#METABOLOMICS WORKBENCH margaridapaivacoelho_20250519_052944 DATATRACK_ID:5925 STUDY_ID:ST003924 ANALYSIS_ID:AN006442 PROJECT_ID:PR002457 VERSION 1 CREATED_ON May 20, 2025, 10:52 am #PROJECT PR:PROJECT_TITLE Urinary metabolomic profiling in pediatric primary mitochondrial disease (PMD) PR:PROJECT_TITLE and chronic kidney disease (CKD) PR:PROJECT_TYPE Prospective PR:PROJECT_SUMMARY Untargeted ¹H-NMR metabolomics analysis of urine samples from pediatric PR:PROJECT_SUMMARY patients with primary mitochondrial disease (PMD), secondary mitochondrial PR:PROJECT_SUMMARY dysfunction (SMD), chronic kidney disease (CKD), patients with PMD and CKD, and PR:PROJECT_SUMMARY healthy controls. Spectra were normalized to total spectral area and 60 samples PR:PROJECT_SUMMARY were included after quality control. PR:INSTITUTE University of Aveiro PR:DEPARTMENT Reference Center for Inherited Metabolic Disorders, Centro Hospitalar PR:DEPARTMENT Universitario de Santo António, Unidade Local de Saúde de Santo António PR:LABORATORY Chemistry Department - Universidade de Aveiro PR:LAST_NAME Paiva Coelho PR:FIRST_NAME Margarida PR:ADDRESS Largo da Maternidade S/N, 4050 Porto PR:EMAIL mmargaridacoelho.dca@chporto.min-saudept PR:PHONE +351913448849 PR:FUNDING_SOURCE This study was funded by a grant from Pfizer Vaccines / SPP 2019. This work was PR:FUNDING_SOURCE developed within the scope of the CICECO-Aveiro Institute of Materials, PR:FUNDING_SOURCE UIDB/50011/2020 project (doi: 10.54499/UIDB/50011/2020), UIDP/50011/2020 (doi: PR:FUNDING_SOURCE 10.54499/UIDP/50011/2020) and LA/P/0006/2020 (doi:10.54499/LA/P/0006/2020), PR:FUNDING_SOURCE financed by national funds through the FCT/MCTES (PIDDAC). We also acknowledge PR:FUNDING_SOURCE funds from the Foundation for Science and Technology through the BetterBone PR:FUNDING_SOURCE project (2022.04286.PTDC, doi: 10.54499/2022.04286.PTDC), the Portuguese PR:FUNDING_SOURCE National NMR Network (RNRMN), supported by Infrastructure Project Nº 022161 PR:FUNDING_SOURCE (co-financed by FEDER through COMPETE 2020, POCI and PORL and FCT through PR:FUNDING_SOURCE PIDDAC). PR:PROJECT_COMMENTS This project includes ¹H-NMR-based untargeted metabolomic profiling of urine in PR:PROJECT_COMMENTS mitochondrial disorders. Data includes raw Bruker spectra and processed PR:PROJECT_COMMENTS bin-integrated matrices. PR:PUBLICATIONS to be submitted PR:CONTRIBUTORS Margarida Paiva Coelho, Teresa Costa, Aureliano Dias, Inês C.R. Graça, Hugo PR:CONTRIBUTORS Rocha, Laura Vilarinho, Esmeralda Martins, João E. Rodrigues, Ana M. Gil #STUDY ST:STUDY_TITLE NMR-based Urinary Biomarkers in Pediatric Primary Mitochondrial Disorders and ST:STUDY_TITLE Chronic Kidney Disease: Shared Mitochondrial Dysfunction, Diverging ST:STUDY_TITLE Biosignatures ST:STUDY_TYPE Prospective ST:STUDY_SUMMARY Background: Renal involvement is a frequent manifestation of primary ST:STUDY_SUMMARY mitochondrial disorders (PMD), either as a presenting feature or during the ST:STUDY_SUMMARY disease course. Simultaneously, the metabolomic profile of chronic kidney ST:STUDY_SUMMARY disease (CKD) is often associated with underlying mitochondrial dysfunction. ST:STUDY_SUMMARY This study aimed to characterize urinary metabolic signatures in genetically ST:STUDY_SUMMARY confirmed paediatric PMD without chronic kidney disease, comparing them to ST:STUDY_SUMMARY healthy controls, suspected (unconfirmed) mitochondrial disease (SMD), and ST:STUDY_SUMMARY non-mitochondrial CKD. Methods: We performed untargeted 1H-NMR metabolomic ST:STUDY_SUMMARY profiling of 76 urine samples from 61 paediatric patients. Outlier samples and ST:STUDY_SUMMARY patients undergoing acute decompensation were excluded from the main analyses. ST:STUDY_SUMMARY Final comparisons included genetically confirmed PMD without CKD (n = 13);, SMD ST:STUDY_SUMMARY (n = 10), non-mitochondrial CKD (n = 28; 17 at stages 1–2 and 9 at stages ST:STUDY_SUMMARY 3–5), and healthy controls (n = 10). Spectral data was analysed using ST:STUDY_SUMMARY multivariate (PCA, PLS-DA) and univariate approaches after normalization to ST:STUDY_SUMMARY urinary creatinine or total spectral area. Results: Correlations between ST:STUDY_SUMMARY normalization strategies varied across metabolites (Pearson r ranging from ST:STUDY_SUMMARY –0.32 to 0.98), underscoring the need for cautious interpretation of ST:STUDY_SUMMARY normalization-dependent findings. PMD patients exhibited distinct urinary ST:STUDY_SUMMARY metabolic profiles compared to controls (high predictive value, Q² = 0.52), ST:STUDY_SUMMARY with significantly elevated levels of several metabolites, including ST:STUDY_SUMMARY 4-aminohippurate, homovanillic acid (HVA), cis-aconitate, and fumarate were ST:STUDY_SUMMARY significantly elevated in PMD patients and remained discriminative compared to ST:STUDY_SUMMARY both CKD and control groups. A multimetabolite panel comprising ST:STUDY_SUMMARY 4-aminohippurate, HVA, histidine, and cis-aconitate achieved high diagnostic ST:STUDY_SUMMARY accuracy for distinguishing PMD from CKD stage 3–5 (AUC = 0.944), integrating ST:STUDY_SUMMARY complementary metabolic pathways related to energy metabolism, amino acid ST:STUDY_SUMMARY handling, and tubular function. Conclusion: Urinary metabolomic profiling by ST:STUDY_SUMMARY 1H-NMR revealed a distinct biosignature in paediatric PMD patients without renal ST:STUDY_SUMMARY involvement, characterized by elevated levels of 4-aminohippurate, HVA, and TCA ST:STUDY_SUMMARY cycle intermediates. The consistent increase in 4-aminohippurate and HVA—both ST:STUDY_SUMMARY reliant on energy-dependent proximal tubular excretion—points to impaired ST:STUDY_SUMMARY mitochondrial modulation of tubular function, even in the absence of overt renal ST:STUDY_SUMMARY disease. These findings support the use of urinary 1H-NMR metabolomics as a ST:STUDY_SUMMARY non-invasive tool for biomarker discovery in PMD and highlight the potential of ST:STUDY_SUMMARY integrated, multiparametric metabolic fingerprints for diagnostic refinement and ST:STUDY_SUMMARY patient stratification. ST:INSTITUTE University of Aveiro ST:DEPARTMENT Reference Center for Inherited Metabolic Disorders, Centro Hospitalar ST:DEPARTMENT Universitario de Santo António ST:LABORATORY Department of Chemistry and CICECO-Aveiro Institute of Materials, University of ST:LABORATORY Aveiro, Campus Universitário de Santiago, Aveiro, Portugal ST:LAST_NAME Paiva Coelho ST:FIRST_NAME Margarida ST:ADDRESS Largo da Maternindade, S/N 4050 Porto ST:EMAIL mmargaridacoelho.dca@chporto.min-saude.pt ST:PHONE +351913448849 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 60 ST:NUM_MALES 35 ST:NUM_FEMALES 25 ST:STUDY_COMMENTS Raw NMR data (.fid, acqus, pdata/1) and processed spectral matrices included. ST:STUDY_COMMENTS Spectra acquired using Bruker AVANCE III 500 MHz spectrometer and normalized to ST:STUDY_COMMENTS total area. Ocasional urine samples irrespective of fasting period ST:PUBLICATIONS to be submitted #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 1-18 SU:GENDER Male and female SU:HUMAN_MEDICATIONS