#METABOLOMICS WORKBENCH stephensondj_20230908_115906 DATATRACK_ID:4299 STUDY_ID:ST002857 ANALYSIS_ID:AN004679 VERSION 1 CREATED_ON 09-13-2023 #PROJECT PR:PROJECT_TITLE Intracerebroventricular Transplantation of Foetal Allogeneic Neural Stem Cells PR:PROJECT_TITLE in Patients with Secondary Progressive Multiple Sclerosis (hNSC-SPMS): a phase I PR:PROJECT_TITLE dose-escalation clinical trial PR:PROJECT_TYPE MS untargeted analysis PR:PROJECT_SUMMARY SUMMARY This is an open-label, first-in-human, dose-escalation phase I study PR:PROJECT_SUMMARY (NCT03282760, EudraCT2015‐004855‐37) to determine the feasibility, safety, PR:PROJECT_SUMMARY and tolerability of the transplantation of allogeneic human neural PR:PROJECT_SUMMARY stem/progenitor cells (hNSCs) for the treatment of progressive multiple PR:PROJECT_SUMMARY sclerosis. We report the analysis of 1 year of data from the first cohort of 15 PR:PROJECT_SUMMARY patients from two trial sites that received increasing numbers of allogeneic PR:PROJECT_SUMMARY hNSCs delivered via intracerebroventricular injection in combination with an PR:PROJECT_SUMMARY immunosuppressive regimen. No treatment-related deaths nor serious adverse PR:PROJECT_SUMMARY events (AEs) were observed over the 12-month follow-up. Participants displayed PR:PROJECT_SUMMARY stability of clinical and laboratory parameters, as well as lesion load and PR:PROJECT_SUMMARY activity at the brain MRIs, compared to study entry. Longitudinal metabolomics PR:PROJECT_SUMMARY and lipidomics analyses of cerebrospinal fluid and serum from these patients PR:PROJECT_SUMMARY identified time and dose-dependent responses, with increased levels of free PR:PROJECT_SUMMARY fatty acids and acylcarnitines in the CSF, especially at the highest dose of PR:PROJECT_SUMMARY injected hNSCs at the one-year follow-up time point. Finally, a significant PR:PROJECT_SUMMARY inverse correlation was found between the highest dose of injected hNSCs and the PR:PROJECT_SUMMARY smaller parenchymal brain volume change (PBVC; Spearman’s rho= -0.7, p= 0.03), PR:PROJECT_SUMMARY clinical covariates that correlated with CSF levels of free fatty acids, PR:PROJECT_SUMMARY acyl-carnitines, oxylipins, conjugated bile acids and purine breakdown and PR:PROJECT_SUMMARY deamination products, such as hypoxanthine. The absence of AEs and the stability PR:PROJECT_SUMMARY of functional and structural outcomes is reassuring in terms of risks and PR:PROJECT_SUMMARY represent a main milestone to rigorously address the challenges for the safe PR:PROJECT_SUMMARY translation of key principles of stem cell biology into effective regenerative PR:PROJECT_SUMMARY medicines. PR:INSTITUTE University of Colorado PR:DEPARTMENT Department of Biochemistry and Molecular Genetics PR:LABORATORY Angelo D’Alessandro PR:LAST_NAME Stephenson PR:FIRST_NAME Daniel PR:ADDRESS Research 1 South L18-1303 12801 E. 17th Ave., Aurora, Colorado, 80045, USA PR:EMAIL daniel.stephenson@cuanschutz.edu PR:PHONE 303-724-3339 PR:DOI http://dx.doi.org/10.21228/M8G43R #STUDY ST:STUDY_TITLE Intracerebroventricular Transplantation of Foetal Allogeneic Neural Stem Cells ST:STUDY_TITLE in Patients with Secondary Progressive Multiple Sclerosis (hNSC-SPMS): a phase I ST:STUDY_TITLE dose-escalation clinical trial - Metabolomics Analysis of Human CSF ST:STUDY_SUMMARY This is an open-label, first-in-human, dose-escalation phase I study ST:STUDY_SUMMARY (NCT03282760, EudraCT2015‐004855‐37) to determine the feasibility, safety, ST:STUDY_SUMMARY and tolerability of the transplantation of allogeneic human neural ST:STUDY_SUMMARY stem/progenitor cells (hNSCs) for the treatment of progressive multiple ST:STUDY_SUMMARY sclerosis. We report the analysis of 1 year of data from the first cohort of 15 ST:STUDY_SUMMARY patients from two trial sites that received increasing numbers of allogeneic ST:STUDY_SUMMARY hNSCs delivered via intracerebroventricular injection in combination with an ST:STUDY_SUMMARY immunosuppressive regimen. No treatment-related deaths nor serious adverse ST:STUDY_SUMMARY events (AEs) were observed over the 12-month follow-up. Participants displayed ST:STUDY_SUMMARY stability of clinical and laboratory parameters, as well as lesion load and ST:STUDY_SUMMARY activity at the brain MRIs, compared to study entry. Longitudinal metabolomics ST:STUDY_SUMMARY and lipidomics analyses of cerebrospinal fluid and serum from these patients ST:STUDY_SUMMARY identified time and dose-dependent responses, with increased levels of free ST:STUDY_SUMMARY fatty acids and acylcarnitines in the CSF, especially at the highest dose of ST:STUDY_SUMMARY injected hNSCs at the one-year follow-up time point. Finally, a significant ST:STUDY_SUMMARY inverse correlation was found between the highest dose of injected hNSCs and the ST:STUDY_SUMMARY smaller parenchymal brain volume change (PBVC; Spearman’s rho= -0.7, p= 0.03), ST:STUDY_SUMMARY clinical covariates that correlated with CSF levels of free fatty acids, ST:STUDY_SUMMARY acyl-carnitines, oxylipins, conjugated bile acids and purine breakdown and ST:STUDY_SUMMARY deamination products, such as hypoxanthine. The absence of AEs and the stability ST:STUDY_SUMMARY of functional and structural outcomes is reassuring in terms of risks and ST:STUDY_SUMMARY represent a main milestone to rigorously address the challenges for the safe ST:STUDY_SUMMARY translation of key principles of stem cell biology into effective regenerative ST:STUDY_SUMMARY medicines. ST:INSTITUTE University of Colorado ST:DEPARTMENT Department of Biochemistry and Molecular Genetics ST:LABORATORY Angelo D’Alessandro ST:LAST_NAME Stephenson ST:FIRST_NAME Daniel ST:ADDRESS Research 1 South L18-1303 12801 E. 17th Ave., Aurora, Colorado, 80045, USA ST:EMAIL daniel.stephenson@cuanschutz.edu ST:PHONE 303-724-3339 ST:SUBMIT_DATE 2023-09-08 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1151 DS1-123-005 TimeGroup:FU1 RAW_FILE_NAME=DS1-123-005+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-005-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-005+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-005-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-005-neg_oxylipinsCSF.mzXML; ID=1 SUBJECT_SAMPLE_FACTORS 1219 DS1-123-032 TimeGroup:FU1 RAW_FILE_NAME=DS1-123-032+pos_metabolomicsCSF.mzXML; 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RAW_FILE_NAME=DS1-123-050+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-050-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-050-neg_oxylipinsCSF.mzXML; ID=37 SUBJECT_SAMPLE_FACTORS 1151 DS1-123-071 TimeGroup:REND RAW_FILE_NAME=DS1-123-071+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-071-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-071+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-071-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-071-neg_oxylipinsCSF.mzXML; ID=38 SUBJECT_SAMPLE_FACTORS 1252 DS1-123-087 TimeGroup:REND RAW_FILE_NAME=DS1-123-087+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-087-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-087+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-087-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-087-neg_oxylipinsCSF.mzXML; ID=39 SUBJECT_SAMPLE_FACTORS 1210 DS1-123-102 TimeGroup:REND RAW_FILE_NAME=DS1-123-102+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-102-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-102+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-102-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-102-neg_oxylipinsCSF.mzXML; ID=40 SUBJECT_SAMPLE_FACTORS 1194 DS1-123-106 TimeGroup:REND RAW_FILE_NAME=DS1-123-106+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-106-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-106+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-106-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-106-neg_oxylipinsCSF.mzXML; ID=41 SUBJECT_SAMPLE_FACTORS 1181 DS1-123-116 TimeGroup:REND RAW_FILE_NAME=DS1-123-116+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-116-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-116+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-116-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-116-neg_oxylipinsCSF.mzXML; ID=42 SUBJECT_SAMPLE_FACTORS 1243 DS1-123-117 TimeGroup:REND RAW_FILE_NAME=DS1-123-117+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-117-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-117+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-117-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-117-neg_oxylipinsCSF.mzXML; ID=43 SUBJECT_SAMPLE_FACTORS 1296 DS1-123-123 TimeGroup:REND RAW_FILE_NAME=DS1-123-123+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-123-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-123+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-123-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-123-neg_oxylipinsCSF.mzXML; ID=44 SUBJECT_SAMPLE_FACTORS 1323 DS1-123-131 TimeGroup:REND RAW_FILE_NAME=DS1-123-131+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-131-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-131+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-131-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-131-neg_oxylipinsCSF.mzXML; ID=45 SUBJECT_SAMPLE_FACTORS 1326 DS1-123-133 TimeGroup:REND RAW_FILE_NAME=DS1-123-133+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-133-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-133+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-133-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-133-neg_oxylipinsCSF.mzXML; ID=46 SUBJECT_SAMPLE_FACTORS 1326 DS1-123-145 TimeGroup:REND RAW_FILE_NAME=DS1-123-145+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-145-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-145+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-145-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-145-neg_oxylipinsCSF.mzXML; ID=47 SUBJECT_SAMPLE_FACTORS 1151 DS1-123-001 TimeGroup:START RAW_FILE_NAME=DS1-123-001+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-001-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-001+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-001-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-001-neg_oxylipinsCSF.mzXML; ID=48 SUBJECT_SAMPLE_FACTORS 1178 DS1-123-003 TimeGroup:START RAW_FILE_NAME=DS1-123-003+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-003-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-003+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-003-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-003-neg_oxylipinsCSF.mzXML; ID=49 SUBJECT_SAMPLE_FACTORS 1219 DS1-123-014 TimeGroup:START RAW_FILE_NAME=DS1-123-014+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-014-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-014+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-014-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-014-neg_oxylipinsCSF.mzXML; ID=50 