#METABOLOMICS WORKBENCH stephensondj_20230908_115906 DATATRACK_ID:4299 STUDY_ID:ST002857 ANALYSIS_ID:AN004682 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 Lipidomics Positive CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (30 x 2.1mm, 1.7um) CH:COLUMN_TEMPERATURE 50 CH:FLOW_GRADIENT 0 min - 0.3ml/min - 30%B, 3 min - 0.3ml/min - 100%B, 4.2min - 0.3ml/min -100%B, CH:FLOW_GRADIENT 4.3min - 0.4ml/min - 30%B, 4.9min - 0/4ml/min - 30%B, 5 min - 0.3ml/min 30%B CH:FLOW_RATE 0.3-.4ml/min CH:SOLVENT_A 75:25 H2O:ACN 5mM NH4OAc CH:SOLVENT_B 90:10 iPrOH:ACN 5mM NH4OAc 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 - Lipidsearch MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples DS1-123-005 DS1-123-032 DS1-123-035 DS1-123-046 DS1-123-057 DS1-123-070 DS1-123-072 DS1-123-094 DS1-123-100 DS1-123-103 DS1-123-125 DS1-123-134 DS1-123-139 DS1-123-146 DS1-123-027 DS1-123-031 DS1-123-058 DS1-123-063 DS1-123-073 DS1-123-093 DS1-123-111 DS1-123-124 DS1-123-136 DS1-123-148 DS1-123-011 DS1-123-018 DS1-123-037 DS1-123-043 DS1-123-080 DS1-123-083 DS1-123-105 DS1-123-127 DS1-123-007 DS1-123-021 DS1-123-028 DS1-123-042 DS1-123-050 DS1-123-071 DS1-123-087 DS1-123-102 DS1-123-106 DS1-123-116 DS1-123-117 DS1-123-123 DS1-123-131 DS1-123-133 DS1-123-145 DS1-123-001 DS1-123-003 DS1-123-014 DS1-123-015 DS1-123-025 DS1-123-039 DS1-123-051 DS1-123-076 DS1-123-081 DS1-123-085 DS1-123-099 DS1-123-109 DS1-123-114 DS1-123-130 DS1-123-142 Factors TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU1 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU12 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:FU6 TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:REND TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START TimeGroup:START AcCa(2:0) 476962.3400 377560.4100 469627.3800 545531.4400 284274.3800 402977.1600 261764.5000 951153.6900 330250.1600 726115.1900 315869.1200 358025.5000 532385.5000 273258.0900 669987.1900 545218.6900 336372.6600 328654.6600 538821.6900 649485.7500 423914.5900 294885.8800 382493.6600 318933.9100 368259.6600 289975.4700 390669.5900 301120.6200 474991.3800 369907.3400 445472.7500 305440.4100 440727.5900 433578.5000 356885.6200 527964.8100 327289.9700 332917.3400 246468.5500 295378.4100 371210.7500 276425.0000 336288.7200 297347.0000 299487.0900 350974.4700 1126576.8800 494432.7500 269952.1200 473516.3800 549914.5600 828354.9400 367997.2800 368537.8400 259628.6700 342087.3100 361164.0300 462803.0000 669708.1900 283174.1900 502154.8400 356047.2800 Cer(d16:0_16:0) 33321.9600 29366.9800 53916.3100 65053.0000 48144.8600 48800.8000 72223.4000 45313.0800 29154.1600 60570.6100 35458.3700 41442.8200 54105.2800 30338.8300 51116.2800 45750.5800 36454.1900 61566.9200 50718.3400 51038.9100 48041.4500 64265.7100 45921.6600 27801.3600 29908.0800 16851.4600 52345.2500 29444.1400 54913.7000 43838.5300 28359.1900 73142.4600 44227.1100 40422.7900 33147.4100 30836.4600 53069.1100 27238.1300 50001.8900 23617.6400 48413.0900 45012.4200 36926.1100 51291.4000 