#METABOLOMICS WORKBENCH jravilap_20250304_131043 DATATRACK_ID:5696 STUDY_ID:ST003786 ANALYSIS_ID:AN006221 PROJECT_ID:PR002363
VERSION             	1
CREATED_ON             	March 11, 2025, 6:45 am
#PROJECT
PR:PROJECT_TITLE                 	Molecular fingerprint inference reveals bioactive lipids and microbial
PR:PROJECT_TITLE                 	metabolites in colitis
PR:PROJECT_SUMMARY               	Untargeted metabolomics provides a sensitive readout of small molecules in
PR:PROJECT_SUMMARY               	biofluids, but requires targeted approaches to resolve ~90% of features for
PR:PROJECT_SUMMARY               	which tandem mass spectra (MS/MS) are not collected. By training on a subset of
PR:PROJECT_SUMMARY               	verified metabolites and their profiles in LC-MS, we derive a probabilistic
PR:PROJECT_SUMMARY               	model to predict molecular fingerprints in human stool and blood samples. These
PR:PROJECT_SUMMARY               	predictions, which do not utilize MS/MS, were accurate for >44% (correct top
PR:PROJECT_SUMMARY               	ranked candidate) or >75% (correct within top 3) of test metabolites,
PR:PROJECT_SUMMARY               	drastically reducing the number of reference standards that would need to be to
PR:PROJECT_SUMMARY               	be tested. These predictions revealed markers and drivers of inflammation,
PR:PROJECT_SUMMARY               	including amino acid derivatives and lysophospholipids with herein demonstrated
PR:PROJECT_SUMMARY               	platelet-activating factor receptor (PAF-R) activity. Integration with bacterial
PR:PROJECT_SUMMARY               	culturomics facilitates tracking the source of inflammation-associated
PR:PROJECT_SUMMARY               	metabolites to their origins in the gut microbiome.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:LAST_NAME                     	Avila-Pacheco
PR:FIRST_NAME                    	Julian
PR:ADDRESS                       	415 Main Street
PR:EMAIL                         	jravilap@broadinstitute.org
PR:PHONE                         	+1 (617) 714-1729
#STUDY
ST:STUDY_TITLE                   	Molecular fingerprint inference reveals bioactive lipids and microbial
ST:STUDY_TITLE                   	metabolites in colitis
ST:STUDY_TYPE                    	Human Stool Ex vivo cultures
ST:STUDY_SUMMARY                 	Untargeted metabolomics provides a sensitive readout of small molecules in
ST:STUDY_SUMMARY                 	biofluids, but requires targeted approaches to resolve ~90% of features for
ST:STUDY_SUMMARY                 	which tandem mass spectra (MS/MS) are not collected. By training on a subset of
ST:STUDY_SUMMARY                 	verified metabolites and their profiles in LC-MS, we derive a probabilistic
ST:STUDY_SUMMARY                 	model to predict molecular fingerprints in human stool and blood samples. These
ST:STUDY_SUMMARY                 	predictions, which do not utilize MS/MS, were accurate for >44% (correct top
ST:STUDY_SUMMARY                 	ranked candidate) or >75% (correct within top 3) of test metabolites,
ST:STUDY_SUMMARY                 	drastically reducing the number of reference standards that would need to be to
ST:STUDY_SUMMARY                 	be tested. These predictions revealed markers and drivers of inflammation,
ST:STUDY_SUMMARY                 	including amino acid derivatives and lysophospholipids with herein demonstrated
ST:STUDY_SUMMARY                 	platelet-activating factor receptor (PAF-R) activity. Integration with bacterial
ST:STUDY_SUMMARY                 	culturomics facilitates tracking the source of inflammation-associated
ST:STUDY_SUMMARY                 	metabolites to their origins in the gut microbiome.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Avila-Pacheco
ST:FIRST_NAME                    	Julian
ST:ADDRESS                       	415 Main Street
ST:EMAIL                         	jravilap@broadinstitute.org
ST:PHONE                         	(617) 714-1729
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	288m_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0029_XAV_MaslinicAc_2_CN-288m_1_0h; Injection_order=52
SUBJECT_SAMPLE_FACTORS           	-	288m_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0008_XAV_MaslinicAc_2_CN-288m_2_0h; Injection_order=30
SUBJECT_SAMPLE_FACTORS           	-	288m_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0043_XAV_MaslinicAc_2_CN-288m_3_0h; Injection_order=68
SUBJECT_SAMPLE_FACTORS           	-	288m_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0046_XAV_MaslinicAc_2_CN-288m_1_48h; Injection_order=71
SUBJECT_SAMPLE_FACTORS           	-	288m_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0006_XAV_MaslinicAc_2_CN-288m_2_48h; Injection_order=28
SUBJECT_SAMPLE_FACTORS           	-	288m_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0002_XAV_MaslinicAc_2_CN-288m_3_48h; Injection_order=24
SUBJECT_SAMPLE_FACTORS           	-	288_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0042_XAV_MaslinicAc_2_CN-288_1_0h; Injection_order=67
SUBJECT_SAMPLE_FACTORS           	-	288_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0049_XAV_MaslinicAc_2_CN-288_2_0h; Injection_order=74
SUBJECT_SAMPLE_FACTORS           	-	288_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0056_XAV_MaslinicAc_2_CN-288_3_0h; Injection_order=81
SUBJECT_SAMPLE_FACTORS           	-	288_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0051_XAV_MaslinicAc_2_CN-288_1_48h; Injection_order=76
SUBJECT_SAMPLE_FACTORS           	-	288_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0059_XAV_MaslinicAc_2_CN-288_2_48h; Injection_order=84
SUBJECT_SAMPLE_FACTORS           	-	288_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0009_XAV_MaslinicAc_2_CN-288_3_48h; Injection_order=31
SUBJECT_SAMPLE_FACTORS           	-	489m_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0003_XAV_MaslinicAc_2_CN-489m_1_0h; Injection_order=25
SUBJECT_SAMPLE_FACTORS           	-	489m_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0017_XAV_MaslinicAc_2_CN-489m_2_0h; Injection_order=39
SUBJECT_SAMPLE_FACTORS           	-	489m_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0044_XAV_MaslinicAc_2_CN-489m_3_0h; Injection_order=69
SUBJECT_SAMPLE_FACTORS           	-	489m_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0032_XAV_MaslinicAc_2_CN-489m_1_48h; Injection_order=55
SUBJECT_SAMPLE_FACTORS           	-	489m_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0054_XAV_MaslinicAc_2_CN-489m_2_48h; Injection_order=79
SUBJECT_SAMPLE_FACTORS           	-	489m_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0031_XAV_MaslinicAc_2_CN-489m_3_48h; Injection_order=54
SUBJECT_SAMPLE_FACTORS           	-	489_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0037_XAV_MaslinicAc_2_CN-489_1_0h; Injection_order=60
SUBJECT_SAMPLE_FACTORS           	-	489_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0041_XAV_MaslinicAc_2_CN-489_2_0h; Injection_order=66
SUBJECT_SAMPLE_FACTORS           	-	489_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0022_XAV_MaslinicAc_2_CN-489_3_0h; Injection_order=46
SUBJECT_SAMPLE_FACTORS           	-	489_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0014_XAV_MaslinicAc_2_CN-489_1_48h; Injection_order=36
SUBJECT_SAMPLE_FACTORS           	-	489_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0040_XAV_MaslinicAc_2_CN-489_2_48h; Injection_order=63
SUBJECT_SAMPLE_FACTORS           	-	489_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0018_XAV_MaslinicAc_2_CN-489_3_48h; Injection_order=40
SUBJECT_SAMPLE_FACTORS           	-	619m_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0015_XAV_MaslinicAc_2_CN-619m_1_0h; Injection_order=37
SUBJECT_SAMPLE_FACTORS           	-	619m_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0023_XAV_MaslinicAc_2_CN-619m_2_0h; Injection_order=47
SUBJECT_SAMPLE_FACTORS           	-	619m_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0007_XAV_MaslinicAc_2_CN-619m_3_0h; Injection_order=29
SUBJECT_SAMPLE_FACTORS           	-	619m_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0045_XAV_MaslinicAc_2_CN-619m_1_48h; Injection_order=70
SUBJECT_SAMPLE_FACTORS           	-	619m_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0050_XAV_MaslinicAc_2_CN-619m_2_48h; Injection_order=75
SUBJECT_SAMPLE_FACTORS           	-	619m_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0048_XAV_MaslinicAc_2_CN-619m_3_48h; Injection_order=73
SUBJECT_SAMPLE_FACTORS           	-	619_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0039_XAV_MaslinicAc_2_CN-619_1_0h; Injection_order=62
SUBJECT_SAMPLE_FACTORS           	-	619_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0030_XAV_MaslinicAc_2_CN-619_2_0h; Injection_order=53
SUBJECT_SAMPLE_FACTORS           	-	619_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0060d_B0028RE_XAV_MaslinicAc_2_CN-619_3_0h; Injection_order=88
SUBJECT_SAMPLE_FACTORS           	-	619_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0021_XAV_MaslinicAc_2_CN-619_1_48h; Injection_order=45
SUBJECT_SAMPLE_FACTORS           	-	619_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0060_XAV_MaslinicAc_2_CN-619_2_48h; Injection_order=85
SUBJECT_SAMPLE_FACTORS           	-	619_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0010_XAV_MaslinicAc_2_CN-619_3_48h; Injection_order=32
SUBJECT_SAMPLE_FACTORS           	-	745m_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0055_XAV_MaslinicAc_2_CN-745m_1_0h; Injection_order=80
SUBJECT_SAMPLE_FACTORS           	-	745m_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0026_XAV_MaslinicAc_2_CN-745m_2_0h; Injection_order=50
SUBJECT_SAMPLE_FACTORS           	-	745m_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0057_XAV_MaslinicAc_2_CN-745m_3_0h; Injection_order=82
SUBJECT_SAMPLE_FACTORS           	-	745m_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0058_XAV_MaslinicAc_2_CN-745m_1_48h; Injection_order=83
SUBJECT_SAMPLE_FACTORS           	-	745m_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0019_XAV_MaslinicAc_2_CN-745m_2_48h; Injection_order=41
SUBJECT_SAMPLE_FACTORS           	-	745m_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0011_XAV_MaslinicAc_2_CN-745m_3_48h; Injection_order=33
SUBJECT_SAMPLE_FACTORS           	-	745_1_0h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0034_XAV_MaslinicAc_2_CN-745_1_0h; Injection_order=57
SUBJECT_SAMPLE_FACTORS           	-	745_2_0h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0047_XAV_MaslinicAc_2_CN-745_2_0h; Injection_order=72
SUBJECT_SAMPLE_FACTORS           	-	745_3_0h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0013_XAV_MaslinicAc_2_CN-745_3_0h; Injection_order=35
