#METABOLOMICS WORKBENCH stephensondj_20230908_115906 DATATRACK_ID:4299 STUDY_ID:ST002857 ANALYSIS_ID:AN004680 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 Negative 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 - 0% B, 0.5 min - 0.45ml/min - 0% B, 1.1 min - 0.45ml/min - CH:FLOW_GRADIENT 100% B, 2.75 min - 0.45ml/min - 100% B, 3 min - 0.45ml/min - 0% B, 5min - CH:FLOW_GRADIENT 0.45ml/min - 0%B CH:FLOW_RATE 0.45 ml/min CH:SOLVENT_A 5% ACN 95% Water 1mM Ammonium Acetate CH:SOLVENT_B 95% ACN 5% Water 1mM Ammonium Acetate 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 NEGATIVE #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 10-Formyltetrahydrofolate 27079.8200 15359.5100 1-3-Bisphosphoglycerate 41188.3800 26280.6300 77488.1100 32262.2100 60685.7300 55923.4500 57703.4200 48842.8800 46946.1800 84351.2100 22398.2200 67113.5700 79299.9500 25059.9700 39042.5000 19434.0800 46662.8000 18376.3400 51091.1200 27706.7400 45018.6500 24500.5300 27897.2900 45320.3900 42255.0800 22708.4500 42976.1300 36602.7400 23698.1600 25146.6400 68660.1300 29677.9900 35638.8200 28102.2600 21713.8000 46945.3400 61825.1900 66964.1000 28084.2100 36992.2000 58355.1900 31824.3400 47920.4500 63300.8900 20107.3500 29660.8300 49752.4600 44859.9000 35739.6400 32323.2700 19960.9700 33584.3000 51806.8200 50759.2300 37028.1400 22609.1500 44770.8400 66547.0000 19944.1700 21387.1300 20599.0300 51652.8300 2^_3^-Cyclic CMP 15286.9100 57434.8800 21745.9000 87088.1200 26463.7100 78379.3400 54099.9200 69100.8100 86994.2200 46528.3600 62725.9500 60120.8100 104940.1000 67131.7400 115160.2900 49068.0100 62711.1400 87250.2100 98912.5600 80467.3400 82451.3800 84298.7200 122212.6600 96600.9300 47683.1600 26847.8300 58782.5700 88703.9000 15179.0500 78224.5100 67968.2200 49653.0800 84217.9600 115301.9600 22592.9400 84240.5600 21855.8800 24198.7300 12344.1800 94762.0600 46771.4600 116901.5900 23407.2600 65884.0900 27222.2200 47846.9500 48658.4500 73805.2100 80460.5100 14490.4100 93114.0200 21779.6800 17370.9900 54328.9900 29706.7100 93180.1800 38287.5800 161963.4800 30905.9200 61477.1400 2/3-Phospho-D-glycerate 1418.6100 869.9800 2301.3900 3910.0200 14675.3600 3430.1400 1540.8300 1287.4700 9645.9900 1357.0100 1193.1800 1738.1100 1125.5600 1523.4200 1417.2500 4407.7400 2027.8000 1108.5200 18757.1000 1050.0100 1162.2600 14529.7100 1431.0800 3320.6400 1030.4300 16303.2300 6806.5700 1380.9300 1767.8900 1270.6800 1153.9500 1417.4700 4719.1600 4983.8300 12700.6200 2-Aminomuconate 26658.1500 22155.7600 17906.8400 38019.6200 76866.8200 125879.4500 14137.9800 23450.3400 214796.5800 60699.8400 61027.3800 126241.0200 20160.8400 28808.5100 31874.9500 63949.0300 66976.8500 3190.0700 122270.6900 87215.2400 56664.0100 56531.0000 60992.2500 25821.1400 47567.0600 34219.7800 19672.3800 79327.1100 12379.6200 45124.2900 55507.0600 51429.6400 26532.3000 33261.5100 57789.5400 155936.9200 34640.1400 147112.3900 42834.3100 110904.5000 45161.1400 40136.7400 116173.8500 4603.6800 39822.4800 36995.8500 2682.7100 69535.8100 78689.3900 2800.3000 106818.7600 114594.3800 78814.9600 49978.5700 164360.8300 34061.3700 30772.6800 2-Hydroxyglutarate 657814.6900 925703.2500 654692.8100 743009.5000 650305.4400 773191.6900 686475.4400 894533.7500 732410.8100 680054.5600 741198.0000 492113.0900 571097.4400 717248.1900 885164.1900 750570.0000 787239.8100 655848.2500 803852.1900 667299.5600 760203.3100 865640.0600 756332.7500 536023.0000 937382.1900 478990.6600 745338.1900 543671.4400 815380.1900 736813.0000 900096.5600 818686.6900 714445.9400 783752.7500 804674.7500 608967.9400 633521.4400 628607.9400 586633.5600 712659.8100 580941.9400 583953.1900 728781.3100 557647.9400 836904.5600 714597.9400 664104.3100 614282.1900 915193.1900 806288.1900 689269.5600 796102.2500 714828.0000 592404.0600 651903.0000 721095.5600 553082.5000 785087.0600 677624.1900 683803.6900 648684.8100 816724.9400 2-Oxoglutarate 123601.3400 151627.7300 188729.9200 125014.9000 132817.4200 187749.3000 77872.3500 238589.8100 147210.4400 156204.7700 120531.7300 154437.7000 151808.5600 138508.5200 205746.7500 133016.8600 183238.3800 163673.3000 197401.6200 121718.6600 201824.3800 181093.2000 198731.8600 202965.7500 165981.8800 124897.9700 231803.0800 139872.0200 115861.8800 198670.0600 206820.3000 204842.9400 137115.6700 338433.0900 261909.1700 122414.5600 244159.0000 9384279.0000 205636.2500 191138.7300 100119.3400 144087.4200 158420.4500 285014.7800 166656.6400 125871.7700 227908.6900 127605.2800 180919.0600 263768.6200 175449.0800 175998.9800 133690.3600 135812.0800 212751.6900 208318.3600 113785.2300 207930.7500 106353.6300 142565.0600 145749.0000 203889.8900 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione 455930.6600 485915.4700 262503.8400 702587.9400 464122.5900 286278.5300 396828.1600 462370.4100 409416.3400 214717.0500 531865.3800 254052.4500 181264.5500 271654.9100 323294.9400 285971.8100 311875.2500 344849.0300 403767.6600 216142.8800 482549.6200 474830.0900 270394.3400 352486.4100 212385.9500 504853.5000 393590.4100 330428.4700 389591.3800 386669.5900 285872.3800 305763.7200 382819.9100 285702.5000 397701.0900 461983.8800 438918.2200 2931646.7500 216203.7700 365430.8400 333088.7500 231264.0800 371985.2200 315954.1900 319854.7800 402874.2500 352831.3800 214034.0200 333091.6200 367877.8800 348417.8100 292985.8400 335624.5300 284327.7200 346127.5300 230551.3000 290909.1900 398166.2800 302140.0000 267851.4700 426664.4700 410325.5900 3-Methyldioxyindole 389498.5000 13893.5100 87791.5000 246635.2000 532687.6200 15016.4100 25899.5600 53559.7900 549764.0000 459244.5000 11020.8800 23772.6600 17386.2400 30299.9500 479122.5000 26830.1200 348509.2200 697662.5600 99052.4400 905626.7500 1514187.3800 533854.1900 14193.6800 42937.8000 45767.5800 13931.5200 59192.9400 22822.7200 859529.2500 43150.4800 310959.6600 9735.9900 14705.9200 35707.0800 230750.7700 616794.9400 100666.6300 113783.5000 7553.6200 14437.9500 776086.5000 374256.8400 62560.6800 24186.0100 627925.5000 21943.7000 14769.0200 348277.4700 20286.7400 117835.8800 48605.9900 425884.5900 516814.9700 532871.2500 60246.0000 16424.5000 14987.2100 721567.9400 68939.7400 1722267.1200 9952.8900 9426.6600 3-Phospho-D-glyceroyl phosphate 41188.3800 26280.6300 77488.1100 32262.2100 60685.7300 55923.4500 57703.4200 48842.8800 46946.1800 84351.2100 22398.2200 67113.5700 79299.9500 25059.9700 39042.5000 19434.0800 46662.8000 18376.3400 51091.1200 27706.7400 45018.6500 24500.5300 27897.2900 45320.3900 42255.0800 22708.4500 42976.1300 36602.7400 23698.1600 25146.6400 68660.1300 29677.9900 35638.8200 28102.2600 21713.8000 46945.3400 61825.1900 66964.1000 28084.2100 36992.2000 58355.1900 31824.3400 47920.4500 63300.8900 20107.3500 29660.8300 49752.4600 44859.9000 35739.6400 32323.2700 19960.9700 33584.3000 51806.8200 50759.2300 37028.1400 22609.1500 44770.8400 66547.0000 19944.1700 21387.1300 20599.0300 51652.8300 3-Sulfino-L-alanine 7049.6300 1326.0200 1329.4000 2208.6200 1101.1700 3-Sulfocatechol 12190.7200 