32644.7900 24008.6200 78685.8400 46776.5000 53891.9700 41391.6800 47950.6800 59972.6200 52579.8900 44845.2600 30988.2600 42553.2500 47268.2800 17183.5000 51535.7100 23992.2800 27168.9700 62249.7300 Cer(d16:0_18:0) 3211209.7500 2869870.0000 3269625.0000 3120231.2500 1769674.8800 2484289.7500 2924540.0000 2557859.2500 2028134.6200 2841858.7500 2560676.2500 2750199.2500 2068278.0000 2706310.0000 3184992.2500 2932846.7500 2357224.2500 2653978.2500 2779586.2500 3257357.7500 3221606.0000 2182741.0000 2436111.5000 1701461.8800 2597394.2500 1522029.1200 1952200.5000 2050405.3800 2940183.2500 2518372.7500 2283455.0000 2293326.2500 3758510.0000 2514469.5000 2811459.2500 3159624.2500 2395309.2500 2527469.2500 2082776.6200 2070195.8800 3315584.7500 1753700.0000 2633753.0000 1989773.0000 2155865.2500 2335650.0000 2467703.2500 3888393.0000 3325706.7500 2286734.7500 4167777.2500 1866349.0000 3195820.0000 2266867.7500 2004234.6200 1962689.0000 2010060.3800 3317110.2500 3061630.7500 2605195.5000 3077048.0000 3812979.7500 DAP(O-16:0_O-4:0) 90422.5600 126711.5900 86137.1500 190825.0500 83028.7900 173250.8800 100622.9800 130467.0200 102394.6600 160437.1700 117149.0000 123268.8800 128796.2300 84998.1200 152473.1700 208955.6400 64619.8300 143031.8000 173484.8800 97889.9700 126459.3400 146506.9500 134524.8300 147797.8300 122095.4600 224934.9400 205182.7300 133499.9400 199165.6700 195652.0800 101836.3100 135850.8300 99097.3000 173865.4700 96694.2500 97837.4500 175158.8800 155865.8900 62130.4300 142126.2000 227289.4200 112517.8700 102136.4600 211030.8800 109381.3800 127041.2200 176762.9400 149497.5800 137030.9800 102050.6000 93182.6500 164643.8900 113767.4100 125876.7800 128797.9700 102933.4300 134289.0600 137140.1100 149899.0300 140212.0800 113004.3500 131145.9200 DG(7:0_11:0) 4581.4300 15104.5300 1056.8600 3459.1000 4068.0900 1170.0100 14698.6600 15462.7400 1108.9800 4156.5300 2711.4900 11873.6400 4197.3800 14000.6800 DG(O-15:1_19:1) 12433016.0000 9679021.0000 9940137.0000 13228643.0000 11278779.0000 15221868.0000 12444684.0000 11276336.0000 11730389.0000 11564299.0000 12083344.0000 12161017.0000 11489175.0000 13264757.0000 11622453.0000 8594802.0000 8040984.0000 6802392.0000 12574237.0000 13404253.0000 10997869.0000 9280779.0000 10996642.0000 8595315.0000 13386141.0000 8991159.0000 8917769.0000 8882311.0000 12717888.0000 11556073.0000 14144396.0000 9482697.0000 18309154.0000 15616379.0000 11604241.0000 12705712.0000 13320459.0000 14359492.0000 7887177.5000 11552960.0000 12759272.0000 9179936.0000 11738504.0000 9700409.0000 11796296.0000 10891072.0000 12733488.0000 11099998.0000 11503245.0000 13882308.0000 11592043.0000 10644664.0000 11940416.0000 10920835.0000 11637948.0000 9467973.0000 6071221.5000 11369913.0000 10897009.0000 13326340.0000 15086488.0000 14023453.0000 DG(O-16:0) 234930.0600 220039.3800 195497.5600 274797.9700 233403.9200 250781.6200 163395.2000 169334.3900 130060.7700 256857.2000 147610.3000 221063.3100 245884.5800 182523.7000 239126.2000 162928.6700 268651.7200 235471.8900 