SUBJECT_SAMPLE_FACTORS           	-	745_1_48h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0036_XAV_MaslinicAc_2_CN-745_1_48h; Injection_order=59
SUBJECT_SAMPLE_FACTORS           	-	745_2_48h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0020_XAV_MaslinicAc_2_CN-745_2_48h; Injection_order=42
SUBJECT_SAMPLE_FACTORS           	-	745_3_48h	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0027_XAV_MaslinicAc_2_CN-745_3_48h; Injection_order=51
SUBJECT_SAMPLE_FACTORS           	-	PREFA01	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA01 | Time_point:PREFA01 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000s_XAV_MaslinicAc_2_CN-PREFA01; Injection_order=22
SUBJECT_SAMPLE_FACTORS           	-	PREFA02	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA02 | Time_point:PREFA02 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0020a_XAV_MaslinicAc_2_CN-PREFA02; Injection_order=43
SUBJECT_SAMPLE_FACTORS           	-	PREFA03	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA03 | Time_point:PREFA03 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0040a_XAV_MaslinicAc_2_CN-PREFA03; Injection_order=64
SUBJECT_SAMPLE_FACTORS           	-	PREFA04	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA04 | Time_point:PREFA04 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0060a_XAV_MaslinicAc_2_CN-PREFA04; Injection_order=86
SUBJECT_SAMPLE_FACTORS           	-	PREFB01	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB01 | Time_point:PREFB01 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000t_XAV_MaslinicAc_2_CN-PREFB01; Injection_order=23
SUBJECT_SAMPLE_FACTORS           	-	PREFB02	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB02 | Time_point:PREFB02 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0020b_XAV_MaslinicAc_2_CN-PREFB02; Injection_order=44
SUBJECT_SAMPLE_FACTORS           	-	PREFB03	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB03 | Time_point:PREFB03 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0040b_XAV_MaslinicAc_2_CN-PREFB03; Injection_order=65
SUBJECT_SAMPLE_FACTORS           	-	PREFB04	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB04 | Time_point:PREFB04 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0060b_XAV_MaslinicAc_2_CN-PREFB04; Injection_order=87
SUBJECT_SAMPLE_FACTORS           	-	Titration-10	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-10 | Time_point:Titration-10 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000m_XAV_MaslinicAc_2-CN-Titration-10; Injection_order=16
SUBJECT_SAMPLE_FACTORS           	-	Titration-100	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-100 | Time_point:Titration-100 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000r_XAV_MaslinicAc_2-CN-Titration-100; Injection_order=21
SUBJECT_SAMPLE_FACTORS           	-	Titration-20	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-20 | Time_point:Titration-20 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000n_XAV_MaslinicAc_2-CN-Titration-20; Injection_order=17
SUBJECT_SAMPLE_FACTORS           	-	Titration-40	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-40 | Time_point:Titration-40 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000o_XAV_MaslinicAc_2-CN-Titration-40; Injection_order=18
SUBJECT_SAMPLE_FACTORS           	-	Titration-60	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-60 | Time_point:Titration-60 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000p_XAV_MaslinicAc_2-CN-Titration-60; Injection_order=19
SUBJECT_SAMPLE_FACTORS           	-	Titration-80	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-80 | Time_point:Titration-80 | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0000q_XAV_MaslinicAc_2-CN-Titration-80; Injection_order=20
SUBJECT_SAMPLE_FACTORS           	-	medM_1_0h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0001_XAV_MaslinicAc_2_CN-medM_1_0h; Injection_order=23
SUBJECT_SAMPLE_FACTORS           	-	medM_2_0h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0035_XAV_MaslinicAc_2_CN-medM_2_0h; Injection_order=58
SUBJECT_SAMPLE_FACTORS           	-	medM_3_0h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0012_XAV_MaslinicAc_2_CN-medM_3_0h; Injection_order=34
SUBJECT_SAMPLE_FACTORS           	-	medM_1_48h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0025_XAV_MaslinicAc_2_CN-medM_1_48h; Injection_order=49
SUBJECT_SAMPLE_FACTORS           	-	medM_2_48h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0038_XAV_MaslinicAc_2_CN-medM_2_48h; Injection_order=61
SUBJECT_SAMPLE_FACTORS           	-	medM_3_48h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	RAW_FILE_NAME(Raw_file_name)=B0053_XAV_MaslinicAc_2_CN-medM_3_48h; Injection_order=78
SUBJECT_SAMPLE_FACTORS           	-	med_1_0h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0033_XAV_MaslinicAc_2_CN-med_1_0h; Injection_order=56
SUBJECT_SAMPLE_FACTORS           	-	med_2_0h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0004_XAV_MaslinicAc_2_CN-med_2_0h; Injection_order=26
SUBJECT_SAMPLE_FACTORS           	-	med_3_0h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0016_XAV_MaslinicAc_2_CN-med_3_0h; Injection_order=38
SUBJECT_SAMPLE_FACTORS           	-	med_1_48h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0024_XAV_MaslinicAc_2_CN-med_1_48h; Injection_order=48
SUBJECT_SAMPLE_FACTORS           	-	med_2_48h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0052_XAV_MaslinicAc_2_CN-med_2_48h; Injection_order=77
SUBJECT_SAMPLE_FACTORS           	-	med_3_48h	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	RAW_FILE_NAME(Raw_file_name)=B0005_XAV_MaslinicAc_2_CN-med_3_48h; Injection_order=27
#COLLECTION
CO:COLLECTION_SUMMARY            	Stool samples were collected (250-1,000 mg of stool) from healthy human donors
CO:COLLECTION_SUMMARY            	and immediately frozen once at -80°C after collection.
CO:SAMPLE_TYPE                   	Feces
CO:COLLECTION_FREQUENCY          	Once
CO:VOLUMEORAMOUNT_COLLECTED      	250-1,000 mg of stool
CO:STORAGE_CONDITIONS            	-80℃
CO:ADDITIVES                     	None
#TREATMENT
TR:TREATMENT_SUMMARY             	Frozen stool was thawed and homogenized in 10 mL sterile phosphate buffered
TR:TREATMENT_SUMMARY             	saline containing 40% glycerol and 0.001% cysteine using GentleMACS Dissaciator,
TR:TREATMENT_SUMMARY             	and stored at -80°C. Homogenized stool was thawed and diluted in rich defined
TR:TREATMENT_SUMMARY             	media, RDM, (6% stool, 94% RDM). RDM was prepared by combining 62.5 mL of 4X MM
TR:TREATMENT_SUMMARY             	Salts (pH 7.2) with 0.5 g of glucose, 0.25 g each of cellobiose, maltose, and
TR:TREATMENT_SUMMARY             	fructose, and 0.125 g of cysteine (free base) in a total volume of 250 mL.
TR:TREATMENT_SUMMARY             	Additionally, 50 mL of 5X Amino Acid Mix (Teknova) and 25 mL of 10X Nucleotide
TR:TREATMENT_SUMMARY             	Mix (Teknova) were added. Supplementation included 2.5 mL each of ATCC Trace
TR:TREATMENT_SUMMARY             	Mineral Supplement and ATCC Vitamin Supplement. To further enhance the medium,
TR:TREATMENT_SUMMARY             	25 µL of 50 mg/mL heme in 0.1 M NaOH, 25 µL of 10 mg/mL vitamin K in ethanol,
TR:TREATMENT_SUMMARY             	250 µL of sterile 0.1 M MgCl₂ solution, 250 µL of sterile 0.4 mg/mL FeSO₄,
TR:TREATMENT_SUMMARY             	250 µL of sterile 0.8% CaCl₂, and 125 µL of sterile 0.01 mg/mL vitamin
TR:TREATMENT_SUMMARY             	B₁₂ were incorporated. The final volume was adjusted to 250 mL with sterile
TR:TREATMENT_SUMMARY             	water (106 mL).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	LC–MS samples were prepared from ex vivo stool culture samples for each
SP:SAMPLEPREP_SUMMARY            	profiling method as follows: - HILIC-pos: Samples (10 μL) were extracted with
SP:SAMPLEPREP_SUMMARY            	the addition of nine volumes of 74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic
SP:SAMPLEPREP_SUMMARY            	acid containing stable isotope-labeled internal standards (valine-d8, Isotec;
SP:SAMPLEPREP_SUMMARY            	and phenylalanine-d8, Cambridge Isotope Laboratories). The samples were
SP:SAMPLEPREP_SUMMARY            	centrifuged (10 min, 9,000g, 4°C), and the supernatants (10 μL) injected
SP:SAMPLEPREP_SUMMARY            	directly onto column. - C8-pos: Samples (10 μL) were extracted using 190 μL
SP:SAMPLEPREP_SUMMARY            	isopropanol containing 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as
SP:SAMPLEPREP_SUMMARY            	an internal standard (Avanti Polar Lipids; Alabaster, AL). After centrifugation
SP:SAMPLEPREP_SUMMARY            	(10 min, 9,000g, ambient temperature), supernatants (2 μL) were injected
SP:SAMPLEPREP_SUMMARY            	directly onto column. - C18-neg: Samples (30 μl) were extracted using 90 μL
SP:SAMPLEPREP_SUMMARY            	methanol containing 15R-15-methyl ProstaglandinA2,15R-15-methyl
SP:SAMPLEPREP_SUMMARY            	ProstaglandinF2α, 15S-15-methyl ProstaglandinD2, 15S-15-methyl ProstaglandinE1,
SP:SAMPLEPREP_SUMMARY            	and 15S-15-methyl Prostaglandin E2 as internal standards (Cayman Chemical Co.)
SP:SAMPLEPREP_SUMMARY            	and centrifuged (10 min, 9,000g, 4°C). The supernatants (10 μL) were injected
SP:SAMPLEPREP_SUMMARY            	onto column. - HILIC-neg: Samples (30 μL) were extracted with the addition of
SP:SAMPLEPREP_SUMMARY            	four volumes of 80% methanol containing inosine-15N4, thymine-d4 and
SP:SAMPLEPREP_SUMMARY            	glycocholate-d4 internal standards (Cambridge Isotope Laboratories). The samples
SP:SAMPLEPREP_SUMMARY            	were centrifuged (10 min, 9,000g, 4°C) and the supernatants 10 μL) were
SP:SAMPLEPREP_SUMMARY            	injected directly onto column.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (150 x 1.7 mm, 2.1 µm)
CH:SOLVENT_A                     	100% Water; 0.01% Formic acid
CH:SOLVENT_B                     	100% Acetonitrile; 0.01% Acetic acid
CH:FLOW_GRADIENT                 	The column was eluted isocratically at a flow rate of 450 µL/min with 20%
CH:FLOW_GRADIENT                 	mobile phase A for 3 minutes followed by a linear gradient to 100% mobile phase
CH:FLOW_GRADIENT                 	B over 12 minutes.
CH:FLOW_RATE                     	450 µL/min
CH:COLUMN_TEMPERATURE            	45°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Raw data were processed using TraceFinder 3.3 software (Thermo Fisher
MS:MS_COMMENTS                   	Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon
MS:MS_COMMENTS                   	Tyne, UK). Metabolite identities were confirmed using authentic reference
MS:MS_COMMENTS                   	standards or reference samples.
