#METABOLOMICS WORKBENCH stephensondj_20230908_115906 DATATRACK_ID:4299 STUDY_ID:ST002857 ANALYSIS_ID:AN004683 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 Oxylipin Method CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um) CH:COLUMN_TEMPERATURE 60 CH:FLOW_GRADIENT 0min - 0.35ml/min - 0%B, 0.5min - 0.35ml/min - 25%B, 1min - 0.35ml/min - 25%B, CH:FLOW_GRADIENT 2.5min - 0.35ml/min 40%B, 2.6min -0.35ml/min 55%B, 4.5min - 0.35ml/min - 70%B, CH:FLOW_GRADIENT 4.6min - 0.35ml/min - 100%B, 6min - 0.35ml/min - 100%B, 6.1min - 0.35ml/min - CH:FLOW_GRADIENT 0%B, 7min - 0.35ml/min 0%B CH:FLOW_RATE .35ml/min CH:SOLVENT_A 20:80:0.02 ACN:Water:Formic Acid CH:SOLVENT_B 20:80:0.02 ACN:IPA:Formic Acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap 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 12(13)-DiHOME 31788.9000 32932.2900 31721.1300 29210.3300 31527.6400 50457.8800 38747.1300 35676.8400 30211.7500 56906.5300 33742.5700 35142.6500 40643.9800 32613.9800 32493.9400 30550.4100 39099.7000 29079.4900 39289.5300 35481.5800 38334.9200 31661.7700 34492.1800 52211.5200 29718.3900 35377.7700 35066.4100 31005.4600 38311.7800 36344.0600 39119.3500 46904.3900 29233.7800 33969.6100 31884.8200 32535.1900 33029.9000 34489.6400 46430.3900 37344.0200 37348.7100 33065.0000 43671.8700 34547.7300 35989.0700 38584.8400 38871.4100 29890.3300 28049.9100 29530.2000 31374.4800 29712.8500 33748.1800 31923.7300 34986.4300 33676.0600 43301.9200 46073.8700 42846.8800 31848.5700 30067.0000 35570.7400 12(S)-HETE 15038.7400 88682.1000 1416.8600 3877.1400 7177.8100 1145.9900 990.7300 1015.1200 1810.0400 101670.3800 1141.9300 4111.3800 8492.7100 13-14-dihydro-15-keto Prostaglandin D2 784.0100 1177.9100 2399.5500 1038.6900 2617.2400 1199.4500 1455.5600 3087.6800 2531.8000 1769.2900 1202.0600 1636.5100 1504.1700 873.7500 5710.7600 795.6500 1704.0500 2262.8800 1461.7000 1922.8600 988.1000 1199.2200 2512.4900 997.2100 2723.9200 1586.9100 1015.4700 1472.5800 866.3400 957.1000 1006.9300 1506.4400 1247.6900 3749.1100 1153.5500 1384.3400 1807.0900 931.6500 1161.1900 2054.2300 1718.3400 2637.8900 1152.4600 1986.1100 2736.7800 1873.1800 3075.7100 1174.7300 1263.2200 1014.1100 1279.3800 1906.4500 1427.9000 2098.9900 1113.5000 1117.6500 13-OxoODE 10947.5500 6467.1800 8568.6300 5052.2200 6450.7100 8296.3200 3916.9900 6494.5000 7414.5100 11469.2700 5973.5200 11925.1600 9946.4700 7746.7200 11790.5800 5210.9000 7991.0400 7638.1800 9268.6700 3753.6300 4243.0600 6960.4700 7508.5100 6209.3500 4829.1700 8591.9700 2849.5100 7228.7200 8815.1800 6037.9800 8351.3700 13596.7200 4543.4400 3474.9500 4859.9600 3506.9400 10684.2400 7262.3000 7740.1900 8139.9800 7722.2000 5224.7900 8938.2600 6102.8900 10690.8600 8005.7000 11224.4300 5335.1100 6081.5900 6258.0300 4799.8600 5999.0800 7557.5900 3724.4100 3815.1900 8175.8100 8438.3500 6931.6000 9557.1000 5238.9400 9333.6400 17173.0900 13(S)-HODE 29635.7400 8896.5800 16665.3500 16072.0600 12509.9300 18192.8100 13605.8600 14267.4900 13084.3600 15959.4300 15490.1300 15178.4100 20376.6000 17607.6900 16905.3300 13617.7500 23255.4900 14067.1600 16354.5000 14434.2300 12980.3800 16163.0400 19727.4000 22020.5800 11447.1600 15333.7700 17288.0900 15619.8100 22332.7900 14129.4300 18592.0900 25380.0700 16266.5400 