Recorded SU:HUMAN_SMOKING_STATUS Not applicable (pediatric cohort) SU:HUMAN_ALCOHOL_DRUG_USE Not applicable (pediatric cohort) SU:HUMAN_NUTRITION Not controlled SU:HUMAN_INCLUSION_CRITERIA Children and adolescents (1–18 years) followed in the metabolic or nephrology SU:HUMAN_INCLUSION_CRITERIA clinics. Groups included: (i) genetically confirmed primary mitochondrial SU:HUMAN_INCLUSION_CRITERIA disease (PMD), (ii) clinical suspicion of mitochondrial disease without SU:HUMAN_INCLUSION_CRITERIA molecular confirmation (SMD), (iii) chronic kidney disease (CKD), and (iv) SU:HUMAN_INCLUSION_CRITERIA controls with normal renal function and no suspicion of mitochondrial disease. SU:HUMAN_EXCLUSION_CRITERIA Age <1 month, post-renal transplant status, acute illness or metabolic SU:HUMAN_EXCLUSION_CRITERIA decompensation at sampling, and known secondary causes of mitochondrial SU:HUMAN_EXCLUSION_CRITERIA dysfunction. #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS P26 P26 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P26 SUBJECT_SAMPLE_FACTORS P27 P27 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P27 SUBJECT_SAMPLE_FACTORS P28 P28 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P28 SUBJECT_SAMPLE_FACTORS P29 P29 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P29 SUBJECT_SAMPLE_FACTORS P30 P30 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P30 SUBJECT_SAMPLE_FACTORS P31 P31 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P31 SUBJECT_SAMPLE_FACTORS P32 P32 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P32 SUBJECT_SAMPLE_FACTORS P33 P33 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P33 SUBJECT_SAMPLE_FACTORS P34 P34 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P34 SUBJECT_SAMPLE_FACTORS P35 P35 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P35 SUBJECT_SAMPLE_FACTORS P36 P36 Disease:Control | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P36 SUBJECT_SAMPLE_FACTORS P37 P37 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P37 SUBJECT_SAMPLE_FACTORS P38 P38 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P38 SUBJECT_SAMPLE_FACTORS P39 P39 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P39 SUBJECT_SAMPLE_FACTORS P40 P40 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P40 SUBJECT_SAMPLE_FACTORS P41 P41 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P41 SUBJECT_SAMPLE_FACTORS P42 P42 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P42 SUBJECT_SAMPLE_FACTORS P43 P43 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P43 SUBJECT_SAMPLE_FACTORS P44 P44 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P44 SUBJECT_SAMPLE_FACTORS P45 P45 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P45 SUBJECT_SAMPLE_FACTORS P46 P46 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P46 SUBJECT_SAMPLE_FACTORS P47 P47 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P47 SUBJECT_SAMPLE_FACTORS P48 P48 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P48 SUBJECT_SAMPLE_FACTORS P49 P49 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P49 SUBJECT_SAMPLE_FACTORS P50 P50 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P50 SUBJECT_SAMPLE_FACTORS P51 P51 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P51 SUBJECT_SAMPLE_FACTORS P52 P52 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P52 SUBJECT_SAMPLE_FACTORS P53 P53 Disease:CKD1_2 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P53 SUBJECT_SAMPLE_FACTORS P54 P54 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P54 SUBJECT_SAMPLE_FACTORS P55 P55 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P55 SUBJECT_SAMPLE_FACTORS P56 P56 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P56 SUBJECT_SAMPLE_FACTORS P57 P57 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P57 SUBJECT_SAMPLE_FACTORS P58 P58 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P58 SUBJECT_SAMPLE_FACTORS P59 P59 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P59 SUBJECT_SAMPLE_FACTORS P60 P60 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P60 SUBJECT_SAMPLE_FACTORS P61 P61 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P61 SUBJECT_SAMPLE_FACTORS P62 P62 Disease:CKD3_5 | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P62 SUBJECT_SAMPLE_FACTORS P02 P02 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P02 SUBJECT_SAMPLE_FACTORS P03 P03 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P03 SUBJECT_SAMPLE_FACTORS P04 P04 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P04 SUBJECT_SAMPLE_FACTORS P05 P05 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P05 SUBJECT_SAMPLE_FACTORS P06 P06 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P06 SUBJECT_SAMPLE_FACTORS P07 P07 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P07 SUBJECT_SAMPLE_FACTORS P08 P08 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P08 SUBJECT_SAMPLE_FACTORS P09 P09 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P09 SUBJECT_SAMPLE_FACTORS P10 P10 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P10 SUBJECT_SAMPLE_FACTORS P11 P11 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P11 SUBJECT_SAMPLE_FACTORS P12 P12 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P12 SUBJECT_SAMPLE_FACTORS P13 P13 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P13 SUBJECT_SAMPLE_FACTORS P14 P14 Disease:PMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P14 SUBJECT_SAMPLE_FACTORS P15 P15a Disease:PMD+CKD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P15a SUBJECT_SAMPLE_FACTORS P15 P15b Disease:PMD+CKD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P15b SUBJECT_SAMPLE_FACTORS P15 P15c Disease:PMD+CKD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P15c SUBJECT_SAMPLE_FACTORS P15 P15d Disease:PMD+CKD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P15d SUBJECT_SAMPLE_FACTORS P15 P15e Disease:PMD+CKD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P15e SUBJECT_SAMPLE_FACTORS P25 P25 Disease:PMD+CKD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P25 SUBJECT_SAMPLE_FACTORS P16 P16 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P16 SUBJECT_SAMPLE_FACTORS P17 P17 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P17 SUBJECT_SAMPLE_FACTORS P18 P18 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P18 SUBJECT_SAMPLE_FACTORS P19 P19 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P19 SUBJECT_SAMPLE_FACTORS P20 P20 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P20 SUBJECT_SAMPLE_FACTORS P21 P21 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P21 SUBJECT_SAMPLE_FACTORS P22 P22 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P22 SUBJECT_SAMPLE_FACTORS P23 P23 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P23 SUBJECT_SAMPLE_FACTORS P24 P24 Disease:SMD | Sample source:Urine RAW_FILE_NAME(Raw data file name)=P24 #COLLECTION CO:COLLECTION_SUMMARY Urine samples from pediatric patients with mitochondrial disease, chronic kidney CO:COLLECTION_SUMMARY disease, or healthy controls. We recruited children and adolescents into four CO:COLLECTION_SUMMARY groups: (i) patients with genetically confirmed primary mitochondrial disorders CO:COLLECTION_SUMMARY (PMD, n = 15); (ii) individuals with clinical suspicion of mitochondrial disease CO:COLLECTION_SUMMARY but no established molecular diagnosis (SMD, n = 10); (iii) patients with CO:COLLECTION_SUMMARY chronic kidney disease (CKD, any stage, n = 29); and (iv) an opportunistic CO:COLLECTION_SUMMARY control group (n = 10) comprising otherwise healthy individuals followed in the CO:COLLECTION_SUMMARY Nephrology outpatient clinic, with no evidence of kidney or metabolic disease CO:COLLECTION_SUMMARY (e.g., mild vesicoureteral reflux or post-infectious follow-up). . CKD patients CO:COLLECTION_SUMMARY were stratified into two main groups: CKD stages 1-2 and stages 3-5, according CO:COLLECTION_SUMMARY to KDIGO 2024 guidelines staging CO:COLLECTION_PROTOCOL_FILENAME MP_Methods.txt CO:COLLECTION_PROTOCOL_COMMENTS Random urine samples CO:SAMPLE_TYPE Urine CO:COLLECTION_METHOD Ocasional sample CO:COLLECTION_LOCATION Porto CO:COLLECTION_FREQUENCY undetermined CO:COLLECTION_DURATION 2 years CO:VOLUMEORAMOUNT_COLLECTED 1 ml CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Urine samples were centrifuged, buffered with phosphate buffer containing TSP, SP:SAMPLEPREP_SUMMARY and transferred to NMR tubes. SP:SAMPLEPREP_PROTOCOL_FILENAME MP_Methods.txt SP:PROCESSING_METHOD Centrifugation, buffering SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACTION_METHOD None SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION Not applicable SP:SAMPLE_DERIVATIZATION Not applicable SP:SAMPLE_SPIKING TSP (as chemical shift reference) SP:SUBCELLULAR_LOCATION Not applicable #ANALYSIS AN:ANALYSIS_PROTOCOL_FILE MP_Methods.txt #NMR NM:INSTRUMENT_NAME Bruker AVANCE III NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:SPECTROMETER_FREQUENCY 500 MHz NM:NMR_SOLVENT H₂O/D₂O (phosphate buffer in D₂O with TSP) NM:PULSE_SEQUENCE noesygppr1d NM:WATER_SUPPRESSION Presaturation NM:CHEMICAL_SHIFT_REF_CPD TSP (0 ppm) NM:NUMBER_OF_SCANS 64 NM:DUMMY_SCANS 4 NM:ACQUISITION_TIME 4s NM:RELAXATION_DELAY 4s NM:SPECTRAL_WIDTH 12 ppm NM:NUM_DATA_POINTS_ACQUIRED 65536 NM:REAL_DATA_POINTS 65536 NM:LINE_BROADENING 0,3 Hz NM:BASELINE_CORRECTION_METHOD manual NM:CHEMICAL_SHIFT_REF_STD TSP (0 ppm) NM:BINNED_INCREMENT 0.001 ppm NM:NMR_RESULTS_FILE ST003924_AN006442_Results.txt UNITS:ppm #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS ppm NMR_METABOLITE_DATA_START Samples P26 P28 P29 P30 P31 P32 P33 P34 P35 P36 P37 P38 P39 P40 P41 P42 P43 P44 P45 P46 P47 P48 P49 P50 P51 P52 P53 P54 P55 P56 P57 P58 P59 P60 P61 P62 P02 P03 P04 P05 P06 P07 P08 P09 P10 P11 P12 P13 P14 P15a P15b P15c P15d P15e P25 P16 P17 P18 P19 P20 P21 P22 P23 P24 Factors Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:Control | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD1_2 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:CKD3_5 | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD | Sample source:Urine Disease:PMD+CKD | Sample source:Urine Disease:PMD+CKD | Sample source:Urine Disease:PMD+CKD | Sample source:Urine Disease:PMD+CKD | Sample source:Urine Disease:PMD+CKD | Sample source:Urine Disease:PMD+CKD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine Disease:SMD | Sample source:Urine 3-Hydroxyisobutyrate 1.0769 1.0864 0.00064451 0.000632814 0.00068622 0.000548531 0.00091005 0.000850899 0.000550217 0.000571242 0.000895343 0.000749771 0.000676347 0.000676832 0.000533268 0.000799079 0.000513596 0.00056973 0.000705974 0.000772133 0.000827998 0.000692981 0.000860704 0.000662487 0.000838058 0.000465227 0.000660165 0.000842232 0.000469789 0.000624666 0.000686576 0.000511817 0.000765115 0.000510521 0.000665993 0.000453129 0.000727713 0.001114119 0.000535456 0.000668405 0.000668936 0.000805781 0.000651052 0.00075522 0.000840961 0.000820405 0.000706186 0.000862668 0.000179712 0.000582519 0.001379372 0.00074009 0.000561322 0.000458041 0.000555978 0.000405348 0.000771494 0.000528255 0.000795362 0.000691487 0.000588323 0.000685232 0.000839584 0.000824389 0.000467637 0.000581726 1-Methylhistidine 7.0243 7.0366 0.00044481 0.000526224 0.000401551 0.000381277 0.000604424 0.000609175 0.000760309 0.001179506 0.000379974 0.000359351 0.000813888 0.001153903 0.001115532 0.001193832 0.000867164 0.000718055 0.000902377 0.000976187 0.001200256 0.000580597 0.000356508 0.001051777 0.000982045 0.000850361 0.001363539 0.001080464 0.001028071 0.000403366 0.000840189 0.001029211 0.000684372 0.001035756 0.000607599 0.000895579 0.000806138 0.000379146 0.001250028 0.001426169 0.000849551 0.000764047 0.000918512 0.00096216 0.000272157 0.000322519 0.000456187 0.00023233 0.000533881 0.000713638 0.000808317 0.00016927 0.000135842 0.00010432 6.19E-05 8.66E-05 0.00028252 0.000179092 0.000375434 0.000311974 0.000274827 0.000469324 0.000771518 0.000803369 0.000436667 0.001495613 1-Methylnicotinamide 9.2805 9.2955 7.06E-05 0.000197517 0.000119284 8.37E-05 0.000270954 8.96E-05 4.93E-05 9.89E-05 0.000124286 0.000123776 0.000183083 7.16E-05 0.000113752 0.000147792 0.000133035 8.49E-05 9.50E-05 0.000158407 0.000181005 0.000157235 5.99E-05 0.000146711 6.54E-05 0.000107987 7.38E-05 0.000139135 8.07E-05 2.66E-05 4.33E-05 5.14E-05 9.86E-05 2.81E-05 3.92E-05 4.82E-05 4.83E-05 4.95E-05 0.000114781 0.000153971 0.000135909 4.59E-05 8.93E-05 0.000100882 0.000102126 6.52E-05 0.000466626 0.000166722 3.21E-05 6.64E-05 0.000194642 2.30E-05 1.49E-05 1.20E-05 1.25E-05 2.64E-05 6.68E-05 0.00031284 6.40E-05 0.00020186 0.000349627 3.52E-05 0.000179662 0.000127755 6.40E-05 4.69E-05 2-Aminoadipate 2.286 2.2978 0.001823343 0.001332508 0.00157158 0.002934696 0.002701248 0.001993965 0.001646192 0.000898607 0.002492149 0.001798416 0.002365095 0.003290839 0.005237119 0.001864055 0.002370401 0.002649822 0.003077843 0.002379851 0.002232768 0.00273279 0.001654405 0.003004954 0.002734809 0.001883868 0.001523893 0.00256077 0.00133963 0.001305274 0.00107001 0.001559901 0.002467992 0.001102815 0.001372479 0.000858065 0.001415383 0.001174782 0.001760363 0.001714301 0.003919434 0.002589245 0.002225596 0.001386068 0.001371138 0.001258913 0.002535858 0.001840971 0.000770317 0.001267062 0.001495698 0.001398677 0.001341082 0.00092706 0.00326075 0.000784785 0.000576448 0.001064619 0.00154923 0.001070302 0.001145877 0.001187125 0.00197387 0.001354448 0.007757266 0.001700047 3-Hydroxyisovalerate 1.27 1.2794 0.002027293 0.002848799 0.002264281 0.001578643 0.002485188 0.001920591 0.002322824 0.002244546 0.002541089 0.001736597 0.002246459 0.003026563 0.001730983 0.001971944 0.001861869 0.001730057 0.002384403 0.002459919 0.002140952 0.001135394 0.002793526 0.002078502 0.001623861 0.001050281 0.001714175 0.001520832 0.000978428 0.000798447 0.001252841 0.001588189 0.000968024 0.001088098 0.00091997 0.001024312 0.001102705 0.001307359 0.002459765 0.002294934 0.001740731 0.002344584 0.001705489 0.001590671 0.002144477 0.003037596 0.002367616 0.003802115 0.000449642 0.00217689 0.002797131 0.000615451 0.000429671 0.00042226 0.000460672 0.000382652 0.00098497 0.001703328 0.002591269 0.001835647 0.001240279 