#METABOLOMICS WORKBENCH jravilap_20250815_103924 DATATRACK_ID:6296 STUDY_ID:ST004132 ANALYSIS_ID:AN006849 PROJECT_ID:PR002599
VERSION             	1
CREATED_ON             	August 21, 2025, 10:05 am
#PROJECT
PR:PROJECT_TITLE                 	Portal Vein Enriched Metabolites as Intermediate Regulators of the Gut
PR:PROJECT_TITLE                 	Microbiome in Insulin Resistance
PR:PROJECT_SUMMARY               	Diet and obesity significantly contribute to insulin resistance and type 2
PR:PROJECT_SUMMARY               	diabetes, in part via the gut microbiome. To explore the role of gut-derived
PR:PROJECT_SUMMARY               	metabolites on host metabolism, we assessed portal/peripheral blood metabolites
PR:PROJECT_SUMMARY               	in mice with different risks of obesity/diabetes challenged with high-fat diet
PR:PROJECT_SUMMARY               	(HFD) +/- antibiotics. In diabetes/obesity-prone C57Bl/6J mice, 111 were
PR:PROJECT_SUMMARY               	portally-enriched and 74 were peripherally-enriched, many of which differed in
PR:PROJECT_SUMMARY               	metabolic-syndrome-resistant 129S1/129S6 mice. Vancomycin treatment of HFD-fed
PR:PROJECT_SUMMARY               	C57Bl/6J mice modified the microbiome and portal/peripheral ratio of many
PR:PROJECT_SUMMARY               	metabolites, including upregulating multiple TCA cycle-related metabolites, like
PR:PROJECT_SUMMARY               	mesaconate, in portal blood. Treatment of hepatocytes in vitro with mesaconate
PR:PROJECT_SUMMARY               	and its isomers (itaconate, citraconate) improved insulin signaling and
PR:PROJECT_SUMMARY               	transcriptionally regulated genes involved in gluconeogenesis, fatty acid
PR:PROJECT_SUMMARY               	oxidation and lipogenesis both in vitro and in vivo. Thus, portal vs. peripheral
PR:PROJECT_SUMMARY               	metabolites play important roles in mediating effects of the microbiome on
PR:PROJECT_SUMMARY               	hepatic metabolism and the pathogenesis of HFD-related insulin resistance. This
PR:PROJECT_SUMMARY               	data deposition contains two studies: one assessing the role of diet and the
PR:PROJECT_SUMMARY               	microbiome on portal metabolites, and another estimating the role of genetic
PR:PROJECT_SUMMARY               	background on portal-enriched metabolites.
PR:INSTITUTE                     	Broad Institute of MIT and Harvard
PR:DEPARTMENT                    	Metabolomics Platform
PR:LAST_NAME                     	Kahn
PR:FIRST_NAME                    	Ronald
PR:ADDRESS                       	One Joslin Place, Boston, MA 02215
PR:EMAIL                         	c.ronald.kahn@joslin.harvard.edu
PR:PHONE                         	(617) 309-2635
PR:FUNDING_SOURCE                	R01DK121967, R01DK031036, R01DK128429, P30DK036836 (to Joslin Diabetes Center),
PR:FUNDING_SOURCE                	the Mary K. Iacocca Professorship (to C.R.K), and the FAPESP Process No.:
PR:FUNDING_SOURCE                	2022/05957-0
PR:PROJECT_COMMENTS              	Two part study (Part 1)
PR:CONTRIBUTORS                  	Vitor Rosetto Muñoz, Francois Moreau, Marion Soto, Loc Duyen Pham, Jimmy Zhong,
PR:CONTRIBUTORS                  	Sam Zimmerman, Bruna B. Brandao, Khyati Girdhar, Julian Avila, Hui Pan, Jonathan
PR:CONTRIBUTORS                  	Dreyfuss, Emrah Altindis, Aleksandar Kostic, Clary B. Clish, C. Ronald Kahn
#STUDY
ST:STUDY_TITLE                   	Metabolite profiling of portal plasma, cardiac puncture plasma, and cecal
ST:STUDY_TITLE                   	contents of 129 T, 129 J, C57Bl6 mice.
ST:STUDY_SUMMARY                 	This study compared portal and cardiac blood metabolomes in B6J, 129J, and 129T
ST:STUDY_SUMMARY                 	mice on a high-fat diet to integrate host genetic effects, gut microbiome
ST:STUDY_SUMMARY                 	profiles, and portal metabolite enrichment. While 27 metabolites were
ST:STUDY_SUMMARY                 	consistently enriched in portal blood and 24 in cardiac blood across all
ST:STUDY_SUMMARY                 	strains, most metabolites showed strain-specific enrichment patterns. Examples
ST:STUDY_SUMMARY                 	include stearate being portal-enriched only in B6J mice, acetyl-galactosamine in
ST:STUDY_SUMMARY                 	129 strains, and C4 carnitine cardiac-enriched in B6J but not in 129 strains.