20394.0600 12155.6000 15638.2600 19711.8100 17024.8800 20094.6100 14237.6900 17956.3900 14388.7800 22890.1600 15956.4900 14212.4400 15842.4500 28064.3400 15129.5200 12178.9200 14216.3700 13463.1300 15152.4400 16374.3100 12958.7800 13196.9000 13641.0500 15421.4800 17321.5800 23901.3700 16254.8000 16165.2100 35387.5800 15(S)-HEPE 3086.8500 2467.3900 3605.1100 1702.0700 2515.7200 2770.1400 2034.5300 4365.8900 3832.1800 3615.1600 1924.6600 2012.9100 1489.4300 1460.0700 3797.6800 1892.7500 4527.1200 1527.4600 2345.6300 2027.4300 1853.9800 4481.9500 2341.5900 5260.3600 4883.7600 1365.1200 2923.1500 1429.1000 5348.7900 1864.7900 3581.2600 5446.4300 2888.0400 3579.9700 1431.1500 2010.7100 5210.9400 3420.9000 4375.1300 1524.6800 3556.6000 2909.0800 2020.1000 4466.9700 2656.3200 2620.6300 4148.3600 2473.6600 1704.5800 1482.5800 1580.4800 2482.4600 3547.3500 1544.4800 1727.1000 3283.3900 4602.1200 5295.5100 2430.8400 1498.4700 5103.0700 2091.4400 15(S)-HETE 827.2800 4439.1500 2262.8400 2546.8100 1197.3100 1150.0100 17(S)-HDHA 1339.7500 5(S)-HETE 988.2600 1411.6500 846.3400 699.8600 983.7800 1023.3500 711.2300 1120.3100 951.4400 916.0600 955.6600 1098.9800 1055.9600 1171.2900 803.1800 758.0300 633.9900 1028.2600 653.0800 1106.3900 727.5200 9(10)-DiHOME 46213.4600 38859.3600 42614.0900 28294.8700 29814.2100 59474.0200 38984.7300 35642.6900 25359.8400 52961.3900 31770.8400 43286.6600 42345.8500 21394.8900 20841.1700 16157.8600 54191.7800 22203.2800 59050.8000 28331.7400 50149.3400 49382.9200 42421.8500 51026.0000 18073.6500 23357.5300 29255.1700 25085.3400 20195.9200 41384.9400 49531.0300 28896.5500 34758.5500 26554.0300 22144.0100 35512.9100 19507.4300 38084.8400 30853.5900 34334.6200 22534.3800 23634.7900 43053.8800 30679.0900 13526.1700 21930.0800 55780.5700 18455.4600 19734.3700 25781.9600 14216.7200 10614.0900 35457.0000 17720.6400 35236.7900 15365.8300 53450.0000 39035.4100 27700.4200 32307.8800 24207.6000 41878.5300 9-OxoODE 7799.8500 4062.6000 6771.7900 3463.2800 3535.8800 2813.4300 3639.3900 6646.8500 6665.6300 9209.3200 5991.6700 11000.1200 8743.5000 7144.8800 14375.8800 3222.6500 7998.5800 4129.8000 6963.2000 8272.8900 5897.7300 8171.9100 4301.3600 10653.3400 4020.6600 5244.3200 3966.1800 4778.0600 5107.2600 4913.5000 8818.0500 18248.7300 6064.5100 7598.7800 4826.5000 7430.5800 5490.7100 8191.3900 7976.6700 6328.5900 8570.5200 7185.0400 8945.6500 5827.1000 10341.8700 9763.7500 8277.1700 6893.9500 2413.1900 3605.7300 4539.8400 4221.7300 5585.0000 4857.6100 5520.5100 4134.3400 8316.7400 6077.3700 13556.4600 7337.2600 9946.7800 24518.3800 9(S)-HODE 14827.4200 8618.4700 15440.9900 7685.5900 10963.0500 15138.0700 11202.8800 14811.9800 11700.4700 15636.6600 11808.5200 12032.0200 21525.4200 15946.5800 12343.1000 10861.8500 13953.2900 9749.5400 15498.8100 11645.0100 14641.6700 13462.1600 12678.8800 17071.2500 9277.6200 13995.1900 15181.8500 14225.9200 13428.1600 7960.6900 16022.4100 22789.3000 7669.6000 15338.2000 10571.2900 13106.6800 12461.8500 8597.6300 12334.0200 11207.9400 10078.8400 11867.4600 10913.8700 13958.7800 12643.3000 11408.3400 15410.1700 12132.2300 9395.1300 14918.3900 11473.2100 9636.9100 17433.0800 11351.0300 9938.7200 11234.9700 13316.7800 11401.1100 15972.1900 8254.4200 15562.6100 22819.9900 