0.001945189 0.001831266 0.002622586 0.001894656 0.002253605 3-Methyl-2-oxovalerate 0.8857 0.8923 0.000722859 0.000728786 0.000662249 0.000813165 0.000888454 0.000744832 0.00054271 0.000884754 0.000857191 0.000763961 0.000736358 0.000685001 0.000529707 0.000893153 0.000688077 0.000532129 0.00064345 0.000687304 0.000700481 0.000645621 0.000854936 0.000677934 0.000991012 0.000685542 0.000726548 0.000952574 0.000533493 0.000686673 0.000750331 0.000667909 0.000755666 0.001013633 0.000672966 0.000716432 0.001075661 0.000995976 0.000771548 0.000728469 0.00069179 0.000811903 0.000692684 0.00065323 0.000740938 0.000574236 0.000523776 0.000845085 0.010479418 0.000663088 0.000939481 0.000292115 0.000277185 0.000206641 0.000360848 0.000227747 0.000625949 0.000825107 0.00126665 0.000742968 0.000833559 0.000977163 0.000828635 0.000756046 0.000593379 0.000553505 4-Aminohippurate 7.7457 7.7556 0.000247672 0.000296158 0.000172852 0.000313878 0.000284708 0.000207419 0.000191769 0.000225867 0.000207838 0.000166736 0.000453126 0.000211694 0.000315088 0.000145066 0.000264606 0.000221142 0.000212733 0.00035506 0.000399111 0.00042837 0.000400018 0.000329501 0.000254029 0.000185622 0.000227602 0.000481535 0.000143494 0.000159902 0.000319638 0.000160954 0.000324936 0.000297652 0.000191072 0.000244635 0.00039126 0.000315969 0.00028604 0.00025831 0.00022821 0.00055954 0.000418675 0.000466559 0.000368474 0.000293749 0.000465281 0.000790529 0.000298987 0.000841807 0.000239765 0.000161889 0.000131488 0.000157767 0.000139154 0.000107873 0.000144596 0.00015407 0.000767365 0.000336753 0.000146535 0.000550077 0.000212669 0.000467485 0.000393431 0.000223295 4-Hydroxyphenyl acetate 7.1496 7.1676 0.001852324 0.000536086 0.000484004 0.000654999 0.000727633 0.002909385 0.000972672 0.001372259 0.00060082 0.000605991 0.000558886 0.000822215 0.000569123 0.0008702 0.000468243 0.000412217 0.000770379 0.000726148 0.000665572 0.000602291 0.005085119 0.00055812 0.001857571 0.000288199 0.000801788 0.000627009 0.005207739 0.000289349 0.00057596 0.000880368 0.000439642 0.000676168 0.000415222 0.000562859 0.002916489 0.000585256 0.000548377 0.001106153 0.000599023 0.000636611 0.001033164 0.000607206 0.000629575 0.000430565 0.001855026 0.002155791 0.001238088 0.000652325 0.000888216 0.00108752 0.000874275 0.001447136 0.000761359 0.000718525 0.000180713 0.000313019 0.000540582 0.000637277 0.000651448 0.000659439 0.000868532 0.00066228 0.000476027 0.002804741 Acetate 1.9216 1.9314 0.004992031 0.002776747 0.00171471 0.00252153 0.003080786 0.002114827 0.001994664 0.001431552 0.002181659 0.002217882 0.002511477 0.002515771 0.002227283 0.001733045 0.00255367 0.001677391 0.002569225 0.002561546 0.002185361 0.003060515 0.002256 0.00202755 0.002439415 0.001396858 0.002057498 0.002478406 0.001096448 0.003676416 0.003069458 0.002183619 0.002201224 0.00938736 0.004054443 0.002009742 0.007794636 0.002789885 0.001876899 0.002137445 0.003150276 0.00288172 0.002075132 0.020851687 0.001898303 0.002930078 0.004060115 0.001911755 0.003020399 0.001702969 0.003330293 0.00366563 0.004732852 0.003797039 0.004290614 0.003571804 0.001078404 0.002481739 0.002464483 0.002536112 0.002823709 0.00263519 0.002600753 0.003313775 0.009173851 0.002619008 alpha-Hydroxyisobutyrate 1.3587 1.3694 0.001816269 0.001341711 0.001514632 0.001666508 0.002350354 0.001310628 0.001446548 0.00171745 0.001678634 0.001835409 0.002045623 0.001886569 0.001494468 0.001569767 0.001490943 0.001428331 0.001602242 0.002716207 0.001940276 0.001982405 0.001449517 0.001814708 0.002234186 0.001449524 0.001636299 0.001663223 0.001325829 0.000598266 0.001197939 0.001911692 0.001463911 0.001325849 0.001078044 0.001181779 0.001044364 0.000948478 0.001593505 0.001392072 0.001495885 0.002268632 0.001453205 0.001130922 0.00189213 0.001640528 0.000981902 0.002105711 0.000305517 0.001615256 0.00146415 0.000371676 0.00024144 0.000292302 0.000293403 0.000303654 0.001121416 0.001027173 0.00187553 0.001157611 0.001035281 0.001605505 0.001732875 0.001893765 0.001144849 0.001545741 Betaine 3.2651 3.2836 0.030668877 0.015218251 0.216109011 0.015979649 0.019755359 0.115629775 0.028509695 0.009335817 0.016848576 0.031139631 0.020192322 0.011428705 0.018643469 0.014452745 0.01287038 0.01705785 0.010946297 0.013119761 0.013034174 0.010643163 0.042832452 0.013168148 0.020883723 0.202015396 0.021249075 0.015783936 0.022795583 0.016462275 0.020726262 0.028206512 0.032770152 0.021329049 0.019886394 0.049787113 0.015395097 0.01805953 0.013308591 0.020110406 0.010818473 0.005418 0.018474516 0.019325126 0.027876145 0.010489789 0.094941424 0.009149934 0.001997716 0.006842969 0.029742444 0.017204512 0.016886318 0.01561733 0.015741278 0.016871498 0.002648383 0.045513085 0.021387721 0.117012561 0.068024164 0.009598442 0.023226942 0.008241458 0.009653191 0.010591998 Butyrate 0.893 0.9001 0.000876034 0.001092384 0.000708347 0.000744823 0.000859705 0.000857184 0.000533595 0.0007359 0.000817376 0.000817933 0.000785836 0.000674046 0.000562815 0.000770533 0.00069779 0.000523753 0.000721181 0.000920169 0.000668021 0.000756526 0.001035206 0.000703006 0.000961302 0.000607327 0.000721716 0.001005437 0.000574593 0.000942771 0.000756982 0.000554239 0.000711096 0.000944756 0.000742548 0.000673898 0.001105334 0.001378492 0.000761485 0.000588774 0.000991814 0.000982068 0.00095647 0.000867632 0.00101091 0.000748101 0.000746373 0.000878101 0.006013902 0.000725934 0.001158829 0.000437685 0.000428055 0.000286872 0.000602511 0.000328941 0.000618982 0.001408562 0.000928548 0.00086208 0.00122327 0.000982934 0.000853531 0.000936592 0.00057645 0.000633423 cis-Aconitate 3.1091 3.119 0.00360575 0.002981091 0.002647052 0.003055998 0.003435008 0.002474145 0.002317269 0.003613855 0.003495541 0.002454796 0.008230126 0.003583105 0.002512411 0.00295325 0.003111027 0.010566695 0.003861805 0.005183744 0.003249734 0.00258542 0.002374903 0.003323504 0.003207905 0.002296272 0.00312954 0.002347556 0.003797243 0.001051793 0.001441207 0.00220083 0.002939022 0.001756468 0.00151764 0.006674589 0.004730404 0.001927491 0.003157993 0.003003942 0.004070394 0.004536677 0.00511411 0.003553948 0.003405712 0.003800683 0.005052722 0.011916931 0.001236035 0.002589337 0.004656268 0.000642877 0.000563516 0.000498282 0.000754449 0.000433418 0.00191755 0.003074496 0.00426899 0.003790677 0.00305165 0.005099331 0.005621703 0.003452133 0.004465552 0.005802384 Citrate 2.6524 2.6749 0.006475904 0.006254688 0.01220364 0.005011526 0.023298912 0.01109106 0.006578983 0.008726264 0.007093134 0.003022962 0.007086661 0.006138882 0.013692364 0.003797026 0.009890828 0.004751238 0.019631281 0.006945683 0.009253119 0.010194883 0.006010119 0.003542943 0.005691549 0.004788307 0.004530558 0.00491714 0.003038315 0.002771227 0.001961513 0.001413101 0.003528274 0.001143561 0.005176045 0.00129417 0.002404803 0.003125537 0.001526266 0.003055183 0.010075752 0.001456878 0.009479492 0.000856062 0.015306713 0.006452819 0.017537778 0.009879027 0.001590222 0.01151606 0.004856068 0.004702732 0.004437868 0.004891556 0.005589264 0.003584654 0.000734509 0.016203087 0.010967535 0.012740017 