247355.6900 228709.0800 198451.3000 167815.3300 175836.8300 193558.3000 204489.6100 210388.7500 245068.1700 194887.6100 231778.4500 169959.5200 157656.2700 166776.4200 240315.7500 206122.3000 207573.0800 185308.7000 167597.4200 176555.2700 258863.1700 178638.6100 256854.3300 155007.6100 253959.8300 214764.0800 188625.4500 204629.1100 319416.0900 205516.4800 258633.2700 127998.1200 242342.2500 147195.4200 172966.0200 295487.6900 252832.8300 131166.2300 177960.3000 218129.4400 203580.7300 196602.7700 130453.2400 242830.1200 DG(O-18:0) 466684.1200 323309.4100 455652.4700 628992.3100 373761.0900 466634.2200 644789.6200 353808.7500 260748.0500 777669.6900 356350.0300 273523.9700 248778.9400 532405.5000 438877.3400 422785.5000 463158.1600 441088.5300 678887.6900 431121.3400 243596.0800 742707.5000 463528.7200 458437.1600 263540.4700 509702.2500 476953.7800 627144.0600 361525.5000 556641.1200 348954.1900 599567.2500 533033.4400 302809.8100 371490.2500 352420.3400 288924.8800 382675.0900 469955.5300 655573.7500 417517.9100 470266.7800 439954.8800 417268.2500 358900.3400 643875.8800 503951.0900 294334.9700 646118.3800 233676.9500 607854.5000 534331.5600 405937.9700 406381.0000 484556.5000 302217.5000 353803.7800 264860.2200 317499.4700 523420.7200 257660.0200 602479.3100 LPC(16:0) 412529.1600 116693.0400 270303.6200 308694.2800 285900.0900 359719.2500 193914.8300 351166.2500 532236.0000 249777.9500 208483.1700 227728.8300 418340.8400 275139.7800 187242.5800 415769.3400 403775.4700 154938.7300 263864.6200 408063.0000 277836.6200 268297.1600 304175.3400 118804.3100 147198.5200 191673.9500 157968.9500 183973.6700 170732.6700 326726.5900 410026.2800 301302.7800 147455.0200 199663.4800 300250.7200 357138.5000 178710.3800 199798.6900 260037.3300 218317.0800 131205.0500 305870.3400 417193.4100 182229.7700 162850.2800 249419.6900 247025.5500 68292.2400 244417.1700 690282.5600 193034.7000 919419.5000 443799.2200 222585.8000 162875.1400 422302.8400 420310.5900 261120.9500 367487.5900 102156.4700 748854.3100 208117.4800 LPC(18:0) 4337479.5000 3193539.2500 2644957.0000 4668348.0000 3131053.0000 3210828.7500 3410632.7500 4868991.5000 2584229.7500 5526102.0000 2881285.2500 3661764.0000 5543769.0000 3728896.0000 2684650.7500 3555385.7500 3553143.7500 2881123.7500 4222844.5000 3186427.7500 1644639.5000 3416841.7500 2615145.7500 3528071.7500 1970014.3800 2184860.7500 3739121.7500 2821760.7500 5423597.0000 3861156.7500 4538710.5000 3586592.0000 2577375.7500 4353658.0000 3796890.0000 3731596.7500 3781145.2500 4018972.0000 2787845.0000 2409298.7500 4141013.7500 3221326.7500 1040513.8100 3506557.2500 895335.5000 3048128.2500 6728831.5000 2318015.7500 3154697.2500 3411799.0000 5955920.5000 5056768.0000 3628758.7500 1676933.6200 2130643.0000 4131777.0000 3307126.7500 2882109.2500 3298137.2500 2905382.2500 2443777.2500 5073190.0000 LPC(18:1) 8873159.0000 11509391.0000 7193798.5000 12928895.0000 14392980.0000 6189500.5000 9068419.0000 10315749.0000 5178681.5000 14972101.0000 5009055.5000 9881228.0000 