a-Linolenic Acid 1479.8200 4041.2300 1071.6800 1007.1700 1017.3000 4975.7100 1060.1100 19527.0800 1029.5500 1631.8000 2068.1300 15111.4100 1217.5400 4232.4100 4373.3500 966.3600 1620.7700 906.6500 11332.4800 6682.6600 4151.6200 764.6100 774.6300 883.7300 1219.5600 977.9200 6214.9600 4276.1300 Arachidic Acid 6761.1200 9017.6200 11526.9600 8077.3400 9724.7700 9298.7900 7375.1900 7273.7200 4102.6900 6118.1700 5985.6600 9767.9900 4530.6600 7121.8900 61847.7500 8135.7500 6766.5300 6264.7500 11020.3000 6542.4000 7449.1200 7548.8500 9232.0000 9226.7100 7817.5600 7239.2000 15272.0300 6760.5100 8899.3400 9343.8200 7648.2200 8992.8500 10483.5700 13591.1100 8834.6600 8150.8200 10801.0900 10443.5000 8073.0400 5692.5600 11609.7500 8238.2800 8873.4200 9591.1700 7982.7200 16483.3900 12958.6300 8429.2700 8424.6000 7046.5800 7485.2600 7517.2800 2467.6600 5786.6500 6828.6500 11808.7000 9190.3000 7228.1800 8645.0400 9998.5800 4491.2600 5314.8800 Arachidonic Acid 81431.6200 35610.3200 131349.8600 72879.4600 168855.6900 237965.0200 147371.4400 52844.4100 84407.2600 304429.5300 83411.5900 69585.5300 366674.5900 47546.2500 82546.4300 73685.3100 1269938.3800 54497.6100 55866.0900 181829.4500 111061.1300 155038.4200 178298.8100 663040.5600 168633.6700 122079.0000 114140.0500 67966.3800 326082.5900 26007.4800 157374.1600 287355.6200 84815.7900 203694.8800 64072.3900 282420.6200 108550.9800 75783.3400 187871.8900 46399.5400 211763.0000 104392.8800 382414.3800 310550.8800 147532.9200 50872.7300 63789.1600 32415.7700 92864.6600 56448.9500 60494.0700 117161.1000 84542.7900 55027.1400 19107.8300 110449.2000 111702.1200 154109.8400 108897.4500 324467.6600 46469.2800 277873.3400 Chenodeoxycholic acid 8717.8600 29477.1400 4127.6700 3080.2800 78045.6300 13325.7800 14394.7500 25485.2300 51662.5000 84342.4900 11638.6000 3423.5300 33368.0500 2601.0800 16307.9500 50523.1400 14233.5000 3449.9200 2436.0700 26260.5300 9251.2400 9873.6900 7668.7900 10258.7100 11491.6500 3056.7700 38519.0000 12093.5200 30009.7700 3844.0300 10012.7900 2034.9500 13373.2700 3288.1000 18486.0000 49856.9900 185251.3300 63440.9600 8905.7400 3757.0600 7815.3900 18621.1900 4626.4300 5114.1800 2208.5000 6448.0000 25039.6000 18445.3100 58747.6700 16528.8700 16013.5600 6471.0700 19094.6700 Cholic acid 38631.2900 2005.8100 39928.6900 15141.6400 6035.8600 2193.9800 67147.3700 15009.9900 21716.0600 19421.3400 80447.4300 139218.6900 1935.2300 4551.2800 35485.0400 19345.3100 14290.7400 1764.6200 19362.2600 12758.4400 4433.6900 18131.1500 15183.5600 18287.9000 17782.3900 23222.0800 14188.2200 2026.1700 32169.8500 8119.0500 52306.4800 17227.9600 45162.5000 8403.8600 10339.6200 1789.3600 12558.6600 43750.0100 366001.1200 115577.1500 10108.9300 3843.9300 1432.9300 4362.1000 33401.7000 2292.8500 12990.8000 21450.2600 4992.6400 8878.5600 3066.0800 4867.2900 69416.8800 45654.4100 16603.4100 15133.2400 3220.5500 10083.9800 Decanoic Acid 6654.0700 6202.8300 11713.3500 5114.5400 4647.4000 8230.4000 6883.7500 6063.1800 5641.4500 15653.8900 5015.3400 7786.0600 11842.5400 5438.8400 6883.8700 7392.8100 21698.7300 7559.3600 7826.8600 12079.3100 7386.8800 5130.0200 8579.0200 19526.8800 9011.2500 10473.0400 6952.0800 8799.6400 13070.8400 5862.6400 6262.1900 11173.3600 10022.8500 9401.7500 9313.4200 