16537.7700 95277.5700 46022.7800 12981.0400 15839.6300 90959.9300 30136.6500 77522.7200 86771.9600 49676.6900 111522.1900 20994.8400 32761.6900 16008.6600 60251.8600 53398.4500 11677.8600 35090.8100 58861.8100 58353.2500 17434.5900 5-Hydroxyindoleacetate 51994.6600 77726.4900 5544.6400 96733.0400 57451.7400 6636.5000 46432.5800 24912.2800 75879.2900 99925.8200 6459.2300 5590.9600 94326.7700 46510.4300 68991.9800 41841.2500 22020.5600 27820.2700 16246.9500 93003.5600 57402.1800 10129.8900 68184.6500 8194.0800 53396.8200 60677.7700 49596.8000 85100.8900 85046.6800 56185.3800 6310.8200 73365.8000 6970.0200 16830.5800 6459.0000 60267.3600 47525.9500 8804.3500 79186.1800 8335.7000 81971.2000 86807.0900 6715.5200 22162.5800 75200.3200 26987.1700 74788.9500 20942.5300 5566.1900 76374.0400 50430.4200 69369.4500 30086.4200 48670.3500 37361.1800 61490.9600 76038.9900 5-Hydroxyisourate 33755.0100 13502.9900 17164.2900 19673.4100 28753.5800 19308.6700 13372.2900 37158.5300 127183.5600 57770.1600 32284.4900 8142.3100 156775.4800 4313.6100 70482.7000 41624.8600 7013.5300 3670.0200 3833.7000 2569.8300 2358.4000 79230.3400 13503.4100 114018.8200 7120.0400 32311.1300 95853.4000 5780.4700 86514.3200 4843.7600 54378.7500 1337.4900 12447.5500 13361.9900 132301.3100 6130.0500 99800.7600 21580.6900 3097.4300 31909.7500 42292.3600 31614.3300 5408.4200 35715.9800 8673.1200 5-L-Glutamyl-taurine 4959.3100 16985.4200 51881.8100 19103.4400 13432.1400 21963.7300 15992.4100 19460.4100 10646.2200 23885.6100 18395.2700 3327.3600 44052.3400 15634.6700 3412.9000 40305.9500 17995.7800 15545.9600 18725.8000 14499.8300 20959.0800 24922.4500 16974.1000 41800.9500 48044.7300 17792.0900 21117.9200 33327.7300 27179.8200 33633.5700 1389.1800 37087.9000 33380.4600 27064.2000 18875.1200 17011.3100 12111.5500 18159.2400 10752.6900 19032.6500 4770.4700 21545.1400 19350.6600 2153.5900 23124.5400 17648.5500 35316.5300 12990.2300 20909.9800 19856.7100 17084.8500 18521.4300 16800.1100 17635.5000 6-Hydroxykynurenic acid 34590.3300 103876.6800 102352.4100 112067.6900 64237.3900 84681.2700 75892.5800 90488.3400 65338.3300 84995.0000 56319.2000 30413.2800 71949.4700 106922.0300 129254.7700 169670.8000 110093.8000 109755.6000 76478.8800 100042.5600 76471.8800 102138.8200 83216.0000 96242.9000 106510.1500 82896.4900 50391.5700 95810.0400 103485.8800 93886.9100 132468.3800 108866.3800 124257.8200 121136.6200 124666.9600 94333.2300 112143.9400 47061.7800 65453.0500 55204.6400 42778.6100 76464.4400 55201.2600 23944.7100 66044.0100 44217.8300 142118.7500 81790.4000 155861.2700 147853.4500 45847.1900 115111.3100 147419.7700 73365.3100 52513.6700 49643.8500 38251.1700 64553.8100 53957.0500 29849.3500 67095.0700 130852.6600 6-Phospho-D-gluconate 30308.3200 31019.1700 13692.7800 72373.3000 195267.1200 14245.1500 14438.6900 18531.6200 39369.3700 24635.6300 21487.9000 27893.6700 53236.9200 16460.6500 17404.7800 17147.7100 17045.3100 20074.5700 99425.7100 31381.6200 17201.0400 29974.0100 33490.1100 14750.7400 119799.4000 34678.2000 16007.5400 32229.5800 32179.0900 21243.9300 36917.8300 92372.7900 61700.3600 61733.7800 71926.7100 36320.3300 18666.5000 19538.8300 35092.6800 71670.6800 63310.9900 Adenine 121126.0300 121619.6600 47925.6200 141383.6700 96296.4000 88831.9100 84874.6100 107286.7900 65319.0600 119854.3400 108093.1200 79495.7300 125501.1200 100325.8800 119020.4100 87309.6200 109204.7600 102284.7100 153345.8900 133672.5600 152187.0200 145340.1700 74524.8000 71549.7400 55832.6100 100722.5300 125913.8400 77069.2300 167643.2000 127069.4100 68615.0200 147938.7300 67600.8300 87386.8800 110467.2100 65117.6600 82011.5500 68308.5900 68879.8000 99351.9800 104904.0900 137972.2800 55876.1400 105593.6900 78158.0500 76952.3200 96274.4300 113121.8800 109068.5300 91657.0400 114161.5900 38752.3800 140872.0200 136566.5600 132435.2000 67540.4700 59035.5400 93634.9600 100289.6600 89862.1600 116560.9800 Argininosuccinate 88821.3200 67592.2800 79061.6000 51378.1400 57343.3200 53231.3800 74039.7700 102936.4100 39495.2300 21736.2200 39241.7900 42728.0100 53684.9100 61800.6100 111758.9700 111667.4500 45245.0000 36730.7200 121122.1300 16573.3100 74621.5800 87091.1900 62589.6400 65968.7800 67640.9500 79219.2900 40450.2400 69638.2400 28469.6100 82887.2100 69906.9600 53903.0500 60469.8200 82434.4100 75442.9700 53590.0300 42158.0000 62431.4100 85537.7900 63604.2700 18125.2000 88675.1600 22251.3500 63078.0200 74405.9000 66055.0400 48072.8600 77225.8200 58802.2600 62196.8200 41773.8800 118273.5900 73648.3400 44187.3600 55226.4200 25029.1300 42246.4400 61322.3400 58345.7400 50434.1700 36958.8600 67178.3600 Ascorbate 5632979.5000 47745268.0000 88859936.0000 15350851.0000 36613628.0000 125595800.0000 31575888.0000 70287368.0000 46041228.0000 39531740.0000 21348436.0000 90173544.0000 87287192.0000 19212678.0000 14468936.0000 5621902.5000 68058552.0000 53241632.0000 85412304.0000 28145338.0000 83629672.0000 35885116.0000 58480724.0000 110171944.0000 19120962.0000 20680384.0000 40047152.0000 6893130.5000 49969136.0000 42340216.0000 55899184.0000 119079096.0000 28678874.0000 90086872.0000 34253800.0000 64186772.0000 44790252.0000 22641514.0000 117530272.0000 65117568.0000 30250960.0000 108555080.0000 23791432.0000 66323012.0000 25647658.0000 29364070.0000 113710888.0000 25523968.0000 10651027.0000 81938816.0000 36690292.0000 38740292.0000 104783928.0000 23441754.0000 56819052.0000 44700732.0000 62758844.0000 108314072.0000 54402932.0000 25148022.0000 71073224.0000 29706304.0000 ATP 44670.2400 20659.0700 51025.4200 34312.8500 30820.1500 45887.9500 37160.4600 58292.1900 30202.7500 44967.6800 36926.5400 68855.9700 24842.3600 42696.2500 115614.5600 30598.0200 42312.5200 56169.6700 84223.5900 25027.8500 21433.0100 48894.6800 26386.6400 102804.9700 50231.0000 41029.8400 69740.8800 30900.3500 25984.3100 98860.0900 49705.6600 62767.6400 22823.4500 40120.3900 43035.8100 28365.9000 114366.0200 42534.8900 22245.7400 40915.3000 21655.1700 81454.5900 54966.2500 32114.0300 37325.5500 48227.8900 28215.0500 41393.9300 51923.2100 51614.8100 33685.9500 16184.4600 44324.9800 40811.2100 40626.8400 67880.5400 40202.0000 28119.5700 25683.9200 34481.5100 Carnosine 16761.2200 20119.1500 29554.0200 83287.9500 22937.5800 19887.3700 59073.9500 16551.6000 15656.0800 41661.8000 18583.6700 40974.5200 21134.0900 30519.9100 49462.1200 22503.9400 23876.8000 45459.1900 71986.8800 21897.8100 17191.3300 17575.3600 23174.3400 32238.5300 28659.6200 45045.3100 13807.5300 25758.3700 75952.7700 63929.0200 59486.6100 49169.7900 14666.3300 37939.3200 17472.8000 22066.9500 63930.6900 48445.6600 16154.7000 15490.0700 52207.5900 72532.7800 27744.8300 19291.6800 48544.8400 22544.9300 62785.9200 18394.6000 21769.6800 15175.3900 30026.9600 46556.0500 17699.7900 Citrate 277625184.0000 231282944.0000 215870000.0000 152952256.0000 165128704.0000 239253376.0000 232728384.0000 203374800.0000 199089392.0000 328622976.0000 188056896.0000 167951696.0000 203510736.0000 226230272.0000 312728096.0000 269656800.0000 