SUBJECT_SAMPLE_FACTORS 1228 DS1-123-015 TimeGroup:START RAW_FILE_NAME=DS1-123-015+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-015-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-015+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-015-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-015-neg_oxylipinsCSF.mzXML; ID=51 SUBJECT_SAMPLE_FACTORS 1249 DS1-123-025 TimeGroup:START RAW_FILE_NAME=DS1-123-025+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-025-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-025+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-025-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-025-neg_oxylipinsCSF.mzXML; ID=52 SUBJECT_SAMPLE_FACTORS 1289 DS1-123-039 TimeGroup:START RAW_FILE_NAME=DS1-123-039+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-039-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-039+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-039-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-039-neg_oxylipinsCSF.mzXML; ID=53 SUBJECT_SAMPLE_FACTORS 1323 DS1-123-051 TimeGroup:START RAW_FILE_NAME=DS1-123-051+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-051-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-051+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-051-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-051-neg_oxylipinsCSF.mzXML; ID=54 SUBJECT_SAMPLE_FACTORS 1210 DS1-123-076 TimeGroup:START RAW_FILE_NAME=DS1-123-076+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-076-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-076+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-076-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-076-neg_oxylipinsCSF.mzXML; ID=55 SUBJECT_SAMPLE_FACTORS 1252 DS1-123-081 TimeGroup:START RAW_FILE_NAME=DS1-123-081+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-081-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-081+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-081-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-081-neg_oxylipinsCSF.mzXML; ID=56 SUBJECT_SAMPLE_FACTORS 1296 DS1-123-085 TimeGroup:START RAW_FILE_NAME=DS1-123-085+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-085-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-085+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-085-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-085-neg_oxylipinsCSF.mzXML; ID=57 SUBJECT_SAMPLE_FACTORS 1181 DS1-123-099 TimeGroup:START RAW_FILE_NAME=DS1-123-099+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-099-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-099+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-099-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-099-neg_oxylipinsCSF.mzXML; ID=58 SUBJECT_SAMPLE_FACTORS 1243 DS1-123-109 TimeGroup:START RAW_FILE_NAME=DS1-123-109+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-109-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-109+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-109-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-109-neg_oxylipinsCSF.mzXML; ID=59 SUBJECT_SAMPLE_FACTORS 1194 DS1-123-114 TimeGroup:START RAW_FILE_NAME=DS1-123-114+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-114-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-114+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-114-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-114-neg_oxylipinsCSF.mzXML; ID=60 SUBJECT_SAMPLE_FACTORS 1326 DS1-123-130 TimeGroup:START RAW_FILE_NAME=DS1-123-130+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-130-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-130+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-130-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-130-neg_oxylipinsCSF.mzXML; ID=61 SUBJECT_SAMPLE_FACTORS 1326 DS1-123-142 TimeGroup:START RAW_FILE_NAME=DS1-123-142+pos_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-142-neg_metabolomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-142+pos_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-142-neg_lipidomicsCSF.mzXML; RAW_FILE_NAME=DS1-123-142-neg_oxylipinsCSF.mzXML; ID=62 #COLLECTION CO:COLLECTION_SUMMARY lumbar puncture for serum and CSF collection (stored at -80°C) CO:SAMPLE_TYPE CSF #TREATMENT TR:TREATMENT_SUMMARY A total of 180 candidates volunteered between September 26, 2017, and January TR:TREATMENT_SUMMARY 13, 2020. The study was conducted in three centers. Two Italian centers, the TR:TREATMENT_SUMMARY ‘IRCCS Casa Sollievo della Sofferenza’ Research Hospital (Site 1) and the TR:TREATMENT_SUMMARY ‘Santa Maria di Terni’ Hospital (Site 2) recruited patients and performed TR:TREATMENT_SUMMARY the MRI examinations. The Multiple Sclerosis Centre of the Neurocentre of TR:TREATMENT_SUMMARY Southern Switzerland (Site 3) performed the magnetic resonance imaging (MRI) TR:TREATMENT_SUMMARY analysis. The ICVI of the ACT was performed at Site 2. Screening was done one TR:TREATMENT_SUMMARY month prior to enrolment in the study. The run-in period started after the TR:TREATMENT_SUMMARY screening examination (Run-in-START) and lasted three months (Run-in-END). After TR:TREATMENT_SUMMARY screening in the two recruiting centers (as above), n= 15 subjects with active TR:TREATMENT_SUMMARY and non-active SPMS suffering from progressive disability were found to be TR:TREATMENT_SUMMARY eligible, consented, and were assigned a unique identification number. TR:TREATMENT_SUMMARY Participants, nine females and six males, had a mean age of 50 years (range: TR:TREATMENT_SUMMARY 38–57), and were recruited in similar proportions by the two study sites. The TR:TREATMENT_SUMMARY mean EDSS was 7.6 (range 7–8), mean disease duration was 23 years (range TR:TREATMENT_SUMMARY 14–30), and mean time from diagnosis to secondary progression was 10 years TR:TREATMENT_SUMMARY (range: 1–20). The hNSC-SPMS study was advertised using the website of the TR:TREATMENT_SUMMARY hospitals and social media (eg Facebook and Twitter). The first patient TR:TREATMENT_SUMMARY selection was performed based on the documentation provided. Selected patients TR:TREATMENT_SUMMARY were then summoned in Site 1 and Site 2 (as above) for a first pre-screening TR:TREATMENT_SUMMARY meeting with the clinicians. Patients who agreed to participate were then TR:TREATMENT_SUMMARY subjected to the screening visit for the clinical trial. Following the surgical TR:TREATMENT_SUMMARY procedure, follow-up visits were performed monthly up to 12 months. Before TR:TREATMENT_SUMMARY transplantation, all patients underwent the following examinations (at both TR:TREATMENT_SUMMARY Run-in-START and Run-in-END): physical and neurological exams; vital signs; TR:TREATMENT_SUMMARY pregnancy tests (in fertile women); haematological and urine tests; lumbar TR:TREATMENT_SUMMARY puncture for serum and CSF collection (stored at -80°C); #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of metabolites and lipids from serum and cerebrospinal fluid (CSF) SP:SAMPLEPREP_SUMMARY was as follows: 40 µL CSF or serum was aliquoted into 2mL deep well plates SP:SAMPLEPREP_SUMMARY followed by an addition of 360 µL cold MeOH:MeCN:H2O (5:3:2, v:v:v). Plates SP:SAMPLEPREP_SUMMARY were then placed on a shaker at 4°C and plate shaker was set to 400 RPM for 30 SP:SAMPLEPREP_SUMMARY minutes. Insoluble material was pelleted by centrifugation (4000 RPM, 10 min) SP:SAMPLEPREP_SUMMARY and supernatants were isolated for analysis by UHPLC-MS. All 96-well plate SP:SAMPLEPREP_SUMMARY pipetting was done using Integra MINI 96 (Integra Biosciences). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolomics Positive Mode CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:COLUMN_TEMPERATURE 45 CH:FLOW_GRADIENT 0 min - 0.45 ml/min - 5% B, 0.5 min - 0.45ml/min - 5% B, 1.1 min - 0.45ml/min - CH:FLOW_GRADIENT 95% B, 2.75 min - 0.45ml/min - 95% B, 3 min - 0.45ml/min - 5% B, 5min - CH:FLOW_GRADIENT 0.45ml/min - 5%B CH:FLOW_RATE 0.45 ml/min CH:SOLVENT_A 0.1% Formic Acid in Water CH:SOLVENT_B 0.1% Formic Acid in ACN CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 120 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Software for Feature Assignments - El-Maven MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples DS1-123-005 DS1-123-032 DS1-123-035 DS1-123-046 DS1-123-057 DS1-123-070 DS1-123-072 DS1-123-094 DS1-123-100 DS1-123-103 DS1-123-125 DS1-123-134 DS1-123-139 DS1-123-146 DS1-123-027 DS1-123-031 DS1-123-058 DS1-123-063 DS1-123-073 DS1-123-093 DS1-123-111 DS1-123-124 DS1-123-136 DS1-123-148 DS1-123-011 DS1-123-018 DS1-123-037 DS1-123-043 DS1-123-080 DS1-123-083 DS1-123-105 DS1-123-127 DS1-123-007 DS1-123-021 DS1-123-028 DS1-123-042 DS1-123-050 DS1-123-071 DS1-123-087 DS1-123-102 DS1-123-106 DS1-123-116 DS1-123-117 DS1-123-123 DS1-123-131 DS1-123-133 DS1-123-145 DS1-123-001 DS1-123-003 DS1-123-014 DS1-123-015 DS1-123-025 DS1-123-039 DS1-123-051 DS1-123-076 DS1-123-081 DS1-123-085 DS1-123-099 DS1-123-109 DS1-123-114 DS1-123-130 DS1-123-142 Factors TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START 2-Oxoglutaramate 60469.2500 130675.1200 79362.9000 64120.9900 61904.0800 24602.0200 52981.8900 47107.8600 64364.8900 47280.3000 76854.5300 53725.1400 75353.3000 63932.6400 90353.7900 100484.5200 67701.2500 44799.6400 92763.1600 45960.8000 82357.2400 93370.8800 57741.0700 80858.8200 74367.8400 100350.3000 91978.3100 92387.8500 65024.5000 82104.3400 91765.1000 55119.0900 149846.6900 42962.2400 46530.9500 35097.1000 51980.0000 59554.5500 39021.3200 94774.7400 61850.4400 75768.8000 57002.4500 78809.9900 66474.6900 91956.9700 64597.5900 82862.2800 87763.9500 123159.5400 103118.6600 84473.2400 33980.7900 94202.7000 78276.3800 65347.6100 77813.4500 56656.6900 39118.8100 50557.7800 89820.5600 64550.7800 2S-5S-Methionine sulfoximine 3898.2100 2501.2600 5905.6000 2280.7800 3677.4000 3400.7300 1835.1600 2389.1900 8297.8500 3059.1700 12563.4500 2082.1600 5874.6200 1946.3900 4332.0700 2873.6900 2907.0600 2902.5400 4558.0600 6482.7700 2816.2700 4711.7000 1785.5200 2434.0400 4221.4700 1702.0400 3002.3200 8561.0700 3119.4900 5775.1000 2478.7000 3923.6800 2227.5600 3297.3400 7182.6000 3047.6200 11714.8200 2989.1600 4246.7700 2943.3000 3357.1400 2147.0300 4208.7800 5921.7000 2117.2000 4912.5300 3478.1400 2902.0000 4-Acetamidobutanoate 98259.9100 151720.7500 158324.0000 171602.2000 69449.3800 126857.1900 149073.7300 103045.8200 146226.0900 146568.4800 131976.7700 90516.7100 194037.4400 107678.5000 187023.1200 158254.9100 140686.1700 154193.1600 145091.8900 164063.8100 207215.2500 106822.0100 152390.6200 136182.3300 156862.1400 140702.7000 96077.6900 189206.9500 207447.1700 83361.0000 251118.3300 194980.6400 157214.4200 164172.3800 156601.7000 197767.5800 196984.2500 250949.7500 118238.4400 109934.3400 194107.6700 212900.5800 101888.7700 125936.5400 86289.2500 94627.3000 143026.3000 126128.7500 144259.0900 145419.7000 97092.3700 172776.5800 107090.2500 