8868.0600 9890.4900 8602.5700 10474.5000 5658.2500 10084.6700 7980.9800 9462.9000 12930.4700 7618.1700 5878.8200 9923.7900 6977.1000 10966.0900 9047.3400 6671.2000 10011.7500 12062.2000 6847.4500 5682.4400 7235.5000 8879.7500 8818.0100 7094.0100 13482.0200 6580.4200 8894.7700 Deoxycholic acid 64006.2200 56607.2900 141483.2500 75678.3400 51703.5900 108419.7100 357140.2800 69544.3400 49080.6600 180675.1200 114522.8400 96435.8200 167729.2800 99130.8700 76063.2700 101601.5900 49601.1700 146173.8400 62665.5600 436418.0000 60563.2200 95719.3800 75796.4400 150812.3100 61344.9700 78907.4800 109639.6000 76720.3700 158670.1700 46804.1100 99213.1900 99546.1200 63859.2500 92784.6500 44884.5200 85456.6200 131222.4500 43522.3400 82219.1800 46950.4500 212727.6700 98623.7200 371406.4100 154476.5300 75868.0100 47745.9000 65506.1400 48131.3800 78839.6300 50341.7700 69701.9800 62099.0400 58544.7800 51954.9700 71760.4900 59074.3300 94862.3100 83676.2100 133707.6400 263668.1200 49695.5600 84019.6600 Dihomo-y-Linolenic Acid 10797.2500 2387.0700 1931.9500 1674.3100 Docosahexaenoic Acid 93882.4000 81000.9700 193354.2700 135571.2700 200846.8000 358272.8400 272604.0300 77554.4100 161277.9800 650730.1900 145414.4800 115355.2800 277474.7800 160868.4800 112172.7900 151096.2500 822012.8100 125455.0600 82896.4100 479964.5900 185220.7500 185353.4400 277912.6200 327689.1200 221695.6200 148489.5500 276238.2200 124688.8700 508203.7800 53287.3300 260637.3800 322169.4100 101270.9800 351326.8800 138962.2300 218887.8000 454828.3400 52367.1100 214958.4200 53820.7900 449904.9100 240164.4200 395273.7800 355441.6600 243642.4400 69542.3800 167153.7300 76648.2200 130385.3400 139091.4400 145440.7700 200069.5000 229347.1700 112564.9100 50725.0300 293668.1900 190109.5600 344386.5900 242684.6200 672704.6900 105833.4100 192971.6200 Docosapentaenoic Acid 2224.7600 8004.4800 1615.6600 4404.5600 1321.5000 1093.0000 6954.0000 1859.6000 12570.0000 2814.4700 1333.2100 5521.0200 6665.2900 2131.8200 5324.2600 1892.3200 2357.3000 2091.1000 2049.8300 1622.8900 3798.8600 3645.3200 4479.7200 8653.6500 6321.8000 2738.6000 1560.8400 4133.0500 1976.8100 2557.0400 1945.3200 1655.1100 4811.8800 1305.9000 Eicosapentaenoic Acid 8251.0600 3951.1500 7760.7100 5162.5800 6086.1400 7654.4900 4892.1000 4975.4500 4548.6200 5635.8600 15647.8100 5198.5900 4211.3000 4093.5500 6914.3600 2346.7100 41646.0400 3149.9400 1552.8700 4733.7500 7266.5300 9712.3000 5026.0200 5420.9800 3531.7000 3638.4700 4268.6700 4617.8400 6032.6500 5893.7300 4334.2100 4325.9900 4763.0400 3918.2400 3773.4200 5924.0900 10333.4000 4999.6500 4445.8700 2842.9800 3875.2500 22820.1500 8755.3800 11823.2600 5568.0800 5070.2400 5268.5000 6339.5200 4671.9900 4024.8400 2696.7500 3699.4000 3502.7900 3761.4700 1502.7200 5309.1500 3750.2400 5143.6400 5662.7400 3510.2400 5334.8300 5457.2000 Glycochenodeoxycholic acid 7269.2800 16792.1700 9853.6300 23317.3100 22036.9600 132199.1900 30080.4200 39201.6900 132120.9200 25693.3300 18023.7000 83561.0900 27624.4400 14384.3600 36802.3000 81621.8300 13990.7900 6085.1000 79633.8400 42269.6900 18323.2300 7676.6900 155728.9200 21623.2300 72329.1200 9259.3600 9524.6500 66846.6100 62385.9100 45076.3600 40033.5700 30001.1500 24414.2400 25621.7600 19873.8900 1641.9000 19993.2200 8907.5500 