091 4.947550975 65.13782078 4.132224639 29.4837373 77.00160867 64.60250008 23.56281157 89.72994419 29.74596975 54.24596301 5.201063651 62.66092923 45.81748147 38.9901514 67.66522094 10.25052167 197.7353396 54.60730028 71.15296527 11.10289067 15.25565405 69.45455995 14.33927797 15.01869072 72.84410529 41.45167245 37.14887105 30.09662729 50.03293692 17.10466978 61.99617166 144.289099 23.80788736 125.1170455 8.087385309 6.521907643 13.81849788 62.41753897 56.39566235 36.2319126 11.18792386 31.0972334 9.817423392 10.77144805 2.154722904 115.9694901 24.64662144 11.59939632 27.73212664 22.4605635 2.358266794 48.3675371 4.197531228 19.90092393 82.72271846 48.83666718 16.6936836 72.50613585 28.93109336 26.23035613 5.072132346 35.66804448 10.74778091 20.84744679 29.05460408 3.966518369 109.7024595 44.97450203 49.86899337 3.684391862 28.43552555 63.58258559 5.081342125 11.3335024 24.5046616 21.21716062 24.13383661 32.60227439 37.05109404 7.940823152 50.9431786 92.39741118 10.2611078 Caffeine 2.155968935 1.63320544 0.317383483 0.623182195 2.768826452 0.444607582 2.848784802 5.913334207 2.874887773 1.443089163 0.552323836 4.727339331 8.12327423 1.324876477 0.677280569 1.596533337 0.40777335 16.06385391 1.695316168 0.602933526 2.297052088 3.265194785 3.798733341 9.155261855 6.633644669 6.129185174 1.394589384 10.71837322 6.202415254 6.039397668 4.212742901 0.960945489 2.858698118 0.500847058 7.381032605 4.143074041 6.413648255 1.806460094 2.326803059 3.045745163 3.004149898 2.489316128 7.136798758 2.778614364 7.241359808 1.608944585 1.399314435 2.180151073 2.869319903 3.097514474 2.470811358 7.401941175 0.3226152 1.562985024 4.616390123 0.405344366 1.870656929 6.099199945 2.684621309 0.786621019 0.470809703 6.444225358 3.386127034 5.076820639 0.931506437 1.319175125 0.527471776 14.42955569 2.067628513 1.271804684 2.013006613 2.712914452 2.893471768 4.214742649 4.650355229 4.870746899 1.296106916 9.494512741 6.074650411 3.619227882 3.334188259 0.542619815 1.812940222 0.505901502 6.934074876 3.607837451 4.299181224 1.747331701 2.712310522 1.818427703 1.889681821 2.951093688 4.199254842 2.587833179 4.302647491 1.068915617 0.898759843 2.40764232 2.305711444 1.489766515 1,5-Anhydrosorbitol 2.223670789 0.453904633 1.951122241 1.389910573 2.586404736 2.414634135 2.413815424 3.636569143 1.590886551 4.625551789 2.870051394 3.205209143 0.869302229 4.739933015 1.895564703 4.057357457 1.187576192 3.994589788 2.24001393 1.768544903 5.601136351 1.395333992 2.281613844 5.959170318 0.768636989 6.136039052 2.304207505 3.042375767 3.275411487 3.905155221 5.914664745 3.073660962 1.680530471 4.580126199 4.039878256 0.398691457 8.045769731 1.83007437 2.120136474 5.067025933 3.013482966 3.775031917 6.060169237 4.246596971 3.325841898 4.180146664 2.529230065 1.919418623 3.559313038 11.83103258 3.737418373 1.969502348 2.537915607 3.750806062 6.041274824 4.971906412 1.942129037 5.110272 4.253754606 5.01273166 3.934914507 1.402300604 12.73816855 4.740468524 2.661348899 6.587035069 4.913714591 4.409855689 2.895243646 4.888537267 8.166793773 3.126073424 2.717049233 6.574429933 0.80149392 8.2531359 4.90083742 3.324256785 4.394238683 5.716002479 7.384479624 5.813886443 1.818890229 5.588903232 4.779285877 0.594568763 6.778098254 2.863852941 2.703659388 5.831596618 3.356269848 2.925860317 4.131430257 3.865598244 2.596151702 3.286635398 2.174785477 2.494958114 4.345973344 9.707853577 Adenine 0.884592228 0.184088759 0.459070458 0.446619002 0.624696314 0.741012636 1.792712522 0.374698016 0.667655369 1.098977369 1.189484612 0.560683235 0.842024945 0.852878487 0.74885482 0.966589375 0.697931649 0.572509524 2.163583896 0.57169368 0.920523329 1.406561779 0.701904598 1.181287529 0.935523452 0.928071011 1.647701087 0.993417338 1.168959186 1.168557145 0.821517726 1.822241856 1.065887002 1.15903909 1.199752283 1.653198048 1.657666525 1.780605982 1.059185712 1.561431026 1.781380735 0.706271453 2.828701196 0.732818794 0.843002531 2.440498123 1.300213428 1.286458877 1.723945728 0.776551466 0.569045479 