ST:STUDY_SUMMARY                 	These differences were not strongly correlated with cecal metabolite profiles,
ST:STUDY_SUMMARY                 	highlighting the role of distinct gut regions and host–microbiome interactions
ST:STUDY_SUMMARY                 	in shaping portal metabolite composition. Correlation analyses revealed that
ST:STUDY_SUMMARY                 	metabolites enriched in 129 strains were generally associated with metabolically
ST:STUDY_SUMMARY                 	beneficial (Class I+) bacteria and favorable metabolic traits, while those
ST:STUDY_SUMMARY                 	enriched in B6J mice correlated with metabolically harmful (Class II+) bacteria
ST:STUDY_SUMMARY                 	and adverse metabolic outcomes. Furthermore, specific metabolites displayed
ST:STUDY_SUMMARY                 	strain-dependent shifts in portal versus cardiac enrichment, suggesting
ST:STUDY_SUMMARY                 	differences in hepatic extraction or addition. Overall, higher portal enrichment
ST:STUDY_SUMMARY                 	in 129 strains was linked to improved metabolic profiles, whereas higher
ST:STUDY_SUMMARY                 	enrichment in B6J mice was associated with metabolic dysfunction.
ST:INSTITUTE                     	Broad Institute of MIT and Harvard
ST:LAST_NAME                     	Kahn
ST:FIRST_NAME                    	Ronald
ST:ADDRESS                       	One Joslin Place, Boston, MA 02215
ST:EMAIL                         	c.ronald.kahn@joslin.harvard.edu
ST:PHONE                         	(617) 309-2635
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	B6J, 129S1, and 129S6 (129T)
SU:AGE_OR_AGE_RANGE              	8 week, 20 weeks at end of treatment
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	B6J and 129J from Jackson Laboratory (Bar Harbor, ME) and 129T from Taconic
SU:ANIMAL_ANIMAL_SUPPLIER        	Farms (Germantown, NY)
SU:ANIMAL_HOUSING                	Housed 4 animals per cage
SU:ANIMAL_FEED                   	High fat diet containing 60% fat by calories (HFD, D12492, Research Diets)
#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           	-	CC13	Sample source:Cecal Contents | Strain:129 J | Injection order:64	RAW_FILE_NAME(C8-POS)=0054_KAH_Portal_CP-CC13; RAW_FILE_NAME(HILIC-POS)=0054_KAH_Portal_HP-CC13; RAW_FILE_NAME(C18-NEG)=0054_KAH_Portal_CN-CC13; RAW_FILE_NAME(HILIC-NEG)=0054_KAH_Portal_HN_CC13
SUBJECT_SAMPLE_FACTORS           	-	CC14	Sample source:Cecal Contents | Strain:129 J | Injection order:55	RAW_FILE_NAME(C8-POS)=0045_KAH_Portal_CP-CC14; RAW_FILE_NAME(HILIC-POS)=0045_KAH_Portal_HP-CC14; RAW_FILE_NAME(C18-NEG)=0045_KAH_Portal_CN-CC14; RAW_FILE_NAME(HILIC-NEG)=0045_KAH_Portal_HN_CC14
SUBJECT_SAMPLE_FACTORS           	-	CC15	Sample source:Cecal Contents | Strain:129 J | Injection order:51	RAW_FILE_NAME(C8-POS)=0041_KAH_Portal_CP-CC15; RAW_FILE_NAME(HILIC-POS)=0041_KAH_Portal_HP-CC15; RAW_FILE_NAME(C18-NEG)=0041_KAH_Portal_CN-CC15; RAW_FILE_NAME(HILIC-NEG)=0041_KAH_Portal_HN_CC15
SUBJECT_SAMPLE_FACTORS           	-	CC16	Sample source:Cecal Contents | Strain:129 J | Injection order:61	RAW_FILE_NAME(C8-POS)=0051_KAH_Portal_CP-CC16; RAW_FILE_NAME(HILIC-POS)=0051_KAH_Portal_HP-CC16; RAW_FILE_NAME(C18-NEG)=0051_KAH_Portal_CN-CC16; RAW_FILE_NAME(HILIC-NEG)=0051_KAH_Portal_HN_CC16
SUBJECT_SAMPLE_FACTORS           	-	CC17	Sample source:Cecal Contents | Strain:129 J | Injection order:56	RAW_FILE_NAME(C8-POS)=0046_KAH_Portal_CP-CC17; RAW_FILE_NAME(HILIC-POS)=0046_KAH_Portal_HP-CC17; RAW_FILE_NAME(C18-NEG)=0046_KAH_Portal_CN-CC17; RAW_FILE_NAME(HILIC-NEG)=0046_KAH_Portal_HN_CC17