91884.2100 45470.1700 662083.4400 143137.8300 27136.3200 21500.4300 16700.4900 7838.4900 53584.1200 10500.9100 4804.3300 16472.5900 16184.4500 8889.3500 14121.8700 31034.5200 58262.4800 96755.3400 136690.9200 11292.2600 117387.5000 Glycocholic acid 11655.1700 10530.9800 8078.6900 7574.6300 6006.4300 5050.7000 112549.1800 6511.4000 24502.9900 24089.1800 19206.5700 5691.3800 40450.3800 8672.8500 9735.6600 12205.3400 24502.9100 9016.9800 5110.0200 9583.8300 16627.0600 6784.5200 798.5100 26908.5500 8550.6300 24940.7800 12023.2200 7658.9800 13578.8500 1804.8100 24800.4400 12434.7000 12689.8300 23668.1500 15058.8900 7766.9300 3306.0500 2365.6600 3315.5300 3679.8200 17569.6500 21947.9900 188507.9200 80014.0200 5463.9700 7395.1700 9085.7100 9236.8300 25531.7400 16507.6300 9759.1700 7288.3500 5934.2300 5224.4000 1003.9400 3347.8000 23577.3100 27327.6200 82939.9700 37633.5100 5100.4200 16099.5500 Glycodeoxycholic acid 1340.8600 2857.0900 10163.3900 7591.4500 7123.8900 16083.2100 88380.5900 9316.7600 5972.8000 67049.1600 8397.2400 10440.3100 34048.4100 17102.1700 12325.0800 8620.9300 13799.4100 6361.5600 3087.9700 86585.0600 5408.5200 10805.3000 4715.5000 58561.1000 4609.1800 15283.1500 7115.3300 3807.4700 61328.2700 977.0500 5549.2800 18657.0100 1935.1900 6716.6600 4661.8800 20176.9700 12194.2700 8456.2900 4596.0000 66615.4900 12007.0200 231904.0000 37280.3200 11301.3300 6497.4400 8664.2200 1356.5800 5503.4000 4073.1200 1518.1600 5596.8300 12674.6900 1064.7700 5086.8600 8968.4200 9175.6300 52369.0400 96000.1500 3987.6700 54713.7800 Glycolithocholic acid 989.9300 750.7500 8135.3500 Glycoursodeoxycholic acid 900.0400 744.3300 1175.6800 3528.2100 10811.2100 19223.9200 5024.5800 8444.4000 20765.4600 12266.9200 2185.1000 10780.1200 5952.0300 7002.9500 1899.8100 1181.5000 24474.7400 862.3600 4363.8600 1982.6100 7473.2500 3526.6100 6893.2100 7139.7400 1024.3200 2949.9300 901.3300 2282.8100 6908.6100 1060.3200 86828.4600 29738.0200 2943.5700 5220.3500 5844.4000 784.4100 9498.2400 2990.1900 979.4800 3546.2600 4449.9000 1146.2100 5220.6800 11784.9100 6369.4400 43641.0700 Heptadecanoic Acid 2863.3700 6774.0200 2150.0700 3136.1800 1920.1200 1330.2200 2949.7800 12681.5700 5156.9800 2607.2600 26444.5500 2832.8000 2224.5200 2956.9600 2777.2300 3359.8100 37155.8900 2055.3700 3553.8600 5222.3200 10558.1100 2327.5000 2680.0600 2587.7200 3236.0800 3467.3700 20931.3000 10768.0600 24176.5200 5590.1500 2611.3900 2146.4300 2766.7500 2757.5500 2843.3400 1460.0400 13024.9700 4171.1200 3500.5200 2770.9500 2883.3800 Lauric Acid 28913.9700 24614.5400 12940.7000 34022.9100 27073.9600 36306.6700 25860.7000 13086.5100 36201.8600 35059.0700 15239.5600 22997.8000 15363.6600 36991.1900 16238.0400 20808.0200 25109.1200 21852.2000 14322.4100 18614.9800 32621.4000 32347.1500 36638.7300 39193.4600 21899.7200 28492.4900 27104.3200 19998.3000 29158.0500 28486.4400 36772.9700 43663.3200 10159.0100 14926.5500 11190.8300 21972.2600 12258.5100 36221.4000 28179.9600 10631.7900 34728.8600 42869.5000 37417.5700 18945.5100 22986.3000 21202.1300 34851.6200 14902.2600 17444.9000 11759.4100 28609.2300 29443.7600 10573.7200 18433.2700 25800.8900 19537.6500 23732.6300 25425.3000 27126.9200 33146.8400 17488.6600 43197.6300 Leukotriene B4 1582.6800 1670.5300 13446.8900 