0.588562326 0.802040641 0.522503539 0.992488658 0.797723772 1.138294909 0.372374716 0.771321272 0.748991677 1.51525395 0.524487323 2.055729125 0.73496368 1.598678583 1.602014422 0.934724457 0.530217668 1.77987676 1.278454431 1.569460566 1.074956307 0.597681925 2.397795538 0.880187858 0.698359014 1.629897607 1.11994118 1.013844242 1.095069458 2.383197235 0.64318152 1.073949297 2.505408975 1.422916037 1.323139714 1.264613448 1.558280298 0.723571177 1.279098577 1.744431222 0.717303168 1.4141426 0.84953757 0.8932317 1.490882252 0.916496448 1.184060217 2.258247633 0.358010577 Fructose 0.364249572 0.125675013 0.363971884 0.104220364 0.459900377 0.741012636 0.336385887 0.374698016 0.182207091 1.098977369 0.331394301 71.8531391 0.939429645 0.325605677 0.17294036 0.570353436 0.144751047 0.572509524 0.352017477 0.169046783 0.259526538 0.309101932 0.27645649 1.475380872 0.461182193 0.874219114 0.247501665 0.703393946 0.24498949 0.79845656 0.821517726 0.343902274 0.223176178 0.850784641 0.374423357 0.239214874 0.863008395 67.34481056 2.786442832 0.774888353 0.514691252 0.294672669 0.538458349 0.732818794 0.498936157 0.239911813 0.384708881 0.376446374 0.169093861 0.897385916 0.195988294 0.267333905 0.219597582 0.385148366 0.284022624 0.167074233 0.298796438 0.372374716 0.133163978 0.748991677 0.810244667 0.47757077 0.608810778 11.51994978 0.39127389 0.365917119 0.185294535 0.530217668 0.39147768 0.304104289 0.282775867 0.16236441 0.451064188 1.182338825 0.378643952 0.438888269 0.186572528 0.514565344 0.440371162 0.441731258 2.383197235 0.187223907 0.158432471 1.281471765 0.410488125 0.247297345 0.525520881 2.936742006 1.440774158 0.478332203 0.296671976 0.388313539 0.244559802 0.407866785 0.243803688 0.17819537 0.236698463 0.302340007 0.127865869 0.888427043 Galactose 4.359630282 4.618137806 11.21790465 13.12387297 5.678913842 39.81786939 17.60024784 10.31618577 7.800164086 5.542010996 5.016426005 15.84148856 21.34988023 8.175203153 14.15205558 24.12211756 26.869307 9.499994044 20.98502905 6.604860662 23.76598702 19.05969869 10.73646425 15.5432868 18.53903224 22.85194775 12.10738547 12.14271783 19.73746394 13.67277014 13.21762873 8.557609155 21.25627569 35.28028554 12.96503279 18.61793419 6.383040223 16.70716406 15.08904867 20.12180481 10.56009197 24.08402942 4.351748586 24.7829936 19.87562075 8.640663869 5.97478539 20.87445838 3.387378401 6.475084817 4.82847214 14.57611386 24.39651838 28.26274365 11.79966311 10.60422385 8.859911968 10.55478754 10.93851529 5.035381168 5.3032005 3.882077278 15.94106238 21.97059822 9.254287546 10.74514157 23.13439325 11.18335105 10.58875092 11.46286652 16.82937191 12.80330399 16.00173177 14.6964784 15.23887097 23.59652934 5.325576 10.09000892 10.52264919 14.30283407 14.10357058 3.89189075 14.23558212 12.99772114 10.56268044 7.382056555 5.354146875 9.921791627 14.81380415 7.445298138 5.545471697 17.34532986 2.30062297 16.71986259 14.56892824 3.581926509 3.383588747 9.32919676 4.460097894 6.401581812 Glucose 8.651170177 10.68428635 1.141707006 8.526309706 4.961554835 4.539621251 10.53641331 9.88992931 3.984650428 24.99777883 3.033804364 25.73449851 2.741416591 6.643866628 31.3349025 2.139144782 1.87018353 50.51869844 5.612679293 27.225052 22.94878986 12.57180742 6.157902446 30.52276868 8.540971239 4.323677923 4.419587739 3.234036549 9.238521008 24.32596919 35.65281779 29.70748894 8.2824506 18.87590598 2.676777543 5.751618646 12.7101575 20.17823861 113.7067503 9.220427503 2.612847296 7.065229069 8.526452067 4.702703388 21.18403093 5.020375413 3.674944407 18.31717411 5.108889177 25.24751938 3.499566979 7.364657006 19.20885051 27.46475298 17.28970683 11.24841754 11.54085703 19.89940691 8.851960036 35.23628351 17.67012847 18.74041191 23.04495154 5.911500162 27.82226657 19.00245656 2.420292507 70.92205661 9.681462247 67.93000514 64.22875541 3.492523402 62.05020101 61.70686591 11.63427275 3.787289763 3.115661717 4.55534408 8.483083475 81.17451493 56.62362236 18.34156227 6.213727997 26.66695831 12.51835533 12.17856991 18.4878246 13.0936606 