12672769.0000 6912016.0000 9350381.0000 10505861.0000 11562208.0000 13076523.0000 14581717.0000 11330080.0000 7346059.5000 14468149.0000 7357810.0000 8133592.5000 6073282.5000 6130862.5000 7629237.5000 8825498.0000 13334049.0000 9644084.0000 9922422.0000 11815857.0000 7892693.5000 10765417.0000 9494843.0000 8354114.0000 9713553.0000 5660189.5000 8789333.0000 4895213.5000 11867184.0000 6673646.0000 6217563.5000 9226149.0000 4336642.0000 6327928.0000 23172288.0000 6574229.5000 6923565.5000 5207008.5000 10234969.0000 19338222.0000 9230359.0000 7271248.5000 5726969.5000 9238490.0000 8490852.0000 12788248.0000 12084139.0000 8104325.5000 9797621.0000 8749714.0000 LPC(18:2) 10059675.0000 12919044.0000 6571464.0000 12631112.0000 7156876.5000 7335448.0000 6859469.5000 12135832.0000 8030816.5000 13963701.0000 5988448.0000 9996536.0000 11041105.0000 7787274.5000 8269840.5000 9733593.0000 11665000.0000 8373012.0000 13104427.0000 6167288.0000 5971044.5000 9774177.0000 5469945.5000 12968136.0000 4427242.0000 5877639.5000 13420720.0000 6607416.5000 14451419.0000 9772998.0000 8244990.0000 11125554.0000 6871698.0000 11712041.0000 7566396.0000 7037824.0000 9404445.0000 7496308.0000 10623915.0000 5664708.0000 17972906.0000 8407579.0000 3588129.0000 11994679.0000 2509925.0000 5266855.5000 20118180.0000 4554114.5000 11446317.0000 10553120.0000 12597279.0000 14677533.0000 9185339.0000 7763218.5000 5616490.0000 9526807.0000 10311298.0000 8951482.0000 8422580.0000 8387308.0000 5868017.5000 10293791.0000 LPC(20:3) 589960.9400 910275.1900 590394.7500 896190.6900 309957.1200 572859.6900 474201.5000 576799.0600 424650.2200 1071540.6200 435903.2800 524096.5900 777535.1900 597078.7500 477301.1600 424435.2200 367922.0000 568699.3800 580583.7500 670899.0600 583848.8800 420695.7500 423264.2500 472532.3800 465041.4100 268203.7800 517106.9100 444852.0300 597448.1900 459173.5300 607130.5000 511739.3800 650967.3100 603050.0600 891362.6900 839913.5000 699793.7500 388951.6200 590092.8100 317607.4700 738430.1900 648066.9400 364982.6600 391941.3400 503495.7500 368524.9700 838030.0000 517852.9100 502535.9100 315921.6200 476723.4100 350610.7500 669859.6900 575283.8100 413671.1600 390035.0900 469272.2500 312781.4700 487242.5000 617308.5600 370914.5900 982379.8100 MG(16:0) 51025.4200 24842.3600 42696.2500 56169.6700 21433.0100 102804.9700 41029.8400 43035.8100 114366.0200 22245.7400 51923.2100 40811.2100 67880.5400 25683.9200 68855.9700 48894.6800 26386.6400 69740.8800 40120.3900 54966.2500 41393.9300 40626.8400 34481.5100 30820.1500 58292.1900 42312.5200 25984.3100 49705.6600 40915.3000 51614.8100 34312.8500 30202.7500 36926.5400 30598.0200 84223.5900 50231.0000 22823.4500 42534.8900 21655.1700 37325.5500 48227.8900 28215.0500 16184.4600 44324.9800 28119.5700 44670.2400 20659.0700 45887.9500 37160.4600 44967.6800 115614.5600 25027.8500 30900.3500 98860.0900 62767.6400 28365.9000 81454.5900 32114.0300 33685.9500 40202.0000 MG(18:2) 2403.2000 7761.4200 2429.2000 6508.0300 18195.7100 7893.7500 9507.6300 11730.0600 