2109.5600 2118.7300 4395.2700 1617.5300 2153.8800 1164.1400 4744.7700 1240.5300 4594.7400 2466.6200 2431.1300 9230.4000 1558.5900 3157.6900 1991.5500 9853.1600 5829.1900 3346.7300 4886.9000 2582.8000 4512.4200 1302.4200 8565.8300 3941.3700 4417.1100 7483.8900 3278.5900 2459.4200 4030.5900 4327.8300 1037.8600 3928.0100 4337.0500 5544.7600 5248.8800 1499.1400 4553.0200 2032.4100 4671.5500 1560.9900 2910.2800 7159.1200 9686.3600 1600.4300 4988.6600 3395.6900 3295.5100 1571.5700 7833.6000 1392.9900 1761.0700 5419.6200 6234.7200 1397.0600 3270.3800 3375.2600 8294.5000 13193.7100 Linoleic Acid 20234.6300 7391.2100 21910.6700 10084.9200 9302.2500 15250.8700 8361.1700 6134.9300 9750.4400 9854.1700 18598.8700 4841.1900 90065.6200 8622.7900 6031.7100 3279.3200 301251.9100 3879.8800 5989.1900 3742.2000 5897.9800 41747.9900 47009.8200 179062.5500 50930.0600 7980.9800 35403.8300 10691.9700 10459.2900 5589.8600 8879.3500 46574.3300 7194.1700 23862.4200 1261.3600 28954.6300 17875.1700 5031.6300 9715.2600 3036.6600 14881.4000 12424.4800 92728.9100 158279.1400 62257.3800 4871.0300 22375.2600 14091.2300 16648.3300 6376.2000 2611.4700 7852.5600 12897.1200 6681.2500 5021.4700 6342.0700 5931.6400 10623.9800 16019.5200 17246.9300 7920.2900 85611.1600 Myristic Acid 85483.8700 87502.8800 111651.9600 76701.2300 109643.5600 118535.0500 78058.7700 83084.6800 80232.4100 89376.1200 79981.7300 96677.6200 115273.1200 83924.0500 91864.1200 91640.4100 114752.3500 80787.4100 97665.6200 85548.8400 99493.5400 102247.9600 99776.3100 127687.4100 87122.5400 90837.9700 101637.9100 86528.4100 89748.7800 96471.2100 101364.9000 119961.5000 82890.9100 105974.4900 102264.0200 115575.6200 103516.0600 102573.8800 53060.6700 80444.4100 94479.7500 96261.2700 98140.2700 90827.7600 96123.0600 94775.3700 115648.7900 66811.8400 83205.0300 80334.8800 80701.0400 97665.2300 85021.7100 81477.8100 98956.9400 115070.5400 87517.5700 95489.5900 80166.9800 75829.9800 105335.1900 127728.4100 Oleic Acid 21602.8900 16270.1900 94991.7900 28110.4600 21510.5000 95721.0100 46071.1600 14583.2100 39966.3000 95790.8500 51776.9200 47613.9800 378320.6600 24634.2200 23076.8700 24143.2700 536161.1900 23454.3900 44699.2500 19822.3000 34200.0700 382819.1200 57677.6400 450088.7500 42068.2900 38582.3800 63241.1800 34570.1400 43562.2000 34044.5800 38550.2600 172897.8800 27439.3500 41622.9100 7710.2300 67100.9100 47222.5900 34086.8900 51473.2100 44434.0200 173993.4400 41571.2200 412218.6600 145618.9400 607954.0600 39828.2100 77585.3200 13550.3300 19466.0700 29175.4900 10665.6800 27547.3200 38571.1500 31230.9600 51224.5900 31856.7900 18352.9500 66596.1600 49841.3600 49194.0700 28939.6600 83102.0700 Palmitelaidic Acid 46730.0500 124673.6800 167994.4400 216370.3100 226853.3900 205777.3900 68717.9800 53768.5600 91737.1500 103088.1200 93895.6500 288252.9100 379768.2500 59422.3000 140799.4400 109942.5200 235709.5800 75566.1600 300803.9100 81442.7200 123257.0200 118536.6300 138680.4700 343128.9100 62265.8300 105240.4800 579549.8100 250513.8600 197889.0200 65540.8800 76705.1300 340553.5000 79606.7900 200156.8800 17306.1900 712261.0600 318221.7500 251524.2000 97695.7600 85657.4200 192673.3600 95298.1300 103587.8400 152690.2000 90833.9100 423966.9100 420262.0000 50176.4100 65360.9100 