225982464.0000 152243472.0000 196246704.0000 259437232.0000 236666688.0000 162163056.0000 258309248.0000 214289664.0000 401303040.0000 237233104.0000 149694592.0000 161047392.0000 272745728.0000 174363296.0000 289419264.0000 255083952.0000 253799936.0000 218007872.0000 242913552.0000 134502160.0000 281593472.0000 71508008.0000 221560960.0000 170273456.0000 252500784.0000 198658736.0000 207820336.0000 164527568.0000 159748752.0000 182007808.0000 214182144.0000 263678480.0000 309350304.0000 329652736.0000 138879216.0000 238093840.0000 186574384.0000 121898696.0000 169679952.0000 279418720.0000 173288704.0000 275224224.0000 201216512.0000 353493120.0000 193267280.0000 207903616.0000 CTP 16940.0000 28225.1500 19854.6300 20320.3000 27587.5300 5798.5600 16889.4500 7143.2400 16997.1900 15727.0000 47996.7100 17326.3100 31627.9600 21801.5400 23040.9500 1663.8500 15110.3100 26797.0200 14174.6500 11725.9100 37330.4900 18339.9000 9984.7300 36724.0400 16956.0400 32964.1200 15993.6500 24558.7200 36050.4500 13277.6200 15044.8600 13967.5500 18734.9400 19123.8500 17149.1000 18200.8000 33509.9600 21867.3300 12573.3300 33488.7000 20216.6200 19119.7700 38665.2200 21745.0700 15203.4800 4769.9500 27540.5800 62175.0800 8422.9600 29880.1500 31238.9000 19218.8500 18594.4300 14375.3800 22550.9400 29495.0600 18917.8600 24706.3900 Cys-Gly 69292.6800 182926.7500 18313.5100 61273.9200 182127.6700 38455.1100 109628.7100 86640.5300 64634.5900 25737.1500 130184.4000 147362.0800 9554.3800 19129.5800 20669.2100 100796.1000 80761.9100 141963.5200 28433.1900 163481.8800 47788.1600 72503.9700 107505.2800 29251.8200 38747.5500 77021.6500 11728.5700 109336.6600 99914.4400 90237.9800 185417.6700 41575.6100 156019.5900 41872.1400 107509.7500 29832.9000 25989.4900 208595.7300 96113.6800 42376.9200 201216.5500 25214.4000 71877.1500 45653.1400 43309.1000 198168.5500 27552.7000 10857.5700 163757.3000 58362.2000 60499.2000 146251.6400 37447.4000 63380.4200 61982.5600 67295.5900 181262.9200 69194.4500 27743.9600 86271.9500 18710.3400 D-4--Phosphopantothenate 19515.7400 62913.8600 18801.4500 39772.4300 53568.6300 33230.3800 53410.2300 23459.0300 23769.1300 15283.5800 75032.7100 57971.0900 45329.9800 61695.3500 29693.9500 26819.7700 27775.6300 40508.1700 26793.0300 19198.9700 17016.9500 38170.1200 11867.7500 15318.3500 61290.4200 7122.9000 18281.5200 32296.5100 7006.2500 61527.1400 41072.7600 25560.5200 59730.2900 17010.8800 37324.9000 5757.3400 17660.6900 32111.2100 41031.6800 43138.9500 37186.9100 15653.9300 60106.3800 18730.0000 63105.2800 43825.9200 19338.7000 24334.8300 44676.5200 39682.0900 18942.1000 65166.8000 16471.9800 27858.1100 46900.2000 46291.9900 45025.3400 55272.4500 38266.1400 45958.1500 dAMP 70413.5500 22905.2900 115873.2000 43582.7000 44626.0600 94325.8800 30895.4400 54317.6800 65029.7900 35943.2900 90734.1300 21799.6700 58968.2700 19986.2100 11770.3700 75629.7000 48887.7900 23535.1300 65318.5300 87345.8700 15466.2100 30858.7100 49951.9400 23984.8900 89201.1000 19829.6300 35413.7000 56577.2700 16132.7500 48160.3600 20286.5400 24282.3000 47383.7000 53093.6200 42176.2300 75504.5900 41625.6600 54717.9300 16610.1900 21909.3100 D-Arabitol/Xylitol/Ribitol 3736857.2500 5927208.5000 3492498.0000 3253115.7500 2623029.0000 3801794.2500 3326538.0000 5437154.0000 4435430.0000 2472891.7500 3104395.2500 3106715.7500 3968128.7500 3071242.7500 3779445.2500 4786717.5000 3039465.2500 3502524.2500 5541034.5000 4026086.7500 3909081.7500 3734015.2500 4212556.5000 2836862.0000 4091839.7500 3818587.0000 4317962.5000 4307866.5000 3725518.0000 4953013.5000 4502011.5000 4223525.5000 4017967.2500 3278577.2500 4251517.0000 3385872.2500 2352649.2500 2166659.7500 4218926.5000 6197026.5000 3227218.2500 3836326.7500 3328047.7500 3472947.2500 3496532.0000 3629136.0000 3052908.7500 3375666.0000 4151067.7500 4116209.2500 3574384.0000 3798804.0000 2605911.7500 2920211.7500 4925420.5000 4276003.5000 4153263.7500 3845077.7500 3347790.7500 3066855.7500 3282924.7500 3622125.0000 dCMP 33381.3000 14137.9500 62571.7500 73487.5100 205597.5500 60079.1100 85070.5600 13255.8900 14466.1300 74158.3300 24229.8700 75556.6300 18080.8400 30645.5800 78592.9100 67049.7600 54557.9600 34727.4800 17903.7700 138385.9200 38002.5300 149489.0200 52883.3600 59853.9000 38563.1400 83591.6000 55416.6100 20114.3400 65457.0200 37563.9500 35538.7400 40543.3300 56566.3000 70988.9900 25500.3000 72292.7600 15488.7400 47926.4400 26731.5400 18017.2400 23395.2700 16088.6700 119037.5300 15618.1900 80844.0200 15910.3600 Dehydroascorbate 5973020.5000 8391179.0000 5705000.0000 4331578.0000 4385052.5000 6221694.5000 5682338.5000 5474290.5000 4940811.5000 8884263.0000 4643356.0000 4439516.0000 5449156.5000 5879772.0000 8038874.5000 7493451.5000 7358949.5000 4325361.5000 5177291.5000 6951300.0000 6329244.0000 7591537.5000 6466364.0000 5655424.0000 9725933.0000 6662840.0000 4507521.5000 4183549.0000 6193426.5000 3675541.0000 7520173.5000 5677442.5000 7279288.0000 8189660.0000 6979180.5000 4171912.2500 6414966.0000 3346240.0000 5376928.5000 4485321.5000 5683397.5000 5492282.5000 5619451.5000 4531957.5000 5654724.5000 4281147.5000 5528840.0000 6342432.0000 8565593.0000 9151529.0000 3809559.0000 7181364.0000 4685710.5000 3719143.7500 3796080.7500 6914346.5000 4585490.0000 6809980.0000 4738264.0000 9309287.0000 4563539.0000 5964080.0000 D-Fructose 1-6-bisphosphate 83514.9900 129229.5900 28702.1900 23680.1200 22834.1600 32965.6400 29096.2000 31776.9600 61909.8000 35352.0100 100438.4300 36136.8400 D-Glucose 44626476.0000 45244660.0000 37299596.0000 45399156.0000 37753660.0000 34510244.0000 39809888.0000 41013292.0000 44216388.0000 36220344.0000 36551756.0000 41127548.0000 40093516.0000 36515680.0000 37613824.0000 34899004.0000 42537204.0000 37019568.0000 39628516.0000 38832364.0000 37356436.0000 41784860.0000 36326956.0000 37772588.0000 36919312.0000 40295732.0000 40339116.0000 36928176.0000 36816032.0000 43792704.0000 39213044.0000 41007964.0000 36515668.0000 37298236.0000 37225028.0000 43090940.0000 42042976.0000 48391756.0000 36717068.0000 42593184.0000 31526974.0000 44614336.0000 39969988.0000 40816084.0000 42849812.0000 38890000.0000 36872600.0000 40665560.0000 30447990.0000 48129900.0000 38830420.0000 34892352.0000 43738484.0000 38078684.0000 41731904.0000 36917492.0000 42542876.0000 42825516.0000 45232708.0000 38377492.0000 44518820.0000 41351720.0000 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 21150.9400 13582.0700 19061.8600 36374.0400 21133.2500 3449.1400 17046.1300 14998.2700 15673.5700 20054.9200 1520.6300 15041.4500 35814.8200 7376.3900 33997.5900 2020.3900 1202.9100 5890.5900 1640.6100 6911.4600 16547.0000 10258.4000 2523.5800 1120.1100 4065.6600 16663.8700 2248.2700 16566.5400 51515.2600 16614.1200 12884.0100 14404.3300 1450.4200 3290.1600 4501.0300 6036.7000 16071.0900 17039.3700 9616.4800 7237.6000 10137.5000 12381.6700 1303.7000 9762.0600 5763.0300 18396.1000 3316.8100 D-Hexose-phosphate 140803.8000 238346.4800 147008.2500 