SUBJECT_SAMPLE_FACTORS           	-	CC18	Sample source:Cecal Contents | Strain:129 J | Injection order:57	RAW_FILE_NAME(C8-POS)=0047_KAH_Portal_CP-CC18; RAW_FILE_NAME(HILIC-POS)=0047_KAH_Portal_HP-CC18; RAW_FILE_NAME(C18-NEG)=0047_KAH_Portal_CN-CC18; RAW_FILE_NAME(HILIC-NEG)=0047_KAH_Portal_HN_CC18
SUBJECT_SAMPLE_FACTORS           	-	CP13	Sample source:Cardiac Puncture | Strain:129 J | Injection order:20	RAW_FILE_NAME(C8-POS)=0018_KAH_Portal_CP-CP13; RAW_FILE_NAME(HILIC-POS)=0018_KAH_Portal_HP-CP13; RAW_FILE_NAME(C18-NEG)=0018_KAH_Portal_CN-CP13; RAW_FILE_NAME(HILIC-NEG)=0018_KAH_Portal_HN_CP13
SUBJECT_SAMPLE_FACTORS           	-	CP14	Sample source:Cardiac Puncture | Strain:129 J | Injection order:11	RAW_FILE_NAME(C8-POS)=0009_KAH_Portal_CP-CP14; RAW_FILE_NAME(HILIC-POS)=0009_KAH_Portal_HP-CP14; RAW_FILE_NAME(C18-NEG)=0009_KAH_Portal_CN-CP14; RAW_FILE_NAME(HILIC-NEG)=0009_KAH_Portal_HN_CP14
SUBJECT_SAMPLE_FACTORS           	-	CP15	Sample source:Cardiac Puncture | Strain:129 J | Injection order:7	RAW_FILE_NAME(C8-POS)=0005_KAH_Portal_CP-CP15; RAW_FILE_NAME(HILIC-POS)=0005_KAH_Portal_HP-CP15; RAW_FILE_NAME(C18-NEG)=0005_KAH_Portal_CN-CP15; RAW_FILE_NAME(HILIC-NEG)=0005_KAH_Portal_HN_CP15
SUBJECT_SAMPLE_FACTORS           	-	CP16	Sample source:Cardiac Puncture | Strain:129 J | Injection order:17	RAW_FILE_NAME(C8-POS)=0015_KAH_Portal_CP-CP16; RAW_FILE_NAME(HILIC-POS)=0015_KAH_Portal_HP-CP16; RAW_FILE_NAME(C18-NEG)=0015_KAH_Portal_CN-CP16; RAW_FILE_NAME(HILIC-NEG)=0015_KAH_Portal_HN_CP16
SUBJECT_SAMPLE_FACTORS           	-	CP17	Sample source:Cardiac Puncture | Strain:129 J | Injection order:12	RAW_FILE_NAME(C8-POS)=0010_KAH_Portal_CP-CP17; RAW_FILE_NAME(HILIC-POS)=0010_KAH_Portal_HP-CP17; RAW_FILE_NAME(C18-NEG)=0010_KAH_Portal_CN-CP17; RAW_FILE_NAME(HILIC-NEG)=0010_KAH_Portal_HN_CP17
SUBJECT_SAMPLE_FACTORS           	-	CP18	Sample source:Cardiac Puncture | Strain:129 J | Injection order:13	RAW_FILE_NAME(C8-POS)=0011_KAH_Portal_CP-CP18; RAW_FILE_NAME(HILIC-POS)=0011_KAH_Portal_HP-CP18; RAW_FILE_NAME(C18-NEG)=0011_KAH_Portal_CN-CP18; RAW_FILE_NAME(HILIC-NEG)=0011_KAH_Portal_HN_CP18
SUBJECT_SAMPLE_FACTORS           	-	PV13	Sample source:Portal Vein | Strain:129 J | Injection order:42	RAW_FILE_NAME(C8-POS)=0036_KAH_Portal_CP-PV13; RAW_FILE_NAME(HILIC-POS)=0036_KAH_Portal_HP-PV13; RAW_FILE_NAME(C18-NEG)=0036_KAH_Portal_CN-PV13; RAW_FILE_NAME(HILIC-NEG)=0036_KAH_Portal_HN_PV13
SUBJECT_SAMPLE_FACTORS           	-	PV14	Sample source:Portal Vein | Strain:129 J | Injection order:33	RAW_FILE_NAME(C8-POS)=0027_KAH_Portal_CP-PV14; RAW_FILE_NAME(HILIC-POS)=0027_KAH_Portal_HP-PV14; RAW_FILE_NAME(C18-NEG)=0027_KAH_Portal_CN-PV14; RAW_FILE_NAME(HILIC-NEG)=0027_KAH_Portal_HN_PV14
SUBJECT_SAMPLE_FACTORS           	-	PV15	Sample source:Portal Vein | Strain:129 J | Injection order:29	RAW_FILE_NAME(C8-POS)=0023_KAH_Portal_CP-PV15; RAW_FILE_NAME(HILIC-POS)=0023_KAH_Portal_HP-PV15; RAW_FILE_NAME(C18-NEG)=0023_KAH_Portal_CN-PV15; RAW_FILE_NAME(HILIC-NEG)=0023_KAH_Portal_HN_PV15
SUBJECT_SAMPLE_FACTORS           	-	PV16	Sample source:Portal Vein | Strain:129 J | Injection order:39	RAW_FILE_NAME(C8-POS)=0033_KAH_Portal_CP-PV16; RAW_FILE_NAME(HILIC-POS)=0033_KAH_Portal_HP-PV16; RAW_FILE_NAME(C18-NEG)=0033_KAH_Portal_CN-PV16; RAW_FILE_NAME(HILIC-NEG)=0033_KAH_Portal_HN_PV16
SUBJECT_SAMPLE_FACTORS           	-	PV17	Sample source:Portal Vein | Strain:129 J | Injection order:34	RAW_FILE_NAME(C8-POS)=0028_KAH_Portal_CP-PV17; RAW_FILE_NAME(HILIC-POS)=0028_KAH_Portal_HP-PV17; RAW_FILE_NAME(C18-NEG)=0028_KAH_Portal_CN-PV17; RAW_FILE_NAME(HILIC-NEG)=0028_KAH_Portal_HN_PV17
SUBJECT_SAMPLE_FACTORS           	-	PV18	Sample source:Portal Vein | Strain:129 J | Injection order:35	RAW_FILE_NAME(C8-POS)=0029_KAH_Portal_CP-PV18; RAW_FILE_NAME(HILIC-POS)=0029_KAH_Portal_HP-PV18; RAW_FILE_NAME(C18-NEG)=0029_KAH_Portal_CN-PV18; RAW_FILE_NAME(HILIC-NEG)=0029_KAH_Portal_HN_PV18