70133.6100 44233.4500 113575.4900 101277.5100 36285.3800 217930.8300 240513.6700 53732.6700 126592.2300 199325.6400 105916.5900 69979.2800 326610.5000 Palmitic Acid 60313.3900 92748.6200 333357.2200 110154.1900 97194.4600 426743.6600 338461.6600 73693.6600 201779.1900 709860.7500 235525.8300 273640.6600 1106212.0000 148847.6100 112556.1600 118648.7500 146448.2300 117493.4700 151503.6400 90545.5900 204784.5000 2233815.0000 115181.0000 265904.2800 84470.4500 195990.9400 146479.2800 139773.2800 157541.1700 181368.8000 170817.3900 563508.9400 100204.3800 151218.9400 52646.0800 228957.3000 189002.1400 160170.6700 192125.4500 266312.0900 1184152.8800 267611.5300 591682.6900 92773.1200 2302406.7500 73604.0900 240078.8100 79047.0800 92294.8200 122948.6600 95946.2900 119300.7400 238409.8600 278802.7800 307212.1600 117222.9300 95927.3800 415082.9100 175259.7700 214774.4400 184738.0500 157728.5300 Pentadecanoic Acid 26187.8800 44003.4300 69563.6500 69384.8800 26598.5000 71547.7300 57654.5000 20276.2300 83940.6200 78887.4100 78444.4100 80798.3000 153697.4100 44290.1600 40941.0500 18598.2300 25483.3300 41499.4100 20298.0100 20401.9700 67709.1300 82018.4800 60843.7000 79241.5000 30915.4900 51334.9300 91310.6200 53580.0000 24329.1300 48035.3800 66938.4500 115028.0400 27194.7800 26479.3800 19186.4300 59980.3300 49067.4100 50256.4300 84369.6600 27266.8900 89334.7300 61798.1800 36638.4500 32007.7900 85120.1700 41572.7200 50929.6100 42978.4000 18592.4000 26418.9200 17858.6400 33650.3600 25449.5500 27337.1000 20632.7800 83895.9500 91339.7800 111344.0600 65536.2100 71349.7700 58216.5000 79776.5600 Prostaglandin A2/B2 14803.0200 2703.2400 2801.3100 2558.3100 9905.1300 3112.3900 3879.2400 5358.6600 Prostaglandin D2 1097.0800 2235.4900 1312.8100 1002.1700 873.9400 1025.2500 1913.6500 1127.2800 1951.9700 1476.2000 2308.4400 2189.4700 830.5300 4337.3800 1012.8100 856.7500 1129.4200 905.4300 892.1300 982.6100 748.6300 1270.0800 1756.8300 809.3800 1764.9900 1370.7400 1168.7900 1206.6000 2114.6500 1223.4800 1067.3700 973.6300 855.4100 939.9800 1310.4300 986.8200 1084.4000 590.0800 981.6500 955.6300 2351.2600 857.9000 1188.4600 1696.1700 Prostaglandin E2 1780.0200 1205.4600 798.1800 1054.9500 701.0700 2144.5200 687.6800 999.6100 880.7400 2308.4400 856.3100 1627.4900 1196.4800 1005.1900 2102.6500 1725.9900 944.6900 771.3000 1790.7600 755.0200 801.6500 2083.4400 2185.3800 746.1700 1087.8100 1556.2000 946.9400 1553.6100 3336.8500 1133.1800 897.0300 888.3200 2120.1800 1030.2600 871.3500 859.0100 2589.7100 745.6200 904.8800 681.2900 869.7100 1013.6400 778.4200 950.3400 836.3500 941.2100 1444.2400 Prostaglandin F2a/11b-Prostaglandin F2a/Prostaglandin E1/(±)5-iPF2a-VI 680.6600 1173.1600 2070.8600 1292.2200 935.4500 1130.0000 884.9700 1311.3300 1945.1600 1432.8900 3450.0900 1331.0500 1930.8800 1318.5400 1715.7600 1263.0000 2324.7300 927.7900 2476.3600 2285.5700 1059.3400 3056.2400 1162.6100 2372.6300 1091.1700 1083.6100 1135.0900 1353.6000 1281.9000 1149.7300 1610.1600 2059.4400 2972.4100 2029.5000 1181.3500 2172.3800 941.7200 911.8700 1891.6900 925.9100 880.3700 1557.5900 1102.3000 2531.7300 929.6700 1006.8900 1811.4800 1328.1400 991.2300 1194.8600 1164.9400 850.2500 787.2400 1196.6800 904.2000 1164.4800 Stearic Acid 79172.9300 92376.5000 