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16248728.0000 12121208.0000 15596832.0000 12880021.0000 13929509.0000 13565789.0000 12000544.0000 23786544.0000 20605216.0000 18399640.0000 20462784.0000 19524856.0000 18712410.0000 25151534.0000 18461990.0000 14425381.0000 14300899.0000 15290051.0000 17648072.0000 14640955.0000 10257743.0000 13769755.0000 14709909.0000 16267385.0000 17083808.0000 19224264.0000 22965862.0000 21029424.0000 19788008.0000 19357112.0000 Fumarate 223556.6400 1804205.0000 3168062.0000 474868.6600 1199855.6200 4801024.0000 1135725.8800 2621778.7500 1679706.6200 1398376.3800 717672.0000 3092024.7500 3354276.0000 641363.4400 491487.9700 256964.4400 2679515.7500 1758762.3800 3066580.2500 1006906.9400 2961513.7500 1446178.3800 2239263.7500 4179479.7500 644751.0000 739809.1900 1600955.8800 249440.2500 1767542.8800 1533649.3800 1924269.5000 4545573.0000 960355.8100 3330831.2500 1295976.6200 2430114.2500 1536394.1200 1248278.0000 4530730.5000 2345044.2500 1181038.3800 4411185.5000 815243.5000 2366735.5000 872746.5000 1126341.6200 4362020.5000 1017676.3100 389473.4100 2749893.2500 1242792.8800 1412626.8800 3776170.7500 853151.6900 2003345.1200 1551529.3800 2342647.2500 4051067.2500 2096205.0000 932208.4400 2530853.7500 1044065.9400 Glycerol 3-phosphate 614972.0000 841877.1900 1162346.2500 969585.0600 1314207.8800 718969.6900 1675628.1200 708931.6900 775853.1900 714871.6900 764343.0600 910595.8100 887693.5000 1169203.0000 554051.1900 833094.5000 1460960.1200 958958.7500 706111.3100 645754.4400 824154.5000 1168193.0000 644484.7500 1145963.6200 551105.7500 609448.3800 671749.9400 978326.0000 554269.9400 671333.8100 974267.1900 836240.6900 752496.1900 991846.1900 1215031.8800 974731.7500 789946.1900 966473.3100 741810.5000 685774.8100 607169.7500 873724.5600 1272993.1200 676915.3800 1454183.1200 872169.8100 939261.1900 591289.0000 881902.0000 901883.6900 685239.6200 1169232.7500 1089245.3800 972014.0600 740002.8100 694823.1900 687666.2500 921030.4400 1264504.5000 636394.8800 960357.0000 972953.3100 glycine 205516.4800 258633.2700 234930.0600 240315.7500 204489.6100 127998.1200 242342.2500 210388.7500 206122.3000 147195.4200 239126.2000 207573.0800 162928.6700 220039.3800 195497.5600 245068.1700 172966.0200 185308.7000 194887.6100 274797.9700 167597.4200 295487.6900 233403.9200 268651.7200 235471.8900 250781.6200 176555.2700 163395.2000 247355.6900 252832.8300 231778.4500 131166.2300 169959.5200 177960.3000 258863.1700 228709.0800 169334.3900 218129.4400 130060.7700 178638.6100 256857.2000 157656.2700 256854.3300 203580.7300 198451.3000 196602.7700 155007.6100 253959.8300 214764.0800 167815.3300 147610.3000 166776.4200 130453.2400 188625.4500 204629.1100 221063.3100 175836.8300 245884.5800 242830.1200 319416.0900 182523.7000 193558.3000 Glycolate 800710.0000 1124256.1200 739057.9400 704898.8100 617509.2500 598616.1900 1182414.1200 915343.4400 943685.8100 747117.0000 949294.5000 739207.4400 831865.6900 1122042.3800 983989.0600 1196736.6200 698618.0600 1109767.8800 1137322.2500 913054.5000 775814.5000 1198096.3800 917729.0600 912675.1900 1338095.7500 667745.5600 693808.5000 880097.5000 773589.3100 944816.1900 1098219.6200 848500.5000 972799.7500 1143643.6200 1360436.6200 671713.9400 935483.0000 782460.4400 566533.3100 819956.4400 913606.3100 713169.4400 1289348.6200 718629.5000 1167481.8800 902090.0600 860964.0000 790831.3100 1396142.1200 1186899.6200 707727.6900 919609.6900 594398.6900 1028176.3100 937540.1900 986219.9400 662209.9400 865122.5000 963887.6900 987374.0600 943975.5000 1187492.3800 Homocarnosine 424914.3400 344938.2500 203564.2300 274516.5900 106671.7400 178546.1200 792342.0600 158366.3100 246699.8300 229453.1200 259245.5500 181489.3900 708250.3100 473512.1600 312788.1600 690280.6200 499583.5900 184341.8100 205841.0600 544220.0600 404244.9700 357225.9700 159065.8100 146347.7300 264525.4100 184168.2500 542062.2500 54588.5700 431182.8400 156008.3000 189876.8800 153241.7300 330719.7200 216408.5000 35650.3200 345115.9400 28005.9100 188139.4400 22431.1500 386756.2500 453671.6200 214827.5800 150452.3100 219774.5000 146138.1600 125748.0900 224086.2000 767861.2500 154783.2500 297741.9700 409014.0000 289744.1600 188056.4500 116720.5200 290809.1200 422811.7800 191377.7000 329042.7800 661578.4400 227656.0800 107928.5100 882786.8100 Hydroxyindole-acetylglycine 111492.5900 68872.6500 70391.1000 86653.0300 70225.7000 65655.5300 85316.1200 104320.1600 75294.6500 61421.2000 61986.6100 70539.3100 82141.7200 71300.9800 75895.7700 89095.5500 83916.1300 94406.9600 89729.3100 66641.1000 86682.2300 68504.1200 74229.5600 57081.6500 80361.4600 80238.4600 104621.0600 80354.8200 99701.0500 92446.2200 83079.5700 65111.7100 100235.4800 88742.5900 74944.3400 80242.2400 93751.2500 68440.2400 64193.8200 90381.3000 88626.7200 68672.9500 88441.1000 83909.3200 74675.4300 110097.4900 91629.7600 79013.2800 102191.2300 83080.8600 92780.9100 85188.3500 65968.6300 78560.1400 77214.3800 74792.9800 107785.1500 76967.9800 97046.0900 87097.0000 75960.9900 97159.8700 Indole 7973.1000 2962.5400 1779.2700 10117.3700 9354.7700 4265.1600 6695.3500 10888.1700 4492.2900 5390.6900 3790.0500 2597.8000 4951.2000 7756.8900 2745.3600 1924.2500 12776.0300 6583.1300 4785.6700 5895.1700 6432.8300 3529.6600 2247.5900 2195.6100 1785.9000 8756.2300 1981.1000 2749.2400 6105.2100 3200.7400 3815.1300 5385.0100 5993.1100 10295.6700 5062.9300 4490.9500 4554.7300 7656.0600 3991.9200 12582.5900 5411.5100 1856.8100 9152.4900 2264.6000 4483.2200 5711.9100 4809.2000 4006.8700 8144.3700 5313.0300 6075.8100 7861.3600 4777.1300 4467.6500 Indole-3-acetate 170691.2300 3001.0100 5563.8500 3297.8900 3538.8600 6399.9600 4337.8100 2585.8900 7890.1200 9337.9600 4419.6600 5328.7400 7488.1300 5209.9100 5176.0600 3633.9500 8917.4400 5000.2100 4880.0100 5687.2100 4070.8200 5558.8800 6253.7200 11925.7900 3915.1800 6467.9900 3501.4300 5503.4400 4867.8100 4552.6300 4735.5600 6990.9100 2102.1700 7681.1900 5601.0300 3804.7800 2785.2600 13535.9900 7059.8800 5052.5600 5380.0600 5930.8600 2910.8100 5393.6800 6756.6300 1952.0900 3554.8700 5102.8200 5498.3500 4293.4300 4364.5900 6648.6200 10941.6800 2208.3500 5627.0600 2704.5600 3281.0700 7092.4400 2725.5600 3775.0300 2905.5800 2780.9200 Indolepyruvate 4994.7400 6489.8200 9467.2100 7511.7600 2428.1300 4853.4500 2018.3900 6212.9700 6313.4200 9627.4900 4519.0900 9352.5700 20246.3100 4772.9100 7795.5200 4683.9200 12817.6000 3820.4600 5404.1600 5861.6100 6135.1700 6228.1900 9544.9300 15859.2600 6244.6800 8946.9100 6405.4200 3626.6000 9010.1800 11049.8900 2274.9000 10346.6100 6709.5600 6879.4900 6655.0000 6450.4900 4160.0100 7354.6200 4740.9000 4306.8300 6806.1100 2866.4100 25925.0300 10138.8200 4343.2100 3792.1900 9951.9100 5546.6000 5038.3800 4893.0900 7498.3600 7416.2400 10546.5000 3378.7900 3008.7600 8110.3100 9234.1000 5090.0100 5672.1500 13897.2000 5989.7900 8996.2000 Indoxyl 3562.7700 2805.9600 2597.7400 2195.6100 1496.4000 3282.3600 1992.2100 1427.1800 2175.1500 2087.4300 1545.0100 