SUBJECT_SAMPLE_FACTORS           	-	CC10	Sample source:Cecal Contents | Strain:129 T | Injection order:52	RAW_FILE_NAME(C8-POS)=0042_KAH_Portal_CP-CC10; RAW_FILE_NAME(HILIC-POS)=0042_KAH_Portal_HP-CC10; RAW_FILE_NAME(C18-NEG)=0042_KAH_Portal_CN-CC10; RAW_FILE_NAME(HILIC-NEG)=0042_KAH_Portal_HN_CC10
SUBJECT_SAMPLE_FACTORS           	-	CC11	Sample source:Cecal Contents | Strain:129 T | Injection order:53	RAW_FILE_NAME(C8-POS)=0043_KAH_Portal_CP-CC11; RAW_FILE_NAME(HILIC-POS)=0043_KAH_Portal_HP-CC11; RAW_FILE_NAME(C18-NEG)=0043_KAH_Portal_CN-CC11; RAW_FILE_NAME(HILIC-NEG)=0043_KAH_Portal_HN_CC11
SUBJECT_SAMPLE_FACTORS           	-	CC12	Sample source:Cecal Contents | Strain:129 T | Injection order:58	RAW_FILE_NAME(C8-POS)=0048_KAH_Portal_CP-CC12; RAW_FILE_NAME(HILIC-POS)=0048_KAH_Portal_HP-CC12; RAW_FILE_NAME(C18-NEG)=0048_KAH_Portal_CN-CC12; RAW_FILE_NAME(HILIC-NEG)=0048_KAH_Portal_HN_CC12
SUBJECT_SAMPLE_FACTORS           	-	CC7	Sample source:Cecal Contents | Strain:129 T | Injection order:54	RAW_FILE_NAME(C8-POS)=0044_KAH_Portal_CP-CC7; RAW_FILE_NAME(HILIC-POS)=0044_KAH_Portal_HP-CC7; RAW_FILE_NAME(C18-NEG)=0044_KAH_Portal_CN-CC7; RAW_FILE_NAME(HILIC-NEG)=0044_KAH_Portal_HN_CC7
SUBJECT_SAMPLE_FACTORS           	-	CC8	Sample source:Cecal Contents | Strain:129 T | Injection order:50	RAW_FILE_NAME(C8-POS)=0040_KAH_Portal_CP-CC8; RAW_FILE_NAME(HILIC-POS)=0040_KAH_Portal_HP-CC8; RAW_FILE_NAME(C18-NEG)=0040_KAH_Portal_CN-CC8; RAW_FILE_NAME(HILIC-NEG)=0040_KAH_Portal_HN_CC8
SUBJECT_SAMPLE_FACTORS           	-	CC9	Sample source:Cecal Contents | Strain:129 T | Injection order:59	RAW_FILE_NAME(C8-POS)=0049_KAH_Portal_CP-CC9; RAW_FILE_NAME(HILIC-POS)=0049_KAH_Portal_HP-CC9; RAW_FILE_NAME(C18-NEG)=0049_KAH_Portal_CN-CC9; RAW_FILE_NAME(HILIC-NEG)=0049_KAH_Portal_HN_CC9
SUBJECT_SAMPLE_FACTORS           	-	CP10	Sample source:Cardiac Puncture | Strain:129 T | Injection order:8	RAW_FILE_NAME(C8-POS)=0006_KAH_Portal_CP-CP10; RAW_FILE_NAME(HILIC-POS)=0006_KAH_Portal_HP-CP10; RAW_FILE_NAME(C18-NEG)=0006_KAH_Portal_CN-CP10; RAW_FILE_NAME(HILIC-NEG)=0006_KAH_Portal_HN_CP10
SUBJECT_SAMPLE_FACTORS           	-	CP11	Sample source:Cardiac Puncture | Strain:129 T | Injection order:9	RAW_FILE_NAME(C8-POS)=0007_KAH_Portal_CP-CP11; RAW_FILE_NAME(HILIC-POS)=0007_KAH_Portal_HP-CP11; RAW_FILE_NAME(C18-NEG)=0007_KAH_Portal_CN-CP11; RAW_FILE_NAME(HILIC-NEG)=0007_KAH_Portal_HN_CP11
SUBJECT_SAMPLE_FACTORS           	-	CP12	Sample source:Cardiac Puncture | Strain:129 T | Injection order:14	RAW_FILE_NAME(C8-POS)=0012_KAH_Portal_CP-CP12; RAW_FILE_NAME(HILIC-POS)=0012_KAH_Portal_HP-CP12; RAW_FILE_NAME(C18-NEG)=0012_KAH_Portal_CN-CP12; RAW_FILE_NAME(HILIC-NEG)=0012_KAH_Portal_HN_CP12
SUBJECT_SAMPLE_FACTORS           	-	CP7	Sample source:Cardiac Puncture | Strain:129 T | Injection order:10	RAW_FILE_NAME(C8-POS)=0008_KAH_Portal_CP-CP7; RAW_FILE_NAME(HILIC-POS)=0008_KAH_Portal_HP-CP7; RAW_FILE_NAME(C18-NEG)=0008_KAH_Portal_CN-CP7; RAW_FILE_NAME(HILIC-NEG)=0008_KAH_Portal_HN_CP7
SUBJECT_SAMPLE_FACTORS           	-	CP8	Sample source:Cardiac Puncture | Strain:129 T | Injection order:6	RAW_FILE_NAME(C8-POS)=0004_KAH_Portal_CP-CP8; RAW_FILE_NAME(HILIC-POS)=0004_KAH_Portal_HP-CP8; RAW_FILE_NAME(C18-NEG)=0004_KAH_Portal_CN-CP8; RAW_FILE_NAME(HILIC-NEG)=0004_KAH_Portal_HN_CP8
SUBJECT_SAMPLE_FACTORS           	-	CP9	Sample source:Cardiac Puncture | Strain:129 T | Injection order:15	RAW_FILE_NAME(C8-POS)=0013_KAH_Portal_CP-CP9; RAW_FILE_NAME(HILIC-POS)=0013_KAH_Portal_HP-CP9; RAW_FILE_NAME(C18-NEG)=0013_KAH_Portal_CN-CP9; RAW_FILE_NAME(HILIC-NEG)=0013_KAH_Portal_HN_CP9