109488.7000 110915.2700 135468.6400 138868.0500 137016.5500 144832.6400 131462.4200 114008.7900 127297.5200 4-Pyridoxate 87148.2500 100614.3100 121610.7000 79123.8800 91584.5900 73904.2200 124946.0700 155078.4400 93906.0400 91395.3100 108009.7000 58366.4500 135871.6400 102225.7600 135270.3000 108030.9000 95830.1800 99264.3000 164243.6100 62762.9500 101977.2400 102749.9600 93689.5000 78083.0100 180963.3900 100477.9800 89690.7100 117238.9100 79657.1600 96367.4100 105059.7200 114131.9000 121034.2500 112854.2900 101917.0900 95406.0900 99018.4600 100757.0300 68573.4900 141878.3000 98718.8000 111848.7700 96842.9400 83504.0900 124325.8000 68483.2700 96646.5200 99774.4300 132740.4500 181366.5800 62591.3400 182642.0200 69608.7100 96212.6800 139595.8400 91055.3100 87932.0200 88803.3500 103291.3400 88007.7400 89355.0600 125728.5400 5-6-Dihydrothymine 253997.8300 164891.3800 266906.0300 207569.3000 124232.9600 205133.2500 156796.6900 71335.6400 193755.4800 429648.7800 607546.8800 183213.3000 597488.6900 234355.9800 360397.2800 132840.4400 212514.7700 133841.2700 128282.0000 345534.5900 210447.2500 169641.3900 121818.4700 219454.7500 334148.8100 174313.5000 186648.5200 239575.6200 259751.3000 105409.2500 368586.8400 126103.3800 144782.2700 168142.4700 300040.8400 226161.1200 166833.3300 649363.1900 124100.3800 105777.5700 427072.5900 199631.1700 221701.4200 784042.2500 217996.1700 183819.1700 216219.4200 518974.5000 182233.5200 239572.6200 112546.6500 290418.3400 146004.3600 168776.0000 91797.9000 102716.8400 424479.8400 215232.2500 183212.4500 327405.0900 190997.8600 214256.6200 5-6-Dihydrouracil 124291.9700 135858.4800 160622.9100 130572.6900 151840.4200 119308.7800 161209.5200 139537.1900 147334.2700 112844.2200 144598.8900 153531.5600 140755.7300 151274.2700 170363.4500 131928.3100 141791.8900 150597.6100 175228.3000 137355.3300 157748.6100 147849.4500 176773.6200 138917.0500 117108.4100 126846.5100 158850.7700 205605.9500 132717.3800 150825.4400 139019.8000 136883.4700 153208.8600 142536.7000 141889.8600 175415.2700 178560.7700 79510.4400 122756.4400 157692.9200 192509.6400 158893.9400 166760.8800 109176.8000 168795.4500 168583.4200 122216.2300 160167.8000 133973.8400 185301.5800 140744.7000 225043.8900 100497.1800 139410.6600 161263.0600 164242.2700 154029.3600 131413.0600 187603.3800 176628.7500 150999.3300 157052.8600 5-Guanidino-2-oxopentanoate 43822.5800 34518.1900 70632.5900 39173.0200 12353.4900 23484.6300 45695.9600 25126.7800 37570.7500 26972.7700 12787.3900 34855.6100 17900.7500 26227.6600 58091.6800 43781.3200 63744.1100 26672.0200 23197.6100 39993.6800 64560.3500 27972.1000 38797.3700 45818.5300 26885.9400 31379.8800 24597.3600 31532.6300 45106.8000 20099.3000 37937.0400 38759.0900 40072.8300 35145.6100 41630.9000 40107.9900 24558.5400 36925.0500 33084.6200 24412.1000 51835.1600 60373.6600 26438.4500 35260.3200 14446.1600 39531.2800 22368.4200 99399.0700 27704.6700 22488.9400 13267.3800 64595.5800 13692.0400 28130.4400 19733.3700 71328.6700 27233.0700 33376.7900 37635.8400 47876.0300 45066.7800 22327.8600 (5-L-Glutamyl)-L-glutamine 182274.5800 156719.5000 204461.1900 228079.9500 293814.9400 242613.6100 205720.1100 119239.3100 258109.6700 195184.0500 151766.9800 176246.9400 144198.4200 155948.5200 202826.8300 140615.3600 224264.6400 268039.8100 190469.7700 282783.5000 300994.6200 187285.8000 206743.9500 173918.7200 178500.3600 225635.8300 248015.3300 197446.9400 243354.9800 123124.3700 240100.3800 174700.9400 184506.4200 146104.2500 155075.3100 282099.0300 221817.8300 171050.3300 229639.2500 175018.3600 254779.0500 217838.8300 286546.7200 236936.9200 194726.0600 189126.1700 189790.3100 193965.1900 203540.7500 173554.7000 198449.4500 204194.2000 231687.2000 171379.3600 164475.2000 233931.8600 149767.6100 280544.5300 258266.3600 310062.6200 252281.4800 191677.6700 5-Oxoproline 3552831.0000 4014513.2500 3090608.2500 4586607.5000 3032064.7500 3233062.0000 5901350.0000 2134864.7500 3872587.7500 2492937.2500 2962815.2500 2754168.2500 3079214.0000 2439686.7500 4185221.2500 3298365.2500 2948051.0000 3097407.7500 3061813.2500 3229962.7500 3418836.0000 2558821.2500 2775313.7500 3261052.7500 4311442.5000 3397514.7500 4076029.2500 2898244.0000 3255221.0000 2892173.0000 4454049.5000 2193392.0000 3927447.7500 3227598.0000 2766606.2500 4254809.5000 3852367.2500 2864758.7500 2901286.2500 2779689.0000 3829322.7500 3309201.2500 6093676.0000 2728185.0000 2491219.2500 3129298.7500 2267016.7500 3345969.2500 3539464.0000 4458488.5000 3036777.0000 3582209.2500 3653734.7500 2791444.5000 2579413.5000 2863388.7500 2631136.7500 4421653.5000 5340014.0000 4560103.0000 3227917.2500 3275872.0000 AC(10:0) 44434.9000 27453.5500 108742.6600 32865.3000 60053.2900 67710.4200 47394.6200 14412.5900 30863.3600 289124.9100 37661.8400 25385.9000 111230.7100 39461.9400 55358.2100 94239.1200 494787.2200 44107.9200 22561.4500 189462.2300 29232.7700 61641.1200 103036.4000 371616.3400 74126.6600 149683.7300 43649.3000 80558.1900 220858.4200 10758.9200 33774.4400 107788.2600 146776.8300 125175.6800 124546.1900 63218.3600 63658.1400 34600.2700 79664.8300 7650.8500 125227.0500 28142.8500 150470.1900 180990.0800 122185.8400 60292.8400 59468.4500 76606.7100 143087.1900 87992.1000 31489.4400 190084.9500 57817.2900 39053.3800 10912.3300 75415.8400 57958.9800 34276.7800 44819.1200 225321.8100 41675.7900 170754.5800 AC(10:1) 42601.3500 60434.7600 94472.6600 36816.4500 69099.7300 67551.8100 50975.0300 10740.4800 33240.4300 176304.5200 33983.2200 36791.0600 61291.6100 38728.5000 56889.5300 81627.1200 359608.2500 44155.7100 10674.8000 159649.6900 24584.9900 75028.5400 87808.6000 171448.4200 96948.0900 122426.6500 31057.9500 76299.7000 170862.1100 9600.5300 41246.8300 74776.3800 110992.0000 93250.4500 141226.3300 99781.9800 67485.1800 14482.2100 80096.5200 10559.9900 153422.2700 27735.1100 112777.8000 135380.7000 87605.0400 62298.0300 87174.4500 66278.0400 150149.2200 163185.3400 38731.1800 172886.6400 71092.8200 49519.0300 11056.4500 87263.7900 60048.7400 44184.3900 62276.1400 191354.2500 38024.1100 91529.5200 AC(12:0) 4964.2600 10289.9100 5247.3800 6169.6000 7862.5900 4422.7300 2658.8500 3242.0200 27802.9600 3764.7500 5558.5500 23196.4800 3733.9600 10389.1600 6079.0400 76441.3600 4100.3500 26527.4900 2656.9900 10537.7500 72285.3400 16153.4700 10801.9100 2432.1200 9304.9400 29868.6800 4240.7600 6567.8300 14511.9700 14631.4800 11122.7600 10378.9200 9765.7400 13807.0800 4111.5800 24988.7000 54612.0700 42186.6700 16798.2000 6281.2900 9231.8900 9629.8200 13179.4000 5348.8100 14380.3300 8079.0500 2983.5300 2207.8100 4194.5000 5359.1400 11335.9200 36910.8400 3729.3700 30078.8300 AC(12:1) 4412.6600 7132.9700 19311.0300 7945.8100 5009.9400 8923.3600 4276.8700 6432.0800 35819.0400 3549.0400 8673.1500 8499.2800 4211.2200 12454.6400 10109.9600 70058.1600 7881.1800 7601.8800 25893.2700 3068.6100 8306.6800 28805.7700 48348.3600 22748.4900 17430.7900 12065.0500 11855.7700 39142.4100 4475.9300 8121.5900 8027.1700 19107.9000 18021.2800 7656.0500 28383.0600 3707.7400 5474.5000 9870.3000 3757.1400 23066.1600 4003.4100 37445.7600 25732.6900 17973.4100 9189.7500 7627.0700 20397.9800 25679.7600 8886.9800 6939.5500 17211.7200 7385.0600 7271.5100 15179.3100 9273.6700 6880.5200 11158.2900 26456.8900 5604.7400 19047.1900 AC(14:0) 4200.6700 5283.2700 5958.6500 6303.4000 3377.6300 11451.1200 7177.2100 12816.2000 3806.2500 10083.3700 6810.2100 7657.6900 7609.6900 3630.8700 5816.3300 4825.5600 17256.4300 10002.1500 5139.9400 5597.9400 10363.9300 22012.9600 7872.8000 20192.2900 5688.2000 7320.9400 8895.1400 4441.4000 5898.4100 3699.7700 8048.3600 21794.3400 10400.9800 8653.4400 5375.5100 5918.6300 3452.9900 7254.2100 8412.0900 3917.4700 10610.8400 5230.0800 9511.5300 12292.0000 10843.8800 3557.3300 9950.7600 8073.4100 10119.0700 4805.8100 4862.6200 7498.7800 4226.3300 4789.8900 4185.0300 4864.1400 6662.0200 4366.8500 7076.8700 6928.1000 4144.8000 AC(14:1) 4965.0900 1807.9100 2769.3800 31480.1200 4913.7500 45481.0200 15056.6600 123703.2700 2328.2200 11847.6700 2762.6200 2636.1000 6334.2900 109441.8500 11634.8600 6865.4400 6271.7900 22121.9600 2646.7200 7504.1100 7721.2000 5992.5900 2812.3900 5889.5600 4155.8600 7337.3100 13938.1800 51233.1700 36352.7300 8669.7500 6594.4500 10309.8900 7082.0500 4378.1300 8545.5100 8368.9900 3921.7400 16744.4200 24736.9800 AC(16:0) 27517.3800 26745.5900 17884.7200 16008.2000 26203.9200 9958.7900 29661.8200 29033.8300 29547.8500 23631.8700 30791.0200 17541.9100 19801.7800 17695.8200 19245.6500 20280.3700 33044.4500 41342.0500 25804.3500 29986.0800 32472.7400 58577.0900 36174.8500 11821.8200 31554.4200 24376.2700 33118.8200 19351.4200 28634.6600 10390.2700 22656.8800 153415.5200 37389.5900 20178.4900 17729.2500 17527.3900 30178.1600 23848.6900 15888.7900 30966.9200 34986.7900 25410.4800 27838.0500 13633.3000 25074.8500 10558.5400 23625.9100 19973.5500 11800.8700 15544.2700 30450.4700 31766.9800 11612.1000 19884.9700 17741.2100 22815.9200 27800.7000 14110.9900 29473.6000 17591.2400 36604.3700 18611.7200 AC(16:1) 14144.3400 15682.9300 21667.9500 15783.0900 14920.9100 14053.7700 23484.8200 10971.5100 7861.7400 21069.5300 19607.3700 10113.0500 17770.9000 14245.6700 15007.6100 15002.6500 27234.3800 19672.4700 14303.3400 17816.8300 22455.1700 20203.9200 18870.7400 32016.3400 17662.7600 21344.6800 15798.3500 18614.5200 23523.2400 12409.4900 19339.2400 15190.2000 16285.0600 11346.3600 17556.2100 18855.6000 17932.0800 17873.0900 13958.7600 14950.2800 14033.2400 18682.5800 24203.6600 16679.9800 11421.6800 12806.1200 11532.4900 20933.3900 10884.5400 14330.9300 16876.3200 14880.2000 27623.9900 17273.9800 15641.1000 13391.2100 10613.0900 19904.7000 18256.0300 19927.1400 18087.4100 18341.9400 AC(18:0) 2923.9200 10891.8800 44534.4100 4329.2400 8384.4500 6408.2400 19726.5900 1517.9900 8715.4500 18642.8500 12128.4700 9601.6200 28978.6200 6000.5100 4907.8900 11836.0500 74575.3400 3536.3900 26576.6300 221729.0800 3690.8000 2854.3500 4764.6900 5371.4600 101984.8500 4676.4900 29181.3100 19443.1400 4237.1600 742139.9400 3012.6200 13961.3100 1802.0300 3880.2600 74455.3600 11537.5300 3408.5700 2434.4700 14703.6700 4350.5300 33816.1800 6939.6200 53659.8100 50657.0200 7678.4500 6455.7300 14923.3900 13629.0600 13503.6200 2366.7000 41215.5400 80860.4100 2511.9000 13418.5600 7369.1300 4324.2000 28477.9000 AC(18:1) 1753.6800 2534.2800 8039.3300 5719.3000 3071.4600 2692.9400 2014.7300 8801.0300 3134.4800 2793.1100 50164.1400 3589.2000 3096.7100 1989.2200 5122.5800 13094.8000 8428.4000 34072.7700 2231.4700 4359.6000 11166.9200 2015.2200 2836.8400 1949.3600 80519.1700 2238.6400 2345.3300 2965.4800 3176.2400 1952.3500 4245.5200 5654.3400 1929.3500 2578.3800 12155.9300 14132.1900 2123.5800 5482.2900 4049.5200 2092.6800 2457.1800 2884.8300 2010.7800 3681.2000 4258.3400 5825.8300 6090.2300 2161.7600 2551.5500 2517.2300 6682.2800 AC(18:2) 16931.3200 27136.2500 2117.0200 23219.0500 2072.1700 13248.9100 16448.8400 2685.5600 7045.2400 AC(2:0) 19624508.0000 