1470.2500 1709.2500 4441.2700 4153.4300 2048.3100 3617.5000 2437.7200 1172.7500 2083.8900 1678.7800 4704.1300 8974.4900 2872.3600 3196.4600 1991.7400 1694.6000 1598.7500 1655.5200 9406.1600 1693.9200 1697.0400 2306.6200 1858.3800 2231.2700 Lactate 47712332.0000 56992684.0000 58562124.0000 56464212.0000 46909836.0000 55042084.0000 44974164.0000 40678668.0000 38213812.0000 69653896.0000 48357044.0000 35245748.0000 52414388.0000 42850828.0000 55230108.0000 66791036.0000 52859152.0000 58339280.0000 41558524.0000 47032548.0000 40679884.0000 52887472.0000 43276444.0000 44488272.0000 50082740.0000 58596020.0000 49464964.0000 50382084.0000 53316832.0000 41776532.0000 43749568.0000 52502420.0000 59747644.0000 64482692.0000 55710624.0000 59349440.0000 61915024.0000 45019956.0000 40834712.0000 40658396.0000 45581328.0000 46519300.0000 42360644.0000 50336820.0000 51251116.0000 40806224.0000 39233064.0000 54209620.0000 61978420.0000 54347212.0000 44116340.0000 52682484.0000 64974836.0000 48468348.0000 39388020.0000 47983472.0000 45141252.0000 44234732.0000 42339232.0000 64342132.0000 46118596.0000 48810560.0000 L-aspartate 149497.5800 137030.9800 90422.5600 99097.3000 122095.4600 102050.6000 93182.6500 224934.9400 173865.4700 164643.8900 152473.1700 96694.2500 208955.6400 126711.5900 86137.1500 205182.7300 113767.4100 97837.4500 133499.9400 190825.0500 175158.8800 125876.7800 83028.7900 64619.8300 143031.8000 173250.8800 155865.8900 100622.9800 173484.8800 128797.9700 199165.6700 102933.4300 195652.0800 134289.0600 62130.4300 97889.9700 130467.0200 137140.1100 102394.6600 142126.2000 160437.1700 101836.3100 227289.4200 149899.0300 126459.3400 140212.0800 112517.8700 102136.4600 211030.8800 146506.9500 117149.0000 135850.8300 113004.3500 109381.3800 127041.2200 123268.8800 134524.8300 128796.2300 131145.9200 176762.9400 84998.1200 147797.8300 L-Cysteate 23173.0400 32463.2200 48852.4900 19315.7300 33386.3100 87622.9000 27780.0300 28433.9900 18381.4600 100200.3500 18841.6300 65422.0700 65223.4000 23211.7500 34297.7800 19872.8900 65358.8900 30252.1000 32713.3500 23245.0200 28299.4200 23556.3500 26993.0500 71857.9100 34539.5200 61498.1900 61294.5000 21450.7100 21793.1800 16173.1400 22453.2700 91463.6800 24898.8100 93202.8800 63314.9300 36975.9200 58698.7800 25396.7100 87464.9700 25996.9400 17186.6200 34634.3900 44537.4200 45864.9300 13407.4300 26265.6400 87208.9600 35448.4900 38043.7500 27911.2600 33282.8600 47284.1300 58143.3200 27257.6000 35205.2800 24923.3600 41173.2000 73572.0900 33942.9400 41804.8400 23533.8100 44627.2600 L-cysteine 4156.5300 1170.0100 14698.6600 4581.4300 2711.4900 15104.5300 15462.7400 1108.9800 1056.8600 4197.3800 11873.6400 14000.6800 3459.1000 4068.0900 L-cystine 68292.2400 244417.1700 412529.1600 147455.0200 147198.5200 690282.5600 193034.7000 191673.9500 199663.4800 919419.5000 187242.5800 300250.7200 415769.3400 116693.0400 270303.6200 157968.9500 443799.2200 357138.5000 183973.6700 308694.2800 178710.3800 222585.8000 285900.0900 403775.4700 154938.7300 359719.2500 199798.6900 193914.8300 263864.6200 162875.1400 170732.6700 422302.8400 326726.5900 420310.5900 260037.3300 408063.0000 351166.2500 261120.9500 532236.0000 218317.0800 249777.9500 410026.2800 131205.0500 367487.5900 277836.6200 102156.4700 305870.3400 417193.4100 182229.7700 268297.1600 208483.1700 301302.7800 748854.3100 162850.2800 249419.6900 227728.8300 304175.3400 418340.8400 208117.4800 247025.5500 275139.7800 118804.3100 L-histidine 548929.1200 873583.5000 733938.5000 764756.4400 525009.3100 1067210.2500 977316.2500 490128.1600 773191.8100 1173229.3800 628145.3100 697202.6900 854505.0600 921674.9400 666128.0000 935902.1900 1027605.9400 643658.0600 604630.7500 922603.7500 841381.7500 748582.8100 556259.0000 722258.8100 716527.5000 669661.1900 567084.7500 590813.6900 927271.2500 536168.1900 1116225.5000 1123793.6200 815235.1900 796806.1900 949900.0000 695749.5600 867710.0600 619019.7500 819011.6900 679588.5600 804492.1900 807841.7500 1001277.5600 927918.8100 798346.3100 810284.0000 871695.0000 566696.3800 816076.5000 980950.4400 534505.0600 712034.0000 672177.8800 400936.5000 554212.3100 842661.8100 639263.5600 1118824.0000 1062866.2500 1287860.5000 917924.8100 961011.5000 L-serine 155606.8600 108877.0000 137125.7500 159319.0200 108742.2900 84966.8800 182568.1100 117967.9800 125173.4000 94077.6900 55234.4400 78070.7300 120950.8200 131485.0200 172929.0500 132413.1400 90957.2700 101521.3100 99461.9900 194353.2300 171806.8800 208040.7700 130978.0000 114317.9800 102190.5600 233522.1400 103663.4000 184380.1200 222529.0800 158357.4800 160691.1600 143851.7000 106335.9100 186343.5500 109434.7900 103234.6900 165595.7700 311783.9700 102059.7200 101603.2100 185674.5500 175052.4800 199967.5800 163003.1200 84108.8500 109178.2700 91247.4100 160556.4800 148952.7300 140835.3600 98351.0600 117969.9900 113894.6200 143419.7000 99879.2900 153031.6700 94088.5900 155336.1200 216953.6700 215642.7500 67159.3900 156007.0500 L-threonine 517852.9100 502535.9100 589960.9400 650967.3100 465041.4100 315921.6200 476723.4100 268203.7800 603050.0600 350610.7500 477301.1600 891362.6900 424435.2200 910275.1900 590394.7500 517106.9100 669859.6900 839913.5000 444852.0300 896190.6900 699793.7500 575283.8100 309957.1200 367922.0000 568699.3800 572859.6900 388951.6200 474201.5000 580583.7500 413671.1600 597448.1900 390035.0900 459173.5300 469272.2500 590092.8100 670899.0600 576799.0600 312781.4700 424650.2200 317607.4700 1071540.6200 607130.5000 738430.1900 487242.5000 583848.8800 617308.5600 648066.9400 364982.6600 391941.3400 420695.7500 435903.2800 511739.3800 370914.5900 503495.7500 368524.9700 524096.5900 423264.2500 777535.1900 982379.8100 838030.0000 597078.7500 472532.3800 Malate 324071.0000 318020.6900 205791.5000 272392.4700 278200.0600 263819.0600 275637.8800 343355.5900 191393.2700 234772.7500 239707.8900 232371.5200 279426.2500 336381.5000 316398.5300 330991.1200 416813.7200 219272.3800 230246.9800 240375.1700 286906.1200 352016.5900 323123.1600 333220.4700 360404.7500 276956.2800 422256.9700 300889.5900 329960.7800 302357.5000 375842.0300 229209.3800 389407.3400 396502.9700 473380.5900 264610.6600 463765.2800 16126311.0000 181828.4400 243859.0000 202981.8000 233006.8000 316904.7200 323577.1200 281332.4700 365191.8800 347281.4700 321998.5300 440420.3800 501883.0000 273660.7800 401100.0000 281892.8800 238220.9200 269268.7500 265128.9700 183535.3100 250766.9500 323539.5900 314611.3400 332908.4700 450348.2500 Maltose/Sucrose 180434.2000 14099.1800 33778.5000 45717.4900 44376.1800 62557.3800 17902.2700 23425.9400 27932.4400 77195.1300 33455.3700 33762.1800 19107.7800 23570.4200 39356.5000 23014.6200 19003.7700 22090.7500 40488.5000 140724.4700 17336.4400 118827.5400 31738.2500 22150.9400 35580.9300 33552.0100 12122.0700 23075.2300 36915.2000 19028.8200 22128.9500 31207.9300 23104.2100 18886.5900 31574.1800 33696.1200 197550.8800 16373.7200 48671.2100 21780.3100 30130.6900 82029.5700 49922.3900 188820.3300 