SUBJECT_SAMPLE_FACTORS           	-	PV10	Sample source:Portal Vein | Strain:129 T | Injection order:30	RAW_FILE_NAME(C8-POS)=0024_KAH_Portal_CP-PV10; RAW_FILE_NAME(HILIC-POS)=0024_KAH_Portal_HP-PV10; RAW_FILE_NAME(C18-NEG)=0024_KAH_Portal_CN-PV10; RAW_FILE_NAME(HILIC-NEG)=0024_KAH_Portal_HN_PV10
SUBJECT_SAMPLE_FACTORS           	-	PV11	Sample source:Portal Vein | Strain:129 T | Injection order:31	RAW_FILE_NAME(C8-POS)=0025_KAH_Portal_CP-PV11; RAW_FILE_NAME(HILIC-POS)=0025_KAH_Portal_HP-PV11; RAW_FILE_NAME(C18-NEG)=0025_KAH_Portal_CN-PV11; RAW_FILE_NAME(HILIC-NEG)=0025_KAH_Portal_HN_PV11
SUBJECT_SAMPLE_FACTORS           	-	PV12	Sample source:Portal Vein | Strain:129 T | Injection order:36	RAW_FILE_NAME(C8-POS)=0030_KAH_Portal_CP-PV12; RAW_FILE_NAME(HILIC-POS)=0030_KAH_Portal_HP-PV12; RAW_FILE_NAME(C18-NEG)=0030_KAH_Portal_CN-PV12; RAW_FILE_NAME(HILIC-NEG)=0030_KAH_Portal_HN_PV12
SUBJECT_SAMPLE_FACTORS           	-	PV7	Sample source:Portal Vein | Strain:129 T | Injection order:32	RAW_FILE_NAME(C8-POS)=0026_KAH_Portal_CP-PV7; RAW_FILE_NAME(HILIC-POS)=0026_KAH_Portal_HP-PV7; RAW_FILE_NAME(C18-NEG)=0026_KAH_Portal_CN-PV7; RAW_FILE_NAME(HILIC-NEG)=0026_KAH_Portal_HN_PV7
SUBJECT_SAMPLE_FACTORS           	-	PV8	Sample source:Portal Vein | Strain:129 T | Injection order:28	RAW_FILE_NAME(C8-POS)=0022_KAH_Portal_CP-PV8; RAW_FILE_NAME(HILIC-POS)=0022_KAH_Portal_HP-PV8; RAW_FILE_NAME(C18-NEG)=0022_KAH_Portal_CN-PV8; RAW_FILE_NAME(HILIC-NEG)=0022_KAH_Portal_HN_PV8
SUBJECT_SAMPLE_FACTORS           	-	PV9	Sample source:Portal Vein | Strain:129 T | Injection order:37	RAW_FILE_NAME(C8-POS)=0031_KAH_Portal_CP-PV9; RAW_FILE_NAME(HILIC-POS)=0031_KAH_Portal_HP-PV9; RAW_FILE_NAME(C18-NEG)=0031_KAH_Portal_CN-PV9; RAW_FILE_NAME(HILIC-NEG)=0031_KAH_Portal_HN_PV9
SUBJECT_SAMPLE_FACTORS           	-	CC1	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:63	RAW_FILE_NAME(C8-POS)=0053_KAH_Portal_CP-CC1; RAW_FILE_NAME(HILIC-POS)=0053_KAH_Portal_HP-CC1; RAW_FILE_NAME(C18-NEG)=0053_KAH_Portal_CN-CC1; RAW_FILE_NAME(HILIC-NEG)=0053_KAH_Portal_HN_CC1
SUBJECT_SAMPLE_FACTORS           	-	CC2	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:49	RAW_FILE_NAME(C8-POS)=0039_KAH_Portal_CP-CC2; RAW_FILE_NAME(HILIC-POS)=0039_KAH_Portal_HP-CC2; RAW_FILE_NAME(C18-NEG)=0039_KAH_Portal_CN-CC2; RAW_FILE_NAME(HILIC-NEG)=0039_KAH_Portal_HN_CC2
SUBJECT_SAMPLE_FACTORS           	-	CC3	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:62	RAW_FILE_NAME(C8-POS)=0052_KAH_Portal_CP-CC3; RAW_FILE_NAME(HILIC-POS)=0052_KAH_Portal_HP-CC3; RAW_FILE_NAME(C18-NEG)=0052_KAH_Portal_CN-CC3; RAW_FILE_NAME(HILIC-NEG)=0052_KAH_Portal_HN_CC3
SUBJECT_SAMPLE_FACTORS           	-	CC4	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:48	RAW_FILE_NAME(C8-POS)=0038_KAH_Portal_CP-CC4; RAW_FILE_NAME(HILIC-POS)=0038_KAH_Portal_HP-CC4; RAW_FILE_NAME(C18-NEG)=0038_KAH_Portal_CN-CC4; RAW_FILE_NAME(HILIC-NEG)=0038_KAH_Portal_HN_CC4
SUBJECT_SAMPLE_FACTORS           	-	CC5	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:47	RAW_FILE_NAME(C8-POS)=0037_KAH_Portal_CP-CC5; RAW_FILE_NAME(HILIC-POS)=0037_KAH_Portal_HP-CC5; RAW_FILE_NAME(C18-NEG)=0037_KAH_Portal_CN-CC5; RAW_FILE_NAME(HILIC-NEG)=0037_KAH_Portal_HN_CC5
SUBJECT_SAMPLE_FACTORS           	-	CC6	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:60	RAW_FILE_NAME(C8-POS)=0050_KAH_Portal_CP-CC6; RAW_FILE_NAME(HILIC-POS)=0050_KAH_Portal_HP-CC6; RAW_FILE_NAME(C18-NEG)=0050_KAH_Portal_CN-CC6; RAW_FILE_NAME(HILIC-NEG)=0050_KAH_Portal_HN_CC6
SUBJECT_SAMPLE_FACTORS           	-	CP1	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:19	RAW_FILE_NAME(C8-POS)=0017_KAH_Portal_CP-CP1; RAW_FILE_NAME(HILIC-POS)=0017_KAH_Portal_HP-CP1; RAW_FILE_NAME(C18-NEG)=0017_KAH_Portal_CN-CP1; RAW_FILE_NAME(HILIC-NEG)=0017_KAH_Portal_HN_CP1