4463.2800 1543.2000 2317.5400 4348.2000 7451.7400 3239.1500 1403.1100 13656.9200 2340.4100 4881.1100 5689.7700 8375.1600 4663.3600 18472.0800 7718.6300 2311.6600 7369.8300 5443.6000 6359.4800 5299.3500 5177.8200 9567.8900 8553.9400 17219.3100 2435.2800 5503.7500 58003.0700 3902.9400 2091.7000 944.8300 10407.1900 19391.9800 1841.2900 13192.5800 8743.0500 8150.0500 2083.1200 13858.6800 5158.4800 2425.4100 8991.0500 17486.1700 12026.6300 5242.9100 8087.3600 1152.0300 PC(32:0) 70413.5500 58968.2700 11770.3700 48887.7900 23535.1300 23984.8900 89201.1000 35413.7000 42176.2300 75504.5900 16610.1900 30895.4400 65029.7900 75629.7000 65318.5300 49951.9400 24282.3000 21909.3100 35943.2900 15466.2100 56577.2700 47383.7000 22905.2900 44626.0600 54317.6800 21799.6700 19986.2100 19829.6300 16132.7500 20286.5400 54717.9300 115873.2000 43582.7000 94325.8800 90734.1300 87345.8700 30858.7100 48160.3600 53093.6200 41625.6600 PC(32:1) 35518.3800 24455.1600 41890.0200 68767.2700 40817.9600 51683.7500 32452.1600 77308.2300 30315.5900 82788.7900 19108.5700 42449.1200 75354.9100 26885.8300 31077.6700 58840.6900 51574.7500 50811.0000 70127.0500 89639.3400 47596.9700 56509.2200 19525.4700 36074.4100 24984.8300 15147.7800 29412.9000 27613.4800 57257.9700 34236.3800 66767.6900 47622.9500 38694.6000 36101.6900 45680.4600 48522.7700 35888.8100 29713.3900 24531.8400 29842.1200 41542.9300 26718.3400 35145.3000 39316.0800 26573.0200 38063.5100 106670.1900 29751.0900 35358.1900 20429.8200 68218.9300 49158.6100 41790.7300 24231.0800 13644.6700 54555.9700 26053.4400 27020.4700 58834.2800 27182.0700 46816.9200 39417.2100 PC(34:2) 33381.3000 13255.8900 14466.1300 75556.6300 78592.9100 34727.4800 17903.7700 55416.6100 65457.0200 37563.9500 15488.7400 23395.2700 119037.5300 85070.5600 67049.7600 54557.9600 138385.9200 83591.6000 72292.7600 16088.6700 15910.3600 38002.5300 52883.3600 35538.7400 47926.4400 14137.9500 60079.1100 24229.8700 18080.8400 38563.1400 40543.3300 70988.9900 25500.3000 18017.2400 80844.0200 62571.7500 73487.5100 205597.5500 74158.3300 30645.5800 149489.0200 59853.9000 20114.3400 56566.3000 26731.5400 15618.1900 PC(36:2) 19854.6300 31627.9600 21801.5400 14174.6500 18339.9000 36724.0400 32964.1200 17149.1000 21867.3300 27540.5800 19218.8500 14375.3800 18917.8600 47996.7100 9984.7300 15993.6500 19123.8500 19119.7700 4769.9500 18594.4300 24706.3900 27587.5300 7143.2400 23040.9500 26797.0200 36050.4500 15044.8600 12573.3300 62175.0800 20320.3000 16997.1900 17326.3100 15110.3100 11725.9100 16956.0400 18734.9400 33509.9600 33488.7000 21745.0700 15203.4800 29880.1500 31238.9000 29495.0600 16940.0000 28225.1500 5798.5600 16889.4500 15727.0000 1663.8500 37330.4900 24558.7200 13277.6200 13967.5500 18200.8000 20216.6200 38665.2200 8422.9600 22550.9400 PC(36:3) 47925.6200 125501.1200 100325.8800 153345.8900 145340.1700 55832.6100 125913.8400 65117.6600 68308.5900 99351.9800 91657.0400 132435.2000 59035.5400 89862.1600 119854.3400 79495.7300 74524.8000 71549.7400 77069.2300 110467.2100 105593.6900 