10518200.0000 17804082.0000 11944733.0000 18074670.0000 14634317.0000 29087214.0000 4972793.5000 11006664.0000 63874644.0000 18272482.0000 13570272.0000 19500114.0000 15554209.0000 22481770.0000 19800096.0000 38425540.0000 15038504.0000 3915449.7500 31511858.0000 13685223.0000 17911586.0000 40087668.0000 31845114.0000 38345900.0000 21235928.0000 13308880.0000 13725395.0000 42986272.0000 5087605.5000 16321713.0000 19715926.0000 29935046.0000 26049010.0000 23009344.0000 32441194.0000 27569874.0000 4673744.5000 15779163.0000 4585787.5000 43045996.0000 12297865.0000 45639268.0000 23184522.0000 20005064.0000 21221920.0000 22199158.0000 22334938.0000 30280214.0000 39710400.0000 17273588.0000 29492038.0000 26124398.0000 10102264.0000 5074554.5000 27388122.0000 13849087.0000 17434478.0000 32750714.0000 72526792.0000 16518947.0000 25478640.0000 AC(20:4) 2332.7700 2757.4500 2150.8400 3150.0800 2712.5200 2515.4200 AC(3:0) 936977.8100 404344.3400 490589.9100 566522.3100 743356.8100 543031.8100 1282622.0000 315395.0900 453625.2200 1756038.0000 848765.7500 743946.5000 1047851.9400 789354.0600 1050468.3800 862440.7500 1025406.1900 678634.6900 258781.2000 1502457.0000 667238.9400 799573.0600 2001625.5000 1475899.6200 1666582.0000 628155.9400 864612.4400 682551.4400 1827020.3800 276769.9100 705866.0600 874198.5000 1238125.7500 1378239.0000 1094129.0000 1371915.3800 1244679.6200 328901.7800 752789.6900 260547.6100 1859364.5000 376255.4100 1526372.8800 1388813.1200 900939.1900 805050.7500 872242.0000 872213.1900 1222254.3800 1193102.3800 1176960.8800 1466966.5000 1304342.6200 420780.3800 276457.7500 829199.0000 498592.5900 767973.6900 1206340.3800 2738714.7500 576925.3100 908902.5000 AC(4:0) 468047.9100 313688.8100 378184.7800 477818.7200 400229.4100 244187.9500 569515.1900 355226.5900 333243.0300 837395.9400 450691.5000 360340.0300 589936.0600 505904.2200 465489.0900 350414.5000 467522.1600 648840.9400 356350.6600 705401.4400 441749.5000 407667.8800 845377.5600 700751.7500 712405.7500 376301.5900 439112.7500 377359.4700 774234.0600 229834.3000 455436.6600 383875.7500 550283.0600 711358.7500 407343.2800 952243.6900 1447951.6200 229307.5600 408676.6600 235220.5000 735388.2500 282651.5900 607318.6900 608183.1200 490800.2500 425583.6600 489498.8800 569918.3800 437135.2500 845586.2500 504476.7500 686412.4400 783341.6900 331593.1200 245585.5000 335380.8400 321006.5300 469159.6600 492157.5000 1322807.5000 338513.7800 453116.7800 AC(4-DC) 2360905.5000 3396501.2500 1798682.3800 1807391.3800 2115986.7500 1775717.0000 1832192.8800 2003729.6200 1859780.8800 1098929.6200 2019709.6200 994549.3100 1938786.6200 946575.5000 2439001.2500 2718003.0000 1368125.5000 1933646.0000 2590062.2500 1341271.8800 2268918.7500 1989729.0000 2401602.2500 1304130.0000 3160712.7500 2405560.7500 1992016.5000 2324216.7500 1367523.6200 2647356.0000 1942026.3800 1992048.0000 3033770.2500 1540339.6200 1527157.0000 1557285.6200 1053735.1200 1073278.8800 1573274.6200 2441727.0000 1210652.6200 2190036.7500 1332038.6200 1360409.6200 2078203.0000 1207724.1200 1128737.6200 1970442.3800 2350582.2500 3129846.7500 1982979.8800 2475445.0000 1295074.6200 2109199.2500 2491531.7500 1754550.6200 2088684.0000 1320289.5000 1547541.5000 1187658.1200 1010186.6900 1138330.3800 AC(4-OH) 20687.3100 204499.2000 233088.3800 26789.6000 8680.6000 137803.1400 155257.4800 80896.2600 62615.8900 11790.7700 17428.4900 13449.7700 11271.8500 7910.8100 131497.7000 198402.4200 429407.3800 97106.9300 16220.2900 2451.6000 65667.6000 101960.8500 19717.1700 265183.2800 36006.0200 226908.5800 238300.6700 5119.4900 48363.8300 66182.2500 348963.6600 167481.0500 115101.0400 362319.1200 38851.5700 537861.4400 64411.3300 118829.9100 27199.3700 2364.0400 49642.9300 97414.0500 23996.6200 2199.2900 8494.3000 12660.0700 192170.5000 254514.5200 206674.4400 91778.5900 733886.2500 45307.8600 4582.5500 22588.1500 239788.8300 57382.4600 78024.4400 121702.3800 55773.6600 76170.1900 AC(5:0) 177702.2000 442180.0000 397919.2200 438356.4700 346832.9100 647940.6900 395395.7500 406292.4100 338936.1200 1126924.6200 423043.0900 393946.0000 490167.4100 566225.5600 741303.7500 573301.3100 570352.3100 350496.4700 351806.0000 975206.1900 408322.4100 562037.3100 1142043.1200 814050.6900 1079054.1200 584676.7500 390089.7500 380469.1600 1153165.3800 196866.6400 442508.7200 492419.3400 821827.9400 928589.1900 841860.2500 919907.6900 839183.3100 360648.0000 382991.0900 274224.1600 679068.5600 282246.6600 772468.7500 557725.9400 629570.9400 496099.0900 592824.1200 772460.1900 996860.2500 1182557.0000 488465.6600 978164.0000 1373225.3800 349786.1600 201841.1200 397549.5300 371072.9700 517395.2200 521865.2200 1366777.5000 319516.4100 475660.1600 AC(5:1) 106291.7700 130518.9000 105287.7500 110011.8000 87313.4800 88845.6500 134632.3000 128146.1900 96526.2100 83939.9500 122381.8500 52346.6600 121351.5300 94329.6600 195847.3000 165078.0500 97585.2500 121283.9500 108481.0100 114917.7700 113854.6500 165903.4200 271987.9100 128303.0900 240748.6700 128637.9900 116739.4500 133000.8900 127202.3500 96390.0400 129011.3500 146652.5500 178425.8800 220181.8300 191149.0500 163382.8600 125672.7900 96335.2400 116265.6300 85866.6600 129473.9000 102011.5500 132922.9200 110002.9700 170770.1700 93223.7700 120905.6000 211521.8100 223041.2500 258872.1400 120885.2700 170971.3000 161771.9500 147395.1700 78065.0700 147780.2500 106668.1300 103402.3100 107036.9100 148933.5900 71887.7300 101607.1000 AC(5-OH) 282652.7800 261521.6100 193201.2000 177775.5800 228612.4200 172171.2300 206129.7500 150108.6400 153859.1200 189604.6200 214292.4200 170360.8300 183097.2500 142904.6200 328388.5900 274534.9400 198057.7700 201415.1200 140671.3400 288170.2800 183381.7500 232409.8000 386808.3400 236956.8300 508309.3400 205178.3000 177814.6100 240536.5500 196398.1200 138021.5600 183584.0600 226465.2000 304427.4700 219582.6100 215790.4200 213104.4200 185967.7700 220212.2000 158625.8600 135540.0200 202486.1200 159311.1600 131607.5200 184574.6700 161968.8300 180471.5600 202234.7700 338325.0300 208442.8000 359735.0900 194246.6900 334081.3400 177092.2000 210265.3300 143267.3100 191523.6700 195818.2000 151102.7500 146334.3900 271317.5900 192749.8000 219004.5000 AC(6:0) 51626.6500 40545.7400 147910.8600 40596.1200 67010.9900 64789.6700 63668.4400 22815.4100 60812.7600 324801.3400 46977.6400 89778.0000 54496.3600 45778.8900 101650.9800 35190.2400 12258.6800 37618.5900 20897.3900 192087.0500 54944.0400 62719.7100 128254.4800 169850.0200 138424.6100 151059.8300 41304.4900 90811.0000 268061.5900 5520.6200 50504.7200 75283.1500 130509.4400 132864.7700 152527.0500 110702.3800 121716.0600 21847.1900 62746.0200 43134.0600 223423.2000 49975.7100 126727.6800 98897.9100 57886.8000 71370.4900 66871.1800 87288.0100 3322.9100 211661.2500 22606.1900 209801.8300 90525.0300 15809.2200 11256.4700 60693.7300 58952.1400 113278.8000 98217.4800 369071.8400 50910.3800 77189.1200 AC(8:0) 85737.7300 87372.8000 201523.6200 51402.0000 110125.0900 121196.3800 92238.8400 23163.3700 49574.3400 407440.8400 58486.7500 54528.4200 86629.9100 83835.0900 98199.7500 209985.8300 656627.1200 49141.6400 19288.5000 364198.7500 40057.4800 139336.7800 169202.0000 326946.9400 182261.9800 271471.4100 69359.1200 153050.3100 411619.5000 19310.4100 74794.3500 150533.8900 294257.0300 207039.5200 269864.4400 136051.3900 169276.8900 34092.2700 113748.0900 13103.4800 322966.5600 43630.0500 166391.4500 195451.7000 215696.6700 117681.3800 173078.9500 129709.1600 381238.2500 230019.8900 64054.0400 367028.7500 141646.5600 87446.8000 20018.8700 147467.3000 93614.0500 108723.4400 128082.9100 504388.3800 97398.1300 209488.9800 AC(8:1) 8735.1700 14987.3900 7431.0500 10648.7500 25208.3900 7604.0600 34005.0200 2967.3600 17286.1300 44802.7900 13108.4800 14142.5400 16663.4900 24424.0100 3913.2500 19272.4300 52244.0000 4098.6400 4185.8700 49761.3600 7936.3000 23313.1100 28559.5000 34041.0900 20738.9600 10453.8000 18441.8500 20076.8100 53543.0200 4399.7400 20020.4100 23947.7900 23581.5200 16631.1900 29653.3300 27604.0800 18571.6200 5101.9800 31465.7000 6398.8200 52058.4600 11763.3800 41577.5700 67787.4300 18629.1500 13492.0900 23222.0500 7485.0600 21585.5700 22634.6600 10121.1400 36005.2900 28651.8000 11925.7200 4565.5000 26236.0100 5806.3600 15539.0300 25147.1400 77246.1400 11955.1100 23131.7800 Acetylcholine 227530.2300 133537.6100 253764.1200 188963.0000 178580.0000 110745.9400 268295.4100 101389.2800 191200.2300 414773.1200 402473.0300 319976.1600 482589.4700 408355.0300 237877.8000 196102.9400 573058.8100 217943.0800 84940.6200 439914.1600 237325.7700 293198.5900 202521.2300 436089.2800 324998.7500 271270.1200 182816.8300 205939.0200 314679.1200 67800.3600 248667.9800 142013.4800 220159.0600 149122.8800 287412.9100 320320.3400 296347.9100 84158.7000 167972.7300 89155.9400 398788.9100 166196.7000 466709.0900 1125708.5000 284620.2200 286668.5300 287363.7200 200885.6100 246777.9200 278511.5300 150678.7200 336127.5900 274813.7800 158457.3800 120048.8800 179647.7000 302281.3100 274971.7800 316192.3400 510914.5000 290565.1200 338893.3800 Adenosine 22192.3400 32723.9000 34410.2000 24055.1100 42984.2100 30377.2100 41397.2600 30039.4500 36590.5000 7503.9600 43331.8300 35972.8200 116457.2800 15320.6800 37902.8500 13614.7500 228937.2000 30682.1900 32163.2300 28266.7000 34212.6700 35404.1300 45128.9600 96517.3400 12478.0400 30136.2700 58276.2500 21043.0300 42090.4800 67924.7000 54674.2000 18003.9400 30518.4300 25678.4700 12846.2300 156282.4400 35532.7100 609580.6900 28102.6900 8822.1000 25290.2600 24494.6400 158404.4500 50490.6400 76032.3300 15634.4800 33373.8700 24527.3800 14460.8600 24219.5400 14973.1600 13705.9000 39169.5700 21017.6000 29723.7700 45061.0800 31582.1400 11870.8100 36410.9300 60751.4500 30036.5800 50998.4900 Allantoate 136422.6700 35583.1400 89183.8400 99111.6600 99589.1300 56424.5000 120839.3200 98313.6800 107568.6600 89828.9900 105975.7900 98892.1500 110584.5600 111194.9500 126357.7000 72535.6400 100923.1900 147057.8900 77034.3100 71494.3400 98050.3400 78057.5100 45866.7800 56625.9500 129616.4000 61944.3600 49994.7000 128145.0600 87124.2700 47504.7500 106124.5700 79355.8500 70810.6200 88304.7300 94064.1000 103448.0500 92301.6500 99137.1800 84380.7100 60486.0100 151858.9800 59852.5600 125006.1300 115015.0600 117992.5500 50205.5200 59074.0600 97014.6200 120689.7300 65722.2200 31437.2200 75663.8400 139770.3800 66816.4700 81446.8900 69792.3400 76000.0100 104574.9000 87085.8000 89631.0600 31535.3900 65246.6100 alpha-D-Glucosamine 1-phosphate 37940.3600 35936.2200 29007.2000 33880.5700 45575.6600 19625.1600 57282.6400 60805.2500 44688.4600 25913.6700 40275.5400 42278.2800 30496.4900 29690.0200 26351.8000 43628.9000 38331.9000 47434.6100 68878.6200 13106.7800 34313.3500 49548.6700 26173.0900 39868.7700 55852.1100 42066.1100 45692.0100 33124.9300 20857.4900 77750.0300 32345.5600 39037.1900 19467.4200 33666.7100 28207.9900 26215.9900 46032.7500 30055.8800 36620.3900 69465.9300 24655.8500 48291.9400 