0.011191932 0.010072783 0.003170991 0.011594214 0.001988334 0.003525271 Creatine 3.9303 3.9445 0.015948192 0.023646179 0.008363226 0.006283959 0.009730861 0.015528173 0.006689144 0.005126364 0.006262932 0.007162392 0.023018662 0.007052291 0.005228857 0.00563233 0.013009974 0.0160257 0.018272996 0.009899806 0.006644951 0.026647642 0.018256087 0.008182302 0.004070423 0.011147051 0.007394241 0.01481543 0.008289509 0.006928585 0.018746557 0.008012221 0.013533715 0.006017792 0.011131665 0.006492854 0.005819466 0.014138413 0.018825598 0.004786844 0.02904092 0.010935777 0.034900042 0.019541255 0.023326677 0.022973058 0.014416506 0.009777928 0.009759278 0.011287118 0.007744226 0.008203648 0.004806676 0.00414102 0.005111086 0.004423981 0.003409768 0.005178073 0.009658459 0.008123743 0.009872741 0.006113907 0.030626054 0.01978341 0.007444711 0.016521229 Creatinine 4.05 4.0672 0.031108715 0.027404428 0.039055791 0.056294582 0.063769721 0.030348696 0.042941609 0.048538585 0.073809193 0.066796667 0.041498011 0.06650796 0.062105386 0.071326573 0.030788137 0.052247515 0.034426721 0.040535093 0.071764193 0.033415568 0.014474092 0.07354881 0.052666786 0.057776008 0.053198451 0.042260199 0.052742186 0.010254252 0.01884274 0.074879784 0.033037237 0.053466831 0.026418116 0.063573481 0.035781262 0.032224503 0.035069704 0.080060018 0.038473003 0.031067603 0.035056775 0.023088792 0.050130284 0.025899047 0.015004665 0.048276912 0.013829571 0.041208724 0.04413971 0.004931407 0.00330138 0.003723309 0.0040712 0.00363972 0.020291047 0.018464971 0.060883145 0.019806916 0.01473954 0.057810898 0.032358963 0.040585013 0.035827201 0.021416381 D-Glucuronate 5.2623 5.2705 0.00017298 0.000199049 0.000185236 0.000202049 0.000354255 0.000235887 0.000246052 0.00028702 0.000198843 0.00018601 0.000200876 0.000259024 0.000269899 0.000278204 0.000235171 0.000630362 0.000267039 0.000250936 0.000227659 0.000374877 0.000158165 0.000189032 0.000304617 0.000186597 0.000262994 0.000224888 0.002062604 0.008978046 0.002061245 0.000146638 0.004822938 0.000417381 0.005748136 0.000768031 0.001501201 0.002804877 0.00021871 0.000249376 0.000183558 0.000271476 0.000251207 0.00025589 0.000216069 0.000345092 0.000165725 0.000264907 0.000410509 0.000360436 0.000199645 0.011430981 0.012449802 0.012044216 0.008926389 0.015083988 0.000251984 0.000203873 0.000378302 0.000183611 0.000409059 0.000228929 0.000317948 0.000334597 0.000336993 0.000181653 Dimethylamine 2.7158 2.7317 0.007642037 0.007416514 0.013425452 0.007729709 0.008070786 0.010909474 0.008444137 0.005334646 0.005376004 0.005825829 0.00579103 0.006674374 0.00530506 0.006983787 0.005454818 0.004530493 0.004737652 0.006670726 0.006183434 0.006513053 0.004653316 0.005819735 0.005534382 0.011889643 0.005485838 0.006041576 0.005657658 0.001775924 0.004010692 0.010768988 0.00634357 0.005626341 0.004394253 0.00882391 0.004191989 0.006944136 0.005182749 0.005686972 0.005727374 0.006045646 0.005722845 0.005409237 0.005855451 0.006839832 0.008932169 0.005976397 0.002488353 0.00566204 0.007079431 0.000823384 0.000497269 0.000633444 0.000583726 0.000568107 0.003695866 0.005453423 0.006756528 0.006556448 0.006133385 0.005934654 0.007578037 0.00626134 0.004393001 0.005065776 Ethanol 1.1858 1.1939 0.003588441 0.001661814 0.000972903 0.000979938 0.002106536 0.001158244 0.001354829 0.001650457 0.001600894 0.001259257 0.000989277 0.001770114 0.001604494 0.001131529 0.001382782 0.001324955 0.001847967 0.002027016 0.001153198 0.000981901 0.002191953 0.000972891 0.001194427 0.001092411 0.002148377 0.003100895 0.001059664 0.001406164 0.002232865 0.001372668 0.002314838 0.00178264 0.002230187 0.002065433 0.002520864 0.004464686 0.00161887 0.001750014 0.001046386 0.006921957 0.00073219 0.004734494 0.001201907 0.004172805 0.001013225 0.001432661 0.006018933 0.001057543 0.002438157 0.004846027 0.005611104 0.003183193 0.017810789 0.002272144 0.02142586 0.002026516 0.005005625 0.001876791 0.004260415 0.001878931 0.001615313 0.00299153 0.002748612 0.002282712 Formate 8.4577 8.4783 0.001306591 0.001265023 0.001246621 0.000498572 0.000702773 0.00063097 0.000659914 0.000288853 0.000582222 0.000611708 0.000629292 0.000314874 0.000346582 0.000379763 0.000611759 0.000765923 0.001133141 0.000578474 0.000682896 0.000570858 0.000868555 0.000421109 0.000465289 0.000201024 0.000719632 0.001072094 0.000238149 0.000284343 0.000411797 0.000300326 0.000319476 0.000540874 0.000354158 0.000397868 0.000412419 0.001106785 0.000748135 0.000525383 0.000833706 0.000222967 0.000561339 0.006422597 0.000711504 0.001008299 0.0013123 0.000605982 0.000945353 0.000673402 0.000773302 0.000122976 0.000122223 0.000136155 0.00012634 0.000137688 0.000372606 0.001797086 0.000429033 0.003217174 0.001958426 0.000567454 0.000380268 0.001335535 6.81E-05 0.001896908 Fumarate 6.5322 6.5226 9.22E-05 6.18E-05 5.51E-05 5.74E-05 7.30E-05 7.33E-05 3.81E-05 6.81E-05 7.40E-05 5.68E-05 7.97E-05 6.13E-05 4.07E-05 5.02E-05 7.15E-05 4.70E-05 7.05E-05 7.29E-05 4.67E-05 7.62E-05 8.10E-05 4.50E-05 0.000102798 4.14E-05 0.000134059 8.28E-05 3.21E-05 8.27E-05 9.27E-05 4.46E-05 0.000155882 0.000106828 0.000158478 7.32E-05 7.25E-05 0.000170548 5.56E-05 4.47E-05 7.01E-05 0.000109077 0.00015494 7.59E-05 0.000129838 0.000111969 0.000416742 7.98E-05 0.000120454 0.000160707 0.000191112 8.10E-05 7.70E-05 6.16E-05 8.25E-05 7.54E-05 8.40E-05 0.000100378 4.77E-05 0.000203054 0.000138299 8.95E-05 0.000135919 0.000118149 6.14E-05 7.35E-05 Glycine 3.567 3.5792 0.007250097 0.011315781 0.007055993 0.005304007 0.013711592 0.007685706 0.008178204 0.011221524 0.008260707 0.005658212 0.00897475 0.005075396 0.008558594 0.006939499 0.0094312 0.006756717 0.011443366 0.007067629 0.009827698 0.005484135 0.008033647 0.009387316 0.004328733 0.008372609 0.009060715 0.007248448 0.005747642 0.012331719 0.005987491 0.004705834 0.006298284 0.005103243 0.007859133 0.003517198 0.005940455 0.008009176 0.006807358 0.010752249 0.005782667 0.003906911 0.007700642 0.010241813 0.007112852 0.008487287 0.00835875 0.005498979 0.012919415 0.013496776 0.01084063 0.0125935 0.013547585 0.014786277 0.013688097 0.012081055 0.00610463 0.01032317 0.009153034 0.005908832 0.011956452 0.007724947 0.004243133 0.011293752 0.004753884 0.006394494 Glycolate 3.9533 3.9615 0.006065776 0.006553747 0.004797455 0.005579352 0.008634621 0.004903753 0.00753606 0.006174146 0.007130504 0.004937354 0.006354097 0.004866046 0.005721394 0.005237681 0.008916461 0.0047208 0.007894946 0.006125815 0.006824574 0.005112888 0.003546784 0.00616061 0.00503015 0.005107494 0.008396767 0.005121049 0.006357367 0.00227719 0.004784951 0.006284123 0.00263352 0.004080205 0.003878379 0.003941855 0.004765891 0.002960539 0.009433974 0.007265467 0.005166038 0.003951901 0.004739076 0.005136182 0.006236354 0.004834435 0.003246854 0.00496228 0.001847545 0.005823306 0.003720347 0.001905936 0.001721333 0.002003325 0.00116038 0.001755632 0.001981289 0.004841859 0.006185834 0.005504519 0.004345389 0.005154938 0.005382748 0.005909789 0.003821102 0.003831324 Hippurate 7.5647 7.5777 0.000768229 0.001090178 0.003886548 0.0010562 0.002562473 0.000864721 