89.37780192 13.34508579 3.245037635 5.931626308 5.221384383 1.238675112 7.795281608 3.799267837 2.5869564 4.450977025 7.713619352 27.52322004 Lysine 11.63374281 7.018463524 27.74368408 17.33023467 36.45393107 74.33969182 45.9163148 6.524241853 30.52012501 9.868816777 23.79305038 10.60415649 35.51343613 30.81688421 20.68611134 82.48880294 66.30914234 12.3668164 94.7877741 6.110928503 62.07383424 74.98327729 57.18373487 18.59630079 88.32622858 28.85482575 47.48032349 47.3217562 59.17234422 35.95073019 10.41842209 43.93772483 56.98879019 48.85464009 74.62986389 44.24263152 10.96227783 39.62731446 26.79210856 15.65795197 18.8080536 26.06399401 70.31835277 56.86544863 26.23925207 69.56793865 27.14444309 51.30254357 110.916915 9.48628897 41.72940947 43.13379098 51.33379835 43.4910318 70.64301594 40.79057255 25.38560192 9.317212589 31.52786795 12.12359873 13.88014802 8.341212869 122.0965136 55.61053112 21.55259091 16.2915669 32.02571445 7.388972025 52.17695943 13.97168636 32.65051813 96.52291395 38.29063551 27.18388786 69.65303988 29.36401275 27.809307 50.12352203 50.66388948 36.90201726 11.2273375 39.6275425 44.36953003 39.96409397 39.7776129 36.68619841 5.68403385 33.60882027 25.65475557 11.8323315 16.36585025 18.80472352 48.38931982 33.5341545 37.7969183 62.80622678 13.25441961 15.76067014 61.97416568 15.97372326 Histidine 2.314878882 0.925839441 5.138758885 2.734658987 6.86676907 8.494376048 13.03571561 1.926547318 6.678108527 3.598139826 10.51995745 21.00825276 7.864685582 5.564522881 5.040542805 29.5579052 53.71313781 4.971367371 30.51546572 2.003362154 33.01717381 29.09312553 12.18811885 7.711066974 18.96528757 10.60420791 11.88588798 9.47015846 28.85773669 10.44789991 2.88490737 13.54149593 20.42832497 10.04663892 18.06477876 19.77841339 5.279540156 34.15312218 18.68891996 7.24886357 7.755916785 8.254527961 24.07296512 16.62384777 8.752271542 12.4076632 13.16914923 49.00481433 33.33336003 6.761659227 11.75616183 12.53546505 16.15823603 17.55116779 20.22881839 6.276021046 11.51547128 2.228290299 10.38977317 2.685944075 10.30734268 2.849225421 21.5509485 63.77079981 4.683458699 8.000587538 20.58538281 2.241053342 16.23674034 5.178287834 26.95571305 33.78668282 11.42349588 13.12549588 22.69829695 12.00608704 8.783784879 8.235680083 21.81231742 8.826992044 2.156316858 14.01450325 17.30424437 9.649702125 6.990667505 10.96186697 1.579085143 13.06047557 13.74178455 5.069249886 4.80078548 7.126770505 11.26853309 11.31983687 6.910761827 5.760272241 3.525039748 6.280787123 13.62323883 3.720034945 Tyrosine 36.17678186 11.49483992 39.25824037 22.45123429 49.45824082 56.29561917 73.97780492 20.5464408 40.54170936 40.97550309 96.0676731 84.84637483 154.0297615 53.38490024 71.28560153 185.0662752 183.9465428 36.70839469 170.4555922 25.34944413 160.641183 107.9841873 123.831202 54.67773607 127.7742776 87.61521869 83.26391627 69.22701928 108.2598104 61.06608548 28.00718233 85.513859 75.18630564 99.17320837 122.3767298 88.64773778 32.73011118 73.6686368 56.55126609 52.50420309 47.53908002 61.0466689 181.7866977 108.9032043 55.6533347 73.76969657 89.21706711 146.8403815 111.7648193 55.34797239 66.95007163 55.70803727 69.30963478 87.58764895 107.786495 29.28744477 46.35527933 30.17575747 50.06418717 41.29304964 90.45625402 65.63595127 144.7536688 222.7814983 56.0217613 60.19752295 94.12344718 26.05758262 107.33297 42.39821998 96.82507302 111.6032164 114.3427483 58.48626478 132.4618316 92.56729416 51.76711023 53.76960856 68.85187242 41.62507855 31.9169213 47.34521149 54.89974501 98.88126659 77.41411974 63.75853118 20.229611 48.79617574 62.69686574 44.52017665 38.32107965 48.29208376 112.1223216 95.8650092 45.79660493 57.02856267 44.18548042 93.54927104 76.87851823 51.99242421 Paraxanthine 1.742278555 1.270591137 0.533320722 0.540750835 4.22004953 0.94885186 3.838028419 4.453710576 0.873719442 2.663393634 0.48675195 5.105202264 11.72685136 1.751862738 1.255639252 5.14778197 1.502901873 11.61659992 4.578592754 0.940486142 1.815509247 2.240088211 3.145558807 11.94026533 