SUBJECT_SAMPLE_FACTORS           	-	CP2	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:5	RAW_FILE_NAME(C8-POS)=0003_KAH_Portal_CP-CP2; RAW_FILE_NAME(HILIC-POS)=0003_KAH_Portal_HP-CP2; RAW_FILE_NAME(C18-NEG)=0003_KAH_Portal_CN-CP2; RAW_FILE_NAME(HILIC-NEG)=0003_KAH_Portal_HN_CP2
SUBJECT_SAMPLE_FACTORS           	-	CP3	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:18	RAW_FILE_NAME(C8-POS)=0016_KAH_Portal_CP-CP3; RAW_FILE_NAME(HILIC-POS)=0016_KAH_Portal_HP-CP3; RAW_FILE_NAME(C18-NEG)=0016_KAH_Portal_CN-CP3; RAW_FILE_NAME(HILIC-NEG)=0016_KAH_Portal_HN_CP3
SUBJECT_SAMPLE_FACTORS           	-	CP4	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:4	RAW_FILE_NAME(C8-POS)=0002_KAH_Portal_CP-CP4; RAW_FILE_NAME(HILIC-POS)=0002_KAH_Portal_HP-CP4; RAW_FILE_NAME(C18-NEG)=0002_KAH_Portal_CN-CP4; RAW_FILE_NAME(HILIC-NEG)=0002_KAH_Portal_HN_CP4
SUBJECT_SAMPLE_FACTORS           	-	CP5	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:3	RAW_FILE_NAME(C8-POS)=0001_KAH_Portal_CP-CP5; RAW_FILE_NAME(HILIC-POS)=0001_KAH_Portal_HP-CP5; RAW_FILE_NAME(C18-NEG)=0001_KAH_Portal_CN-CP5; RAW_FILE_NAME(HILIC-NEG)=0001_KAH_Portal_HN_CP5
SUBJECT_SAMPLE_FACTORS           	-	CP6	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:16	RAW_FILE_NAME(C8-POS)=0014_KAH_Portal_CP-CP6; RAW_FILE_NAME(HILIC-POS)=0014_KAH_Portal_HP-CP6; RAW_FILE_NAME(C18-NEG)=0014_KAH_Portal_CN-CP6; RAW_FILE_NAME(HILIC-NEG)=0014_KAH_Portal_HN_CP6
SUBJECT_SAMPLE_FACTORS           	-	PV1	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:41	RAW_FILE_NAME(C8-POS)=0035_KAH_Portal_CP-PV1; RAW_FILE_NAME(HILIC-POS)=0035_KAH_Portal_HP-PV1; RAW_FILE_NAME(C18-NEG)=0035_KAH_Portal_CN-PV1; RAW_FILE_NAME(HILIC-NEG)=0035_KAH_Portal_HN_PV1
SUBJECT_SAMPLE_FACTORS           	-	PV2	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:27	RAW_FILE_NAME(C8-POS)=0021_KAH_Portal_CP-PV2; RAW_FILE_NAME(HILIC-POS)=0021_KAH_Portal_HP-PV2; RAW_FILE_NAME(C18-NEG)=0021_KAH_Portal_CN-PV2; RAW_FILE_NAME(HILIC-NEG)=0021_KAH_Portal_HN_PV2
SUBJECT_SAMPLE_FACTORS           	-	PV3	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:40	RAW_FILE_NAME(C8-POS)=0034_KAH_Portal_CP-PV3; RAW_FILE_NAME(HILIC-POS)=0034_KAH_Portal_HP-PV3; RAW_FILE_NAME(C18-NEG)=0034_KAH_Portal_CN-PV3; RAW_FILE_NAME(HILIC-NEG)=0034_KAH_Portal_HN_PV3
SUBJECT_SAMPLE_FACTORS           	-	PV4	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:26	RAW_FILE_NAME(C8-POS)=0020_KAH_Portal_CP-PV4; RAW_FILE_NAME(HILIC-POS)=0020_KAH_Portal_HP-PV4; RAW_FILE_NAME(C18-NEG)=0020_KAH_Portal_CN-PV4; RAW_FILE_NAME(HILIC-NEG)=0020_KAH_Portal_HN_PV4
SUBJECT_SAMPLE_FACTORS           	-	PV5	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:25	RAW_FILE_NAME(C8-POS)=0019_KAH_Portal_CP-PV5; RAW_FILE_NAME(HILIC-POS)=0019_KAH_Portal_HP-PV5; RAW_FILE_NAME(C18-NEG)=0019_KAH_Portal_CN-PV5; RAW_FILE_NAME(HILIC-NEG)=0019_KAH_Portal_HN_PV5
SUBJECT_SAMPLE_FACTORS           	-	PV6	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:38	RAW_FILE_NAME(C8-POS)=0032_KAH_Portal_CP-PV6; RAW_FILE_NAME(HILIC-POS)=0032_KAH_Portal_HP-PV6; RAW_FILE_NAME(C18-NEG)=0032_KAH_Portal_CN-PV6; RAW_FILE_NAME(HILIC-NEG)=0032_KAH_Portal_HN_PV6
#COLLECTION
CO:COLLECTION_SUMMARY            	At the end of the 12 week HFD diet, animals (n = 6) for each genotype were
CO:COLLECTION_SUMMARY            	fasted for 2 hours, anesthetized with Avertin (100 ul per 10 g of BW), after
CO:COLLECTION_SUMMARY            	which cecal contents and portal and cardiac blood were collected. All
CO:COLLECTION_SUMMARY            	experiments were approved by the IACUC of the Joslin Diabetes Center and were in
CO:COLLECTION_SUMMARY            	accordance with NIH guidelines.