MS:MS_RESULTS_FILE               	ST003786_AN006221_Results.txt	UNITS:Abudances	Has m/z:Yes	Has RT:Yes	RT units:Minutes
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Abudances
MS_METABOLITE_DATA_START
Samples	288_1_0h	288_2_0h	288_3_0h	288_3_48h	288_1_48h	288_2_48h	288m_3_0h	288m_1_0h	288m_2_0h	288m_2_48h	288m_3_48h	288m_1_48h	489_3_0h	489_1_0h	489_2_0h	489_1_48h	489_3_48h	489_2_48h	489m_3_0h	489m_1_0h	489m_2_0h	489m_3_48h	489m_1_48h	489m_2_48h	619_2_0h	619_1_0h	619_3_0h	619_2_48h	619_1_48h	619_3_48h	619m_1_0h	619m_2_0h	619m_3_0h	619m_2_48h	619m_3_48h	619m_1_48h	745_3_0h	745_2_0h	745_1_0h	745_2_48h	745_3_48h	745_1_48h	745m_3_0h	745m_1_0h	745m_2_0h	745m_1_48h	745m_2_48h	745m_3_48h	med_1_0h	med_2_0h	med_3_0h	med_2_48h	med_1_48h	med_3_48h	medM_2_0h	medM_1_0h	medM_3_0h	medM_2_48h	medM_3_48h	medM_1_48h	PREFA01	PREFA02	PREFA03	PREFA04	PREFB01	PREFB02	PREFB03	PREFB04	Titration-10	Titration-20	Titration-40	Titration-60	Titration-80	Titration-100
Factors	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:288 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:489 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:619 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	Sample source:Human stool ex vivo culture | Stool Donor:745 | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:-	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:-	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:-	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:-	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:-	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:-	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:0h | Treatment:Maslinic acid	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:0h | Treatment:Maslinic acid	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:0h | Treatment:Maslinic acid	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:2 | Time_point:48h | Treatment:Maslinic acid	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:3 | Time_point:48h | Treatment:Maslinic acid	Sample source:Media used for stool cultures | Stool Donor:None | QCRole:Sample | Replicate:1 | Time_point:48h | Treatment:Maslinic acid	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA01 | Time_point:PREFA01 | Treatment:-	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA02 | Time_point:PREFA02 | Treatment:-	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA03 | Time_point:PREFA03 | Treatment:-	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-drift_correction | Replicate:PREFA04 | Time_point:PREFA04 | Treatment:-	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB01 | Time_point:PREFB01 | Treatment:-	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB02 | Time_point:PREFB02 | Treatment:-	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB03 | Time_point:PREFB03 | Treatment:-	Sample source:Quality control pool | Stool Donor:- | QCRole:QC-pooled_ref | Replicate:PREFB04 | Time_point:PREFB04 | Treatment:-	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-10 | Time_point:Titration-10 | Treatment:-	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-20 | Time_point:Titration-20 | Treatment:-	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-40 | Time_point:Titration-40 | Treatment:-	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-60 | Time_point:Titration-60 | Treatment:-	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-80 | Time_point:Titration-80 | Treatment:-	Sample source:Titration of Quality control pool | Stool Donor:- | QCRole:Titration | Replicate:Titration-100 | Time_point:Titration-100 | Treatment:-
Maslinic acid	9091	23783	25604	20911	25992	30570	32546376	31490346	32926124	30290262	30608361	31244766	963042	949021	1034143	917464	1293740	1545412	33408060	32177417	31399220	33390418	30876924	36690926	57286	55375	45942	50466	85209	58495	29785954	31628391	29918218	35446379	32119130	36864923	2678737	3135203	2551441	3794160	2107256	2719131	32028612	31516973	31355829	35140166	35624678	31604229		11019	10042	5002	8950	3974	30812637	30874603	29968760	30854840	28702225	30468835	27198601	27198601	27198601	27198601	27998802	26773561	27056172	27870473	14084092	17756315	21147672	23813376	24495195	25480330
Gypsogenin									47				8869	9183	11251	30197	29884	43684	7128	6022	6176	9625	7606	12452	591	597	249	1129	2093	1591	1080	1441	1936	4060	3164	4653	4951	4600	3952	5288	3593	5825	3282	3060	4036	4646	4894	3960				3									4252	4252	4252	4252	4568	3612	3968	4298	582	1003	2158	2432	3098	3138
Oleanoic acid/Ursolic acid	21209	26535	29899	19627	18208	17770	807094	807409	936315	762475	694367	760403	1484950	898193	1054639	936507	1467797	1624602	1521066	1269554	1635637	1592946	1352987	1821156	41819	38510	16968	28309	70968	44978	745204	849382	809518	1043533	810288	1263539	1321077	1415140	1292266	1748603	930586	1460353	1735104	1658444	1948151	2022533	2308572	1778156		49		63		10	709649	648770	692841	748263	582269	836425	979462	979462	979462	979462	971765	1021597	985371	990895	207381	313694	504983	624055	707576	755555
Hederagenin	64	140	368	53	179	262	295	657	763	205	301	590	14533	8294	9647	7332	11957	16523	5220	4008	5737	6441	6240	7145	3980	3588	2927	2680	5697	3815	5369	6715	7653	9831	8000	13390	4201	4795	3902	6028	3494	4419	3512	3619	4440	4577	4491	2981										57			3424	3424	3424	3424	2970	3736	3880	3383	617	1030	2246	2800	3025	3641
Sumaresinolic acid			89		67		2862	2048	1904	1794	1715	2454	9496	10063	8866	16630	26466	37272	9348	5614	7905	15155	13964	31200	387	88		846	1069	1001	2196	2871	2732	6894	5619	7481	18215	30898	18137	39929	25604	37655	37391	26390	22799	70241	40606	29247							1858	1069	1467	1555	2507	1663	7971	7971	7971	7971	7089	7515	9312	9443	1220	1352	2342	3490	4323	3189
Asiatic acid	2975	2844	3279	2568	2620	2529	10033	9579	12243	9659	8652	10571	16244	16848	18652	17325	19958	27823	20809	22053	19680	21620	20177	26725	7931	8888	7633	6964	12401	9321	21669	23942	24844	32245	25074	36974	39634	43001	36219	45222	35573	40986	35918	35420	40761	49138	50984	39836			517	1426			8824	7670	6495	7219	5057	7041	19228	19228	19228	19228	19687	18268	19543	19801	3379	5641	8244	10315	11335	13340
Rotundic acid		69	57		93		3243	2689	2641	2483	2806	2200	4055	3522	3136	3351	2889	4867	5040	5950	4459	5155	6294	4911	833	1352	831	1362	3869	2102	5214	5491	5702	6505	5495	6376	5721	6968	6307	5514	4389	3811	7486	7340	8261	8563	8758	7760							2852	2227	1908	4315	3713	3359	4243	4243	4243	4243	4208	3985	4455	4060	597	896	1752	2629	2723	2921
Tormentic acid	8715	8566	7809	7743	6669	7573	28658	25773	30815	26169	22445	26331	585594	601988	584002	955371	663310	1009958	432695	338634	408554	492835	415110	671146	33848	36196	26079	28593	46010	38615	69853	81094	81035	104775	79868	124642	59845	64374	53447	71192	62714	71069	71221	66424	71625	101645	97560	79675		2205	2750	2240	2311	2651	23105	18124	18077	17374	15861	20238	155293	155293	155293	155293	151894	154486	153012	156492	31329	44367	72259	89488	103722	112379
Uncaric acid												126	1447	1325	998	911	1782	2224	711	471	611	1000	1118	1092	1037	1153	2996	831	2413	1055	1870	2825	2153	3888	3460	4788	739	579	883	785	383	640	212	226	560	438	841	562						54						75	562	562	562	562	459	638	571	706	42		208	291	376	304
15R-15-methyl PGA2 [iSTD]	1257859	1258563	1475477	1302257	1332682	1513008	1276187	1254015	1025145	1333238	1386892	1266064	1334029	1290140	1214577	1383090	1394864	1232712	1365012	1303710	1361863	1265281	1305803	1411232	1228283	1214089	1308911	1140442	1250399	1257488	1222526	1267996	1204635	1074981	1181406	1184722	1319253	1375405	1260767	1270733	1171468	1289277	1426875	1367718	1299005	1429618	1342736	1336216	1265577	1112434	1196885	1414685	1322594	1372578	1248590	1129546	1150293	1335163	1371597	1402003	1289703	1289703	1289703	1289703	1318834	1262057	1318574	1282891	1641255	1569777	1456983	1369007	1354713	1358068
15S-15-methyl PGE2 [iSTD]	1303942	1313983	1456105	1339523	1298219	1484651	1222152	1257077	1249045	1346298	1352921	1240795	1261649	1257805	1167965	1286461	1275722	1203183	1291754	1228970	1260415	1251698	1257309	1404366	1264907	1203233	1108331	1342786	1239716	1308296	1265553	1262555	1256033	1313211	1312161	1276203	1262925	1260818	1193549	1217606	1137901	1273467	1333387	1278778	1201971	1396524	1258924	1305745	1196784	1273919	1340493	1315866	1269800	1301023	1247473	1335401	1330802	1253530	1258704	1234236	1220314	1220314	1220314	1220314	1210302	1207741	1191117	1215907	1553265	1500546	1336504	1309845	1251356	1282302
15S-15-methyl PGE1 [iSTD]	1470683	1450630	1658060	1522514	1462834	1631987	1398651	1443402	1390773	1494399	1491933	1389570	1383301	1367568	1317860	1427990	1403999	1341824	1428972	1353419	1413439	1377160	1441024	1572591	1341407	1381935	1339140	1473094	1370012	1438768	1378293	1384861	1394911	1500815	1472779	1437854	1397490	1401202	1330668	1380012	1291941	1430594	1485778	1478004	1335180	1569782	1411941	1403685	1333586	1439793	1526426	1534621	1374933	1445744	1389916	1450276	1430996	1397841	1492441	1436595	1341209	1341209	1341209	1341209	1336363	1347078	1366252	1336210	1676536	1624512	1515706	1443749	1407547	1447498