5.155524994 5.791526784 3.86544801 8.767664858 4.705300813 6.489216156 5.396517085 1.281572457 1.331741945 1.255276353 4.973140955 3.104498743 13.37225754 1.308064487 1.412611009 3.365991022 3.416314652 3.336401827 5.972580012 3.581783762 6.051496861 2.627015163 4.525510095 3.252221941 5.491356945 4.101007765 5.118273497 10.96760516 0.801232522 2.89121327 11.81429596 0.923051723 4.268868849 6.4204352 1.121382737 2.480061242 0.688286122 13.71338736 5.47895663 8.40005256 1.652802164 6.063041754 2.221459118 14.78430666 6.934165846 2.365931369 2.766188964 4.63354254 3.954796053 8.549102872 7.152108301 7.150437902 4.156388156 8.961093723 6.507279734 5.385728852 5.054284695 0.914790986 1.594601994 1.134588117 8.9151453 3.742828828 11.52516341 1.839836802 1.223234202 2.434136914 4.453877049 6.204796662 5.70111289 3.295367849 4.946029171 1.965879829 3.321289712 4.296130567 5.711683115 1.69152741 Indoleacetic acid 1.561610767 1.297334779 4.035137897 0.298098034 0.635801574 0.856136359 1.88349186 0.634988238 1.500706189 0.659386422 1.923589269 1.344198817 1.069567085 1.531805397 10.83376818 7.615541588 2.497052066 0.954182541 5.913443025 0.281744638 1.625881857 5.759951074 1.957680559 0.708772517 5.535539121 3.375604779 1.234868309 1.203535177 10.17627545 2.91647437 0.750538595 6.18523371 6.478818297 4.291886739 6.50458241 13.08333128 2.546910375 4.144881345 4.097407729 1.114351442 1.684069776 4.778962055 4.284548984 6.695267001 2.850721627 4.643387586 4.162550089 7.441013679 13.58337747 0.452676511 1.759556772 2.607610559 3.698655722 0.401866047 0.704103446 0.66228226 1.19351249 0.627079021 1.197765595 0.449395006 1.162033678 0.286542462 1.445103034 1.398917593 4.202894101 2.459489963 1.409869056 0.883696113 3.428279655 0.506840482 0.636365613 2.316849205 0.9282691 0.469926188 2.981917176 2.160172949 0.578076322 0.785679533 4.77512752 1.059236218 1.429918341 5.486049893 3.401565163 2.356344717 3.860558721 3.887778045 1.224533722 2.234045406 3.715361366 0.474429012 1.513185305 2.295026048 1.657724163 3.968837484 1.502415849 2.138344436 1.571677794 4.539889174 7.090043083 0.392951796 N-Acetylornithine 1.651070462 5.86982742 3.339456596 4.991627408 5.659148517 16.04962232 17.10266583 2.356101124 8.101656086 2.792809209 3.611579282 3.575545695 47.38044314 6.922428797 19.26790815 54.27930452 26.0683898 2.198741912 96.3922416 1.812181512 97.53671694 34.48600198 4.342357383 2.843217327 16.79896108 11.07306911 22.68705866 33.5450261 19.89791573 6.58362566 4.494687785 11.83089851 18.61703126 5.550882692 21.39175494 17.87783526 4.6775055 30.30613908 3.963731151 7.028547313 7.438592472 8.928739027 24.07698561 7.255609564 6.00719133 11.89636314 14.3164024 14.6608365 20.62841389 1.434441329 5.810713206 35.63090452 34.56817297 40.11493822 33.38815461 3.457901988 5.438860084 4.234545968 11.42468809 1.55059253 4.433746804 1.560472043 11.30883606 10.12052857 7.126359544 9.390779857 7.950173191 0.847782703 47.05279847 1.097938125 27.1729948 15.51512735 3.057644258 3.170848691 16.32481116 9.441224 7.872216382 22.20435907 11.32438629 4.316951238 3.377276465 9.897075092 17.20877379 4.583362492 10.79200647 8.819678453 2.075737411 15.07128163 4.0828543 6.591570822 8.047405365 5.839932316 16.3260298 5.660081582 6.852508999 11.41573709 6.732587959 4.809286214 16.27527924 1.688624769 Xanthine 0.364249572 0.334194994 0.449345129 0.599697873 0.848686341 1.459261364 3.236660156 0.876393679 0.314173613 1.098977369 0.901127384 0.625397248 2.605327744 1.820943238 1.607284652 3.101627612 2.767910225 2.032637815 10.127402 0.561821348 5.89284418 4.39234875 2.415345064 2.72811267 1.983083431 1.284752409 2.179796667 1.432110074 0.625147848 1.726199207 0.821517726 2.16047662 1.059697282 2.069278286 1.194660125 1.879463424 1.630970798 2.102598471 1.711060191 1.031159429 0.769017356 0.476191033 3.327816189 0.732818794 0.7244553 5.626872477 1.199265817 0.816636795 1.966989971 0.754460852 0.306473428 1.919314863 4.863822924 5.618660807 8.77448134 1.425789229 1.896520749 0.830048067 1.113925554 0.748991677 