99308.0900 93349.9600 81573.5800 121967.5600 81888.5900 110561.0600 71769.0500 168021.1200 85871.0900 70800.4500 230049.6200 90077.8100 129052.9100 76667.6900 76290.9600 69307.2500 136437.9800 99952.0300 93137.0000 277836.5900 80231.7100 96002.1600 82885.0600 72663.0400 133168.3900 79979.2900 77642.4400 97788.0400 103820.6000 114489.9500 107866.4000 114100.4800 321176.1600 70851.8000 136413.8300 68356.9600 53906.3600 69381.1800 173171.1200 70546.0600 104526.6200 101226.7300 270672.7800 261962.8300 132989.4500 94355.7000 78033.0600 86931.7500 68963.2300 69479.5800 49547.0900 92810.8400 81015.0500 95759.4100 81898.7600 114102.7500 120639.3000 72659.6400 83667.2500 110544.4400 Taurochenodeoxycholic acid 2785.7000 11795.9200 1776.1900 5355.2900 35060.2200 5867.2100 15688.1700 1365.2400 3535.0700 28548.7900 2461.8200 3645.0300 2857.2600 15594.2900 6696.9400 9257.1400 9966.1200 2653.9800 2762.3400 6546.0500 5936.7400 6641.8600 105045.1500 13171.3800 2026.2000 1090.3900 1923.7000 1091.3900 1119.8800 6280.9300 27604.0200 11831.6000 9136.2100 Taurocholic acid 2188.0400 2008.8000 1808.3700 791.3800 25942.7200 8812.9400 14376.2100 7533.3500 12519.8700 3635.6200 1940.3600 1014.1800 14121.8600 5035.1000 1975.3000 2939.3600 8359.0500 852.8900 2636.6600 2078.5000 5001.3300 6952.6800 2155.9200 7068.7700 1000.8900 12454.4500 5325.7900 3127.0200 10215.5100 6132.7000 2694.8900 934.1500 3255.8100 3931.7700 96748.7000 11841.4400 2247.7800 3057.0700 4520.2300 5802.3900 2479.3900 3824.8800 2725.5300 1302.1300 2780.9200 6900.0000 51056.6800 8829.5900 1125.7500 Taurodeoxycholic acid 2939.3600 4834.9800 26005.8900 9003.6700 4843.4300 7375.3600 4237.7900 61980.9700 3304.2200 18962.3800 11250.7100 4369.9500 Taurolithocholic acid Tauroursodeoxycholic acid 1506.9800 4650.6200 849.4900 Ursodeoxycholic acid 5801.3700 1405.7400 2011.8800 7006.3000 9620.9800 1604.2000 2186.0800 17417.0000 12151.5300 7546.0800 16155.0100 14135.1000 2096.2400 15401.9000 8879.4000 29394.8000 2905.8900 7367.7700 2338.8900 31157.9600 2422.7800 1610.6900 1349.6800 6622.1200 12325.1400 8206.8100 5556.3300 13711.9700 1935.1000 1395.5500 5730.8300 8550.6400 2326.9700 36246.3200 1753.6100 37370.3000 17309.7700 5859.4200 6884.7500 10821.7700 8756.4400 11902.4500 1449.6500 1601.0400 1937.1300 58511.4700 5077.3400 18206.5300 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 12(13)-DiHOME 12(S)-HETE 13-14-dihydro-15-keto Prostaglandin D2 13-OxoODE 13(S)-HODE 15(S)-HEPE 15(S)-HETE 17(S)-HDHA 5(S)-HETE 9(10)-DiHOME 9-OxoODE 9(S)-HODE a-Linolenic Acid Arachidic Acid Arachidonic Acid Chenodeoxycholic acid Cholic acid Decanoic Acid Deoxycholic acid Dihomo-y-Linolenic Acid Docosahexaenoic Acid Docosapentaenoic Acid Eicosapentaenoic Acid Glycochenodeoxycholic acid Glycocholic acid Glycodeoxycholic acid Glycolithocholic acid Glycoursodeoxycholic acid Heptadecanoic Acid Lauric Acid Leukotriene B4 Linoleic Acid Myristic Acid Oleic Acid Palmitelaidic Acid Palmitic Acid Pentadecanoic Acid Prostaglandin A2/B2 Prostaglandin D2 Prostaglandin E2 Prostaglandin F2a/11b-Prostaglandin F2a/Prostaglandin E1/(±)5-iPF2a-VI Stearic Acid Taurochenodeoxycholic acid Taurocholic acid Taurodeoxycholic acid Taurolithocholic acid Tauroursodeoxycholic acid Ursodeoxycholic acid METABOLITES_END #END