Heptylic acid	35	55	153	136	68	80	40	40	24	126	49	52	208	214	275	2433	782	2089	185	213	267	217	240	175	406	322	304	291	456	439	901	449	1114	561	449	683	789	639	666	1882	1700	1968	543	439	524	1840	1932	1657		11		4	7	5	12					9	477	477	477	477	499	514	503	465	88	119	204	285	375	453
Caprylic acid	136665	107718	118036	97611	74496	69286	145417	119428	166697	114978	110336	118575	148712	179645	169816	167564	155701	231711	113248	106952	96582	107613	116716	100162	3683	3583	21036	2869	4324	3653	5544	5845	6678	3035	2692	2990	2049	2397	2376	4290	4791	5271	2265	1859	2246	5896	6126	5713	33	798	772	679	819	756	808	768	766	789	609	805	49113	49113	49113	49113	49676	51721	49500	48536	6836	10372	19181	25588	31074	37314
Capric acid	10225	9745	11995	15714	14928	12778	10617	10471	11207	19604	19889	18140	628101	713012	657586	572793	545357	847918	449192	435018	409017	383095	388164	347769	17417	17395	123180	13602	19186	16524	22853	25980	26537	12435	11588	11711	11719	12135	12645	24799	25282	27407	9311	9084	11489	20253	21957	19978	317	6137	6084	5247	6916	6122	6691	6496	5721	6519	4933	6471	102864	102864	102864	102864	104654	104769	97928	98435	19572	28053	45529	60304	68558	79585
Lauric acid	15028	12385	25001	19030	20269	15387	14651	13086	14469	20810	28721	18190	12265714	13350162	13038656	8083221	9295559	12617974	10183319	10712128	11003575	6321038	6135022	6641833	364625	327191	735688	50167	76674	57539	529356	724266	888464	23004	19919	26039	52464	53959	48640	66647	53175	59767	39563	41762	49714	62120	67417	52456	1496	12838	10634	9694	12236	12111	10871	13307	11106	12696	8800	10781	2556303	2556303	2556303	2556303	2779345	2579894	2419700	2677288	369907	629243	1195909	1627198	1959691	2195870
Tridecylic acid	4954	5143	6282	5383	6696	5549	5530	5444	5382	5335	7067	5682	10572	11144	9997	7078	7727	10140	10189	8596	10066	10645	9784	10894	5216	5465	249511	7315	9146	8654	4444	6718	6567	4035	4505	3662	8939	10515	9520	7457	7585	7258	7505	8324	10431	5994	6470	7419	256	4696	4233	4110	4869	4505	4838	4738	3876	4821	4083	4481	6612	6612	6612	6612	6870	7634	8415	7257	5194	4651	5149	5905	5851	6610
Myristic acid	231453	212752	214535	227248	312903	189306	225492	248577	267439	225030	319585	281427	10009893	10752605	9994494	4321756	5943034	8199869	9180322	7736058	10555129	4073049	3439277	4406012	1288812	980282	3342113	428262	726899	567173	1603522	2320296	2490293	501737	406456	744822	1020955	1046085	922274	957334	649980	758693	802330	890148	1026832	520301	611004	533907	5013	138194	141022	107433	157606	123707	142261	142396	144869	147364	109272	149360	2715625	2715625	2715625	2715625	2738359	2779488	2716218	2756072	629025	909437	1504588	1744037	1970845	2276819
Pentadecylic acid	404228	431513	423366	164912	218056	175972	454151	475873	518722	179282	246397	192349	1113862	985099	1036425	1026815	1499950	1641040	961489	945896	873779	983817	736139	1171304	203576	175549	2450187	545119	599261	545540	199004	197334	190741	485036	386496	454155	1351843	1678725	1556401	1550268	960307	1208021	1589786	1636353	1561923	1290857	1156923	944672	1290	108210	111515	91143	115239	102134	103252	114629	105748	87288	90631	111672	834611	834611	834611	834611	837819	845187	814643	856072	378197	471000	624909	688158	764753	815403
Palmitic acid	3988642	3208753	2755640	3366349	2799281	2233700	3548791	3936495	4505003	3538469	3936384	3528658	19977632	18764740	20769587	8909002	12721596	15145497	15001970	14841093	20776203	9748380	7771753	9046918	8677146	8771386	12900523	3244711	5021368	4756135	11217226	15137153	15053625	5657543	4860547	7218058	13574066	11798279	11172471	7925420	5190518	6101870	9284074	9876462	12811191	4557665	5826751	5420435	286015	2640715	2642857	1989776	2767729	2381520	2219810	2665634	2713609	2517997	1981747	2728869	9008967	9008967	9008967	9008967	9282215	9358791	9126212	9368609	4820117	5053482	6917779	7364924	7883620	9664631
Margaric acid	125097	92634	72444	77579	59968	48907	106898	128038	172207	99252	123253	91095	406891	290372	330799	296628	489570	398682	292282	356465	470229	340882	240179	292176	201576	225933	37293	133089	237824	225701	236777	236878	280019	238803	167746	255509	426877	279610	339523	335110	208796	250426	235466	263608	391189	193738	276267	279200	2406	27590	36122	22274	32320	31767	21186	31184	31324	24239	20823	37523	229485	229485	229485	229485	286982	265734	296414	231522	106825	118703	218174	192156	204275	227553
Stearic acid	9469814	7274099	7518599	5458140	4449800	4538436	7950031	8223107	10392129	7512774	7354737	6329789	23161921	18834692	19741185	22501099	34369787	22583113	21366290	24385972	28474282	23138031	19031036	23186446	16433227	18338710	8444171	15132297	20128725	19311868	21313162	21199319	23830031	20024247	18744930	21723062	21581615	16695446	20049052	19026745	15469721	15876500	18685163	23516860	19196962	18313026	18987129	18602062	208621	2988837	2642114	2497284	2619201	2762414	1813785	3248199	2470293	2578987	2584825	2754390	18995487	18995487	18995487	18995487	21290973	19556075	19326011	21392694	13449991	13554036	16295825	18153514	18781505	19309767
Nonadecylic acid	72321	43619	38837	43765	33032	13824	50067	53963	68141	61035	57988	49842	368709	209566	279968	182713	649551	419535	258207	245689	514151	270484	152566	332132	125082	197529	841322	95109	186509	137095	215103	222861	262509	229831	138209	306653	302147	244078	311987	263736	169339	184570	278803	351135	318544	206819	263533	215358	153	12036	13480	9294	12343	13939	7137	12243	10786	9585	10919	16228	198173	198173	198173	198173	194585	188696	222170	203717	69430	73732	59851	127761	127512	140056
Arachidic acid	591551	386788	365571	413605	320862	322549	435045	490149	789811	862958	668576	519639	2821450	2099735	2481989	2117722	5118273	2916959	2215213	2932100	3516249	2348589	1047220	2222909	904701	1404325	1710007	820846	1685256	1501794	1900172	1443135	2590146	1204908	1038765	1935421	2354501	1474310	2163125	1825505	1587575	1422225	1779756	2389518	2270168	1464141	1601634	1851956	956	92388	74903	51890	61281	83164	43356	91324	70188	55822	56135	44199	1619358	1619358	1619358	1619358	2464158	1921180	2106502	1783634	1133149	1201158	1472323	1668717	1643785	1908928
5-Dodecenoic acid	28	30	72	2228	3208	2937	30	43	50	3103	3519	3424	110	63	104	590	564	988	116	65	38	3195	3215	3223	70	62	650	1409	2302	2042	9	49	88	584	642	457	192	208	170	823	723	866	148	123	166	535	596	688		29	11	48	24	12	17	52	38	66	8		868	868	868	868	907	769	876	896	189	242	491	516	623	734
Myristoleic acid	218	188	298	4825	12847	6474	119	152	138	6059	8509	8185	40	164	106	674	427	914	39	103	23	43084	41208	53410	321	190	83911	6521	8905	7944	408	254	340	1745	2263	1734	189	228	173	6525	4637	4323	206	112		4676	6060	5542	20	227	284	228	196	171	284	315	235	230	175	234	3862	3862	3862	3862	3909	4164	3908	2552	794	1350	2040	2057	2886	2918
14-Pentadecenoic acid	4952	3551	6346	3809	4657	9561	6439	3778	5547	4807	6407	4929	8431	10658	9305	4802	6469	9385	9131	8335	7446	5673	8540	6313	5666	6500	6731	5447	5900	5921	4658	5525	7923	7359	4641	6231	6583	10189	8586	7490	7085	7641	7481	7656	8378	4433	5274	4603		5160	5569	4025	4734	3234	5019	5602	6992	4381	3391	4800	7491	7491	7491	7491	7264	7930	7215	7424	4635	4867	5259	5839	6523	8827
10-Pentadecenoic acid	1269	915	1421	2518	4993	3453	1627	1407	1642	2799	2397	3510	3247	3949	4141	1677	1997	3405	2757	2435	2758	8441	7480	10115	2841	2944	10833	4046	6392	5743	3371	4893	5529	4206	3564	4292	3792	4163	3631	5352	3880	4690	2875	2967	3730	3890	4976	4631		1275	1033	865	880	609	1166	855	1253	1063	724	949	3684	3684	3684	3684	3892	3720	4137	3807	1302	1552	1968	2244	2606	3991
Palmitoleic acid	50893	46018	37037	126433	253433	138763	57935	61346	99017	222838	461450	461115	273077	317845	350113	73163	73944	125134	261702	200938	277956	212982	217793	201683	456361	442822	7201292	163188	379364	331761	674292	988845	1099561	218440	209322	262515	501309	488684	423580	252292	173374	186655	353571	417051	638897	134038	203661	215759	103	23773	21934	10355	18202	15414	15709	17363	17266	15263	8077	14798	325017	325017	325017	325017	325107	308414	289380	331317	84929	119524	197393	240084	280839	331901
10Z-Heptadecenoic acid	17853	17404	12202	15179	22366	21071	19937	16686	24121	20758	30142	30953	107490	114117	118977	34585	39172	57166	89773	84519	119198	57401	78461	59439	153741	139955	77509	62684	137870	111817	203188	276858	312204	118988	103067	140485	227258	192268	182644	77027	51450	65132	167822	235830	238265	41712	52482	49632	1210	8820	11885	6631	11444	8105	9304	9611	9260	7918	5146	9946	90776	90776	90776	90776	90196	93039	92992	96867	30724	39796	57795	68189	83984	90376
alpha-Linolenic acid	27006	18028	16922	3495	4582	5487	27933	22395	37632	7262	5353	13539	2836826	3166269	3268394	115233	200061	120787	2050127	1764980	2299613	186572	171690	291765	474866	452331	1980776	10814	33526	16885	693786	930955	950599	28630	26838	41012	440906	479868	363171	54708	28088	44292	314514	382024	347991	47935	42854	30673		2880	2768	2260	3817	2306	1801	2446	2490	3713	1383	1902	563564	563564	563564	563564	563715	559351	555340	578447	104358	151354	263849	326993	399264	446056