3.247833658 1.412845367 7.250929557 0.481456293 2.509010819 3.137695388 3.019905622 2.191566359 1.572988635 2.401126372 5.402915853 2.88572214 4.390985186 5.209564668 2.430426802 0.899404952 2.539625255 2.109059268 1.20767872 2.33262375 2.383197235 2.346110264 1.831222972 4.496138095 3.365345846 2.574002657 1.905188367 4.805132679 1.431462175 1.775263005 1.335103007 0.61681573 2.075236657 0.669554115 0.769574469 3.163381224 1.462417783 2.532545024 4.153697175 0.956995077 N-Acetyl-D-galactosamine 0.364249572 0.341199282 0.569019085 0.957076451 0.384048399 1.659749743 0.861327277 0.782769135 0.472523722 1.098977369 0.331394301 2.617508129 0.371962957 0.820734695 1.231612071 0.781612348 1.203209305 0.572509524 1.388694865 0.481445238 2.224107829 0.751586109 0.27645649 1.614489291 1.605159997 0.884849618 0.247501665 0.703393946 0.893264346 1.324288113 0.821517726 0.423247406 1.160550753 5.69258173 1.32665684 0.445258619 0.863008395 0.753576975 0.194674627 1.568250044 0.514691252 2.745249163 0.538458349 0.732818794 2.506655253 0.710215739 0.384708881 0.800643548 0.169093861 0.754460852 0.294870921 1.018577824 3.27073909 4.999768857 0.931139771 0.70001876 0.875927733 0.828856467 1.141019985 0.748991677 0.282485822 0.47757077 1.510908149 2.246754068 0.512985944 1.020996583 2.622337668 0.530217668 0.694324813 0.304104289 1.625318065 1.56597226 0.543377034 0.755511258 1.253362559 0.777850457 0.186572528 1.178642795 0.647621621 0.441731258 2.383197235 0.187223907 1.122171403 1.830258595 1.946151568 0.247297345 0.525520881 0.383353413 0.22528993 0.478332203 0.479263689 2.406027391 0.244559802 0.407866785 1.641481473 0.290159084 0.236698463 0.432273649 0.245672956 0.342292505 Uric acid 96.60607732 25.09448495 34.94153382 44.62413073 166.689282 51.64703942 82.72886135 109.8961303 34.72585337 281.9305993 97.51971037 117.6324492 98.93044224 78.94426866 69.72752418 141.4599717 20.43560545 218.1787997 71.96594602 80.18096275 160.0854501 29.85400915 167.6367282 285.5776776 45.24947506 203.6769678 114.281617 298.9551444 85.4226741 121.1147457 247.6614374 93.53310978 64.99789759 133.9626839 200.5744988 110.1037172 285.0528235 14.54572189 142.8223914 141.3069042 84.99130952 89.50081186 281.6371218 101.3925738 118.1434252 133.4988326 112.3604352 89.19326112 126.9621638 273.7937225 105.1168843 99.33935447 38.85282045 89.63277866 218.7952607 60.21408825 55.52216281 144.1212289 59.20086954 205.1294066 138.5461131 108.2254833 251.9516773 130.6268103 117.3489009 113.2039256 48.04519286 235.8845085 76.99545423 235.0176334 175.6677812 55.4449001 174.0242061 188.9451845 60.37221761 212.2092896 146.008576 305.5635562 93.54819299 94.39669765 399.4738084 65.17452916 50.9068032 164.754529 262.5195255 113.4332478 173.4099789 38.25301295 202.8086982 122.8533123 81.13385213 59.8157054 158.6349873 86.33091101 63.54973936 119.8001768 91.41244141 86.80587952 131.5917438 156.9575984 Myo-inositol 7.82213815 2.290301434 6.786415928 2.870895848 3.369019877 10.87320445 8.385427397 11.86313902 4.39182254 8.517338367 7.829654322 6.529489496 9.625806197 5.261579358 6.345343237 8.718468248 3.544123241 10.53356457 6.542456014 5.376183565 13.92487911 4.328520874 9.139651567 17.36738375 8.273485566 9.192588823 6.642086693 10.78533632 5.220562708 10.32308518 15.8245345 7.441384911 5.460241528 12.28294495 11.12127233 8.509670461 11.22900496 5.172486311 6.063984857 8.892618734 5.704700583 11.82187458 10.24248293 12.85270363 13.33729525 9.683531732 8.852510407 4.133976436 6.056716631 15.61420108 8.89520311 8.80277084 8.041628317 5.735785898 6.900113796 10.82297972 6.529730022 11.61342404 6.584017692 9.122718631 8.664329805 7.478681852 14.50435517 7.382371801 10.805707 7.575245478 7.532741663 9.310763635 6.863261408 11.05009564 15.67751265 6.828007947 12.47371857 11.88561661 8.548846605 10.50157806 10.39119428 10.85230661 5.672603755 8.402788683 21.23905376 5.190955061 3.979743613 11.25099668 13.01564801 7.691211209 9.101180827 6.871099618 6.403881271 9.758436138 4.969769838 8.06206196 6.130168607 