CO:SAMPLE_TYPE                   	Blood (plasma), Cecal contents
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Animals were started on a high fat diet containing 60% fat by calories (HFD,
TR:TREATMENT_SUMMARY             	D12492, Research Diets). All mice continued these diets for 12 weeks. The
TR:TREATMENT_SUMMARY             	genotypes tested in this study were C57Bl/6J (B6J) and 129S1 (129J) from Jackson
TR:TREATMENT_SUMMARY             	Laboratory (Bar Harbor, ME), and 129S6 (129T) from Taconic Farms (Germantown,
TR:TREATMENT_SUMMARY             	NY). B6J mice from Jackson Laboratory are prone to developing obesity and
TR:TREATMENT_SUMMARY             	insulin resistance when fed a HFD, whereas 129J and 129T mice are metabolic
TR:TREATMENT_SUMMARY             	syndrome resistant. While genetically similar, the inclusion of 129J and 129T
TR:TREATMENT_SUMMARY             	mice from different vendors provides a rich microbiome diversity reference of
TR:TREATMENT_SUMMARY             	comparison in this study.
TR:ANIMAL_ENDP_EUTHANASIA        	Cardiac Puncture Plasma, Portal Vein Plasma, Cecal Contents
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Snap-frozen cecal samples were thawed on ice, and then aqueous homogenates were
SP:SAMPLEPREP_SUMMARY            	generated by homogenizing samples in 10 volumes of water (mg: µL) using a
SP:SAMPLEPREP_SUMMARY            	TissueLyser II (QIAGEN) bead mill set to two 2 min intervals at 20Hz. The
SP:SAMPLEPREP_SUMMARY            	homogenate for each sample was divided into two 10 µL and two 30 µL aliquots
SP:SAMPLEPREP_SUMMARY            	in 1.5mL centrifuge tubes for LC-MS sample preparation LC–MS samples were
SP:SAMPLEPREP_SUMMARY            	profiled in each LC-MS method as follows: - HILIC-pos: Cecal or plasma samples
SP:SAMPLEPREP_SUMMARY            	(10 μL) were extracted with the addition of nine volumes of 74.9:24.9:0.2 v/v/v
SP:SAMPLEPREP_SUMMARY            	acetonitrile/methanol/formic acid containing stable isotope-labeled internal
SP:SAMPLEPREP_SUMMARY            	standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY            	Laboratories). The samples were centrifuged (10 min, 9,000g, 4°C), and the
SP:SAMPLEPREP_SUMMARY            	supernatants (10 μL) injected directly onto column. - C8-pos: Samples (10 μL)
SP:SAMPLEPREP_SUMMARY            	were extracted using 190 μL isopropanol containing
SP:SAMPLEPREP_SUMMARY            	1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal standard
SP:SAMPLEPREP_SUMMARY            	(Avanti Polar Lipids; Alabaster, AL). After centrifugation (10 min, 9,000g,
SP:SAMPLEPREP_SUMMARY            	ambient temperature), supernatants (2 μL) were injected directly onto column. -
SP:SAMPLEPREP_SUMMARY            	C18-neg: Samples (30 μL) were extracted using 90 μl methanol containing
SP:SAMPLEPREP_SUMMARY            	15R-15-methyl Prostaglandin A2,15R-15-methyl Prostaglandin F2α, 15S-15-methyl
SP:SAMPLEPREP_SUMMARY            	Prostaglandin D2, 15S-15-methyl Prostaglandin E1, and 15S-15-methyl
SP:SAMPLEPREP_SUMMARY            	Prostaglandin E2 as internal standards (Cayman Chemical Co.) and centrifuged (10
SP:SAMPLEPREP_SUMMARY            	min, 9,000g, 4°C). The supernatants (10 μL) were injected onto column. -
SP:SAMPLEPREP_SUMMARY            	HILIC-neg: Samples (30 μL) were extracted with the addition of four volumes of
SP:SAMPLEPREP_SUMMARY            	80% methanol containing inosine-15N4, thymine-d4 and glycocholate-d4 internal
SP:SAMPLEPREP_SUMMARY            	standards (Cambridge Isotope Laboratories). The samples were centrifuged (10
SP:SAMPLEPREP_SUMMARY            	min, 9,000g, 4°C) and the supernatants 10 μL) were injected directly onto
SP:SAMPLEPREP_SUMMARY            	column.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)
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 450 μL/min with 20% mobile phase A for
CH:FLOW_GRADIENT                 	3 minutes. A linear gradient was then applied to reach 100% mobile phase B over
CH:FLOW_GRADIENT                 	12 minutes, followed by a 4.5-minute hold at 100% mobile phase B. The column was
CH:FLOW_GRADIENT                 	re-equilibrated with 20% mobile phase A for 7 minutes. MS acquisition stopped at
CH:FLOW_GRADIENT                 	20 minutes.