Linoleic acid	610107	756871	481171	75431	72939	77249	902572	806892	1478780	83406	98405	712762	9997159	9448839	10233973	613079	840235	1085167	8400369	8177483	11330031	1465099	1374384	1568834	11043170	11050562	10756322	651820	1332057	948683	14035000	16442401	18888580	1808948	1953721	2195118	6464239	4756547	4396520	738768	341762	452294	3536289	3938955	4834111	500800	525157	382485		57748	95807	62736	149931	47769	44132	52235	50332	50440	30428	57602	4529584	4529584	4529584	4529584	4292975	4363787	4478774	4675985	1377158	1929140	2802390	3216994	3712124	4130364
Oleic acid	1048852	1113584	593233	826814	577029	380811	1292969	1599641	2133244	1314879	1560934	1459095	12295805	12047652	11114945	3403197	3460596	5020295	8452289	8728918	16271767	3507634	2674188	2154857	10982412	10138879	827152	1377095	3997947	3608123	14132678	19838348	20370514	2868580	2650240	3340496	17805685	9575311	9741934	2489862	1699736	2099861	6319703	7851639	16690199	941004	1760716	2035904	7695	157316	212895	98650	311484	104504	129243	187251	167029	166185	87675	203500	5237881	5237881	5237881	5237881	5736380	5475955	5841169	5325711	2704373	3062878	4154271	4325704	4528014	5081452
Nonadeca-10Z-enoic acid	4791	5716	2195	5655	4132	3185	4285	4085	7873	8486	18787	14491	49427	52465	48310	22270	33216	32612	36017	38581	76309	24861	21682	26361	23778	29173	48853	8025	19945	16064	38288	49478	57417	16195	15042	21662	67810	48144	50076	16869	7155	10255	43351	64279	63812	6784	8755	8080		689	863	694	1034	754	444	1036	680	667	490	949	24164	24164	24164	24164	28497	25131	26105	28223	7130	8990	16911	17145	20262	24299
Eicosapentaenoic acid	2352	3423	3426	2646	2432	1859	2582	2387	2481	1751	2052	2549	2419	2615	2309	2744	7498	2485	3212	3359	2307	2422	2433	2555	2284	2260		2311	2272	2511	2207	2410	2271	2717	2642	2526	2054	2899	2360	2647	2418	3087	2960	2596	2124	2932	2476	2747	25	2503	2817	2197	2415	2382	2643	2542	849	2365	2640	1982	2834	2834	2834	2834	2681	2792	2832	2565	2681	2403	2362	2365	2499	1622
Arachidonic acid	11430	10840	10103	3025	1817	1545	21074	20294	27711	3091	3625	6316	30987	31692	36055	4932	6081	8841	21275	22461	27906	18086	18103	20117	34872	32483	409424	1578	5331	3744	47690	72476	70374	4594	4233	5277	32546	34510	31899	44723	27380	34597	26250	27407	34013	37234	46697	39698		2668	2477	956	2143	2731	1840	2911	2529	1445	1104	2203	22138	22138	22138	22138	20988	23202	19838	22426	9070	9997	12544	15319	16246	18454
Eicosatrienoic acid	9735	8268	6292	2294	2181	2162	11921	12259	16387	4598	5943	8435	35380	30149	29783	13261	14749	15136	22160	20082	28257	15408	14641	15213	18771	19888	604820	3187	7744	5901	28762	41316	40804	8354	7526	10962	41498	42132	37788	20449	11038	16468	31139	35442	48053	9693	14420	11967		708	582	791	641	326	484	587	501	509	377	665	18118	18118	18118	18118	17138	17779	17583	18089	5085	5654	9635	11891	12795	15091
Eicosadienoic acid	6762	4624	2849	5294	3160	2356	7983	8803	11680	11242	12405	11248	15349	16470	16026	9958	9006	14962	11540	9275	17956	9808	7554	6126	7159	10634	36019	2095	8931	6632	6960	11039	14249	4353	3605	6421	22534	14419	22378	8786	5955	8537	9019	9571	23083	3289	6138	6715		77		59	32	28	31					25	9376	9376	9376	9376	11401	10776	12326	9914	3805	5084	8634	8026	7451	8844
Eicosenoic acid	154902	150357	84252	1160739	699791	637486	137920	148532	288669	1405683	1723602	1333808	1179481	1070315	1022152	917760	1512999	1128767	886074	1177040	1818443	793598	588325	577846	342940	526863	1430524	296337	851016	696806	556836	658799	874205	359478	316582	485444	1059976	757463	912827	519519	334701	351841	658208	851785	1133090	261547	427121	355911	16	8645	7514	5557	7711	5259	4223	8045	5454	8050	3864	6916	742276	742276	742276	742276	992243	796337	740435	846566	285134	346374	336014	601602	628625	713887
Docosahexaenoic acid	1440	1358	1370	268	97	101	2843	2199	3808	348	348	386	8725	12039	14114	1310	1222	3236	8122	7730	7932	911	962	1419	4912	5871	351130	286	914	592	8585	12495	15809	904	947	1085	27882	38546	27401	16860	10332	13542	27909	39154	40283	17564	18545	17194		335	199	136	107	227	183	432	145	225	77	156	8971	8971	8971	8971	8774	8525	8383	8940	2660	3353	4718	6384	7808	8948
4,7,10,13,16-Docosapentaenoic acid	813	864	569				1070	1133	1835	26	62	127	3370	3890	3638	786	702	1525	1885	2411	2932	506	648	221	2270	3139	45730	115	782	544	3928	4278	4007	834	694	1094	6613	7392	7427	3452	1594	3184	4902	5995	10148	1447	2327	1892					48			24		36			2308	2308	2308	2308	2140	1934	2170	1962	712	735	1410	1477	1611	2091
Adrenic acid	1908	2177	1382	606	499	467	2926	2997	5259	1190	1105	1141	12443	12126	17387	7294	8506	12914	7958	6469	12545	5732	4237	5812	3087	3831	29782	1071	2170	1873	5856	9158	10124	4333	2959	4889	33108	33424	26186	14812	7396	10345	23226	24125	36785	5931	8056	7244	553	772	588	349	652	703	768	739	311	516	601	564	7653	7653	7653	7653	8128	6800	8232	8840	2495	3110	3981	4923	5390	6242
cis-Erucic acid	50072	32488	55352	82148	29615	30916	37048	42746	97326	87768	91386	73470	491246	383998	442912	447012	1166174	613879	393337	490363	784445	400671	195181	384864	67671	114163	92018	58474	124256	129652	151414	152814	224347	97189	75769	181583	343169	271534	400477	235852	180171	158430	244990	340542	383933	168506	220109	202010		4929	2909	1707	2116	2973	1535	3117	2536	2902	2756	1787	210995	210995	210995	210995	310400	251984	251968	246897	91428	109104	95933	197060	197296	239234
Nervonic acid	88454	16689	26238	52416	12309	30427	40446	43512	86934	72218	35581	42903	169536	69437	85051	77945	344883	143828	85806	96908	222635	132676	35868	80215	62698	104498	216224	41835	118168	62414	105246	75178	131581	34616	21563	108165	185222	78157	221981	109260	156884	114764	112189	245204	159258	114741	104439	121807		1724	1346	755	1409	1471	1190	1688	1403	1158	414	1417	113909	113909	113909	113909	114999	105011	110214	115101	66101	74086	144189	108836	89359	93286
11-Methyllauric acid	3885	3974	4313	4285	4778	3272	4253	4234	4773	3889	4575	4678	10956	11018	12073	15795	19470	23868	8535	8703	9945	13251	12414	12931	6660	6631	63232	22287	33474	32282	8905	11035	11390	20460	19299	21204	18495	18695	15730	17479	13395	14867	14164	15268	17905	10544	11534	10064	307	3307	2858	2472	3452	3118	3313	3361	2995	3061	2297	3011	11488	11488	11488	11488	11788	11934	11541	11421	4518	5583	7047	8411	9470	9872
Xi-17-Methyloctadecanoic acid	13523	8335	12630	6957	7377	6115	9461	8291	10940	10143	7761	8964	35242	35121	33746	36611	80298	59139	30899	29439	46508	38214	21306	52617	13454	25961	27870	13328	21607	15727	21423	23498	30683	29159	31279	39384	23222	23658	27422	24434	24696	18963	28281	33245	25764	33384	21646	17016	149	2886	2706	2358	2835	3272	2795	3776	3270	2428	2845	3605	25126	25126	25126	25126	24452	22698	26436	25246	8920	9199	3048	15007	15415	17788
Azelaic acid	25389	29076	28681	16534	22462	17234	27145	19268	20105	15134	20244	20918	119717	193187	231194	109036	98858	201785	169528	218978	101588	107051	115296	155676	29960	44069	158217	59986	44294	36701	38770	37614	54735	52287	98503	111747	191245	302875	227679	126441	156026	203534	257660	241124	167707	507676	123689	151758	33231	16673	12167	23809	16131	16581	18048	24687	13918	20885	20362	15221	97688	97688	97688	97688	94122	100698	98955	92327	93155	66064	77043	75142	76907	82672
Sebacic acid	23156	22444	24442	22020	21417	22230	22366	23941	22506	21834	21984	21934	24998	37388	39728	47323	40401	45603	34992	38364	35588	35487	38245	38705	24070	24429	39585	25678	25256	26648	30211	21047	29064	28340	33916	35159	53766	55803	56258	50853	54128	53193	49018	50026	45132	74788	50953	50942	3523	21875	21916	21397	23497	21698	21754	21674	22367	20974	20618	22447	29703	29703	29703	29703	29856	37439	30518	29174	27160	25753	27479	28081	28878	30492
Undecanedioic acid	29966	30089	31620	28829	30830	30326	30289	28997	29463	30024	30883	30351	36001	39024	39784	35822	34131	39897	37473	43446	32705	34783	36963	38346	31060	32520	50348	38938	37123	36177	32419	31195	35127	38540	50565	51181	39280	46010	46422	39669	48247	48295	42812	43122	39731	72325	40231	45167	2229	28672	26672	29106	28688	30150	30418	30685	27640	30647	30598	28082	34914	34914	34914	34914	35608	39430	34443	35070	34991	33657	34635	33593	33621	35963
Dodecanedioic acid	2231708	2234428	2030219	1692941	2107514	2224083	2230745	1560427	1650860	1791316	1907776	2121773	4224417	5907967	6300699	4752411	4055694	7234263	5824423	5031182	3266434	4435363	4786638	6365377	1679373	2485579	4071993	2739396	1801553	2132837	1711158	1751535	2350961	2875634	3704652	3768990	5011772	7927599	6706263	7423665	5665412	11489159	7312349	7325083	4884340	18573270	6718485	8157966	1739731	1771124	1273086	2150266	1518368	1879543	1955275	2070406	1451819	1989929	2289038	1399923	3932566	3932566	3932566	3932566	3936810	3959274	3869992	3754149	3271278	2966459	3670345	3564011	3615629	7492519
Tetradecanedioic acid	36279	33261	33298	35451	39045	38437	35758	36385	32992	36232	37413	37159	41595	44318	42239	41014	41359	47408	39681	42258	38357	40932	41486	37812	42663	45667	78598	42947	48491	44112	44431	50229	47454	55348	56068	57402	37484	39257	43530	46225	47332	49296	39520	36890	42172	42578	41941	40931	2509	33046	32482	33488	36121	33514	33967	33789	33219	40605	34032	35177	42395	42395	42395	42395	41628	43515	38892	41254	33110	30953	25549	31058	35999	38394