11.79753045 8.686627893 7.21032637 7.343396232 5.34319448 5.640385107 12.26820151 Arabinose 0.364249572 0.125675013 0.363971884 0.228339871 0.305292752 0.741012636 0.795395643 0.374698016 0.764249422 1.098977369 0.623021287 0.402050278 0.801356995 0.325605677 0.353167275 1.345304056 0.574796759 0.572509524 1.611395201 0.169046783 1.916966822 0.479352497 0.461571756 1.181287529 2.384127467 0.944436393 1.650143103 1.057454323 3.893046325 0.79845656 0.821517726 1.986324509 1.690442679 0.680214424 1.150228554 2.36873758 0.863008395 2.815858389 1.736341936 1.131956905 0.514691252 0.544712251 1.591682881 0.732818794 0.498936157 1.810508894 1.337863604 0.833872872 1.76385188 0.754460852 0.417167617 0.394014532 0.418359745 1.204044579 0.98962571 0.653148869 0.37093785 0.372374716 1.025859777 0.748991677 0.89898288 0.47757077 1.276165417 0.696688912 1.808730882 1.532812176 1.391043131 0.530217668 1.877276406 1.209199748 2.327265005 1.179259203 0.922253452 1.284112059 1.68624702 0.628277335 1.05525422 0.760239422 1.881170584 0.974777202 2.383197235 0.899154046 1.717794194 0.77115313 0.410488125 1.294914844 0.525520881 1.420761553 0.965322291 0.63193424 1.655904304 0.534106348 0.961935222 0.40962877 0.427664176 0.311514017 0.657201172 0.938269885 1.686533761 0.342292505 Tryptophan 0.607082621 0.822216204 0.551257257 0.867502522 0.486593753 2.198139883 3.25935499 0.624496693 1.390021454 1.275341258 0.88239256 0.780492163 2.899525646 0.879968879 1.431761715 6.027860135 5.921630242 0.954182541 9.998704407 0.590311366 7.43200957 7.727612645 1.065868783 0.963552611 2.75553286 1.771797362 1.475175926 1.709641189 6.547621779 3.769864742 0.492910636 2.201469771 2.88523167 1.080809413 2.670786769 3.411778223 1.438347325 4.495383752 2.810271006 0.989005502 1.224416175 0.8367918 4.670803107 1.352724868 0.986163946 2.218666064 2.280862012 3.089869221 7.004363718 0.811317022 1.054417022 3.025293052 1.13210459 3.088177955 1.204755806 0.860009046 1.079252733 0.620624526 1.084878052 0.635744136 0.547871836 0.382820729 1.728065031 1.222966974 0.758522191 1.238673359 0.837481885 0.883696113 2.116610201 0.997299879 1.689547649 2.005551169 0.714494862 0.881480209 1.524293901 1.044413636 0.648675366 0.694045736 2.337169681 3.743902112 1.429918341 2.325231054 1.970615419 1.52905486 1.283678465 1.557181921 0.875868135 1.320616521 1.196860261 0.628490248 1.223396119 0.906043684 1.73774413 0.896132271 0.77139487 0.673949144 1.244781436 1.346598205 2.788191989 1.143968935 Spermidine 0.607082621 0.348739782 1.507542427 0.580132237 0.724847416 2.511736431 1.79298163 0.624496693 3.363348542 0.659386422 0.927197069 0.409898299 2.158178674 0.760302281 0.705319966 3.453695381 1.460248565 0.954182541 4.765584437 0.281744638 2.009496684 1.557155674 1.005711851 1.219655747 1.57527539 2.038818848 5.542255293 2.750439143 6.215938674 1.563697328 0.492910636 2.751878482 3.366081973 1.535663325 1.986540565 4.08451424 1.438347325 0.423969042 0.982873258 1.71950825 5.180813514 1.113391212 3.67013211 2.76653751 1.747873145 2.449902666 2.83381691 2.124125648 1.823463102 0.452676511 2.237245575 2.550080302 2.438938585 1.984642104 1.541583916 1.71302325 2.282661361 0.620624526 1.862555684 0.449395006 0.638568617 0.671884765 1.892804735 1.053311546 1.16928057 1.708920767 3.056569234 0.883696113 5.14614635 0.711036375 1.605259947 1.511184014 0.4541267 2.031230428 2.042923567 2.443378772 2.10493614 1.740795142 5.760072104 1.185818728 1.429918341 2.017824377 2.556069105 2.058048462 1.002247807 3.090095729 0.875868135 1.971043018 0.731741692 1.233178686 6.033516877 1.447923949 2.439532938 1.906206208 1.787568643 1.475856818 1.630820849 1.139846014 1.581274577 0.488629397 Fructose 6-phosphate 0.364249572 0.275513142 0.363971884 0.760197235 0.410385184 0.741012636 1.048716642 0.374698016 0.763374828 1.098977369 1.018396781 0.784737814 1.206945404 0.325605677 1.218376369 1.929437231 2.849511216 0.572509524 2.658098047 0.169046783 3.476409885 1.998835568 1.110175543 1.181287529 2.246879646 0.91394363 1.176127914 