0.00195088 0.001148212 0.001472979 0.001236379 0.001287465 0.001563427 0.003099531 0.002421969 0.003300236 0.001986539 0.002445139 0.002928503 0.001487866 0.000775126 0.001289833 0.000623821 0.001896977 0.002107759 0.00065136 0.000663153 0.001437453 0.000263779 0.001287308 0.000350728 0.002267578 0.005738466 0.000598401 0.001230181 0.000305362 0.001511259 0.001952265 0.000627268 0.003422821 0.000962501 0.002972888 0.002956212 0.001890758 0.002368487 0.005705624 0.000835498 0.000595528 0.002208366 0.001002064 0.000466252 0.000208301 0.000210894 0.000134064 0.000269 0.0018615 0.00044147 0.001185491 0.000848213 0.000441391 0.001492031 0.002240605 0.001059485 0.001428607 0.000743105 Histidine 7.0936 7.1103 0.00450639 0.004804912 0.002209561 0.001505044 0.004258211 0.002238556 0.002209335 0.010730389 0.003992138 0.002722208 0.00419134 0.001976597 0.002232424 0.006141621 0.00262486 0.002941607 0.003472185 0.004404141 0.003230805 0.002085493 0.000859209 0.003967735 0.006465869 0.002148216 0.009364192 0.003529393 0.00407966 0.00179236 0.004496043 0.003102663 0.000776206 0.001359348 0.002121338 0.001464322 0.002082793 0.001496728 0.000865691 0.000372823 0.001982693 0.001955433 0.002370313 0.00248798 0.000429375 0.002596578 0.001475417 0.000667905 0.000910379 0.001144366 0.003817014 0.002738259 0.002047268 0.002129881 0.001940542 0.00257444 0.000933557 0.001993876 0.003671698 0.001847404 0.002311524 0.005613314 0.004939997 0.004094373 0.002236995 0.003469683 Homovanillic acid 6.9388 6.9483 0.000409598 0.000143322 0.000154329 0.000256857 0.0002281 0.000231247 0.000153228 0.000237455 0.000235815 0.000183182 0.000294834 0.000187262 0.000307311 0.000176976 0.000240047 0.000162094 0.00029952 0.000279855 0.000234193 0.000251143 0.000175251 0.000185301 0.000334721 0.000186232 0.000251136 0.000273702 0.000444665 7.02E-05 0.000150992 0.00012885 0.000107765 0.00024582 0.000154707 0.000189922 0.000121277 0.000208143 0.000163334 0.000173678 0.000293973 0.000448478 0.000417855 0.000253334 0.000344481 0.000216051 0.000645002 0.000488427 0.000291682 0.000321122 0.000477393 5.97E-05 4.67E-05 4.30E-05 9.29E-05 5.83E-05 0.000327334 0.000180052 0.000645708 0.000464045 0.000339902 0.000406787 0.000338143 0.000839587 0.000386039 0.001781569 Hypoxanthine 8.1914 8.2026 0.000168819 0.000144872 0.000282915 0.000239989 0.000383312 0.000145124 0.00015565 0.000123616 0.000166764 0.000252309 0.000256503 0.000116989 9.84E-05 0.000184445 0.000224376 0.000189714 0.00017334 0.000595221 0.000253743 0.000489861 0.000247631 0.000233623 0.000164073 0.000286737 0.000147244 0.000250693 0.000163317 7.98E-05 0.000144098 8.78E-05 0.000791572 9.81E-05 0.000101459 9.92E-05 0.000168271 0.000215173 0.000154819 0.000378737 0.00024295 0.000347722 0.000140538 0.000183117 0.000375003 0.000198772 0.000288663 0.000439499 0.000172692 0.000320897 0.000233075 5.13E-05 3.59E-05 3.13E-05 3.26E-05 2.45E-05 0.000194103 0.0003127 0.000397376 0.000498801 0.000327849 0.00042366 0.000276033 0.000474561 0.000130779 0.000742956 Inosine 8.3319 8.3438 0.000357174 0.000681654 0.000551642 0.000385296 0.00092739 0.000534227 0.00025189 0.000238974 0.000442844 0.000635797 0.000748404 0.000348291 0.000106321 0.000592549 0.000306042 0.000271337 0.000300664 0.000438854 0.000600426 0.000434191 0.000286493 0.000785339 0.000403515 0.000292669 0.00033959 0.000429879 0.000535734 0.000137725 0.000405769 0.000293122 0.000578788 0.00035097 0.000474119 0.000744089 0.000268121 0.001793949 0.000525039 0.000677523 0.000392641 0.000364729 0.000578843 0.000535343 0.000851188 0.000233524 0.000455454 0.000309242 9.17E-05 0.000176356 0.000144144 0.000115775 6.55E-05 4.70E-05 7.17E-05 8.50E-05 0.000510216 0.000423167 0.000529261 0.000346637 0.000317588 0.000633139 0.000531465 0.000434316 0.000290188 0.000299805 Isoleucine 0.9309 0.9388 0.001081164 0.001170063 0.000660398 0.000874111 0.000993039 0.000933145 0.000649618 0.000716285 0.000823545 0.000870591 0.000905981 0.000683117 0.000680062 0.000919029 0.0007488 0.000578241 0.000815658 0.001058948 0.000749374 0.000905589 0.001117992 0.000805429 0.001071503 0.000680253 0.000910394 0.00121263 0.000764799 0.001040935 0.00116863 0.00066851 0.000880537 0.00115645 0.001004657 0.001072421 0.001316692 0.001727488 0.000848999 0.000654233 0.000951126 0.000878381 0.00101632 0.001039601 0.000807556 0.001022137 0.00105386 0.000855076 0.000976464 0.00073727 0.001490893 0.000595048 0.000639979 0.000608122 0.000573587 0.00046198 0.000791603 0.001835291 0.000973419 0.000929253 0.001578435 0.001085093 0.001025656 0.0012163 0.000622252 0.000883196 Alanine 1.476 1.4869 0.002505196 0.002205729 0.001705366 0.001718553 0.00267724 0.00230685 0.001999424 0.002732722 0.002110224 0.001659058 0.00215343 0.001994585 0.001547724 0.00169315 0.002158878 0.001902732 0.001727397 0.001807545 0.002185281 0.001895797 0.002271159 0.002263215 0.002515152 0.001284671 0.002131727 0.001848256 0.001561696 0.005571886 0.003311808 0.001684852 0.001194363 0.001808556 0.002841439 0.001582231 0.002345375 0.001939774 0.002025332 0.002394297 0.001269109 0.002719745 0.002416748 0.003436212 0.002277731 0.002661786 0.001580423 0.002309577 0.000811504 0.002259086 0.003734844 0.008527571 0.007377426 0.011861913 0.006451634 0.006841985 0.002670939 0.002677949 0.001894647 0.002075719 0.003125252 0.00214809 0.002084589 0.002497533 0.00102758 0.001994483 Lactate 1.3399 1.3499 0.007010305 0.002673501 0.001444092 0.001599894 0.004479077 0.001965883 0.001599865 0.002738121 0.002121918 0.002156751 0.001804233 0.001938364 0.001994907 0.00172996 0.002029061 0.001506563 0.001911118 0.00195296 0.002124916 0.001843683 0.003966286 0.001927409 0.002537337 0.002133424 0.002113928 0.002457352 0.001681931 0.009958413 0.004634246 0.001950487 0.00200844 0.00413221 0.00595511 0.002447462 0.008664421 0.004405039 0.00192231 0.002445965 0.002257777 0.004784435 0.002650347 0.006507878 0.00278925 0.002992691 0.002076655 0.004203499 0.001004842 0.002129612 0.03497336 0.010614539 0.009979274 0.011301813 0.010767576 0.010021685 0.002132115 0.002449639 0.002545974 0.001697604 0.002912927 0.002744028 0.003220667 0.002670663 0.00161893 0.001841462 Leucine 0.9594 0.9693 0.000906892 0.000831076 0.000735678 0.000925377 0.001074782 0.00071626 0.000722528 0.000943036 0.000824854 0.000675134 0.000782321 0.000619945 0.000612885 0.000759644 0.000938519 0.00065799 0.000669751 0.000953307 0.00074536 0.001065568 0.00107797 0.000809229 0.001289136 0.000753171 0.001105903 0.001318095 0.000674813 0.003642772 0.001437566 0.000525262 0.000817254 0.000909991 0.001370887 0.000812635 0.001297547 0.00113427 0.000640809 0.00067193 0.000631986 0.000849593 0.000914605 0.000674073 0.000693594 0.00079051 0.000748078 0.000797359 0.000963395 0.000809698 0.001106234 0.004061607 0.004163903 0.00401443 0.003289835 0.003081656 0.00079242 0.001094914 0.000897959 0.000741395 0.002080775 0.00080009 0.000812491 0.000971318 0.000562061 0.000645549 Methylguanidine 2.8302 2.8396 0.001027937 0.001146973 0.000829858 0.001326222 0.00132281 0.000942793 0.001174463 0.001130431 0.001257169 0.001132077 0.001448398 0.001409795 0.001255041 