49846.1900 20500.3900 229769.7500 56766.9500 21334.2500 Mannitol/Sorbitol/Glucitol/Iditol 9997533.0000 19575144.0000 7044056.0000 9451585.0000 7695726.0000 5414777.5000 9087857.0000 8849982.0000 9475962.0000 7297341.5000 7597939.5000 6135867.5000 7136481.5000 6041688.5000 7695252.0000 6476713.5000 6691905.5000 8325949.5000 8812743.0000 7195988.5000 7545852.0000 7669048.5000 5458440.5000 4756893.0000 8518116.0000 7604859.5000 10037961.0000 6488980.0000 7021116.5000 10545097.0000 9984541.0000 6893930.5000 6838216.5000 6912368.5000 6505878.5000 8127584.0000 6663516.0000 3843255.2500 6120103.5000 8260806.5000 6033771.5000 7925073.5000 7531086.0000 6849980.0000 7158331.5000 5297038.5000 4578616.0000 7536920.0000 5249221.5000 12396873.0000 8557695.0000 6306322.0000 6581402.5000 7298283.5000 8441192.0000 6955777.5000 7881310.0000 9441085.0000 7796934.5000 7474261.5000 5349285.5000 5345268.0000 N-Acetylneuraminate 2110575.2500 3948290.7500 2524780.7500 2867949.7500 2041971.1200 2087028.0000 2189488.0000 3827180.7500 2618661.0000 2407455.7500 2482272.2500 1466658.5000 2104099.7500 1658441.6200 2330012.2500 4039980.7500 2739318.2500 2466636.2500 3799008.0000 2629682.0000 2198439.0000 2268353.5000 2526968.7500 1531537.0000 2110362.2500 3183677.2500 3291107.7500 3974893.7500 2630530.0000 3974571.2500 2486437.5000 2740282.0000 2524809.7500 2713947.2500 3515891.2500 2287128.2500 2007669.8800 1535494.8800 2314090.7500 4290446.5000 2002736.6200 2415469.7500 2137417.7500 2194560.0000 2212078.0000 1575596.0000 1450723.3800 2254181.7500 3184252.7500 3435759.0000 3130032.2500 3589935.0000 2338741.0000 2537279.0000 3760209.7500 2104676.0000 2640430.7500 2028733.3800 2327761.0000 2057759.3800 1552760.0000 1593198.3800 NAD+ 80316.2900 20620.8700 19921.6200 21789.7600 19990.8000 16490.1000 20089.7400 20483.3700 51396.6100 17257.8000 20049.2400 17982.0900 25855.0400 51727.7700 21697.2500 39225.6100 15554.0300 16956.4700 64250.8800 NADH 31110.6200 25079.2800 17148.8300 27730.8400 15366.9800 52436.1700 13154.5700 28426.5400 24778.6200 43687.9700 10002.5100 44334.9800 11749.7500 23687.4400 16236.9200 24458.8200 34972.5300 16904.4500 23151.9500 43840.7500 26598.5600 13111.6000 16019.8600 21783.9500 44839.6400 20432.3200 30436.0800 48951.8000 35170.7800 14964.6300 26502.9400 20712.2900 N-formyl kynurenine 14478.5600 15019.6400 14029.4200 N-Glycoloyl-neuraminate 28295.6600 71371.1200 20408.3600 55091.4000 49441.8200 15526.0200 16731.7300 17347.0500 29126.7700 14914.4700 38966.8600 16785.7100 20514.1300 34178.1800 19460.7000 21479.5600 35080.5500 33075.1700 34587.0800 26792.4700 7918.3100 47551.5500 40193.9900 11400.5200 23975.4400 58000.5000 21489.9400 53951.5500 18394.0700 25660.2300 33827.1700 21341.9200 28595.8700 12551.8900 14168.3600 20417.6700 11701.3600 15818.7100 25364.1400 32640.7200 19368.0300 30475.1800 17058.7200 33756.7000 19093.6600 24811.2700 25966.7600 17940.5500 24430.6300 20893.2200 31858.2100 13699.0400 12280.1400 47392.7800 17664.5800 28235.9900 19400.9900 44044.7200 22753.2000 21802.0200 36653.0900 36666.8700 N-Methylethanolamine phosphate 37392.2000 18765.8500 29777.0500 16699.2600 55365.1400 15316.9200 26739.5900 27064.7100 33817.9600 27079.1200 12873.7900 29045.8800 25769.8400 16981.9500 63104.4200 N-Succinyl-L-glutamate 5-semialdehyde 111366.4000 149712.5500 130423.4000 90761.9000 145413.6100 88197.9600 55709.6600 194176.8100 88749.2400 143340.8900 49663.2300 112374.7700 65290.7200 65802.2300 128336.3700 126378.9400 98841.0900 114019.4800 158984.1100 124025.2300 107631.6500 209143.4800 155561.9200 68225.2700 133598.3600 61762.2300 200530.2000 207891.0800 117905.4000 185161.9400 160076.5800 186223.8900 170661.0600 127445.0200 209735.5000 124136.9400 79194.7000 124721.6900 88680.5900 169102.9400 137520.7200 54006.0500 48416.1000 112542.1200 63492.2100 121622.7300 45179.8900 165593.7200 105874.3400 126842.9700 117057.5000 193186.5500 116824.4000 203340.6200 147401.1600 54626.7300 137084.2700 126694.1000 127884.8500 172934.9200 123985.2200 53962.3600 Oxaloacetate 266024.0000 191089.6900 206319.9400 120480.8800 151115.2800 248020.8300 222727.8100 216131.1200 210627.6700 372213.3400 172057.0000 167171.3800 197941.9800 191860.0800 277902.6600 267945.7200 250703.5500 140625.2800 221596.5500 219703.7700 223786.1400 155174.2000 239381.2500 254367.8600 407108.1200 265124.8800 154996.8900 118643.9100 264599.7200 175567.8300 280402.0300 263527.1900 255773.7500 225699.8600 246622.3000 138553.6200 279167.4100 68999.0800 223169.7000 146448.6700 266358.3400 185087.8000 208385.9200 152864.8300 169712.6700 149529.4400 240862.3000 231133.6700 260860.0800 309255.0300 118669.1000 204808.7500 170327.3400 100852.4000 137007.1400 299012.0000 148963.3800 242657.3800 199336.0200 346835.0300 141052.1100 205637.7500 Pantetheine 4--phosphate 51970.8200 61763.4100 46750.3600 150235.7700 96388.1500 55242.3300 21275.6300 91436.0700 30367.6700 37428.6400 71268.6600 236920.1200 32025.3800 42771.4200 20412.6100 99360.0900 83233.0300 30109.0300 63996.1400 66636.5500 143103.8400 23489.0400 130778.5600 118321.9400 30920.5000 80974.6600 75901.2300 35349.8600 162509.2000 92130.4100 60306.6900 33366.7500 62314.8100 87772.6600 37163.1200 98805.7300 107943.5900 41456.8800 72251.7300 65469.3200 51191.2100 68889.1600 26377.4400 39089.7900 32160.4800 96957.1600 95083.2600 28922.9800 49698.6800 79600.5200 136912.8000 68124.0200 91807.5400 67777.1200 84762.5900 166305.5600 Pantothenate 95051.7700 110481.4800 253064.5200 106690.9100 152517.4200 235021.6900 139580.4400 264815.9700 129493.2300 126258.9900 129122.1200 50431.8500 129819.6300 113264.2500 162963.1900 151544.8600 235231.3900 112374.1200 212525.0500 158526.3900 151928.0800 178478.3900 186014.1200 115281.2300 125780.7500 61823.6600 208233.6400 250879.1100 180365.3900 183742.0200 210222.8100 228834.3300 112182.3000 259351.4200 216209.1100 115432.9900 255512.8600 39247.3600 131425.2000 194192.6200 110837.3700 124858.6600 143410.8900 115566.0200 151833.5600 51770.0400 122165.1600 48937.5600 80248.6800 152934.1600 153605.7300 246978.2700 113534.9900 66856.7800 227949.4200 150366.7300 106910.9600 172025.5600 107378.6500 152009.0800 102543.2000 107053.8700 Phosphate 365781.9100 326629.4700 409754.7800 416496.5900 434620.4700 292352.4700 395782.4100 383389.7500 389996.3400 459967.0300 429578.3800 373845.8400 337711.2800 367019.6600 387188.7800 324874.0900 363677.7800 389724.5900 341505.7500 378765.8400 346053.8800 429919.6600 459905.7200 437395.5900 416919.6200 414441.7200 368879.5300 391673.0000 387596.1600 332363.4100 381575.1600 299832.4700 320722.9700 403690.8400 369939.5300 337300.2800 436691.7500 477610.8400 368709.0300 318023.1600 399772.5000 387676.1600 388397.0300 333297.4700 412441.5300 327001.0900 368122.1600 400757.6200 379516.0300 368602.0900 394619.5900 365118.6600 278255.1600 415289.7200 392513.7800 404587.2800 326139.6600 296054.9700 362807.6200 384629.7800 343474.9100 430549.5000 Phosphocreatine 113890.2300 125047.4000 181116.1200 138691.2500 