0.889427577 1.951553613 0.79845656 0.821517726 2.836616003 2.384340528 1.273697228 1.76188655 1.025115475 0.863008395 6.402892468 3.787329982 1.103812961 0.96171776 0.799780913 1.338104896 0.732818794 0.498936157 0.888633357 1.339607617 4.673233414 1.990031828 0.754460852 0.549394386 0.926614961 0.907342073 4.508708068 2.145529624 0.903982984 0.540271767 0.372374716 1.115559033 0.748991677 1.289792599 0.47757077 1.044712941 1.31884275 1.644195195 1.073864288 1.226353349 0.530217668 1.147687284 1.473243365 2.099692569 0.857855607 1.116777618 1.33378889 1.911390333 0.72005765 0.645839464 0.731917746 1.074624887 0.643938159 2.383197235 1.081495153 1.854428001 1.151529778 0.410488125 0.589622816 0.525520881 2.715891974 1.575767884 0.5498907 1.252351303 0.609551578 0.754157214 0.559854264 0.538253529 0.423050063 0.626335693 1.167758044 1.176843359 0.342292505 N-Acetylneuraminate 1.121985816 0.724491314 7.844263813 3.101625839 3.764682951 5.905692866 11.69994967 2.30584163 7.545851576 2.318930168 9.15973849 8.364704277 16.73357196 5.419328797 4.119900561 20.99220042 31.49848409 0.572509524 13.38702751 1.217542549 9.602135879 14.13845363 6.988082856 6.941245518 10.80076399 6.171707192 9.529474122 7.789215744 20.5387429 3.015227477 3.338253712 7.861165783 8.767412954 6.927370764 13.27056225 7.202090063 2.423787844 20.03776886 3.689733103 14.62927219 1.968179346 7.336406504 3.456328248 10.69141582 4.312005843 3.122346689 9.554014227 22.65333921 5.305849706 2.224150592 5.835120282 6.361049881 21.16024732 14.13728212 6.615636735 2.872473875 7.534594393 6.104860041 10.86128018 2.245177452 9.589828688 2.522643426 9.487395836 13.7539246 6.116862346 11.95670779 12.61450604 0.530217668 12.24786464 2.223286184 5.262072978 19.6834504 13.8426065 8.440297758 12.59649938 11.51656862 3.494030804 6.466645594 8.639651339 1.670309571 3.063838365 3.851120872 12.10553355 4.889207012 11.36570468 3.426617956 1.471178189 13.67523923 4.747009012 6.123111396 3.491314932 10.27597164 3.503791981 17.42028406 4.666532623 2.218432563 6.100192785 14.53607218 5.292555846 3.155443995 Lactose 0.879152768 1.090993165 0.363971884 0.104220364 0.191030839 0.820567753 0.336385887 2.991189281 0.182207091 1.098977369 0.331394301 0.402050278 0.371962957 0.325605677 0.17294036 0.570353436 0.144751047 0.572509524 0.352017477 0.169046783 1.170776119 0.201070678 0.27645649 10.15718269 0.461182193 0.874219114 0.247501665 0.703393946 1.782282208 8.613493866 3.191694949 0.343902274 0.162317818 4.052179199 0.555045185 0.239214874 2.476028619 4.441019722 0.324457712 1.412404498 2.184898676 1.695507247 0.897430582 1.537395204 3.667912527 0.143947088 0.641181468 0.122647602 0.281823101 1.990690226 0.326647157 3.657698139 0.131758549 0.211081838 0.170413574 2.924912908 1.694056283 2.828260441 0.221939964 0.449395006 0.470809703 8.322186449 0.709106851 0.472328265 3.20438003 0.219550272 0.308824225 0.883696113 0.234886608 0.304104289 7.785951149 0.16236441 0.205078893 13.10198066 0.28250265 0.602365372 0.922066311 0.842816869 3.645011442 0.265038755 5.448560846 3.606501605 0.101420581 17.09888927 0.410488125 1.967167946 0.875868135 0.110616751 0.375483216 0.286999322 0.494453294 0.398253958 0.696115021 0.244720071 0.406339481 5.860346761 0.394497438 0.181404004 0.213109781 3.196026195 Maltose 3.209670098 1.484841899 1.094769192 1.827969609 0.365556614 0.741012636 2.172245506 1.482205431 2.035131733 3.361112387 2.495531647 3.955145485 1.582280826 1.353842358 9.961595351 0.81911879 0.963655972 6.704010196 1.074132048 1.645478845 4.247584342 2.213192997 2.543989484 4.242050767 8.045846036 3.250136852 2.299851475 1.82623577 4.733980916 5.323725084 3.933426874 12.53014812 5.634029805 4.749456549 1.130658693 2.809084321 4.26901486 8.354493964 18.0889068 4.961269171 1.732931132 2.256564009 7.020204577 0.808797446 3.775815787 5.582920633 4.052266877 7.750837875 3.29246038 2.878177615 1.354200717 2.330795211 3.175521578 3.509125801 1.582346843 3.339568878 3.150461831 3.971500469 2.498582354 2.367532733 8.708397594 