43654.2100 34573.2900 27707.6400 25172.2300 35817.9600 44574.5600 38469.1200 59871.6700 43926.1100 47203.8600 45361.6400 27363.6500 67159.0500 23270.7600 41007.4300 42279.8300 43451.8500 21171.8800 35779.8900 36074.8400 AMP 1841.2900 13192.5800 2403.2000 6359.4800 8743.0500 8150.0500 8375.1600 5299.3500 2083.1200 7451.7400 5177.8200 3239.1500 7761.4200 4663.3600 13858.6800 9567.8900 18472.0800 2429.2000 8553.9400 6508.0300 1403.1100 18195.7100 17219.3100 7893.7500 5158.4800 7718.6300 2425.4100 2311.6600 8991.0500 2435.2800 13656.9200 17486.1700 9507.6300 5503.7500 11730.0600 7369.8300 58003.0700 12026.6300 2340.4100 5242.9100 3902.9400 2091.7000 4881.1100 4463.2800 5443.6000 8087.3600 944.8300 10407.1900 1543.2000 5689.7700 2317.5400 1152.0300 19391.9800 4348.2000 Anthranilate 52961.9600 67679.9200 89225.6000 30485.9300 77807.1000 144986.3000 187745.9500 17201.8200 74167.6700 141252.2300 87956.4300 401148.3800 117699.4500 569554.3100 76635.3800 51227.5300 59448.7600 25365.0500 44042.3700 287207.3100 105299.3400 48062.2200 159123.9800 66686.3300 39778.5500 107816.1500 121846.3400 31666.2600 106101.9600 29688.5600 180139.0500 190331.6200 40716.3000 57111.7800 36150.3300 45709.0100 31037.6800 54709.9100 114932.2800 79324.3500 77313.6200 56365.6100 98305.5100 240516.1700 100139.7300 43835.4700 35321.0700 101268.6800 42046.7200 77550.7600 38165.0400 32150.8000 39498.0000 88199.3400 24077.5600 155340.7800 218199.3000 69180.7700 75392.9100 99992.6000 39695.4300 31558.2300 Bilirubin 97848.3000 56820.0200 95960.4300 100842.3100 82541.3000 79178.7000 116314.9900 20186.0900 54986.3200 295622.6600 496095.9100 25093.9800 662073.6900 48074.8900 71331.3000 790637.4400 255213.8300 40926.7800 16719.2300 171002.3000 26276.9100 125244.4300 30403.3900 183653.6900 217585.9200 234944.1200 120869.1500 35454.2200 153891.3600 24817.3600 53949.2900 34799.0800 310536.0000 116188.0600 117887.6300 77320.8600 51655.6900 20956.0800 13220.2500 38780.2200 68281.6300 31095.8000 189789.9200 289637.0300 25174.8200 159941.1100 9866.7400 81505.9200 410870.3400 56540.6100 99225.1000 39378.4100 50710.4200 114271.0400 24896.1900 118454.2700 219229.3600 40576.9800 108415.9000 162302.5800 41214.5400 58604.7000 Biliverdin 6468.9700 8419.3000 9004.5600 9485.8700 2259.6400 9523.3000 24731.2900 31487.3000 9310.0800 34365.4600 52370.5800 6513.2900 3543.6900 9672.0100 3103.8000 7334.7300 5444.0400 22083.1800 2755.3500 7659.0400 13785.3800 31201.7000 6180.8000 5007.8600 3664.6000 4288.2400 20949.7200 30373.4000 6872.0000 4417.4000 64022.9000 9501.0200 4094.4500 3966.7100 42099.2700 13063.4500 3759.1100 3072.1100 CDP-choline 24879310.0000 32173002.0000 26704470.0000 32490586.0000 32149690.0000 15390903.0000 31340118.0000 23587472.0000 27143600.0000 18189874.0000 30231720.0000 21622478.0000 23777376.0000 26759226.0000 31034768.0000 30742264.0000 17159770.0000 30219126.0000 23936016.0000 26850502.0000 24179976.0000 36557952.0000 25225746.0000 19484734.0000 28431254.0000 28789056.0000 23170872.0000 33498870.0000 28980958.0000 32204888.0000 27705328.0000 20777318.0000 28937392.0000 23774886.0000 26421366.0000 22164200.0000 28283232.0000 23922154.0000 10919567.0000 31116874.0000 35029828.0000 24874848.0000 31778968.0000 22715470.0000 30573766.0000 26458698.0000 19019790.0000 29483072.0000 29730930.0000 26878170.0000 25744848.0000 28914194.0000 13667171.0000 31145002.0000 35254720.0000 32250672.0000 29645714.0000 16999100.0000 30129120.0000 27705874.0000 28371790.0000 31501570.0000 Choline 12564451.0000 10526732.0000 18393834.0000 11163361.0000 9004350.0000 11456123.0000 9337381.0000 8284125.5000 13434237.0000 14849245.0000 13059939.0000 12983307.0000 15814267.0000 16657376.0000 15643007.0000 15282385.0000 17088794.0000 9608124.0000 10066801.0000 14260915.0000 11304148.0000 11407672.0000 11211100.0000 15135792.0000 16787200.0000 10706312.0000 9058885.0000 14286579.0000 17787166.0000 8497720.0000 10813795.0000 11315195.0000 13200873.0000 11050937.0000 16812398.0000 15219703.0000 17465150.0000 21542926.0000 9955628.0000 8603575.0000 17919630.0000 11019991.0000 7913070.0000 14769915.0000 9813621.0000 12413927.0000 14549439.0000 9452263.0000 12768691.0000 14429452.0000 8257739.5000 19081208.0000 14160053.0000 7432886.0000 7989403.5000 11596445.0000 13715319.0000 12581363.0000 7912769.5000 17784342.0000 12081015.0000 15582016.0000 Creatine 19656898.0000 17109426.0000 19925998.0000 20547214.0000 16892754.0000 18619892.0000 25206310.0000 14911583.0000 18289262.0000 19021664.0000 16577248.0000 18155066.0000 17774176.0000 20707234.0000 19469306.0000 17466306.0000 20180090.0000 19964968.0000 17825708.0000 15290904.0000 17984430.0000 19928590.0000 17788026.0000 19503618.0000 22940646.0000 12978289.0000 18285824.0000 17250738.0000 14461544.0000 14523764.0000 18349680.0000 17446710.0000 16571840.0000 21356122.0000 20381232.0000 20888994.0000 20019914.0000 14179756.0000 15849464.0000 13789085.0000 16107189.0000 19334034.0000 21507174.0000 12170016.0000 18746586.0000 17699550.0000 19371302.0000 17114540.0000 16614064.0000 19881928.0000 17571434.0000 21488578.0000 20283018.0000 15817527.0000 15303627.0000 18553862.0000 13890984.0000 22771170.0000 21492200.0000 16910146.0000 18955222.0000 20388490.0000 Creatinine 28377658.0000 26259622.0000 34226860.0000 31887794.0000 24184424.0000 22964648.0000 19971320.0000 33074102.0000 25289480.0000 22617826.0000 33781236.0000 20715766.0000 36435164.0000 22749070.0000 37529972.0000 50163828.0000 28872842.0000 27417446.0000 33522234.0000 27285496.0000 31940826.0000 28567442.0000 22592824.0000 27182862.0000 36292204.0000 31320384.0000 23978406.0000 35990592.0000 28137190.0000 32469376.0000 23167698.0000 20444570.0000 29649210.0000 20948440.0000 26353098.0000 24120982.0000 25116514.0000 29486822.0000 24495576.0000 35208588.0000 27227454.0000 28409370.0000 22199254.0000 22141368.0000 23134002.0000 25921286.0000 28845762.0000 32406838.0000 39169884.0000 30181722.0000 27502934.0000 36814272.0000 25342858.0000 29390800.0000 26178822.0000 28741858.0000 34783108.0000 23025682.0000 19217384.0000 23790416.0000 24355946.0000 31633374.0000 Cytidine 78744.4100 101756.3800 97863.7000 84241.6600 87963.0700 71378.8500 91389.0100 87592.1200 99908.3500 59693.1400 53718.0500 48222.1900 75414.3400 66060.1200 134708.7000 76560.1200 70929.7900 88844.4300 63753.0700 112424.3700 126244.2900 62407.1100 92444.4700 59623.1700 78077.1000 48429.1700 68886.7700 81155.8400 101132.2600 74730.8400 131189.6400 96410.7100 76059.1300 66540.6600 90468.4600 83696.0500 104724.7700 37920.0700 72922.1200 83549.9900 100525.0100 102867.6300 101172.0900 51199.5000 67041.2300 91700.9300 82474.6000 112058.9100 59730.6100 118677.4300 70365.9500 129016.5100 80460.7400 67388.0400 86928.4100 91381.5500 63773.4300 108838.4100 112245.8400 120287.3400 95889.2600 86201.4500 Dimethylglycine 294539.8400 258588.8800 221362.0600 321555.9100 319808.1200 245057.6200 288696.9100 249817.1700 271335.8800 642778.5600 204409.6400 321594.6600 186271.4500 358523.0000 468099.2500 252182.8000 288759.0300 262804.1600 210460.7000 263811.1200 253684.8000 365246.0900 506672.2200 399647.0900 546692.5600 329503.9100 326647.0600 254975.6900 325193.3400 126753.6200 252149.2300 182436.5800 384989.0900 455711.8800 385028.6200 874510.2500 378498.5900 247733.0800 190778.5500 240571.8600 306125.1900 188117.6100 500257.1600 220097.5800 301266.0000 225529.0200 387333.0900 483794.3800 395830.2500 741172.1900 278239.7500 500411.0900 594555.9400 257100.2500 187975.5000 259906.3800 162688.9200 270910.8400 263507.1600 513409.9100 195290.0500 271673.7200 Ectoine 59322.9700 110005.4500 91351.9100 48686.1600 74055.3000 55528.8000 242675.6100 230121.3800 95598.7600 51370.0600 83287.4000 126083.6200 103810.2100 697152.0000 55629.6600 63174.5800 82475.3400 74593.4500 483844.2500 73419.3400 175532.4200 311298.4100 293292.7200 135387.4200 227640.7500 49340.8000 101926.3800 56760.1500 47139.7000 172600.0200 142556.5000 139514.6600 78912.9600 149052.8300 250495.2000 61744.5200 58739.6700 41262.1100 77439.5100 176376.8300 124197.9900 100716.7900 232767.0500 53372.3900 74931.6200 310984.6600 197146.2500 80903.2400 53864.8600 62460.5400 58754.6600 192163.0000 19521.9800 54123.2100 212519.8000 159815.3400 78075.3200 100599.3800 316178.2200 96371.9100 138489.8300 375227.0900 gamma-Glutamyl-gamma-aminobutyrate 300153.8100 381068.3800 233245.0800 238755.0600 342311.2200 259953.1200 227962.1900 416885.6600 378528.7500 178119.7000 262600.4700 147214.2500 278471.0300 148319.6700 435583.7800 400692.4100 212102.0800 248722.3000 438738.0000 199919.8600 368159.7500 282549.4700 427310.7200 165375.9700 387906.0000 552571.1900 502153.8400 295908.1600 206411.8800 426771.9700 378852.0900 366969.9100 539348.5600 471253.1600 234141.5500 233529.1900 243220.3100 146543.9800 328707.3400 538493.6200 161694.4200 294772.0300 199920.8600 248984.0600 238225.3800 162151.8100 191039.1200 357300.3400 445637.2800 376047.4100 368988.0300 304785.8400 195508.9500 280477.2500 461755.5300 328433.4400 371558.5900 251953.9200 219436.0800 176238.7700 241083.0800 163338.2200 gamma-Glutamyl-Se-methylselenocysteine 37366.5700 13405.1400 24048.0600 20417.6000 18911.8300 28624.6100 26808.1000 48625.3900 16007.6800 27849.8000 47571.5100 27957.2900 43944.9500 45201.2000 22264.9800 45464.0000 39829.9000 15679.6800 43446.1600 16133.8800 12401.9600 21778.0400 26499.1900 6680.6700 51499.0300 64323.2100 48732.3200 45701.1800 51366.8000 14559.3100 51843.7900 29192.6000 22647.5500 9042.1200 46310.8600 24658.3800 30677.9600 42283.6100 15383.8000 13825.8600 26656.0200 10114.7900 36146.8300 78944.4100 57175.6700 12598.5800 13173.4900 50857.2000 23925.9400 49851.9400 10120.4500 47637.2700 13395.0500 37074.9600 32632.9700 16797.9600 26761.7300 11415.8000 24483.9100 6836.9200 9505.2600 gamma-L-Glutamyl-D-alanine 62891.4800 72511.1600 84738.8700 119262.0400 42825.0800 58054.1800 99365.5300 57140.6700 53118.1700 60131.9800 72935.2700 68391.6200 69852.9500 38329.5200 117120.3800 32741.9700 51065.3700 136451.1100 55176.2700 54724.6200 69086.2400 54861.8600 76516.2300 64056.2100 76943.3500 51526.3600 96082.0700 102523.2200 87276.6600 60854.1900 87831.8400 69266.9900 81877.7000 32483.5200 40980.7200 113063.7200 95091.4100 64042.7500 89048.1200 78710.1500 51713.0800 60764.9800 75414.4300 93609.2800 56867.2500 35409.1900 38824.6400 62147.3600 69007.4000 45317.5000 78392.7800 55552.9700 175740.2700 35037.0400 50282.1200 87846.7700 63107.6800 25262.4000 74236.2600 93393.3500 38317.2600 45678.0600 Glutathione 29250.1300 3800.3500 57921.1400 27528.3100 7505.4600 17739.2100 39282.6400 57383.2000 29552.7300 19852.6200 35526.7200 8421.0700 13296.5000 4266.1000 18832.2900 119347.8200 16007.8600 35118.5400 39023.8300 9422.6900 20500.4700 14770.7500 18993.7900 14929.6400 22672.1400 61434.0200 42544.6100 32587.4800 22618.5600 11068.3700 8802.8200 65792.5700 60242.7700 381991.8800 24361.4600 49250.4200 7019.4900 32168.5500 29436.2100 29750.9200 15022.8500 7238.1200 23572.6200 