Hexadecanedioic acid	27457	26077	25122	31822	29675	28182	27983	27846	28146	33391	34891	31313	38815	37311	36456	50404	48574	56982	34679	38770	34291	39939	42410	38965	36472	36593	71024	74422	85370	80078	43399	50531	47048	121764	119916	118415	49791	53709	49586	60851	62168	62070	50787	48496	53867	61256	60247	55367	2050	24284	21691	22116	25069	24710	23437	26382	23488	27458	23794	26666	47646	47646	47646	47646	47751	49607	45118	47597	28001	29930	35929	37999	39063	42036
Eicosanedioic acid	3497	3416	3697	3966	6015	3240	3241	3698	3272	3348	3932	3261	10824	11493	11822	8779	12908	14690	9965	14467	10539	8254	7392	9467	5340	5355	30269	7143	10090	7515	6246	8363	7952	10357	8385	12075	9653	10738	8372	15526	11110	12784	9243	9205	10643	14988	12985	11595	152	2615	2699	2824	3170	2641	2968	2493	2772	3134	3414	2544	7931	7931	7931	7931	7682	7563	7357	7980	3647	4353	5888	5985	6116	7233
3-Hydroxyoctanoic acid	1534	1443	2618	18677	14105	12684	1851	1635	1654	22726	21007	21028	1774	1597	1612	7515	8951	10386	1650	1688	1408	13734	14290	14048	1621	1663	2505	7402	8199	9491	1806	1578	1902	8816	7973	9108	967	1212	1563	1839	3104	2229	1185	1056	1472	2895	3381	2957	860	1251	1473	1101	1771	1250	1287	1477	1492	1421	1086	1659	5751	5751	5751	5751	5754	6173	5632	5704	1766	1906	2611	3761	4182	4770
3-Hydroxydecanoic acid	1540	1498	1780	104151	78735	83991	1863	1764	1703	77045	66977	82129	2754	2850	2673	43544	44557	61275	2641	2549	2381	53507	49148	48707	1681	1772	3713	5872	7706	7060	1856	1832	1890	5753	5482	5897	1747	1789	2091	1867	2291	2483	1762	1612	1924	2043	2205	2238	668	1601	1487	1561	1736	1784	1803	1664	1850	1754	1702	1659	17135	17135	17135	17135	16886	17323	17392	16401	4216	5801	8767	11198	13074	14819
2-Hydroxymyristic acid	14196	14645	13886	9815	11187	7581	15229	15092	16409	9831	9695	9642	27492	26321	30891	11318	14661	18279	24031	23711	24839	14055	13208	14881	34008	33478	75952	8466	11752	11132	44382	64411	57901	12896	11529	15288	60514	68559	58232	23280	18221	18000	54444	56293	62213	15239	16644	14798	628	7280	6625	5948	7543	6992	6784	7660	6805	7750	5817	7148	24732	24732	24732	24732	24954	24820	23618	24489	9409	11989	15587	17250	19727	22375
Juniperic acid	1612886	1785366	1844144	1319410	1321099	1233010	1810510	1744049	1777071	1392312	1384976	1160110	2527061	2405013	2125356	2239013	2270053	3016005	2100734	1920311	1942260	2470764	2238655	2380902	2177390	2502870	3431906	1342724	1948457	1363261	2838696	3202668	3094960	2338189	2208449	2524190	1848257	2304739	2559767	2069561	1881721	2029100	2589757	2377016	2415748	1784829	1772441	1788454	1521362	1328558	1318585	1315877	1609650	1529381	1425493	1577175	1432784	2049774	1491111	1515803	2036813	2036813	2036813	2036813	1753311	2152518	1971834	2272142	1993558	1663543	1718152	1684855	1570034	1925193
2-Hydroxy palmitic acid	938063	883910	925507	220833	353733	318327	1030669	1052867	1396444	334831	361921	598487	1802989	1710170	1985661	323998	503949	658075	1463046	1209026	1556190	589142	449214	796521	1876643	1759216	1535756	205957	261506	217189	2830595	3722780	3528592	727439	520383	819666	3010229	3423885	2755457	1453146	724098	988030	2903783	2845132	2902172	1082642	1068976	838371	2721	43385	41768	36293	43962	38642	40584	44453	40042	42544	37260	40676	1209874	1209874	1209874	1209874	1236988	1200062	1237449	1230241	273132	384678	647287	803951	978743	1116307
2-Hydroxyoleic acid	799407	677148	690575	730440	607742	542914	804470	695330	964459	718880	889721	765079	4165130	4421451	4403464	2396419	3071227	3827770	3222086	3209552	3930646	2183313	1901867	2338718	2346324	2321422	4516028	803292	1368957	1154168	3201493	5176910	4586728	1728807	1575303	1948589	4137961	3864198	3646574	2547485	1857791	1969440	3225897	3615047	4130860	1131003	1331569	1123139	598241	621161	513146	480639	567644	571510	545223	692140	573044	662036	493353	593379	2646802	2646802	2646802	2646802	2704910	2516535	2400673	2861770	959750	1141069	1581041	1894416	2140574	2377988
2-Hydroxystearic acid	121774	99344	101911	57935	83593	63575	114916	115436	152620	70565	82964	99184	951999	893732	1116617	338398	594764	920991	674982	572295	819146	467445	315530	643462	444897	449716	1054946	125011	198046	150022	762202	1244058	1130972	571127	374500	765061	1763028	1822126	1448420	1105967	440732	671582	1444028	1502112	1602620	681799	644616	470215	2092	11861	11716	10990	13081	11199	11079	14715	10493	12374	11806	12355	549386	549386	549386	549386	574716	589552	556075	578802	81158	115183	245844	316568	408407	571654
Levulinic acid	47450	38903	54479	39735	35507	43691	41068	37244	48099	44670	44045	37886	47262	42639	46018	25923	28435	30203	38999	45844	39373	27004	27212	28059	33864	39185	25977	33095	30382	24194	43871	46472	44482	27851	28546	32395	56073	51472	48548	26906	28799	25059	56126	50567	43274	33275	28202	23368	14719	32562	29346	26654	33393	28193	27348	29842	25456	30677	26285	27386	41780	41780	41780	41780	43933	43366	38914	44061	18589	18239	22322	25568	30406	38267
3-Oxooctadecanoic acid	638309	517452	519413	526305	454819	474313	607679	589601	527068	530680	537740	561033	1048963	1197661	1273330	705976	805880	962217	1013376	1114510	1181958	739057	662586	833384	843015	804129	1500093	511145	616010	556762	943693	1074590	742529	711956	688229	775544	818876	905661	962801	546696	555098	660051	931407	983609	913622	545491	527450	568184	511987	459119	472216	470162	519949	475915	525628	525785	502408	548692	459186	532435	749792	749792	749792	749792	683876	682634	740184	719025	478070	562485	606401	621126	607578	732748
12,13-DiHOME	38397	28215	28718	32461	29073	28198	31586	29710	33134	33360	41559	40298	183772	199113	196071	140094	145838	196510	149448	150983	141251	140741	151483	142562	114161	125106	129826	84521	112260	101175	180428	200736	209798	184644	179962	188408	68616	68707	65826	64064	63778	70400	57475	54958	61911	48559	51978	49218	9434	18623	17676	16296	18790	19521	18433	19506	18002	19446	15977	18870	104396	104396	104396	104396	102600	105941	103277	102825	31728	43247	61239	69845	78820	87627
9,10-DiHOME	26552	18746	18879	28451	26432	26618	22443	21219	25133	28576	38477	35370	131695	148912	140023	102508	102113	133308	96555	101293	95227	67714	82268	65681	60705	62826	63166	27133	37763	36627	97905	108660	117336	58803	56190	58411	54677	53664	50138	49046	46911	50465	43361	40957	48325	34962	39584	34727	5705	6665	6252	5518	7075	8148	8696	8799	8121	8550	6944	7994	61446	61446	61446	61446	61672	61856	59309	59786	20979	23752	34897	40863	46587	52842
13-HODE	55171	17037	18452	14604	16422	20037	23435	20156	22785	29980	27560	28986	762555	852913	866014	198271	209796	304958	623944	574977	600082	216177	246759	229394	355299	382191	772799	59840	92994	74551	598170	688976	837909	108109	93957	127351	99875	101509	89158	40470	34608	35236	74038	70593	82507	25992	28294	23708	32503	9352	8257	7621	11369	8534	8435	10913	10714	8855	6185	9639	225645	225645	225645	225645	223351	229930	225146	223476	52686	74998	122362	150871	174457	194344
13-HpODE	1843	1742	1774	1802	1957	1623	1834	2067	1876	1553	1977	1654	3246	2771	2956	2461	2702	2607	3074	2943	2766	2420	2236	1966	3307	3569	4689	2449	3186	2725	4141	5462	4909	3113	3009	3776	3853	3837	3595	2795	2863	2654	3489	3152	3730	2322	2764	2330	357	1864	1523	1365	1905	1618	1594	1657	1377	1910	1545	1901	2542	2542	2542	2542	2411	3099	2654	2349	1805	1527	2095	2360	2215	2257
5-HETE	23263	47000	34165	14906	24301	17194	42612	36572	35970	18808	22381	45480	80683	67094	58881	30966	60399	79367	72165	72919	75035	38102	43363	34568	62795	45396	173682	40046	51713	27900	130375	151896	97741	51845	50229	35831	121836	134116	152054	55269	68856	34905	95053	104730	113831	39551	24204	21263	20046	19237	17219	22903	7259	18284	19523	30625	9540	30382	17508	15333	54981	54981	54981	54981	57275	56598	53623	54265	41530	28975	44064	54605	59328	59604
20-Hydroxy-LTB4													91824	86708	96851	91281	87526	116400	52826	55827	47156	66590	77810	80859	5964		11077		7032		9695	11383	13392	5615	16426		108697	116147	104634	94403	90547	82827	117457	99756	79674	99205	97661	98143													41586	41586	41586	41586	41414	43721	45407	41104		8813	21011	23615	26022	26702
20-Carboxy-LTB4	3743	2825	3187	2306	1878	2437	3250	3102	4097	3286	2319	2460	67504	57180	51733	38636	45941	59432	37240	35383	29896	40339	38858	35542	39126	43339	33160	33474	43024	39401	64726	91755	82077	83479	79557	84462	123431	152959	131138	116150	121462	137445	125641	114133	121009	123023	110140	111255	93	36	205		4	3	9	19			8		58704	58704	58704	58704	58528	53905	57599	58760	12768	21909	35839	35862	41611	45654
Palmitoyl-EA	36237	12828	13048	66646	68992	25932	25758	17878	30091	51307	72200	45845	92552	84042	70693	179147	51303	53367	219947	76111	76586	22689	37700	21274	60545	49998	921749	9618	32930	37801	64726	97350	98423	16730	16726	25781	33996	18802	42651	39904	33320	36468	13225	50596	41008	12312	22420	24214	11676	30321	17817	5606	10491	11782	13144	23242	10352	27748	11627	7895	42571	42571	42571	42571	39381	49230	32262	45432	15377	22094	19830	33517	31841	35558
Phytanic acid	7531	5666	7125	6256	3589	4614	5891	5642	10000	8820	6594	5671	31569	23648	28007	38506	86095	54196	22432	29398	46311	24002	14418	29566	8966	16767	9086	7956	14864	13674	17069	17884	28375	19341	20116	27741	36982	32406	37196	33422	28636	25979	35211	44948	35683	33583	27182	27480	1760	3264	2694	2649	2378	4253	2585	4295	2260	3190	2891	3171	21842	21842	21842	21842	31350	19435	23040	25077	10487	10582	5634	17440	17299	19476