3.884446029 7.633279971 3.121848725 10.23336993 7.308506535 0.959529219 7.815973986 2.897373285 11.34300889 21.72377085 1.698279771 9.213401674 20.15624191 5.561143774 2.214735539 1.539795514 1.650149311 2.621886611 7.156470442 11.67461596 6.034421227 3.744691274 8.935803985 3.632655714 3.006410308 5.642692874 3.028893134 7.794611027 4.458591863 1.860489299 1.954056939 2.757265033 0.764374985 2.663116448 2.614710554 1.885445276 1.820038469 2.317850177 4.042008967 Lactitol 4.109997908 1.826476853 1.179909495 1.849147187 0.191030839 0.741012636 2.270828996 0.374698016 2.08576101 4.080107341 2.439327174 3.679628471 0.371962957 1.222610246 9.086240422 0.570353436 0.994844998 6.455770066 1.301112916 1.539678098 4.632237275 2.300698956 2.781004848 4.850839107 7.596224143 3.075153154 2.197880789 1.84964472 4.711637874 5.126474376 3.638994921 11.06732541 5.042067545 4.608229841 0.374423357 2.663450306 4.660475467 7.912542235 16.09190852 4.975775081 0.514691252 2.372154275 6.56316113 0.732818794 3.773420893 5.405501049 3.875711148 7.494553446 3.133061234 3.281965063 1.408450277 2.26763312 3.142318424 3.039274515 1.613975603 3.141262901 2.944411807 4.293132923 2.460728274 2.627223127 8.685723398 3.780297395 7.396381554 3.024273247 9.991318715 6.915540822 1.169430868 7.621136667 2.975794094 10.39306818 20.64425164 1.715295561 8.748337434 19.24572684 5.157277985 2.259958586 1.623479512 1.861244598 2.822982068 6.816372712 10.12916021 5.854386719 3.234964954 7.782764553 0.410488125 3.194158452 5.871399561 3.145733921 7.574908287 4.447953755 1.76096574 2.098256732 2.422250712 0.708448291 2.955940931 2.282269272 1.813741422 1.640182446 2.14136118 3.967033216 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID Propylene glycol 1001.154 117 C00583 Oxalacetic acid 1048.92 174 C00022 Alanine_2TMS 1076.427 147 C00041 2-Hydroxybutyric acid 1106.248 116 C05984 Sarcosine 1131.794 131 C00213 Leucine_1TMS 1141.182 116 C00123 2-Aminobutyric acid 1158.11 86 C02261 Isoleucine_1TMS 1177.501 130 C00407 Valine 1179.347 86 C00183 Serine_2TMS 1223.115 144 C00065 Ethanolamine 1263.128 132 C00189 Leucine_2TMS 1275.86 174 C00123 Isoleucine_2TMS 1279.167 158 C00407 Proline 1301.959 158 C00148 Succinic acid 1306.944 142 C00042 Glycine 1315.848 147 C00037 Glyceric acid 1317.45 174 C00258 Serine_3TMS 1339.708 189 C00065 Alanine_3TMS 1369.444 204 C00041 Threonine 1372.472 188 C00188 Thymine 1404.838 147 C00178 Hydrocinnamic acid 1409.981 255 C05629 Beta-Alanine 1423.505 104 C00099 Aspartic acid 1496.267 147 C00049 Pyroglutamic acid 1530.163 232 C01879 4-aminobutyric acid 1533.415 156 C00334 Creatinine 1541.748 174 C00791 Phenyllactic acid 1582.602 129 C05607 Hypotaurine 1613.221 116 C00519 Glutamic acid 1616.451 188 C00302 5-Aminopentanoic acid 1628.725 246 C00431 Phenylalanine 1640.784 174 C00079 P-Hydroxyphenylacetic acid 1642.291 218 C00642 Lauric acid 1647.244 179 C02679 Ribose 1653.488 257 C00121 Fucose_1 1668.131 160 C01018 Putrescine 1687.941 326 C00134 Fucose_2 1699.785 103 C01018 Glutamine 1736.153 217 C00064 Phosphoethanolamine 1755.707 117 C00346 Shikimic acid 1758.663 174 C00493 Hypoxanthine 1769.35 117 C00262 Ornithine 1785.266 156 C00077 Citric acid 1803.868 174 C000158 Cadaverine 1817.956 204 C01672 Caffeine 1819.628 265 C07481 1,5-Anhydrosorbitol 1837.297 142 C07326 Adenine 1838.73 273 C00147 Fructose 1849.475 117 C00085 Galactose 1857.354 174 C00124 Glucose 1866.189 194 C00031 Lysine 1876.695 217 C00047 Histidine 1884.575 264 C00135 Tyrosine 1903.614 103 C00082 Paraxanthine 1914.157 103 C13747 Indoleacetic acid 1926.456 205 C00954 N-Acetylornithine 1932.731 205 C00437 Xanthine 1939.257 174 C00385 N-Acetyl-D-galactosamine 1940.01 154 C00203 Uric acid 1950.552 205 C00366 Myo-inositol 1957.831 218 C00137 Arabinose 1981.175 237 C01112 Tryptophan 1983.936 202 C00078 Spermidine 2009.973 174 C00315 Fructose 6-phosphate 2038.057 353 C00085 N-Acetylneuraminate 2120.593 205 C00270 Lactose 2125.26 441 C01970 Maltose 2145.304 315 C00208 Lactitol 2250.143 202 C13542 METABOLITES_END #END