8756.2300 26192.2300 28275.4600 24946.4900 36363.1800 9733.6900 45192.9900 16822.1500 22066.5200 16003.7000 25581.0600 17200.1900 5310.5300 GMP 4828.1000 7620.8100 6352.7400 g-Oxalo-crotonate 645408.3100 909251.1900 803089.3100 1481875.1200 496884.7200 526179.8100 583977.8100 930273.8100 810441.8100 229942.2000 511022.9700 455838.1200 572174.2500 530928.5600 1036207.6900 1586838.3800 1254135.1200 1069016.1200 1894304.6200 602561.1900 955990.4400 1128284.6200 1183293.3800 1045065.3100 672962.6200 985221.2500 799099.5000 1451184.1200 665948.8800 1259004.6200 723335.2500 1107130.2500 1303204.6200 1393826.3800 1046165.0600 982491.7500 1123047.0000 3192028.2500 689276.9400 1269935.5000 465473.7200 1240061.0000 573798.9400 509665.2500 463091.3800 1097931.1200 1148777.1200 1064481.1200 1393559.2500 918250.7500 1021586.6900 1242104.1200 754703.8100 1059949.6200 1451138.0000 707074.1900 562917.5000 562281.0600 638718.6900 265255.2200 1255605.0000 1253645.5000 Guanidinoacetate 20101.2700 11654.1100 18451.5200 5003.9000 10130.1600 15015.6700 11898.5500 13819.8700 9207.6400 10584.1000 9672.0600 4285.1500 47818.4300 27325.5700 60213.5800 34615.0400 12923.9800 1433.6100 927.4600 9537.9600 18229.6700 9902.8000 Guanine 29751.0900 35358.1900 35518.3800 38694.6000 24984.8300 20429.8200 68218.9300 15147.7800 36101.6900 49158.6100 31077.6700 45680.4600 58840.6900 24455.1600 41890.0200 29412.9000 41790.7300 48522.7700 27613.4800 68767.2700 35888.8100 24231.0800 40817.9600 51574.7500 50811.0000 51683.7500 29713.3900 32452.1600 70127.0500 13644.6700 57257.9700 54555.9700 34236.3800 26053.4400 24531.8400 89639.3400 77308.2300 27020.4700 30315.5900 29842.1200 82788.7900 66767.6900 41542.9300 58834.2800 47596.9700 27182.0700 26718.3400 35145.3000 39316.0800 56509.2200 19108.5700 47622.9500 46816.9200 26573.0200 38063.5100 42449.1200 19525.4700 75354.9100 39417.2100 106670.1900 26885.8300 36074.4100 Guanosine 4415.8800 9341.7000 5146.1600 8505.1300 13483.8000 5449.0400 10577.3800 29782.5500 6766.5500 9648.8300 13979.5800 7668.4500 17122.5900 17819.6500 7603.1200 11951.5400 10995.9800 3895.6100 9729.7500 9566.5300 6499.1400 21016.4300 9133.6700 6174.1700 7638.8900 9209.1000 6827.8200 7921.1700 5884.1700 9216.2900 8986.2600 1002.3500 12377.3200 7404.8400 13592.4500 9602.5400 6167.5300 11681.5200 9081.9500 20688.0200 10868.7400 16365.9100 10478.9200 15208.3200 6509.9600 Hypoxanthine 333308.3400 519712.8800 580133.3100 607976.9400 277291.0600 365735.5900 402187.1600 456185.0000 497486.6600 257283.3300 336382.0000 289229.0900 367674.2500 249119.1400 687123.0600 893114.3100 864854.3100 513183.1200 900694.5000 497271.7800 658497.9400 462991.8400 912001.0000 789933.6900 489557.0300 558800.5600 617512.5600 915224.5600 689074.3100 572031.6200 520592.9100 626508.9400 929423.8100 811577.0000 576052.0000 577262.2500 750430.1900 822693.3100 452181.6200 646584.1900 433060.6600 825433.3100 317623.5900 340321.7500 227802.5500 679310.3100 658806.6900 605551.8100 906674.0600 592081.5600 511820.7200 899340.6900 353141.2500 453370.0000 701615.5600 599792.0600 398525.3400 379527.9700 348697.2200 428692.2500 756445.8100 628859.6900 IDP 2642760.2500 1431724.8800 807676.8100 707273.0600 1050124.6200 711561.4400 1830706.3800 1519703.6200 1255357.5000 1563062.3800 1030028.1900 715345.9400 676326.5000 1393592.3800 2544783.2500 1755308.0000 819187.6900 714024.8100 1321893.7500 1281230.1200 1900281.6200 816896.9400 2219645.2500 1058743.5000 4456224.5000 980329.0000 736287.2500 899040.9400 1772416.3800 983150.0600 2227453.0000 1317130.5000 1884534.3800 1226997.8800 1408697.1200 545825.6900 1853716.0000 120050.6000 642563.8800 936734.5000 1713433.1200 1029826.0000 1486059.3800 467062.3800 708913.5000 1198455.3800 873432.2500 1510635.0000 2071542.6200 2700817.2500 536157.0600 1743281.6200 255020.0200 599575.5600 1163071.5000 2205517.5000 732215.1900 1215258.2500 1093853.1200 3233295.2500 1089962.0000 1512924.8800 IMP 31854.0200 49405.9500 47303.4600 66556.3400 46293.7100 55052.4600 79233.1800 41582.1600 61485.3200 24628.3600 19876.1900 30627.7300 27940.5300 21907.6500 16655.8000 54008.3100 45228.4300 67020.9700 93230.1200 60510.4000 57254.0900 72368.9400 76942.0300 27291.0300 48168.1200 37478.1900 50251.4700 40212.3300 64811.4100 44625.9800 112587.4100 87389.2500 50096.7800 50926.3600 61510.6100 35079.2700 35134.6600 17314.5200 52723.1800 32396.9400 51173.5300 72182.8200 63640.4500 32316.8500 34278.7600 58245.4100 41883.0000 31171.9900 56464.9600 35144.4200 43357.9900 79279.1800 41140.4400 38396.0000 44035.7500 71350.9900 34795.7000 82226.9100 92463.7100 33004.2500 54469.2600 70488.2500 Inosine 54779.2000 80594.2700 84059.9100 83890.9800 55773.7800 39232.5300 63345.5700 49833.4000 89262.7800 61866.5100 71071.4100 51403.9400 66994.1300 37764.2200 96952.7300 72724.3400 53756.6300 95667.1300 61184.2700 72826.8200 87733.0300 64200.3000 77208.3100 100351.1000 53511.4300 83806.8500 78169.1800 83126.4500 86204.0500 66592.1400 87508.3800 61349.5400 97289.8400 108158.5300 48813.6300 80447.1200 84433.0200 50183.9200 64018.4200 67599.6600 81086.5900 102942.7700 57907.7200 97786.8000 29799.7600 76786.9300 75254.9700 94877.5300 78455.5300 87354.1600 80135.7700 85216.1700 63559.7200 72081.9600 78738.5100 72837.8900 101722.6200 66942.6400 41635.8400 110552.8700 84267.5900 78784.5300 Kynurenine 15009.1700 9401.8000 29953.7100 16451.5400 18687.4400 29388.2600 5506.7500 9446.7200 19878.8300 106206.8500 17227.3800 17545.7100 22913.3900 18947.5500 14478.5400 22848.3700 30805.6800 22198.2100 14976.0000 239769.8800 18084.7700 18684.3300 35408.5400 8314.7700 6954.1100 26928.4600 8547.5300 26166.6100 219069.8300 8592.7700 18097.7600 20616.2500 18093.2200 18973.7700 10599.8600 19197.6000 8292.0900 18152.2600 24952.8900 11624.9300 43349.1400 12453.0600 20383.3900 39065.2800 17884.9600 11010.2300 11030.8200 11322.9100 9832.7000 11395.4400 7242.2400 38367.5500 14947.1600 15469.4600 5768.0800 16153.9900 24983.0100 14932.7200 7588.5400 56977.1800 9498.5400 17230.1900 L-Adrenaline 166205.2300 68486.4300 103736.3800 219840.6700 231664.1700 120053.2100 292316.7200 91080.5600 163395.8000 172449.8100 157004.9100 152644.9100 198635.0600 90729.4100 141729.0200 66587.9100 215943.1700 238260.8300 81064.9400 195185.3300 134090.1600 87719.3500 200648.7300 134182.6700 141479.1700 155989.6900 152380.7000 78369.3700 162297.4800 33927.3300 171226.3600 111586.4000 151923.8600 668777.1900 181710.7500 360410.7500 302049.0300 58180.3100 150757.2000 92351.3200 223179.3900 101918.6200 273679.0000 271899.0900 120314.1800 65149.0000 108686.5400 136525.4500 70754.0000 285628.6200 139209.5000 86261.4300 319343.0300 82238.8800 86286.1400 136412.3600 136959.4400 162253.8000 373512.7200 347700.4700 256189.8100 92072.6600 L-alanine 494432.7500 269952.1200 476962.3400 440727.5900 368259.6600 473516.3800 549914.5600 289975.4700 433578.5000 828354.9400 669987.1900 356885.6200 545218.6900 377560.4100 469627.3800 390669.5900 367997.2800 527964.8100 301120.6200 545531.4400 327289.9700 368537.8400 284274.3800 336372.6600 328654.6600 402977.1600 332917.3400 261764.5000 538821.6900 259628.6700 474991.3800 342087.3100 369907.3400 361164.0300 246468.5500 649485.7500 951153.6900 462803.0000 330250.1600 295378.4100 726115.1900 445472.7500 371210.7500 669708.1900 423914.5900 283174.1900 276425.0000 336288.7200 297347.0000 294885.8800 315869.1200 305440.4100 502154.8400 299487.0900 350974.4700 358025.5000 382493.6600 532385.5000 356047.2800 1126576.8800 273258.0900 318933.9100 L-arginine 3888393.0000 3325706.7500 3211209.7500 3758510.0000 2597394.2500 2286734.7500 4167777.2500 1522029.1200 2514469.5000 1866349.0000 3184992.2500 2811459.2500 2932846.7500 2869870.0000 3269625.0000 1952200.5000 3195820.0000 3159624.2500 2050405.3800 3120231.2500 2395309.2500 2266867.7500 1769674.8800 2357224.2500 2653978.2500 2484289.7500 2527469.2500 2924540.0000 2779586.2500 2004234.6200 2940183.2500 1962689.0000 2518372.7500 2010060.3800 2082776.6200 3257357.7500 2557859.2500 3317110.2500 2028134.6200 2070195.8800 2841858.7500 2283455.0000 3315584.7500 3061630.7500 3221606.0000 2605195.5000 1753700.0000 2633753.0000 1989773.0000 2182741.0000 2560676.2500 2293326.2500 3077048.0000 2155865.2500 2335650.0000 2750199.2500 2436111.5000 2068278.0000 3812979.7500 2467703.2500 2706310.0000 1701461.8800 L-asparagine 46776.5000 53891.9700 33321.9600 44227.1100 29908.0800 41391.6800 47950.6800 16851.4600 40422.7900 59972.6200 51116.2800 33147.4100 45750.5800 29366.9800 53916.3100 52345.2500 52579.8900 30836.4600 29444.1400 65053.0000 53069.1100 44845.2600 48144.8600 36454.1900 61566.9200 48800.8000 27238.1300 72223.4000 50718.3400 30988.2600 54913.7000 42553.2500 43838.5300 47268.2800 50001.8900 51038.9100 45313.0800 17183.5000 29154.1600 23617.6400 60570.6100 28359.1900 48413.0900 51535.7100 48041.4500 23992.2800 45012.4200 36926.1100 51291.4000 64265.7100 35458.3700 73142.4600 27168.9700 32644.7900 24008.6200 41442.8200 45921.6600 54105.2800 62249.7300 78685.8400 30338.8300 27801.3600 L-Carnitine 17725496.0000 14237365.0000 15666891.0000 20467422.0000 20523038.0000 17694262.0000 31126342.0000 7034530.5000 16362024.0000 33204342.0000 28056162.0000 16062568.0000 26636714.0000 17658550.0000 19079990.0000 18769198.0000 31108390.0000 26311840.0000 7031719.5000 33219414.0000 13781213.0000 18850082.0000 21902106.0000 23499190.0000 24424198.0000 21615294.0000 18195098.0000 14828728.0000 32954778.0000 6916522.5000 16992554.0000 20255606.0000 18938642.0000 16663431.0000 18222434.0000 34837140.0000 31900294.0000 7837064.5000 22329850.0000 7520070.5000 40791944.0000 16492879.0000 49258828.0000 44690884.0000 23447768.0000 21133234.0000 23950014.0000 17322464.0000 20963638.0000 26919058.0000 21490964.0000 19844300.0000 27584186.0000 14003455.0000 6798654.5000 29727178.0000 17896538.0000 24088776.0000 33542526.0000 43995112.0000 22185896.0000 29225184.0000 L-Citrulline 125734.9000 84218.7100 158251.0600 117092.6900 123426.0200 143792.1100 167742.1200 60314.7300 157649.7300 240133.9400 181778.2700 182085.6400 173776.2700 223741.8900 100066.0900 114498.1800 177286.7000 73265.5800 41952.9400 256866.2700 157785.0800 75093.7100 105728.6200 125187.9800 118822.2100 133432.7000 82854.7200 102475.8400 232442.5800 53470.1800 174140.9100 75691.6200 114716.6600 59706.3900 86561.1500 174403.2300 139597.4700 115224.7900 139782.7000 51588.1200 268742.8400 104232.9100 308710.0900 266739.7200 160138.4500 144090.6400 124861.1900 147695.3600 110715.6900 76150.2300 80193.7300 182162.1900 166333.3900 72505.1200 62033.0400 150602.1100 125281.0100 95075.2700 247693.8300 302062.1600 178525.8600 138165.4500 L-glutamate 294334.9700 646118.3800 466684.1200 533033.4400 263540.4700 233676.9500 607854.5000 509702.2500 302809.8100 534331.5600 438877.3400 371490.2500 422785.5000 323309.4100 455652.4700 476953.7800 405937.9700 352420.3400 627144.0600 628992.3100 288924.8800 406381.0000 373761.0900 463158.1600 441088.5300 466634.2200 382675.0900 644789.6200 