236837.3300 142218.8900 231205.3800 217431.3800 204359.7500 155224.3800 100559.1200 277522.1600 85832.2400 331238.4700 108552.6000 103065.7700 223921.3800 185468.3100 183845.0200 128539.6900 195449.0800 292757.7800 164031.3900 201930.5500 95912.4700 31843.3600 106878.5900 96927.4300 135702.7000 168647.0000 269065.5900 181275.1700 97467.4600 206399.9200 196195.0800 173951.6400 120562.6900 56960.5500 148962.1900 146052.9400 68280.8100 226472.0000 276000.9700 53497.0100 339242.7200 138566.8600 190995.2000 27427.9600 140843.9500 157952.2300 95365.6200 168447.3300 188601.3000 164021.3600 141527.5800 218663.8600 77982.6200 427849.6200 253191.8100 144177.8100 174764.7500 178242.3100 Phosphoethanolamine 17434.7100 38118.6100 56155.8400 23997.1300 21407.5000 52115.7500 22942.2400 16325.5500 38472.1200 32971.3100 14149.8400 67564.3700 67407.2500 19978.6500 1977.3700 20021.6500 98604.4100 18446.0000 20507.7900 17674.6600 57081.3000 42101.3000 12821.0000 62025.7900 32754.2400 26854.6800 23412.5100 19359.7000 4732.3800 15964.6700 22946.4200 30088.1700 32000.9500 48691.6700 21270.8200 45484.4300 15429.7200 49819.3900 64375.4100 32446.0500 23647.6400 21316.2400 85961.3200 17095.0200 70951.2700 18014.7900 58356.0900 57916.6200 35445.0800 23835.2900 15849.4600 47378.0500 44851.0000 28585.4000 31687.1200 31441.4200 18455.9800 74396.4600 66582.5700 26944.5300 14006.9400 20979.7200 Pyridoxamine 5^-phosphate 51882.3300 37356.7500 34572.8800 69030.7300 25925.4100 63639.4400 122064.6600 32975.5000 2171.2600 52292.4500 2005.5600 25011.2900 35007.3400 30659.9200 1621.4200 3989.5700 110345.2300 55464.9800 24858.6600 49450.8000 2863.8300 11703.2300 16553.3700 72866.8000 1674.3400 64608.7300 36233.8200 19193.1700 12885.1300 12359.7700 1995.1300 13761.7700 14871.8800 43389.4300 6286.4700 15674.6700 15574.5100 10106.3200 50636.7000 21029.7000 3601.5000 9120.5700 43190.9900 26153.1900 4569.5100 3892.9700 5808.9300 48866.7300 50941.2700 61727.4700 44454.0600 5111.5900 54480.0000 11662.4000 7476.6300 Pyruvate 6786803.5000 8017704.0000 7150179.5000 7834256.0000 5869102.5000 7025642.0000 6620432.5000 6278302.5000 5246350.5000 8454405.0000 6577483.5000 4748447.5000 7133700.0000 5490769.5000 8417485.0000 8797447.0000 6493022.5000 7634770.0000 5361198.5000 5157731.5000 5550493.5000 6916436.0000 5042454.5000 6501722.5000 8224253.5000 7398734.0000 5565139.0000 5911575.5000 6808293.5000 4942708.5000 6365402.0000 6679045.5000 7278272.0000 9674973.0000 7216338.5000 8467171.0000 9387036.0000 9145871.0000 5307005.5000 4402138.5000 6011962.0000 6890496.0000 5313498.5000 5306667.5000 6181948.0000 5143407.5000 6416062.5000 7571902.5000 7918118.5000 9435893.0000 5401279.5000 6845336.0000 9200427.0000 5456658.0000 4799242.5000 5538204.0000 5688081.5000 5838246.5000 5787435.5000 5919965.5000 6007994.5000 6677953.5000 Quinolinic acid 33543.0100 95252.5000 28839.2600 99627.0600 80634.1900 79744.4800 82308.5900 327553.4400 45635.9100 70013.7100 68034.5900 30204.5300 124714.9000 22360.1900 158585.5200 99661.1600 63056.5300 125656.9800 39999.0300 28941.4000 125349.6600 51836.1600 230655.5500 37835.9200 63119.8400 38324.7800 59739.7800 25461.5300 18647.8300 36230.6000 99830.0500 40489.2200 205315.3600 38051.6600 62400.0800 111001.8400 54908.8000 31841.9300 24593.7800 38462.1000 29177.9600 24695.7700 31228.9700 25512.7000 44606.6100 89545.9300 55008.1000 60257.1100 175797.5800 77351.5200 Ribose/Ribulose/Arabinose/Xylose/Xylulose 1797852.8800 1802010.3800 1519570.3800 1882296.0000 1667742.0000 1285682.0000 1728924.6200 1792738.5000 2051833.6200 1406609.6200 1619211.8800 1672081.0000 1781381.8800 1594779.5000 1569093.6200 1452166.0000 1698200.3800 1635639.6200 2009068.6200 1589388.3800 1713486.0000 1815800.8800 1437468.6200 1461109.0000 1741099.6200 1623488.8800 1748644.1200 1543345.8800 1560398.3800 1753326.0000 1651140.5000 1710992.1200 1596788.8800 1661914.6200 1442524.0000 1906717.1200 1648747.8800 1908670.1200 1551083.6200 2234800.2500 1304286.3800 1671918.1200 1613009.3800 1843672.1200 1652907.1200 1643272.1200 1556284.5000 1581268.8800 1356544.3800 1998662.1200 1853285.6200 1390363.1200 1611830.8800 1513239.5000 1775784.0000 1303890.0000 1833706.0000 2077777.0000 2082689.0000 1364466.3800 1797857.6200 1816730.6200 (S)(+)-Allantoin 17215.8900 6094.4100 6070.1100 4977.2100 14223.8900 28006.0300 17897.4400 20991.3300 5150.8100 3311.2900 4918.0000 13805.9100 26918.4600 7279.7400 1926.2300 17814.6200 6081.3100 3870.3700 7461.4100 13585.0700 22461.2500 3030.6000 12871.2800 2182.0300 5610.4400 4945.7100 9633.0000 7270.1100 15296.8900 2809.5500 22456.3200 3420.3600 6003.7000 3605.0400 4805.5700 19549.7900 4723.9800 5844.9900 1371.6400 11546.0500 17435.7000 4960.9200 4211.7000 13329.8300 8118.3000 4284.4700 5329.4000 22625.7000 14871.9700 3051.2400 5239.1800 2146.0300 5277.1500 2997.2200 3436.0900 5201.4100 25929.0200 7384.4500 6203.3900 20281.9600 14717.5300 10875.0500 S-Glutathionyl-L-cysteine 15149.8000 17991.9700 41392.1800 41583.6400 51219.3700 18998.4400 23793.4700 14415.9400 10486.5800 20044.5300 31896.2900 18331.7800 23607.7000 38911.9200 19983.7400 45768.8500 188705.8300 56071.2900 20084.5100 49724.9000 23242.1100 58630.3000 35003.4200 71458.1600 57446.7800 31412.5500 18212.5500 13799.5200 24117.9300 35912.7300 24040.5100 36736.3300 36155.7500 45068.1900 60599.3000 71827.7000 97837.2200 18574.8700 10440.4300 16423.1000 12236.7600 43777.9600 49060.3800 47317.0000 15722.9200 48353.9200 31378.0500 43651.0800 12959.1900 49142.2600 28609.6200 14361.0500 22153.7800 27685.8400 47841.7900 32560.6500 30182.7900 16857.9700 Sphinganine 1-phosphate 13862.5900 14925.0200 17930.4900 13371.8000 14818.2800 16991.6100 7350.1100 13341.8300 11013.4800 7275.0900 13688.7800 6407.6000 15174.7500 20295.2800 22645.5200 10973.4500 12245.6700 9129.4600 23600.6200 18656.0300 11755.3700 14169.5200 11553.4800 16904.5200 6902.3700 12762.7500 26168.6600 11823.3400 19033.4100 4891.6400 8516.1700 7147.3700 18980.0100 14738.2400 13788.8600 16429.2000 29458.1700 11794.0800 11984.1500 12419.6400 23586.7800 10617.1300 13685.7200 21986.3500 24825.6600 35777.7600 33258.3200 9123.5500 10905.6600 12342.6800 11519.0800 16423.6000 34339.1700 8485.2300 17124.5500 15116.7700 20373.2500 11180.0200 11610.2800 9211.4500 5017.5300 24586.0600 Sphingosine 1-phosphate 4049.6600 4442.2000 10288.3500 19108.0500 2659.6000 16657.5800 3932.3300 11234.5200 27827.2700 3481.2500 7035.6300 32378.2700 3427.9500 5218.3500 2471.9100 3601.4200 3401.6200 35475.6400 2716.1300 4742.9200 2713.9700 3180.7400 2486.4000 11717.2600 2090.9900 9066.2700 8651.0400 3064.1100 3368.5200 14398.4900 2569.3300 5090.3500 16770.9900 21614.2500 7886.9500 6053.8500 3986.9200 3866.1400 15098.9800 7300.4100 15776.0500 3999.2000 4439.8000 Succinate 148466.5000 274141.9700 193080.0800 364210.4700 279648.5900 182187.8000 178815.4400 371698.9100 265392.7200 81155.5300 455368.3400 180657.5000 165615.2800 167311.2700 189341.0200 177928.6900 244273.6100 230632.8300 238129.7300 183459.5500 196637.3100 