109068.5300 67540.4700 116560.9800 96296.4000 84874.6100 119020.4100 102284.7100 127069.4100 147938.7300 104904.0900 114161.5900 141383.6700 107286.7900 108093.1200 109204.7600 133672.5600 100722.5300 87386.8800 68879.8000 137972.2800 76952.3200 96274.4300 113121.8800 140872.0200 136566.5600 100289.6600 121126.0300 121619.6600 88831.9100 65319.0600 87309.6200 152187.0200 167643.2000 68615.0200 67600.8300 82011.5500 55876.1400 78158.0500 38752.3800 93634.9600 PC(36:4) 6766.5500 7668.4500 7603.1200 10995.9800 9729.7500 6827.8200 5884.1700 6167.5300 10868.7400 15208.3200 5449.0400 29782.5500 11951.5400 9566.5300 9209.1000 7404.8400 9602.5400 20688.0200 6509.9600 5146.1600 8505.1300 13979.5800 21016.4300 6174.1700 8986.2600 11681.5200 9341.7000 13483.8000 10577.3800 9648.8300 17122.5900 3895.6100 7638.8900 9216.2900 1002.3500 13592.4500 9081.9500 10478.9200 4415.8800 17819.6500 6499.1400 9133.6700 7921.1700 12377.3200 16365.9100 PC(38:4) 97863.7000 66060.1200 134708.7000 112424.3700 92444.4700 48429.1700 81155.8400 104724.7700 72922.1200 100525.0100 70365.9500 91381.5500 108838.4100 95889.2600 53718.0500 75414.3400 59623.1700 78077.1000 101132.2600 83696.0500 67041.2300 118677.4300 63773.4300 86201.4500 87963.0700 87592.1200 76560.1200 63753.0700 131189.6400 76059.1300 102867.6300 129016.5100 84241.6600 99908.3500 48222.1900 88844.4300 126244.2900 68886.7700 90468.4600 83549.9900 101172.0900 82474.6000 112058.9100 59730.6100 67388.0400 86928.4100 120287.3400 78744.4100 101756.3800 71378.8500 91389.0100 59693.1400 70929.7900 62407.1100 74730.8400 96410.7100 66540.6600 37920.0700 51199.5000 91700.9300 80460.7400 112245.8400 PC(38:6) 34410.2000 15320.6800 37902.8500 28266.7000 45128.9600 30136.2700 21043.0300 35532.7100 28102.6900 25290.2600 14973.1600 45061.0800 11870.8100 30036.5800 43331.8300 116457.2800 96517.3400 12478.0400 42090.4800 156282.4400 76032.3300 24219.5400 31582.1400 50998.4900 42984.2100 30039.4500 13614.7500 32163.2300 54674.2000 30518.4300 24494.6400 13705.9000 24055.1100 36590.5000 35972.8200 30682.1900 34212.6700 58276.2500 12846.2300 8822.1000 158404.4500 33373.8700 24527.3800 14460.8600 21017.6000 29723.7700 60751.4500 22192.3400 32723.9000 30377.2100 41397.2600 7503.9600 228937.2000 35404.1300 67924.7000 18003.9400 25678.4700 609580.6900 50490.6400 15634.4800 39169.5700 36410.9300 PC(P-18:0) 21517.9200 27178.9100 21876.3200 26305.5600 30682.9400 39704.4400 22025.5600 61352.2100 35576.5200 33392.7900 26606.5500 62218.9000 42996.9900 76921.1300 21474.7300 26255.4600 29976.0800 81174.3400 62685.4900 98286.5400 23566.6300 65640.3100 49170.4800 33677.0300 76381.8700 39663.4600 18372.8000 41718.7500 50100.9500 57603.9100 73580.3400 117553.4600 27608.4700 37072.5500 29830.4000 37305.2900 52045.6000 101625.1600 56152.8900 30993.0400 43930.8500 18432.6400 22869.8200 46715.1100 41096.8600 68958.9600 20956.0000 26780.7800 62615.0000 17109.7200 19760.5600 34678.8400 20036.2200 80155.2000 26980.0100 20860.1700 52378.5000 37934.2000 15701.1400 45014.1700 SM(d36:1) 