678887.6900 484556.5000 361525.5000 302217.5000 556641.1200 353803.7800 469955.5300 431121.3400 353808.7500 264860.2200 260748.0500 655573.7500 777669.6900 348954.1900 417517.9100 317499.4700 243596.0800 523420.7200 470266.7800 439954.8800 417268.2500 742707.5000 356350.0300 599567.2500 257660.0200 358900.3400 643875.8800 273523.9700 463528.7200 248778.9400 602479.3100 503951.0900 532405.5000 458437.1600 L-glutamine 11099998.0000 11503245.0000 12433016.0000 18309154.0000 13386141.0000 13882308.0000 11592043.0000 8991159.0000 15616379.0000 10644664.0000 11622453.0000 11604241.0000 8594802.0000 9679021.0000 9940137.0000 8917769.0000 11940416.0000 12705712.0000 8882311.0000 13228643.0000 13320459.0000 10920835.0000 11278779.0000 8040984.0000 6802392.0000 15221868.0000 14359492.0000 12444684.0000 12574237.0000 11637948.0000 12717888.0000 9467973.0000 11556073.0000 6071221.5000 7887177.5000 13404253.0000 11276336.0000 11369913.0000 11730389.0000 11552960.0000 11564299.0000 14144396.0000 12759272.0000 10897009.0000 10997869.0000 13326340.0000 9179936.0000 11738504.0000 9700409.0000 9280779.0000 12083344.0000 9482697.0000 15086488.0000 11796296.0000 10891072.0000 12161017.0000 10996642.0000 11489175.0000 14023453.0000 12733488.0000 13264757.0000 8595315.0000 L-Homocysteine 14337.3400 17088.7000 22075.1100 12331.5100 17045.3300 17124.8400 23955.6500 1010.1900 9468.8800 23857.8700 21212.4000 41301.5200 18910.5700 17845.9000 25020.0900 26424.9000 42663.6200 22927.9900 15681.6000 19247.1600 22984.8300 23715.4800 30891.7800 11494.7600 13826.7800 21122.3000 22275.8800 45732.8700 15735.9200 5326.5500 31601.2800 27385.6700 19300.9700 41338.7900 23067.8100 44710.2400 8628.2200 41926.3900 17648.8500 7664.6100 51293.8800 21013.4100 9442.8100 30615.9800 15714.7600 16809.9900 33298.6200 16191.4600 19955.8000 35780.3400 11767.4900 25382.8100 10857.2100 11772.5600 6489.6500 24872.1500 6785.9600 26858.4700 28070.2000 21146.7600 19938.5200 15588.7700 L-leucine/isoluecine 7945246.5000 6413615.5000 9319032.0000 8739776.0000 7415188.0000 7054169.5000 12516440.0000 6649057.5000 9836083.0000 20375234.0000 9568505.0000 9720657.0000 11822861.0000 10814317.0000 10199320.0000 7425971.5000 9696996.0000 7222272.5000 7041426.5000 13854365.0000 10752406.0000 8669279.0000 13840897.0000 11961907.0000 12986528.0000 8903895.0000 6002413.5000 8543302.0000 15971344.0000 5010617.5000 16190636.0000 9233504.0000 10787411.0000 8608467.0000 8586346.0000 13461381.0000 13981355.0000 5018604.5000 6477544.5000 5698710.5000 13649344.0000 10428367.0000 14143615.0000 12696868.0000 9497763.0000 6753389.5000 7638280.5000 8341958.0000 9615159.0000 18297690.0000 5117693.5000 13287976.0000 13986313.0000 5170022.5000 5637462.5000 8755185.0000 8336373.5000 15968011.0000 9928093.0000 23629536.0000 6566486.5000 6890375.5000 L-lysine 1720424.5000 1297965.6200 1882167.0000 2090479.1200 1479109.5000 1199854.5000 1743011.6200 1768306.1200 1494669.8800 1957155.3800 2429826.7500 1642198.3800 2285469.2500 1918514.0000 1495723.0000 1504363.0000 1769677.8800 2062515.6200 1774144.6200 2382157.7500 1558048.8800 1471151.0000 1392367.7500 1489634.0000 1747647.8800 1138261.2500 1156072.1200 1474447.5000 1845999.6200 1693328.1200 1829251.5000 1488129.6200 1422915.3800 1247685.8800 1860392.5000 2333347.7500 1876924.5000 1215861.1200 1385888.3800 1595526.5000 2728673.2500 1529371.6200 1859418.6200 2165895.2500 1634778.0000 1377772.1200 1222734.3800 1085759.3800 1788519.8800 1384982.6200 1038277.0000 1910100.1200 2166321.5000 1009223.0000 1568790.3800 1625556.3800 1667166.1200 2017670.5000 1666786.5000 2405525.7500 1100600.5000 1369409.6200 L-methionine 907690.1900 976989.1900 1212435.0000 1122017.5000 868489.5000 693790.3800 1617929.0000 436268.1200 1080451.3800 1795906.6200 876431.4400 1172384.5000 1197564.1200 903743.8100 1368015.6200 1216759.5000 1456753.8800 1208306.1200 589667.3800 1637301.0000 1504242.3800 714525.4400 886660.8100 1429329.3800 1656156.1200 1293998.3800 923065.1900 1081878.1200 1798504.0000 436451.9700 1913501.5000 1011160.6900 1182341.3800 1086011.6200 1044979.3100 1966314.3800 2022184.3800 779112.9400 775239.0600 600789.8100 1697331.0000 1616352.6200 1570597.1200 1336410.1200 908704.9400 793294.0600 998301.6900 793712.0000 1273753.1200 1387635.7500 644496.6900 1662164.3800 1256572.5000 499183.7800 678075.7500 945235.6900 834379.6900 1859688.0000 1590151.3800 2709000.0000 999306.2500 982930.9400 L-Methionine S-oxide 825880.7500 670421.6900 114975.8000 850320.8100 353425.6200 10996.3300 326560.5900 323546.4700 677593.0000 19972.2700 766339.9400 93915.9300 137101.1900 821547.1900 671031.5600 833819.0600 35380.2700 307159.8400 275525.4400 650255.6900 507870.3800 592969.1900 419665.6600 70983.0200 963839.4400 144578.3800 457491.7800 524660.6900 470695.3400 456850.5300 841827.9400 20032.9300 508230.3400 134501.3100 925507.9400 189445.3300 264520.2800 92001.4800 26416.7000 419002.5300 502505.7500 151051.5200 1032262.1900 126071.6500 591521.6900 679851.2500 41965.3200 343060.4700 975419.1900 407370.5900 507975.5300 348495.7500 28938.6300 495318.1600 582147.2500 863889.1900 379705.2800 70204.3500 309338.7200 720119.3100 410243.5300 679636.0000 L-phenylalanine 4118448.2500 3824759.7500 4094720.7500 4952945.5000 2730552.2500 3291745.0000 4865164.5000 2986358.0000 3560761.7500 6853460.0000 3856739.2500 3771211.0000 3501614.2500 5854821.5000 3967436.0000 7615621.5000 4145769.0000 2981587.7500 2562040.7500 4409892.5000 3729264.7500 3587275.2500 2971215.2500 4011999.2500 6121609.5000 4154387.2500 3770781.0000 2840520.0000 5159766.0000 2447342.7500 4911662.0000 3457672.2500 5093872.0000 4393954.5000 5143252.0000 4910020.5000 5631397.5000 2329928.0000 2851239.2500 2411343.7500 4268486.5000 3738459.2500 6077805.5000 3414883.0000 3470912.7500 3473246.0000 3186549.0000 1938671.0000 7494853.5000 4281275.5000 2914059.2500 4066191.2500 3913058.0000 1932456.3800 2411059.7500 3098545.7500 2956774.0000 4843930.5000 4295608.5000 7694902.5000 3654654.2500 5536347.0000 L-proline 193487.3900 176450.5500 250664.0000 203860.2300 277975.9400 165059.5800 363877.5900 220022.1700 245882.8300 930080.6900 429809.3800 209302.8800 916001.0000 257212.1200 265230.7200 298991.0300 1385560.3800 198879.7500 282750.2200 863759.1900 292227.5900 384150.5000 170718.9100 730656.2500 269129.8400 465402.7500 167665.0600 321224.4100 683429.6900 207460.3300 365631.5900 205428.0800 267835.2200 151633.3600 318213.6600 292686.5000 315093.5300 212252.6700 209473.5500 152361.8400 694322.2500 275265.2800 1774145.6200 4690865.5000 449309.2200 207235.8800 191294.8000 214837.3000 295944.4700 150352.1700 122748.0600 304357.2800 201562.3600 321438.5300 201888.1100 183977.4800 273854.2800 344365.4100 270811.1900 1084341.8800 203515.8000 501342.4700 L-tryptophan 4554114.5000 11446317.0000 10059675.0000 6871698.0000 4427242.0000 10553120.0000 12597279.0000 5877639.5000 11712041.0000 14677533.0000 8269840.5000 7566396.0000 9733593.0000 12919044.0000 6571464.0000 13420720.0000 9185339.0000 7037824.0000 6607416.5000 12631112.0000 9404445.0000 7763218.5000 7156876.5000 11665000.0000 8373012.0000 7335448.0000 7496308.0000 6859469.5000 13104427.0000 5616490.0000 14451419.0000 9526807.0000 9772998.0000 10311298.0000 10623915.0000 6167288.0000 12135832.0000 8951482.0000 8030816.5000 5664708.0000 13963701.0000 8244990.0000 17972906.0000 8422580.0000 5971044.5000 8387308.0000 8407579.0000 3588129.0000 11994679.0000 9774177.0000 5988448.0000 11125554.0000 5868017.5000 2509925.0000 5266855.5000 9996536.0000 5469945.5000 11041105.0000 10293791.0000 20118180.0000 7787274.5000 12968136.0000 L-tyrosine 2318015.7500 3154697.2500 4337479.5000 2577375.7500 1970014.3800 3411799.0000 5955920.5000 2184860.7500 4353658.0000 5056768.0000 2684650.7500 3796890.0000 3555385.7500 3193539.2500 2644957.0000 3739121.7500 3628758.7500 3731596.7500 2821760.7500 4668348.0000 3781145.2500 1676933.6200 3131053.0000 3553143.7500 2881123.7500 3210828.7500 4018972.0000 3410632.7500 4222844.5000 2130643.0000 5423597.0000 4131777.0000 3861156.7500 3307126.7500 2787845.0000 3186427.7500 4868991.5000 2882109.2500 2584229.7500 2409298.7500 5526102.0000 4538710.5000 4141013.7500 3298137.2500 1644639.5000 2905382.2500 3221326.7500 1040513.8100 3506557.2500 3416841.7500 2881285.2500 3586592.0000 2443777.2500 895335.5000 3048128.2500 3661764.0000 2615145.7500 5543769.0000 5073190.0000 6728831.5000 3728896.0000 3528071.7500 L-valine 6574229.5000 6923565.5000 8873159.0000 7892693.5000 6073282.5000 5207008.5000 10234969.0000 6130862.5000 10765417.0000 19338222.0000 9350381.0000 9494843.0000 10505861.0000 11509391.0000 7193798.5000 7629237.5000 9230359.0000 8354114.0000 8825498.0000 12928895.0000 9713553.0000 7271248.5000 14392980.0000 11562208.0000 13076523.0000 6189500.5000 5660189.5000 9068419.0000 14581717.0000 5726969.5000 13334049.0000 9238490.0000 9644084.0000 8490852.0000 8789333.0000 11330080.0000 10315749.0000 12788248.0000 5178681.5000 4895213.5000 14972101.0000 9922422.0000 11867184.0000 12084139.0000 7346059.5000 8104325.5000 6673646.0000 6217563.5000 9226149.0000 14468149.0000 5009055.5000 11815857.0000 9797621.0000 4336642.0000 6327928.0000 9881228.0000 7357810.0000 12672769.0000 8749714.0000 23172288.0000 6912016.0000 8133592.5000 Maltotriose 938037.6900 973579.0600 431627.9700 1171571.3800 1038486.6900 158856.3600 1036972.8100 996878.2500 1046085.6900 175299.3800 1075766.3800 337084.7200 360989.8400 894136.3100 969070.5000 960552.0600 239645.8300 810168.6900 739671.5000 852037.0600 874050.0600 749084.3100 1154110.8800 318466.0000 1099800.5000 571145.2500 1182793.7500 1075221.3800 751105.2500 997284.0000 1168107.5000 252981.0500 1161441.1200 407862.3800 926291.0600 704837.5600 643865.9400 646546.1900 171727.4200 746554.7500 1138186.5000 613894.0600 972991.0600 454386.7200 1151841.7500 1045296.9400 254662.3300 564379.3100 1238064.5000 780933.1900 1248251.6200 675267.6900 142926.4500 972736.3100 1016359.9400 848331.0000 891775.0000 254039.1700 865640.2500 1141141.2500 930271.0000 968752.1900 N-Acetyl-L-ornithine 89673.4400 52046.3500 102030.2100 61863.3600 71372.8800 73762.4300 170539.9500 47429.0600 95565.9800 127853.5600 85707.1900 50928.7600 99496.6900 33044.2800 91126.7100 86655.7400 53863.1600 81235.2300 30138.3800 89165.9700 136999.7300 63766.5100 76479.2600 50739.5200 114595.8500 63992.2300 42883.4400 43210.4600 78586.2800 47864.9100 186385.0000 94002.9900 105663.4100 44881.0100 42902.1700 111823.9500 116173.9600 56127.5600 44677.6200 62957.9800 116346.2500 96866.9100 102311.4400 105635.1900 58779.1400 27318.3100 16466.7700 192671.4800 69899.0900 52022.7000 39202.6000 94262.9400 41230.7100 69141.7000 60506.1200 257960.5500 86919.6200 99100.2300 84440.2600 193716.6700 38394.4800 36914.7400 Nicotinamide 57766.1200 42412.9200 47421.6100 60750.1100 119096.8000 46470.8300 38725.7300 76394.5500 42995.8100 59997.4300 65192.1600 34872.7900 65419.4500 29698.2400 56481.7900 57122.2400 115296.1500 27852.2800 94413.9500 