9-cis-Retinoic acid	37266	38004	36516	34586	35008	33723	35696	33682	35370	44926	36379	34457	43392	41365	59463	40475	53393	46359	50823	70988	39890	39640	39762	41593	33668	34593	136401	34605	36901	35308	32867	37689	38984	36206	35460	40568	36511	41685	35096	34410	33699	39803	37276	38273	34446	38610	34720	42372	21	35204	69099	34901	31473	33913	35404	35986	38737	32421	36922	31127	37951	37951	37951	37951	38552	38390	54648	39094	34649	36248	38226	37309	36943	36643
Carnosol	2728	2387	3985	1839	736	1519	3232	2832	4794	2735	1934	2224	2664	3292	4469	717	2497	2592	1926	1242	1483	808	870	889	5142	4850	12956	1430	2836	2028	7214	10149	10334	6688	5957	8751	11568	13418	12165	19324	11737	15768	9830	9130	9560	15428	15948	13942	61		38				6			38		27	4680	4680	4680	4680	4729	5139	4923	4682	411	869	2028	2011	2559	3368
Dehydrolithocholic acid	241561	318764	245521	382233	264008	142951	354483	293333	393259	12305	24045	30518	539287	574776	637805	151031	170741	199710	607901	515203	606426	35794	40447	53763	318711	317231	193540	64603	97628	101753	288504	378242	353697	100163	90307	111665	1513064	1760698	1438325	994552	693397	965153	960039	945262	1129566	598023	544813	424753		185	32	71		40	38	36	31	34			488929	488929	488929	488929	467719	479974	511722	482899	118603	169189	270541	336329	384194	405471
Lithocholic acid	648241	957617	796337	335465	417874	352477	1442813	1356857	1792043	32218	41088	193624	3064763	3382648	3725961	1053562	1350349	1636565	2553544	2298844	2797225	306171	329326	468090	3411313	3200485	1777798	1004901	1703341	1657229	4540425	5849849	5716357	3459969	3131349	3962629	9631141	9558412	8945015	10238722	7265681	8741780	7723135	8158190	9799794	7545115	8735579	7928970		1051	1398	1090	1679	1233	1830	1581	2193	1828	781	1158	4094575	4094575	4094575	4094575	4156209	4072664	4102382	3983560	965902	1477678	2370901	2924798	3255773	3415166
Isoallolithocholic acid	13690	19435	14549	12085	7353	7633	27777	26768	35603	2770	5483	6185	68070	73514	80990	48232	62519	86229	54010	50911	61780	7614	11974	9985	55543	56551	25503	39473	81086	63366	86549	121511	120964	138269	113932	175101	512275	515522	422316	390185	216450	299676	365852	400253	526551	266391	333657	273501													127826	127826	127826	127826	129438	128847	129074	127186	26133	39451	64319	83393	97154	111155
Isolithocholic acid	115871	193878	126846	20817	21407	20762	112836	108756	135579	2464	2891	8557	545806	601624	632425	100242	155526	158560	193070	190850	237675	8921	9398	10125	387410	378543	191287	112455	219329	175005	304821	433666	433562	141662	132937	171836	2242224	2274009	1958777	1192033	751839	907130	863403	921382	1203363	238731	303964	295193	1	39	63		33	122			55				321168	321168	321168	321168	324254	322797	322704	324861	100052	142226	203339	257099	276884	304052
Chenodeoxycholic acid	7369	7673	6947	4665	7179	7208	9458	7775	10535	5364	5942	7138	30009	32113	33139	23358	31911	42044	23174	21663	23711	16357	19764	17711	22473	23530	71995	8215	13011	12541	26895	31478	33601	18806	18431	20900	35660	37554	31690	75441	65321	68712	26279	27300	30559	27418	33225	30326	14993	947	596	549	793	811	752	872	807	811	367	710	22122	22122	22122	22122	22988	21743	20303	21862	5241	7426	12168	15336	17143	19630
Deoxycholic acid	820854	766145	814360	184514	129483	191141	1080383	832033	1029980	24253	33744	42415	1104420	1234924	1213363	96287	115026	178262	686735	577904	628219	70992	85688	98314	8657920	8879646	6431120	707294	946738	911485	13990004	14949655	15464471	1437047	1491633	1526135	18568536	20310089	18683873	12119170	12811252	12494621	16021675	16547588	19005953	10700591	11692654	11693662	31578	8147	8065	6967	7564	8516	8297	8576	8267	8621	6476	7540	6916930	6916930	6916930	6916930	6919006	6837559	6871609	6918784	1735300	2446595	4100220	4814781	5503880	5969654
Hyodeoxycholic acid or Ursodeoxycholic acid	377708	365667	378890	438634	374611	423053	419884	339431	405244	214238	460100	338461	914440	1026076	969801	1284035	1395974	1833371	658708	600885	581705	836827	1012660	1009995	1336514	1397104	1179719	925492	17216	19180	2119323	2327500	2474295	1890749	1823671	1883622	2368147	2517246	2509585	4530794	4445831	4655499	2006495	1965962	2050941	2648699	2804435	2645102													1453378	1453378	1453378	1453378	1419389	1497230	1428647	1445582	341865	482732	800106	972851	1078679	1196750
7-Ketodeoxycholic acid	2323	2368	2533	2702	518	399	2635	2633	3335	716	2161	188	10899	12426	11573	24618	24128	24996	8434	7616	7054	10767	12287	12271	11744	12555	29589	3926	5936	5356	20790	20458	23645	7711	7740	7624	35468	36453	33706	28472	30296	31538	24286	22530	24416	8040	10850	9272													11888	11888	11888	11888	11240	13195	11342	11859	2196	3171	5556	7464	8862	9677
alpha-Muricholic acid	720	767	663	1923	3867	3845	882	857	1069	2324	3468	5831	18303	22262	20635	26831	28664	36448	12671	12967	11874	31442	32273	33328	2607	2598	7828	4943	6410	5977	4969	5057	5653	9261	9809	9525	10064	11035	10667	23626	23475	25910	9484	8496	9453	13977	14991	14261													10837	10837	10837	10837	10721	10820	11107	10116	2280	3200	4976	7224	7923	8710
Cholic acid	14659	15379	14485	14936	13408	15259	17737	14021	19085	11815	17509	14300	45302	49282	48456	107527	110046	142401	30640	30838	29607	70858	78981	74699	65044	71754	769755	21053	31262	33094	97610	100929	107890	54571	52912	51358	150391	149450	138237	175701	178893	186349	109470	117711	123394	113969	130238	119841		250	93	71	162	142	158	262	159	181	58	81	67496	67496	67496	67496	66942	70530	63802	66198	15744	22128	37795	46782	53028	59194
Glycolithocholic acid													9516	10563	10984						6822				43209	47768	42989		5464		57190	97677	95853	13625		17155	72550	86368	62582				76857	69151	68698																12645	12645	12645	12645	12273	14267	12964	12753		1633	3000	8964	5667	11939
Glycochenodeoxycholic acid	1400	1247	1389		138		1388	1976	3294	72	1	144	7173	7223	8893	525	1054	974	6008	5833	7533	184	2121	336	6097	4569	8303	393	833	301	7835	14197	10488	1631	885	2791	5678	8380	7781	1986	569	758	35266	49752	7907	1009	1169	793				98	52	60							2723	2723	2723	2723	2640	2543	2655	2833	706	663	1478	1687	2261	2373
Glycodeoxycholic acid	1820	1536	1881		141	76	2267	2137	3416	57			1388	1210	1795	6	7	17	1082	856	915	1	358	4	5690	5110	11298	22	62	9	9772	13113	13463	170	259	282	25430	31027	26079	2955	870	1158	90879	110068	26915	2415	1647	939									37				3641	3641	3641	3641	3621	3252	4065	3768	563	1303	2406	2789	3603	4227
Glycocholic acid	4108	3773	4508	1	159	569	5078	3581	5877			78	5860	7187	8216	918	665	569	6580	5398	5926	274	715	259	7780	8437	17864	63	177	80	5447	6707	7167	543	895	829	3913	5594	4586	1355	479	213	16041	34751	3965	537	569	140		48	50	179	137		472	425	315	122		41	1931	1931	1931	1931	2168	1917	2324	2297	91	580	1116	1305	1514	2064
Taurodeoxycholic acid	64						71	60	52				21	15	33	88	24	80	202		70		85	13	573	341	4280		62	276	700	1017	597	132	184	185	10290	19582	12308	1015	512	1246	58385	74373	22567	655	603	385						44	49	58			24		1186	1186	1186	1186	1179	1215	1122	1187				646	1055	1036
Taurochenodeoxycholic acid	76	58			86			401	118				753	2030	2012	246		318	1242	3299	1472	453	970	204	1807	1012	449	170	133	172	1440	2587	3020	858	798	699	5528	10364	7344	785	288	351	35956	52126	8781	865	747	476					50	78						45	1156	1156	1156	1156	1365	1200	1202	1124		118	102	693	1055	1470
Taurocholic acid	102	74	336				183	145					728	2849	3361	77	186	176	2385	1610	2344	97		73	3257	3095	259	90		61	2939	824	2156	76		268	774	2378	2145	189	124	338	6963	14928	1110	102	96	64						50		44		67			537	537	537	537	550	562	571	537	11	54	216	70	176	403
Dehydroepiandrosterone sulfate	47448	47783	48425	7839	10274	8175	49184	45612	54741	8728	10813	8454	566	935	799	157	125	166	725	1418	631	82	17815	111	51199	52459	8842	708	600	512	85056	73062	94000	962	880	964	1036	907	656	460	322	350	732	817	725	432	813	472	25	209	109	1		150	66	135	283	43	95		13399	13399	13399	13399	14667	14562	13060	10257	1017	1840	6090	9190	9519	11291
Gingerol	68193	87809	76323	45951	52788	52266	57187	58661	47620	59816	54500	58523	66414	59837	45931	55425	55386	57450	72143	65667	53387	57397	52210	58957	76933	73996	915067	66433	72371	70540	56743	66692	70186	69153	71219	82181	76034	76258	74330	64464	89582	71038	73423	63571	64385	97406	57931	58445	71502	55396	58641	47147	57339	63932	65475	45986	47489	69896	52572	54185	66580	66580	66580	66580	66864	71329	64834	63868	64148	96874	127460	135357	152340	154011
Ribothymidine	156470	172077	175511	13912	16706	21248	147963	86807	94161	18548	17473	14781	60343	101284	121980	1614	1469	3427	136267	119424	70001	3488	5060	7385	89494	122479	229218	10708	3639	3604	77010	59270	103461	10206	9295	8679	76542	128882	86321	1870	1706	2796	155326	185917	80367	31277	7064	8566	134	140278	77764	219108	75494	144771	101847	165472	93297	136123	205408	87607	43283	43283	43283	43283	40746	45002	46334	38510	113780	89613	97786	72148	62657	51063
N-Formylmethionine	2		2	851	2552	3846		16		2283	595	932	19	37	24	17	3	36	9	7	22	60	101	367	32	4	142	550	94	216	45	19	22	74	525	579	46	24	11	19	35	19	57	60	46	334	46	42				6			1	7					377	377	377	377	376	400	393	388	256	361	319	260	253	298