459357.1600 172611.5500 168131.9500 152438.3600 244356.3000 167941.0000 215654.1100 171795.4500 230138.8800 300960.2200 220875.2700 249377.0200 141865.9700 215659.5000 205275.4200 177597.4500 1066928.8800 64816.2400 201676.1100 152037.2300 204315.6400 237602.1400 146951.1400 314047.7800 237080.6400 142765.4700 143964.1400 206398.9500 177486.9200 277228.0900 229242.5200 111774.5600 250213.1200 280006.6900 227636.7300 146685.0000 182415.8900 171491.8600 171718.4500 232111.3900 306940.3400 Tetrahydrofolate 2346.6000 5549.0100 2046.6200 2102.0300 1939.1800 1804.6900 1965.5800 Thiocysteine 7288.0500 3839.7300 Thymidine 68958.9600 20956.0000 21517.9200 73580.3400 33677.0300 26780.7800 62615.0000 76381.8700 117553.4600 17109.7200 76921.1300 27608.4700 21474.7300 27178.9100 21876.3200 39663.4600 19760.5600 37072.5500 26305.5600 29830.4000 34678.8400 30682.9400 26255.4600 29976.0800 39704.4400 37305.2900 22025.5600 81174.3400 20036.2200 18372.8000 80155.2000 41718.7500 26980.0100 52045.6000 62685.4900 61352.2100 20860.1700 35576.5200 101625.1600 33392.7900 50100.9500 56152.8900 52378.5000 98286.5400 37934.2000 30993.0400 43930.8500 18432.6400 23566.6300 26606.5500 57603.9100 15701.1400 22869.8200 46715.1100 62218.9000 65640.3100 45014.1700 41096.8600 42996.9900 49170.4800 UDP 699998.6900 743982.8100 672389.0000 780923.6900 828551.0000 586399.5600 627032.2500 686514.5000 944851.6900 336960.3800 810374.8100 721455.5600 581808.9400 720153.5000 584221.9400 586643.5000 481875.4700 840663.5600 724182.9400 674562.9400 697739.5600 610879.0000 720987.5600 406118.5900 656838.5600 820069.5000 875845.8100 742005.2500 777945.5000 879405.2500 761506.5600 488055.5000 583755.6900 462663.5900 506140.7200 549259.3100 644948.5600 680085.8100 626308.6200 757790.5000 694279.4400 570083.0600 633277.4400 709068.3100 763281.5600 842459.9400 423130.4100 655391.2500 635301.5600 606763.1900 873898.5000 668567.8100 538114.0000 767380.5000 807426.5000 891116.9400 808637.6900 492659.7500 831921.6900 633189.7500 728381.8100 790400.3100 UDP-glucose 27671.5000 13095.8500 9569.5400 29284.1200 2078.8300 16053.9400 1981.7500 28909.0600 1542.2700 15309.9100 15642.9500 19392.7300 3024.6800 11868.8700 1266.9500 12596.6800 UDP-N-acetyl-D-glucosamine 59532.5600 Uracil 45689.9600 43047.7300 22005.6100 33291.1500 41803.2100 38603.6200 42219.8300 61630.0700 18192.7500 19871.3600 31336.5200 22942.4700 14735.0900 60071.9100 22046.9700 23719.2600 25637.2100 48342.3800 29880.8000 17602.7700 19229.9200 45895.5000 41514.4600 38253.8800 23415.8700 36438.1100 34059.5300 45385.1600 36581.0700 32364.2500 21312.2600 18302.9600 30573.6900 30904.3100 32597.5800 39037.4200 44186.4400 12700.6600 25452.2300 27036.5600 30957.7200 55294.4300 26217.8300 21819.8100 27147.8300 32500.8200 52300.4200 27542.0100 23505.4500 48852.5800 31328.7900 29053.4000 28348.8000 30082.9400 30300.6200 29257.8400 21589.2900 23733.5900 32506.6700 31672.6300 24326.1200 25201.7400 Urate 2825476.0000 2592585.0000 2829439.7500 1177336.5000 3782017.7500 6282418.5000 4181878.7500 2179875.0000 3233209.2500 18626862.0000 3293888.0000 4355290.5000 6001670.5000 3157553.2500 3644323.2500 4095827.0000 3635757.2500 1684144.8800 1328775.1200 13020700.0000 5112530.5000 3632576.0000 6828586.0000 4554373.0000 4251935.5000 4649085.5000 2520705.0000 1477994.5000 12222620.0000 1265477.8800 5478405.0000 5223304.5000 3868300.7500 2921911.2500 3107890.7500 2339256.2500 4164689.0000 2040222.3800 5425667.5000 1391844.0000 9138020.0000 3631749.2500 4496303.5000 8063204.5000 3293798.7500 1877328.5000 2529014.2500 3799385.2500 3806923.2500 3962476.7500 1557827.3800 2772804.0000 2854035.7500 2466743.7500 1291243.1200 5391930.5000 5256103.5000 5637173.5000 4253614.5000 12947220.0000 2880062.0000 2632793.2500 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 10-Formyltetrahydrofolate 0.702 472.166 1-3-Bisphosphoglycerate 0.741 264.953 2',3'-Cyclic CMP 0.705 304.039 2/3-Phospho-D-glycerate 0.586 184.986 2-Aminomuconate 0.688 156.028 2-Hydroxyglutarate 0.620 147.030 2-Oxoglutarate 0.607 145.014 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione 0.681 159.030 3-Methyldioxyindole 1.854 162.056 3-Phospho-D-glyceroyl phosphate 0.741 264.953 3-Sulfino-L-alanine 0.631 152.002 3-Sulfocatechol 0.702 188.986 5-Hydroxyindoleacetate 1.993 190.051 5-Hydroxyisourate 0.624 183.016 5-L-Glutamyl-taurine 0.644 253.049 6-Hydroxykynurenic acid 0.624 204.033 6-Phospho-D-gluconate 0.692 275.013 Adenine 0.705 134.047 Argininosuccinate 0.627 289.116 Ascorbate 0.657 175.025 ATP 0.750 505.980 Carnosine 0.704 225.098 Citrate 0.608 191.020 CTP 0.755 481.983 Cys-Gly 0.645 177.033 D-4--Phosphopantothenate 1.941 298.073 dAMP 0.702 330.057 D-Arabitol/Xylitol/Ribitol 0.690 151.061 dCMP 0.703 306.055 Dehydroascorbate 0.606 173.009 D-Fructose 1-6-bisphosphate 0.677 338.993 D-Glucose 0.682 179.056 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 0.654 168.990 D-Hexose-phosphate 0.618 259.023 D-Rhamnose 0.700 163.061 FA(10:0) 2.272 171.139 FA(12:0) 2.466 199.170 FA(14:0) 2.732 227.202 FA(14:1) 2.513 225.186 FA(16:0) 3.134 255.233 FA(16:1) 2.785 253.217 FA(18:0) 3.850 283.265 FA(18:1) 3.179 281.249 FA(18:2) 2.862 279.233 FA(18:3) 2.620 277.218 FA(20:3) 2.916 305.249 FA(20:4) 2.730 303.233 FA(20:5) 2.572 301.218 FA(22:5) 2.757 329.249 FA(22:6) 2.630 327.233 FA(4:0) 0.715 87.045 FA(5:0) 0.707 101.061 FA(6:0) 1.826 115.076 FA(7:0) 1.890 129.092 FA(8:0) 1.953 143.108 FA(9:0) 2.180 157.123 Fumarate 0.627 115.004 Glycerol 3-phosphate 0.633 171.006 glycine 0.690 74.025 Glycolate 0.729 75.009 Homocarnosine 2.114 239.115 Hydroxyindole-acetylglycine 1.798 247.072 Indole 1.773 116.051 Indole-3-acetate 1.779 174.058 Indolepyruvate 1.774 202.051 Indoxyl 1.796 132.045 Lactate 0.669 89.024 L-aspartate 0.634 132.030 L-Cysteate 0.728 167.997 L-cysteine 0.639 120.013 L-cystine 0.659 239.016 L-histidine 0.693 154.062 L-serine 0.676 104.035 L-threonine 0.682 118.051 Malate 0.606 133.014 Maltose/Sucrose 0.691 341.109 Mannitol/Sorbitol/Glucitol/Iditol 0.691 181.072 N-Acetylneuraminate 0.633 308.099 NAD+ 0.709 662.098 NADH 0.657 664.120 N-formyl kynurenine 0.705 235.070 N-Glycoloyl-neuraminate 1.910 324.094 N-Methylethanolamine phosphate 0.689 154.026 N-Succinyl-L-glutamate 5-semialdehyde 0.660 230.065 Oxaloacetate 0.613 130.999 Pantetheine 4--phosphate 2.298 357.083 Pantothenate 0.701 218.103 Phosphate 0.635 96.970 Phosphocreatine 0.609 210.029 Phosphoethanolamine 0.659 140.011 Pyridoxamine 5'-phosphate 1.790 247.045 Pyruvate 0.678 87.009 Quinolinic acid 0.682 166.014 Ribose/Ribulose/Arabinose/Xylose/Xylulose 0.679 149.045 (S)(+)-Allantoin 0.652 157.038 S-Glutathionyl-L-cysteine 0.626 425.081 Sphinganine 1-phosphate 3.850 380.256 Sphingosine 1-phosphate 3.847 378.242 Succinate 0.633 117.020 Tetrahydrofolate 1.814 444.160 Thiocysteine 0.645 151.984 Thymidine 0.691 241.082 UDP 0.775 403.000 UDP-glucose 0.743 565.053 UDP-N-acetyl-D-glucosamine 0.692 606.074 Uracil 0.662 111.020 Urate 0.678 167.021 METABOLITES_END #END