39193.4400 45525.3800 80023.1000 95827.4400 34231.5400 88997.5600 37722.2900 31765.9500 45924.4100 52330.9300 49791.1900 33688.9000 66605.1800 46927.6700 44682.4600 48668.1200 36980.8100 41995.0300 256166.2500 40069.2500 55854.1600 53363.8000 40256.6500 36013.5700 63758.6500 109047.4600 44847.2500 62476.8600 62019.9300 82607.4900 31943.0000 46076.8600 43900.6200 36835.5600 35003.2400 47119.7000 54011.7100 47397.6100 44935.3100 63565.6200 41274.4700 36209.7500 49675.7200 Ornithine 166471.5600 155150.9200 172307.5500 217879.0200 115071.1200 109915.2900 164646.8400 168140.5300 136591.7700 165492.5500 205017.6100 186845.9800 194624.8000 223911.6700 241181.2000 190959.6900 182136.8100 212719.5000 131950.3800 220197.1200 130918.9500 162267.7700 102299.6800 147141.4500 208555.1100 154568.4800 167682.3100 195022.6900 158873.5200 145157.7500 179408.6900 162014.1100 149197.6100 121109.2300 214806.5000 226569.7500 154786.1100 134622.9100 113652.3800 117539.2900 235717.3000 127201.0600 217138.7000 263237.3800 188322.9200 140614.9200 97186.9700 159963.7000 144492.8600 110976.8800 109462.4400 215236.1400 230492.9500 115635.3200 92654.6800 142105.2300 194135.8900 184393.2500 144040.2700 170756.0500 68961.0500 110810.1500 Pantetheine 43211.5700 3079.0800 32725.4200 5140.9700 76087.3500 47975.9800 22327.1200 13584.9900 40296.4000 7740.9400 29005.0900 6702.1200 42821.7800 51605.5100 42031.8000 70470.4200 16584.2300 13529.1200 47263.7900 38988.3800 94231.1200 18309.2900 39287.1200 26938.8300 14901.5900 6589.9200 7428.2600 104235.9000 6075.6600 31099.4700 26538.2200 8843.9200 17492.6100 64373.0000 26834.1300 43132.4300 34932.9100 28441.4500 63922.7700 27883.6500 18240.4000 69661.0200 17675.6700 32163.8100 54197.3900 28199.0700 61471.0500 4853.1000 54983.5000 10558.7800 80494.8000 10754.3100 4308.3300 26740.2100 32126.8000 92627.5300 8790.3600 24627.9000 Picolinic acid 530108.3100 553221.4400 530361.6200 564170.8100 502188.9100 333165.8400 547567.3800 612527.3800 487328.2800 418917.6600 532992.8100 554725.0600 499356.5000 688822.8100 638008.0000 809369.5000 439176.4100 546105.2500 550638.4400 459262.0000 622359.4400 689824.5000 577192.0600 522245.5900 762673.4400 394877.9100 588818.0000 659027.4400 495486.7800 505674.6600 553423.5600 566110.1900 583926.5000 596427.1200 626429.8100 622598.9400 593724.9400 537732.3100 385218.9700 561600.0000 501480.0900 582020.7500 567125.8100 422499.9100 553449.6900 501094.0900 532375.1900 600997.1900 689372.4400 553500.3100 451094.5900 635419.7500 526426.5600 604066.7500 544016.6900 515332.0300 482723.0900 467487.0000 494043.5000 560874.5600 564278.0600 717623.7500 Pyridoxal 90726.0500 107727.7200 99887.5900 161230.2300 75919.5400 92306.6800 99998.1500 88005.3400 47390.9200 111108.1600 83998.5200 83358.9900 131462.5200 47099.0800 135290.2800 177467.8600 87763.3200 170886.7000 84013.5000 121931.4100 113728.4800 68589.7400 115016.2700 92639.8800 105077.2900 95760.5700 94152.2600 168093.5600 137224.7700 88061.9100 92277.3400 127675.4400 104481.2700 109880.9500 94837.2200 91839.2600 83216.4400 227272.8900 84703.0200 82254.8700 95161.3100 115845.1000 67427.7100 74252.7300 84577.5500 85530.0500 107090.9800 94123.4100 133013.2500 118510.4500 86931.6600 120018.2100 74000.7500 86682.4300 97420.1200 80921.1200 100882.0700 66984.7000 84406.4300 69868.5100 88080.1200 110005.5200 Serotonin 3133583.2500 33172.0700 6539080.0000 18058.7600 28671152.0000 15338763.0000 7804861.5000 8569.0500 20463.5400 20423.4900 28750.4900 92733.1200 23025.4800 202237.0800 7967154.0000 31260186.0000 5574438.5000 3716.5100 28178.9600 11300.9400 15731.4300 33326088.0000 21003768.0000 1050462.3800 7883717.5000 20452412.0000 20140.5500 5418290.5000 8381.1800 13328.1800 31940.0500 30328982.0000 15567431.0000 24490.9000 9160647.0000 6120.7700 13565.6000 1465532.6200 11478860.0000 22081.0600 16893.3300 14357.1800 7346352.0000 346992.7200 46294284.0000 764981.0600 1071611.6200 2321847.2500 22617450.0000 12377.7300 45461.0900 6808024.5000 4784.1500 21890342.0000 8880.2700 13195212.0000 11682.1000 12377.9600 8527017.0000 15995.3600 656097.4400 920217.5000 Spermidine 190718.2300 170232.4500 354730.5900 207771.0200 128256.8400 402378.0000 238713.1700 204145.6900 163002.8000 387809.2500 155637.9500 288285.8400 324757.6200 138717.5800 194689.6100 172362.9500 322851.7800 186313.6100 226114.8800 130923.4000 196944.8300 165686.9100 160667.3900 317822.3400 219155.1100 189852.3800 272289.4700 186001.0000 246850.3000 95832.3000 183637.8600 340412.8100 161144.6100 472709.6600 174556.5200 335790.5000 281503.5900 422928.9100 253333.0500 127075.9500 134655.8800 204577.8800 206843.2500 239717.1100 119650.7000 119802.8400 365955.4100 208902.3000 185533.5000 328001.9700 164700.5800 313244.4100 471330.3400 97684.0400 133565.5800 145108.8800 177951.1700 319478.7800 191098.9800 210580.8800 128772.9800 183644.4200 Spermine 23878.8000 49291.9500 91659.0100 34857.5300 53644.4700 96163.5900 85353.0200 83013.3000 30714.2700 103103.8400 43299.8500 42382.3700 115351.7700 50847.7200 105576.0200 76341.9600 160218.1400 59173.5600 131279.1400 64022.5300 60921.5700 59467.3900 32576.5100 112938.5000 111536.7300 57321.0000 41851.4700 73721.5500 92737.5600 18298.1000 99890.7900 123062.2600 98130.9000 152069.4800 64645.1700 131456.6400 93462.3400 138669.8300 49627.9700 39042.8200 49262.5500 56712.0900 82782.3400 23402.4800 47954.0600 31994.9200 114650.2200 65370.3300 122673.5000 118932.0900 37556.6000 127787.5200 110201.7100 62587.9200 39999.9900 51875.0200 51482.2100 93860.5400 46452.8400 50073.8300 40220.4300 73493.7700 Sphingosine 87676.8800 51770.0800 3601941.0000 434255.9700 1267289.6200 11915.6500 6917.5400 6175.2800 10078.7100 2368308.5000 18771.0000 3011331.2500 3799.0200 216587.9400 320859.1200 1280942.1200 18510.3900 16297.0900 2984769.7500 7316.0600 3101.2800 671467.0600 683119.5000 2220224.5000 56343.0400 4171.8500 3312.2400 8243.5900 1836347.1200 2915012.7500 154397.2300 743978.8100 1881301.3800 6533.4100 6870.2900 4325.0900 5528.4900 3158.8900 4834.9400 3071.7300 13592.5800 63423.2400 477638.1600 301677.5900 174585.8100 745714.1900 549968.9400 37498.1700 8561.6900 2887.0000 621226.5000 11889.3500 4027.0800 3508.6600 4655.7700 3991.5500 Taurine 12189.2200 14768.1300 34070.5700 12434.9600 22559.3400 12292.4700 19638.8000 13322.1300 17894.1500 14487.6500 26391.4100 23766.3400 23627.1200 25062.4000 14742.3200 16488.9200 22301.9500 26334.6500 31375.5700 21330.0800 10566.5900 29794.0100 49855.1100 22751.2400 7274.9500 16042.5200 12116.9000 27220.8300 31835.7400 29047.0600 14258.5400 32469.3100 34133.1600 23190.4700 10770.1600 21541.1400 9701.5500 19519.4000 35067.4300 25749.0100 9266.3400 15728.9900 12478.4800 28959.7700 27159.6800 20819.0200 11046.3600 15058.0400 11134.8700 3922.5200 26030.9300 27416.1700 10047.2200 5822.0300 17058.6600 40459.0600 18640.4700 17718.3800 25336.5300 24303.8800 24670.3100 22730.5300 trans-4-Hydroxy-L-proline 402747.8400 580306.9400 672615.0600 378949.7800 316742.5900 377387.2500 465477.2800 340995.0300 328449.9100 505068.2500 450569.7500 428398.7800 566977.5600 500872.9700 711055.5000 687990.0600 638536.6200 414038.0900 556963.9400 482142.8400 510292.9100 478693.4700 480475.7500 505380.4100 540888.9400 589006.3100 363501.6600 852536.8100 432619.3400 334841.9700 504270.5900 515890.3800 588937.1900 544323.8800 708055.1900 380211.0300 503521.5000 472973.0000 406290.8400 445884.0300 530734.0600 484510.6200 448983.2500 402008.7500 334022.1200 372306.7200 521611.5000 480759.6600 606606.4400 564278.9400 341995.5000 1014944.5000 339173.7200 373655.0000 408862.0900 377878.3800 497060.1600 519476.2500 478353.6600 430038.3400 448474.9100 528026.4400 Xanthine 262648.7800 336193.9700 345009.2200 447180.8800 184920.1900 260654.5000 280117.7800 228117.7300 306178.2200 281508.3800 286505.5300 166587.9500 270426.6600 130785.3400 406470.5900 335492.1900 342357.3400 395674.6600 307789.0600 493434.0900 391006.6200 329262.1600 418408.0900 222337.9400 218212.5600 294114.1600 249932.5000 522585.5000 450119.0000 249700.6100 333046.2200 386708.2500 356751.5300 237691.8800 302058.0900 428832.5900 298314.5300 844153.0000 314721.6200 334586.5900 425017.5000 420356.9100 213076.2300 279415.5600 196931.5800 280729.3400 292290.7500 443492.9700 263495.5300 295420.2800 237071.5800 420374.5900 248353.1200 389329.1600 319096.8800 315336.9400 379865.6200 222769.2300 254239.5600 360783.2500 333705.0300 243198.1200 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 2-Oxoglutaramate 0.763 146.045 2S-5S-Methionine sulfoximine 1.829 181.061 4-Acetamidobutanoate 0.710 146.081 4-Pyridoxate 0.706 184.059 5-6-Dihydrothymine 0.696 129.066 5-6-Dihydrouracil 0.710 115.051 5-Guanidino-2-oxopentanoate 0.705 174.087 (5-L-Glutamyl)-L-glutamine 0.691 276.119 5-Oxoproline 0.695 130.050 AC(10:0) 1.947 316.249 AC(10:1) 1.918 314.233 AC(12:0) 2.017 344.280 AC(12:1) 1.985 342.265 AC(14:0) 2.086 372.310 AC(14:1) 2.047 370.296 AC(16:0) 2.190 400.341 AC(16:1) 2.080 398.328 AC(18:0) 2.414 428.374 AC(18:1) 2.230 426.359 AC(18:2) 2.140 424.342 AC(2:0) 0.713 204.123 AC(20:4) 2.149 448.342 AC(3:0) 0.710 218.138 AC(4:0) 0.710 232.154 AC(4-DC) 0.708 262.129 AC(4-OH) 1.801 248.148 AC(5:0) 1.804 246.170 AC(5:1) 1.792 244.155 AC(5-OH) 0.709 262.164 AC(6:0) 1.832 260.186 AC(8:0) 1.885 288.217 AC(8:1) 1.863 286.202 Acetylcholine 0.700 146.117 Adenosine 0.710 268.104 Allantoate 0.641 177.061 alpha-D-Glucosamine 1-phosphate 0.715 260.053 AMP 0.714 348.070 Anthranilate 0.698 138.054 Bilirubin 1.929 585.272 Biliverdin 2.050 583.256 CDP-choline 2.584 488.109 Choline 0.682 104.107 Creatine 0.693 132.077 Creatinine 0.690 114.066 Cytidine 0.706 244.093 Dimethylglycine 0.700 104.071 Ectoine 0.709 143.082 gamma-Glutamyl-gamma-aminobutyrate 0.708 233.114 gamma-Glutamyl-Se-methylselenocysteine 0.640 313.035 gamma-L-Glutamyl-D-alanine 0.701 219.098 Glutathione 0.745 308.088 GMP 0.705 364.064 g-Oxalo-crotonate 0.713 159.028 Guanidinoacetate 0.685 118.061 Guanine 0.708 152.055 Guanosine 0.707 284.099 Hypoxanthine 0.709 137.046 IDP 0.706 429.024 IMP 0.700 349.059 Inosine 0.707 269.088 Kynurenine 0.882 209.092 L-Adrenaline 0.698 184.095 L-alanine 0.684 90.055 L-arginine 0.674 175.119 L-asparagine 0.698 133.061 L-Carnitine 0.684 162.113 L-Citrulline 0.683 176.103 L-glutamate 0.693 148.061 L-glutamine 0.680 147.076 L-Homocysteine 0.708 136.043 L-leucine/isoluecine 0.712 132.102 L-lysine 0.617 147.113 L-methionine 0.709 150.058 L-Methionine S-oxide 0.912 166.053 L-phenylalanine 1.265 166.086 L-proline 0.700 116.071 L-tryptophan 1.781 205.097 L-tyrosine 0.711 182.081 L-valine 0.706 118.086 Maltotriose 2.190 505.180 N-Acetyl-L-ornithine 0.706 175.107 Nicotinamide 0.929 123.055 Ornithine 0.617 133.097 Pantetheine 1.874 279.134 Picolinic acid 0.608 124.040 Pyridoxal 0.690 168.065 Serotonin 0.937 177.102 Spermidine 0.638 146.165 Spermine 0.639 203.223 Sphingosine 1.991 300.290 Taurine 0.711 126.022 trans-4-Hydroxy-L-proline 0.714 132.066 Xanthine 0.708 153.041 METABOLITES_END #END