672389.0000 720153.5000 584221.9400 674562.9400 720987.5600 820069.5000 742005.2500 644948.5600 626308.6200 694279.4400 873898.5000 891116.9400 492659.7500 728381.8100 810374.8100 581808.9400 406118.5900 656838.5600 777945.5000 549259.3100 763281.5600 606763.1900 808637.6900 790400.3100 828551.0000 686514.5000 586643.5000 724182.9400 761506.5600 583755.6900 570083.0600 668567.8100 780923.6900 944851.6900 721455.5600 840663.5600 697739.5600 875845.8100 506140.7200 757790.5000 633277.4400 423130.4100 655391.2500 635301.5600 767380.5000 807426.5000 633189.7500 699998.6900 743982.8100 586399.5600 627032.2500 336960.3800 481875.4700 610879.0000 879405.2500 488055.5000 462663.5900 680085.8100 709068.3100 842459.9400 538114.0000 831921.6900 TG(14:0_16:0_16:0) 47303.4600 21907.6500 16655.8000 60510.4000 76942.0300 37478.1900 40212.3300 35134.6600 52723.1800 51173.5300 43357.9900 71350.9900 82226.9100 54469.2600 19876.1900 27940.5300 27291.0300 48168.1200 64811.4100 35079.2700 34278.7600 35144.4200 34795.7000 70488.2500 46293.7100 41582.1600 54008.3100 93230.1200 112587.4100 50096.7800 72182.8200 79279.1800 66556.3400 61485.3200 30627.7300 67020.9700 57254.0900 50251.4700 61510.6100 32396.9400 63640.4500 41883.0000 31171.9900 56464.9600 38396.0000 44035.7500 33004.2500 31854.0200 49405.9500 55052.4600 79233.1800 24628.3600 45228.4300 72368.9400 44625.9800 87389.2500 50926.3600 17314.5200 32316.8500 58245.4100 41140.4400 92463.7100 TG(15:0_16:0_16:0) 580133.3100 249119.1400 687123.0600 497271.7800 912001.0000 558800.5600 915224.5600 750430.1900 452181.6200 433060.6600 511820.7200 599792.0600 379527.9700 756445.8100 336382.0000 367674.2500 789933.6900 489557.0300 689074.3100 577262.2500 227802.5500 592081.5600 398525.3400 628859.6900 277291.0600 456185.0000 893114.3100 900694.5000 520592.9100 929423.8100 825433.3100 899340.6900 607976.9400 497486.6600 289229.0900 513183.1200 658497.9400 617512.5600 576052.0000 646584.1900 317623.5900 658806.6900 605551.8100 906674.0600 453370.0000 701615.5600 428692.2500 333308.3400 519712.8800 365735.5900 402187.1600 257283.3300 864854.3100 462991.8400 572031.6200 626508.9400 811577.0000 822693.3100 340321.7500 679310.3100 353141.2500 348697.2200 TG(16:0_16:0_16:0) 345009.2200 130785.3400 406470.5900 493434.0900 418408.0900 294114.1600 522585.5000 298314.5300 314721.6200 425017.5000 237071.5800 315336.9400 222769.2300 333705.0300 286505.5300 270426.6600 222337.9400 218212.5600 450119.0000 428832.5900 196931.5800 295420.2800 379865.6200 243198.1200 184920.1900 228117.7300 335492.1900 307789.0600 333046.2200 356751.5300 420356.9100 420374.5900 447180.8800 306178.2200 166587.9500 395674.6600 391006.6200 249932.5000 302058.0900 334586.5900 213076.2300 292290.7500 443492.9700 263495.5300 389329.1600 319096.8800 360783.2500 262648.7800 336193.9700 260654.5000 280117.7800 281508.3800 342357.3400 329262.1600 249700.6100 386708.2500 237691.8800 844153.0000 279415.5600 280729.3400 248353.1200 254239.5600 TG(47:3) 84059.9100 37764.2200 96952.7300 72826.8200 