0.001363772 0.001387664 0.001794927 0.001322038 0.00179188 0.00148396 0.001710642 0.002714738 0.001298536 0.001461961 0.001284824 0.001472817 0.001206041 0.000557882 0.000377718 0.000823202 0.001754329 0.000716704 0.00145667 0.000859354 0.001476599 0.000718878 0.001391544 0.001181504 0.001331428 0.001286328 0.001243283 0.000908638 0.002281584 0.001346651 0.001390972 0.001048055 0.001456633 0.000506512 0.001464863 0.001271826 0.000161609 0.000105891 0.000137432 0.000207391 9.08E-05 0.000699998 0.001282443 0.001129255 0.002542072 0.001296664 0.001540941 0.001689657 0.002116198 0.001230799 0.001310092 Methylmalonate 1.2252 1.2343 0.001161235 0.001671462 0.001449657 0.001606383 0.00192008 0.00124562 0.001615079 0.002039219 0.002260861 0.001907017 0.001173863 0.002144198 0.001142297 0.002200296 0.001233155 0.00127585 0.001813069 0.001549072 0.002966821 0.001299783 0.002172429 0.002157805 0.001626006 0.001254224 0.001874833 0.001580426 0.001287915 0.000418533 0.000666937 0.001750118 0.001226137 0.001559454 0.001046201 0.001399032 0.001046884 0.001158396 0.001618628 0.003287486 0.001789407 0.002354743 0.001423033 0.001488927 0.001567216 0.002361032 0.001555621 0.001946923 0.00036662 0.001441943 0.001128925 0.000266618 0.00018947 0.000180446 0.000348743 0.000170429 0.00121336 0.001108825 0.00189912 0.000915416 0.000891304 0.001478515 0.001299827 0.00132669 0.001109409 0.001431008 Methylsuccinate 1.0978 1.1074 0.000585335 0.000766172 0.000532798 0.000799772 0.00119138 0.000592625 0.000565551 0.000754198 0.000936637 0.000824351 0.000788462 0.000751685 0.000956556 0.000855414 0.000669516 0.000562097 0.000786356 0.000830864 0.000809418 0.000768118 0.00090061 0.000755244 0.001040042 0.000678426 0.000956921 0.000981729 0.000540547 0.00035707 0.000588928 0.000542706 0.000452777 0.000533617 0.000578096 0.00058333 0.000567493 0.001116896 0.000666692 0.000941862 0.001625621 0.000842487 0.000518019 0.000555076 0.001123258 0.000685837 0.000507339 0.001452062 0.000193839 0.000639721 0.000547826 0.000131757 0.000100273 8.45E-05 0.000123328 0.000103084 0.001439049 0.000662277 0.000932759 0.000572803 0.000410648 0.000576606 0.000701744 0.000747984 0.000533867 0.000452562 N-Phenylacetylglycine 3.7004 3.709 0.00583073 0.007198915 0.004850542 0.007609171 0.007540426 0.004654592 0.008778423 0.006362021 0.007533305 0.005924055 0.007282587 0.007509141 0.004716997 0.00562207 0.007155553 0.007098658 0.007612613 0.006655499 0.00824421 0.00620466 0.005223866 0.005607723 0.006398768 0.004584327 0.011600512 0.008670457 0.006957302 0.007745485 0.008230259 0.009017052 0.007458393 0.007628944 0.007004717 0.006736149 0.004179619 0.007453225 0.013778455 0.006330723 0.007484071 0.007482214 0.007735662 0.005044288 0.005686909 0.008486608 0.006636142 0.007625646 0.005698855 0.00844895 0.006115861 0.008666229 0.009471128 0.008738318 0.007914561 0.009706383 0.01179171 0.007268064 0.005488848 0.00649897 0.006339211 0.006900447 0.007733723 0.007292887 0.003549009 0.007811022 N,N-Dimethylformamide 3.0173 3.0241 0.002128997 0.002455339 0.00135768 0.001944173 0.00239246 0.001807745 0.001516508 0.001239927 0.001899262 0.001373129 0.001880732 0.0013867 0.001267817 0.001851747 0.002105906 0.001436392 0.001425247 0.002458234 0.001463673 0.002168913 0.001965913 0.001858215 0.001774394 0.001571813 0.001531333 0.001871917 0.000758937 0.0012484 0.000950021 0.001309879 0.000850508 0.000983296 0.001511803 0.001139218 0.001020618 0.00157053 0.001891812 0.001745642 0.001690838 0.001642784 0.001949057 0.001829427 0.001460533 0.001571565 0.00140886 0.001516659 0.000770202 0.001892325 0.001875241 0.000224508 0.000187995 0.000180273 0.000220709 0.000125606 0.00077988 0.00172516 0.00203468 0.002228895 0.001963371 0.002019583 0.001983403 0.002400197 0.001564746 0.001652096 Phenylalanine 7.4218 7.4349 0.002622855 0.000988288 0.001663527 0.002733707 0.003296506 0.002464083 0.001162061 0.00113718 0.002505269 0.001721283 0.002297189 0.004284288 0.005416322 0.001550204 0.001886755 0.001680519 0.003871475 0.002167665 0.002488645 0.002632196 0.002055123 0.003215672 0.003171634 0.00163725 0.001072974 0.00240414 0.001550769 0.001074842 0.001214954 0.000457182 0.002526949 0.002390299 0.00200503 0.000964512 0.001474032 0.002590672 0.001843834 0.00182337 0.005893479 0.001821226 0.00234789 0.000756232 0.0012456 0.001056228 0.002492991 0.001101217 0.001649603 0.003306207 0.002675509 0.001349662 0.00095316 0.000955881 0.00077712 0.000930543 0.0028649 0.000443339 0.001797088 0.00117831 0.001595429 0.001389199 0.002640987 0.001262382 0.003539101 0.003304406 Propylene glycol 1.1346 1.146 0.001419596 0.005809983 0.001560915 0.000830586 0.00069842 0.000593525 0.001384038 0.00058751 0.001679514 0.001194926 0.002990447 0.00098478 0.00089254 0.000729796 0.001134167 0.000521327 0.000914105 0.000853255 0.000757596 0.000631159 0.001536532 0.000627466 0.000979329 0.00062649 0.000851337 0.001561246 0.000547037 0.000459312 0.001914228 0.000620869 0.000808049 0.000574748 0.000331384 0.000690696 0.000818617 0.000626454 0.00128789 0.000531449 0.000711626 0.001451299 0.001604572 0.001136298 0.002031784 0.00201497 0.000598706 0.001447212 0.001932148 0.003531354 0.002255607 0.000134611 0.000128859 9.97E-05 0.00019684 0.000138833 0.001426158 0.000529608 0.000659497 0.001693885 0.001344522 0.00097662 0.000730119 0.000535527 0.000554799 0.000992908 Pyruvate 2.3801 2.3878 0.001348066 0.001032178 0.000996059 0.001348501 0.001164658 0.001061576 0.001093612 0.000896836 0.001003 0.000792718 0.00079429 0.001079192 0.000676988 0.000811439 0.000985043 0.000722386 0.000913444 0.001257812 0.000803606 0.001397968 0.000931786 0.0009458 0.000993039 0.000740343 0.000962334 0.001092098 0.000720373 0.002154577 0.001173258 0.001160901 0.000776784 0.00112106 0.001714155 0.001109529 0.001128101 0.001218609 0.001080226 0.000898802 0.000712726 0.003909468 0.001431894 0.001415133 0.001039755 0.00113887 0.001264863 0.001062163 0.000612116 0.001173422 0.002198545 0.001685352 0.001925554 0.001615957 0.004322949 0.000988615 0.000623863 0.001553697 0.000862487 0.001586135 0.001596831 0.001297807 0.001728181 0.001262551 0.001596536 0.001494783 Riboflavin 7.9608 7.9688 0.00024914 0.000353092 0.0003331 0.00034047 0.001769331 0.000374889 0.000225917 0.000230639 0.000343642 0.00063041 0.001087167 0.000252939 0.000149642 0.000455452 0.000281158 0.000684159 0.000229827 0.000369565 0.000330781 0.000326967 0.000320406 0.000458643 0.000393411 0.000238211 0.000330904 0.000374938 0.000190339 0.000132486 0.000287073 0.000273984 0.000270945 0.00103855 0.000257664 0.000311624 0.000220588 0.000527207 0.004738644 0.000527766 0.000824127 0.000314862 0.000478673 0.000355095 0.000482581 0.000230423 0.000376638 0.00025918 0.000262209 0.000332873 0.000195363 7.31E-05 4.36E-05 4.01E-05 0.001359404 0.000113608 0.000248315 0.000266081 0.000383741 0.000311524 0.000162949 0.001505403 0.00029091 0.000277084 0.00027899 0.000385252 Succinate 2.4039 2.4147 0.003379912 0.004121567 0.002179107 0.002573033 0.004874029 0.003493628 0.002256638 0.001516648 0.002252693 0.001891688 0.004143071 0.002097446 0.00368559 0.002389463 0.003494579 