N-Acetyltyrosine				122			40						292	217	205	457	239	263	110	255	261	125	82	111	183	216	152	414	642	1247	324	365	753	111	66	94	144	294	166	160	219	433	210	205	282	340	294	662												42	275	275	275	275	269	274	267	287			314		149	114
gamma-CEHC	25383	30504	36027	15043	5897		26723	53914	54325	8566	9518		61767	60714	52190	94204	87650	120014	40793	53079	42918	85753	105388	81183	376014	415433	303413	336447	406535	387751	653507	707720	734398	732202	747491	766099	90113	138634	106330	129263	125094	118911	116299	91910	139920	295925	113101	103342													202226	202226	202226	202226	197613	210771	169492	202975	53068	70002	108948	141655	156686	172207
alpha-CEHC			72					31	50		30		60	26	57	117	88	84	51	95	27	51	78	89	1812	1729	1551	1877	2183	1970	3337	1645	3486	4133	4263	4521	120	112	251	251	207	174	172	97	166	84	150	240	578	24		35	40			32	35	35	10		701	701	701	701	692	738	696	721	170	182	184	311	457	481
Saccharin	28320	26171	27431	22117	18842	17899	29387	26475	37544	21914	22386	23127	4100	3497	3265	1921	2871	2559	3003	3497	2505	2146	1919	1969	1994	1849	7793	696	1080	784	1716	2218	1966	2065	1095	1033	1052	1543	1256	1055	1392	1143	1212	1661	2016	1286	805	1031	1542	927	596	1019	984	496	846	837	751	882	1074	1053	8484	8484	8484	8484	8349	8093	7826	8076	557	1297	2626	4015	4956	5780
L-Urobilin	943467	877233	892413	86828	122764	142296	1108778	929857	1242428	116435	107355	119776	2092992	2305496	2116771	429856	482310	572210	1717194	1725969	1510561	299057	276474	284944	1595548	1711083	1636494	207068	203605	223201	2902285	3128150	3244013	583987	522842	630492	3949977	4362929	3805095	768485	741512	851130	3488102	3313937	4150979	418669	442009	421372		504	209	181	252	448	349	388	690	352	219	425	1225624	1225624	1225624	1225624	1189521	1202834	1235183	1202814	281976	396555	666411	825077	895931	1024706
Phenyllactic acid	13567	20530	15237	32962378	24560295	25533078	11426	9407	20000	28379944	28909996	33088198	103441	113490	115645	334297	967819	889783	66091	73002	59174	1520176	1617085	752709	166322	179770	134963	963363	1388949	1209669	279772	305209	344978	642600	597725	692708	72972	112467	73094	162110	184458	188121	140649	127981	134885	159871	150317	153648	5873	7997	6330	35639	6877	7573	6839	5009	10231	6311	20194	6307	3947982	3947982	3947982	3947982	3955323	4089160	3957716	3875477	614981	904996	1762718	2353418	2796233	3176828
Carboxyibuprofen	185	220	323	121	116	27	153	297	263	231	255	199	59897	88698	102351	65869	60623	106481	73982	70520	49800	58488	63790	91688	262	248	255	211	166	126	143	334	293	146	65	69	730	1089	883	653	725	833	886	727	643	2356	851	3944	835	408	351	114	331	275	362	575	506	285	230	210	16724	16724	16724	16724	16030	19453	16753	15546	12464	11881	14427	14846	15630	16569
Oxypurinol	91937	99525	106204	1209573	1446673	1376275	89626	80775	99413	2018832	1989351	2039626	276739	279660	282773	97373	70680	116163	139491	151452	141084	91036	76685	133990	303028	299710	331546	1226229	1011493	817707	586509	583944	607125	715998	798064	809835	608669	651379	550490	124358	106464	118775	737933	692864	585234	177165	117405	107789	98				14	1	55			7	139	35	480147	480147	480147	480147	479169	476498	467066	478185	223236	324644	372793	442264	473802	506419
Ibuprofen													709	1255	1046	1801	1582	3340	663	560	392	1190	1263	994													463	515	535	341	408	540	325	367	434	314	309	362	24								12				327	327	327	327	295	275	372	319	25	30	131	165	205	245
2-Hydroxyibuprofen													2239	3937	3700	2884	3051	4831	2389	2179	1936	2429	2419	1863		25											191	213	115	136	201	167	133	151	197	133	130	113													816	816	816	816	743	909	814	871	34	48	217	328	382	417
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
Maslinic acid	QI13395	471.3479	12.25	HMDB0002392
Gypsogenin	QI14097	469.3318	12.7
Oleanoic acid/Ursolic acid	QI16843	455.3534	14.44	HMDB0002364
Hederagenin	QI12726	471.3478	11.78	HMDB0253065
Sumaresinolic acid	QI14732	471.348	13.09
Asiatic acid	QI39146	487.3433	9.71
Rotundic acid	QI39350	487.3432	9.86	HMDB0257316
Tormentic acid	QI10800	487.3433	10.24	HMDB0036651
Uncaric acid	QI11344	487.343	10.72
15R-15-methyl PGA2 [iSTD]	QI39367	347.2229	9.87	Internal Standard
15S-15-methyl PGE2 [iSTD]	QI37289	365.2335	8.51	Internal Standard
15S-15-methyl PGE1 [iSTD]	QI37477	367.2491	8.64	Internal Standard
Heptylic acid	QI36632	129.0924	8.03	HMDB0000666
Caprylic acid	QI38218	143.1079	9.13	HMDB0000482
Capric acid	QI11660	171.1394	10.99	HMDB0000511
Lauric acid	QI13934	199.1703	12.62	HMDB0000638
Tridecylic acid	QI15155	213.1863	13.35	HMDB0000910
Myristic acid	QI16275	227.2017	14.05	HMDB0000806
Pentadecylic acid	QI17248	241.2174	14.69	HMDB0000826
Palmitic acid	QI18221	255.233	15.27	HMDB0000220
Margaric acid	QI19444	269.2488	15.82	HMDB0002259
Stearic acid	QI20705	283.2642	16.34	HMDB0000827
Nonadecylic acid	QI21965	297.28	16.9	HMDB0000772
Arachidic acid	QI22977	311.2957	17.5	HMDB0002212
5-Dodecenoic acid	QI12680	197.1551	11.75	HMDB0000529
Myristoleic acid	QI14744	225.1862	13.1	HMDB0002000
14-Pentadecenoic acid	QI15909	239.2018	13.84	NA
10-Pentadecenoic acid	QI15700	239.2018	13.71	NA
Palmitoleic acid	QI16724	253.2175	14.35	HMDB0003229
10Z-Heptadecenoic acid	QI17676	267.2331	14.93	HMDB0060038
alpha-Linolenic acid	QI16162	277.2174	13.99	HMDB0001388
Linoleic acid	QI17214	279.233	14.68	HMDB0000673
Oleic acid	QI18554	281.2487	15.47	HMDB0000207
Nonadeca-10Z-enoic acid	QI19855	295.2643	15.99	HMDB0013622
Eicosapentaenoic acid	QI16044	301.2174	13.93	HMDB0001999
Arachidonic acid	QI16994	303.2331	14.53	HMDB0001043
Eicosatrienoic acid	QI17795	305.2487	15.02	HMDB0002925
Eicosadienoic acid	QI19063	307.2643	15.68	HMDB0005060
Eicosenoic acid	QI20989	309.2801	16.46	HMDB0002231
Docosahexaenoic acid	QI16728	327.2331	14.35	HMDB0002183
4,7,10,13,16-Docosapentaenoic acid	QI17333	329.2487	14.73	HMDB0001976
Adrenic acid	QI18298	331.2644	15.3	HMDB0002226
cis-Erucic acid	QI23065	337.3114	17.56	HMDB0002068
Nervonic acid	QI25179	365.3426	19	HMDB0002368
11-Methyllauric acid	QI14869	213.1863	13.16	NA
Xi-17-Methyloctadecanoic acid	QI21625	297.28	16.74	HMDB0061710
Azelaic acid	QI32250	187.0978	5.27	HMDB0000784
Sebacic acid	QI34060	201.1136	6.53	HMDB0000792
Undecanedioic acid	QI35760	215.1291	7.42	HMDB0000888
Dodecanedioic acid	TF01	229.1445	8.19	HMDB0000623
Tetradecanedioic acid	QI38902	257.1761	9.56	HMDB0000872
Hexadecanedioic acid	QI11604	285.2074	10.95	HMDB0000672
Eicosanedioic acid	QI15469	341.2699	13.54	HMDB0242141
3-Hydroxyoctanoic acid	QI33552	159.1028	6.21	HMDB0001954
3-Hydroxydecanoic acid	QI37358	187.1342	8.55	HMDB0002203
2-Hydroxymyristic acid	QI13736	243.1966	12.48	HMDB0002261
Juniperic acid	TF02	270.22	11.45	HMDB0006294
2-Hydroxy palmitic acid	QI16075	271.2281	13.95	HMDB0031057
2-Hydroxyoleic acid	TF03	297.2435	14.3	NA
2-Hydroxystearic acid	QI18226	299.2592	15.27	HMDB0062549
Levulinic acid	QI7986	115.0404	1.17	HMDB0000720
3-Oxooctadecanoic acid	TF04	297.2435	14.62	HMDB0010736
12,13-DiHOME	QI10890	313.2387	10.32	HMDB0004705
9,10-DiHOME	QI11064	313.2387	10.46	HMDB0004704
13-HODE	QI12751	295.228	11.81	HMDB0004667
13-HpODE	QI12873	311.223	11.89	HMDB0003871
5-HETE	TF05	319.2268	12.44	HMDB0011134
20-Hydroxy-LTB4	TF06	351.2172	7.16	HMDB0001509
20-Carboxy-LTB4	QI34974	365.1972	7.03	HMDB0006059
Palmitoyl-EA	TF07	344.2804	13.69	HMDB0002100
Phytanic acid	QI21556	311.2958	16.72	HMDB0000801
9-cis-Retinoic acid	QI14889	299.2019	13.17	HMDB0002369
Carnosol	QI11775	329.176	11.05	HMDB0002121
Dehydrolithocholic acid	QI14747	373.2749	13.1	NA
Lithocholic acid	QI14302	375.2905	12.85	HMDB0000761
Isoallolithocholic acid	QI13035	375.2907	12.01	HMDB0000713
Isolithocholic acid	QI13337	375.2906	12.22	HMDB0000717
Chenodeoxycholic acid	QI11486	391.2859	10.85	HMDB0000518
Deoxycholic acid	QI11830	391.2856	11.06	HMDB0000626
Hyodeoxycholic acid or Ursodeoxycholic acid	TF08	391.2854	9.48	HMDB0000733
7-Ketodeoxycholic acid	QI37346	405.265	8.54	HMDB0000391
alpha-Muricholic acid	QI37106	407.2808	8.35	HMDB0000506
Cholic acid	QI38505	407.2807	9.31	HMDB0000619
Glycolithocholic acid	TF09	432.3109	11.13	HMDB0000698
Glycochenodeoxycholic acid	QI38639	448.3069	9.41	HMDB0000637
Glycodeoxycholic acid	QI39084	448.3069	9.66	HMDB0000631
Glycocholic acid	QI36908	464.3017	8.22	HMDB0000138
Taurodeoxycholic acid	QI39106	498.2897	9.67	HMDB0000896
Taurochenodeoxycholic acid	QI38491	498.2897	9.29	HMDB0000951
Taurocholic acid	QI36729	514.2843	8.09	HMDB0000036
Dehydroepiandrosterone sulfate	QI37275	367.1588	8.5	HMDB0001032
Gingerol	TF10	321.2071	10.82	HMDB0033615
Ribothymidine	QI7486	257.0782	1.13	HMDB0000884
N-Formylmethionine	QI8856	176.0389	1.36	HMDB0001015
N-Acetyltyrosine	QI8547	222.0774	1.28	HMDB0000866
gamma-CEHC	TF11	247.134	7.73	HMDB0001931
alpha-CEHC	QI37133	277.1446	8.38	HMDB0001518
Saccharin	QI8950	181.9921	1.39	HMDB0029723
L-Urobilin	QI33742	593.3353	6.35	HMDB0240259
Phenyllactic acid	QI29654	165.056	2.91	HMDB0000779
Carboxyibuprofen	QI34548	235.0977	6.78	HMDB0060564
Oxypurinol	QI4103	151.0263	0.83	HMDB0000786
Ibuprofen	QI11119	205.1235	10.5	HMDB0001925
2-Hydroxyibuprofen	QI34182	221.1184	6.59	HMDB0060920
METABOLITES_END
#END