77208.3100 83806.8500 83126.4500 84433.0200 64018.4200 81086.5900 80135.7700 72837.8900 66942.6400 84267.5900 71071.4100 66994.1300 100351.1000 53511.4300 86204.0500 80447.1200 29799.7600 87354.1600 101722.6200 78784.5300 55773.7800 49833.4000 72724.3400 61184.2700 87508.3800 97289.8400 102942.7700 85216.1700 83890.9800 89262.7800 51403.9400 95667.1300 87733.0300 78169.1800 48813.6300 67599.6600 57907.7200 75254.9700 94877.5300 78455.5300 72081.9600 78738.5100 110552.8700 54779.2000 80594.2700 39232.5300 63345.5700 61866.5100 53756.6300 64200.3000 66592.1400 61349.5400 108158.5300 50183.9200 97786.8000 76786.9300 63559.7200 41635.8400 TG(O-31:5_16:0) 22005.6100 60071.9100 22046.9700 17602.7700 41514.4600 36438.1100 45385.1600 44186.4400 25452.2300 30957.7200 31328.7900 29257.8400 23733.5900 24326.1200 31336.5200 14735.0900 38253.8800 23415.8700 36581.0700 39037.4200 27147.8300 48852.5800 21589.2900 25201.7400 41803.2100 61630.0700 23719.2600 29880.8000 21312.2600 30573.6900 55294.4300 29053.4000 33291.1500 18192.7500 22942.4700 48342.3800 19229.9200 34059.5300 32597.5800 27036.5600 26217.8300 52300.4200 27542.0100 23505.4500 30082.9400 30300.6200 31672.6300 45689.9600 43047.7300 38603.6200 42219.8300 19871.3600 25637.2100 45895.5000 32364.2500 18302.9600 30904.3100 12700.6600 21819.8100 32500.8200 28348.8000 32506.6700 TG(O-32:3_27:2) 807676.8100 1393592.3800 2544783.2500 1281230.1200 2219645.2500 980329.0000 899040.9400 1853716.0000 642563.8800 1713433.1200 536157.0600 2205517.5000 1215258.2500 1089962.0000 1030028.1900 676326.5000 1058743.5000 4456224.5000 1772416.3800 545825.6900 708913.5000 2700817.2500 732215.1900 1512924.8800 1050124.6200 1519703.6200 1755308.0000 1321893.7500 2227453.0000 1884534.3800 1029826.0000 1743281.6200 707273.0600 1255357.5000 715345.9400 714024.8100 1900281.6200 736287.2500 1408697.1200 936734.5000 1486059.3800 873432.2500 1510635.0000 2071542.6200 599575.5600 1163071.5000 3233295.2500 2642760.2500 1431724.8800 711561.4400 1830706.3800 1563062.3800 819187.6900 816896.9400 983150.0600 1317130.5000 1226997.8800 120050.6000 467062.3800 1198455.3800 255020.0200 1093853.1200 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant AcCa(2:0) 0.270 204.123 Cer(d16:0_16:0) 3.203 512.504 Cer(d16:0_18:0) 3.302 540.535 DAP(O-16:0_O-4:0) 2.838 447.347 DG(7:0_11:0) 1.255 395.277 DG(O-15:1_19:1) 3.342 579.535 DG(O-16:0) 1.809 331.284 DG(O-18:0) 1.910 359.316 LPC(16:0) 1.380 496.340 LPC(18:0) 1.680 524.371 LPC(18:1) 1.461 522.355 LPC(18:2) 1.256 520.340 LPC(20:3) 0.989 546.355 MG(16:0) 1.801 331.284 MG(18:2) 1.644 355.284 PC(32:0) 3.057 734.569 PC(32:1) 2.947 732.554 PC(34:2) 2.667 758.569 PC(36:2) 2.796 786.601 PC(36:3) 3.006 784.585 PC(36:4) 2.952 782.569 PC(38:4) 2.782 810.601 PC(38:6) 2.655 806.569 PC(P-18:0) 1.455 522.355 SM(d36:1) 3.029 731.606 TG(14:0_16:0_16:0) 3.648 796.739 TG(15:0_16:0_16:0) 3.669 810.755 TG(16:0_16:0_16:0) 3.689 824.770 TG(47:3) 3.629 804.708 TG(O-31:5_16:0) 3.659 769.670 TG(O-32:3_27:2) 3.804 937.858 METABOLITES_END #END