0.002071917 0.004079681 0.00486502 0.002306323 0.003368349 0.002824329 0.001911933 0.002688496 0.001862116 0.002623993 0.002396386 0.001563059 0.00375852 0.002412423 0.001995615 0.002737368 0.002410919 0.003396981 0.00215832 0.003199692 0.003246294 0.002303319 0.002315974 0.004796948 0.003501384 0.003708447 0.004339962 0.003594362 0.00454495 0.006956109 0.003254027 0.002465154 0.003741593 0.001948345 0.002714867 0.002970551 0.002798696 0.005497607 0.001721713 0.000825539 0.008735825 0.003213799 0.004227313 0.003694851 0.002830084 0.003034293 0.003982586 0.003121102 0.005247937 Trigonelline 9.1212 9.1375 0.000305592 0.000129967 2.45E-05 0.000166114 0.000333813 0.000296683 0.000222095 0.000167693 6.90E-05 0.000402163 0.000209682 0.000276708 0.000143237 9.43E-05 0.00035967 0.000315372 4.67E-05 9.18E-05 6.73E-05 0.000112836 7.43E-05 7.36E-05 0.000123477 0.000108694 0.000146021 9.42E-05 0.000140246 5.61E-05 0.000100292 0.000115687 0.000147996 0.000914874 0.000144544 0.000183008 0.000208276 0.000187304 0.000144754 2.08E-05 0.000127886 4.66E-05 0.000138887 0.000581705 0.000104388 8.44E-05 0.000145825 0.000141652 5.89E-06 0.000449247 0.000129069 2.60E-05 3.06E-05 1.06E-05 1.22E-05 1.50E-05 9.53E-05 7.62E-06 5.88E-05 0.000194372 1.59E-05 9.98E-05 0.000375621 6.76E-05 2.33E-05 0.000260068 Urea 5.6982 5.9646 0.141813676 0.147552059 0.121925453 0.12534296 0.178942365 0.118101897 0.084859561 0.069662145 0.177583201 0.070701447 0.17267006 0.124134612 0.09861804 0.161739888 0.068530108 0.120119656 0.108321998 0.15445136 0.17734518 0.120034328 0.115580745 0.117768882 0.179431053 0.050454489 0.169804948 0.164944794 0.088780231 0.039238857 0.108510219 0.104566781 0.133007825 0.148602712 0.087378584 0.146999076 0.06209552 0.146932343 0.230499826 0.086593527 0.120668363 0.102119274 0.191912735 0.119594038 0.095907794 0.196468818 0.087291713 0.110789158 0.018157768 0.062290483 0.126974514 0.025479583 0.014038921 0.009433651 0.00779106 0.016452443 0.083866941 0.037708473 0.075742495 0.071965207 0.067443673 0.084964769 0.170942556 0.141650897 0.078341456 0.087800152 Valine 1.051 1.0582 0.000428799 0.000426623 0.00040203 0.000344588 0.000532268 0.000360595 0.000340952 0.000329174 0.000469119 0.000401324 0.00044678 0.000413198 0.000348987 0.000462002 0.000402984 0.000380291 0.000368206 0.000467466 0.000434914 0.000507394 0.000646296 0.000410663 0.000730717 0.000345238 0.000535049 0.000644507 0.000361043 0.003514693 0.000878663 0.000233723 0.000396612 0.000409883 0.000984293 0.000353152 0.000735861 0.000672164 0.000342166 0.000422987 0.000321385 0.000408373 0.000461109 0.000400551 0.000440686 0.000349826 0.000271626 0.000475227 0.000120667 0.000372906 0.000346045 0.003996641 0.003525457 0.003495911 0.002962381 0.002825666 0.000991138 0.00036202 0.000605003 0.000348991 0.000504985 0.000415976 0.000486535 0.000592061 0.000312554 0.000299786 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB ID PubChem KEGG ppm (multiplicity) Level of confidence3 3-Hydroxyisobutyrate HMDB0000023 440873 C06001 1,11 (d), 2,65 (m), 3,68 (m) Putative (MSI Level 2)  1-Methylhistidine HMDB0000001 92105 C01152 3.34 (s), 7.01 (s), 8.15 (s) Putative (MSI Level 2)  1-Methylnicotinamide HMDB0000699 457 C02918 4.49 (s); 8.91 (s); 8.98 (s); 9.29 (s); Putative (MSI Level 2)  2-Aminoadipate HMDB0302754 469 C00956 1.63 (m), 1.81 (m), 2.07 (m), 2.23 (t), 2.33 (m), 3.86 (m) Putatively characterized compound class (MSI 3) 3-Hydroxyisovalerate HMDB0000754 69362 C20827 1.25 (s), 2.35 (s) Putative (MSI Level 2)  3-Methyl-2-oxovalerate HMDB0000491 439286 C00671 0.92 (d), 1.10 (d), 2.20 (m), 2.55 (m) Putative (MSI Level 2)  4-Aminohippurate HMDB0001867 2148 D06890 3.85 (s), 6.60 (d), 6.74 (d), 7.75 (d) Putative (MSI Level 2)  4-Hydroxyphenyl acetate HMDB0060390 96009 C13636 3.54 (s), 6.70 (d), 7.05 (d) Putative (MSI Level 2)  Acetate HMDB0000042 176 C00033 1.92 (s) Putative (MSI Level 2)  Alanine HMDB0000161 5950 C00041 1.48 (d), 3.78 (q) Putative (MSI Level 2)  alpha-Hydroxyisobutyrate HMDB0000729 11671 NA 1.26 (s), 1.31 (s) Putative identification (MSI Level 2)  Betaine HMDB0000043 247 C00719 3.27 (s), 3.90 (s) Putative (MSI Level 2)  Butyrate HMDB0000039 264 C00246 0.88 (t), 1.54 (m), 2.14 (t) Putative (MSI Level 2)  cis-Aconitate HMDB0000072 643757 C00417 3,44 (d), 6,58 (s) Putative (MSI Level 2)  Citrate HMDB0000094 311 C00158 2.52 (dd), 2.67 (dd) Putative (MSI Level 2)  Creatine HMDB0000064 586 C00300 3.04 (s), 3.93 (s) Putative (MSI Level 2)  Creatinine HMDB0000562 588 C00791 3.05 (s), 4.06 (s) Putative (MSI Level 2)  D-Glucuronate HMDB0000127 444791 C00191 5.26 (d), 3.20–4.00 (m) Putative (MSI Level 2)  Dimethylamine HMDB0000087 674 C00543 2.71 ppm (s) Putative (MSI Level 2)  Ethanol HMDB0000108 702 C00469 1.17 (t), 3,65 (q) Putative (MSI Level 2)  Formate HMDB0000142 284 C00058 8.44 (s) Putative (MSI Level 2)  Fumarate HMDB0000134 444972 C00122 6.51 (s) Putative (MSI Level 2)  Glycine HMDB0000123 750 C00037 3.56 (s) Putative (MSI Level 2)  Glycolate HMDB0000115 757 C03547 3.98 (s) Putative (MSI Level 2)  Hippurate HMDB0000714 464 C01586 3.96 (d), 7.54 (m), 7,63 (tt) 7.83 (dd) Putative (MSI Level 2)  Histidine HMDB0000177 6274 C00135 3.15 (dd), 3.24 (dd), 3.98 (t), 7.07 (s), 7.82 (s) Putative (MSI Level 2)  Homovanillic acid HMDB0000118 1738 C05582 3.43 (s), 6.76 (d), 6.79 (dd), 7.10 (d) Putative (MSI Level 2)  Hypoxanthine HMDB0000157 790 C00262 8,18 (s), 8.20 (s) Putative (MSI Level 2)  Inosine HMDB0000195 6021 C00294 3.86 (dd), 3.93 (dd), 4.34 dd),4.38 (td), 4.78 (dd), 6.09 (d), 8.49 (s) Putative (MSI Level 2)  Isoleucine HMDB0000172 6306 C00407 0.94 (t), 1.02 (d), 1.28 (m), 1.46 (m), 3.67 (d) Putative (MSI Level 2)  Lactate HMDB0000190 107689 C00186 1.33 (d), 4.11 (q) Putative (MSI Level 2)  Leucine HMDB0000687 6106 C00123 0.96 (d), 0.97 (d), 1.69 (m), 1.70 (m), 3.74 (t) Putative (MSI Level 2)  Methylguanidine HMDB0001522 10111 C02294 2.99 (s) Putatively characterized compound class (MSI 3) Methylmalonate HMDB0000202 487 C02170 1.23 (d) Putative (MSI Level 2)  Methylsuccinate HMDB0001844 6950476 NA 1,09 (d), 2.12 (dd), 2.51 (dd), 2.61 (dd) Putative (MSI Level 2)  N-Phenylacetylglycine HMDB0000821 68144 C05598 3.64 (s), 3.82 (s), 7.20–7.40 (m) Putative (MSI Level 2)  N,N-Dimethylformamide HMDB0001888 6228 C03134 2.91 (s), 2.99 (s), 8.03 (s) Putative (MSI Level 2)  Phenylalanine HMDB0000159 6140 C00079 3.15 (dd/m), 4.00 (m), 7.32 (m) Putative (MSI Level 2)  Propylene glycol HMDB0001881 259994 C00583 1.13 (d), 3,43 (dd), 3,53 (dd), 3,86 m) Putative (MSI Level 2)  Pyruvate HMDB0000243 1060 C00022 2.37 (s) Putative (MSI Level 2)  Riboflavin HMDB0000244 493570 C00255  2.38 (2), 3.50 (dd), 3.70 (td), 3.81 (ddd), 384 (t), 4.02 (ddd), 3.24 (dd), 7.29 (s) Putative (MSI Level 2)  Succinate HMDB0000254 1110 C00042 2.41 (s) Putative (MSI Level 2)  Trigonelline HMDB0000875 5570 C01004 4.43 (s), 7.11 (d), 8.07 (d), 8.85 (s) Putative (MSI Level 2)  Urea HMDB0000294 1176 C00086 5.83 (br s) Putative (MSI Level 2)  Valine HMDB0000883 6287 C00183 0.99 (d), 1.04 (d), 2.27 (m), 3.62 (d) Putative (MSI Level 2)  METABOLITES_END #END