CH:FLOW_RATE                     	450 µL/min
CH:COLUMN_TEMPERATURE            	45°C
CH:INTERNAL_STANDARD             	50ng/mL 15-methyl PGE1, 15-methyl PGF2a, 15-methyl PGA2, 15-methyl PGD2,
CH:INTERNAL_STANDARD             	15-methyl PGE2 (Cayman)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive 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               	ST004132_AN006849_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	CC1	CC10	CC11	CC12	CC13	CC14	CC15	CC16	CC17	CC18	CC2	CC3	CC4	CC5	CC6	CC7	CC8	CC9	CP1	CP10	CP11	CP12	CP13	CP14	CP15	CP16	CP17	CP18	CP2	CP3	CP4	CP5	CP6	CP7	CP8	CP9	PV1	PV10	PV11	PV12	PV13	PV14	PV15	PV16	PV17	PV18	PV2	PV3	PV4	PV5	PV6	PV7	PV8	PV9
Factors	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:63	Sample source:Cecal Contents | Strain:129 T | Injection order:52	Sample source:Cecal Contents | Strain:129 T | Injection order:53	Sample source:Cecal Contents | Strain:129 T | Injection order:58	Sample source:Cecal Contents | Strain:129 J | Injection order:64	Sample source:Cecal Contents | Strain:129 J | Injection order:55	Sample source:Cecal Contents | Strain:129 J | Injection order:51	Sample source:Cecal Contents | Strain:129 J | Injection order:61	Sample source:Cecal Contents | Strain:129 J | Injection order:56	Sample source:Cecal Contents | Strain:129 J | Injection order:57	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:49	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:62	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:48	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:47	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:60	Sample source:Cecal Contents | Strain:129 T | Injection order:54	Sample source:Cecal Contents | Strain:129 T | Injection order:50	Sample source:Cecal Contents | Strain:129 T | Injection order:59	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:19	Sample source:Cardiac Puncture | Strain:129 T | Injection order:8	Sample source:Cardiac Puncture | Strain:129 T | Injection order:9	Sample source:Cardiac Puncture | Strain:129 T | Injection order:14	Sample source:Cardiac Puncture | Strain:129 J | Injection order:20	Sample source:Cardiac Puncture | Strain:129 J | Injection order:11	Sample source:Cardiac Puncture | Strain:129 J | Injection order:7	Sample source:Cardiac Puncture | Strain:129 J | Injection order:17	Sample source:Cardiac Puncture | Strain:129 J | Injection order:12	Sample source:Cardiac Puncture | Strain:129 J | Injection order:13	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:5	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:18	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:4	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:3	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:16	Sample source:Cardiac Puncture | Strain:129 T | Injection order:10	Sample source:Cardiac Puncture | Strain:129 T | Injection order:6	Sample source:Cardiac Puncture | Strain:129 T | Injection order:15	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:41	Sample source:Portal Vein | Strain:129 T | Injection order:30	Sample source:Portal Vein | Strain:129 T | Injection order:31	Sample source:Portal Vein | Strain:129 T | Injection order:36	Sample source:Portal Vein | Strain:129 J | Injection order:42	Sample source:Portal Vein | Strain:129 J | Injection order:33	Sample source:Portal Vein | Strain:129 J | Injection order:29	Sample source:Portal Vein | Strain:129 J | Injection order:39	Sample source:Portal Vein | Strain:129 J | Injection order:34	Sample source:Portal Vein | Strain:129 J | Injection order:35	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:27	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:40	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:26	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:25	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:38	Sample source:Portal Vein | Strain:129 T | Injection order:32	Sample source:Portal Vein | Strain:129 T | Injection order:28	Sample source:Portal Vein | Strain:129 T | Injection order:37
15R-15-methyl PGA2	217160	199919	191545	209706	219454	203664	208256	181373	223792	195196	191859	202409	195245	199815	205343	216528	189891	190154	190725	185201	197941	190638	195536	193574	189202	189931	203249	190079	189725	196341	211695	190217	189240	191966	192941	237695	197031	200260	213831	224315	202061	205443	202977	198399	202465	198868	190421	208949	192555	192895	186909	196493	207316	195243
15S-15-methyl PGD2	82035	70532	72249	73815	86890	79493	85739	71681	90726	69202	78240	77926	74967	74520	69330	80741	76835	76382	78685	73024	72896	76943	76571	72060	76521	72846	69630	76293	75661	80090	79250	75892	80493	79409	69256	90740	70413	78185	80386	73458	73996	79355	79067	72351	81132	79311	75814	80790	74420	76768	77158	74708	78694	71905
15S-15-methyl PGE1	153146	130164	138603	136173	148403	146993	144742	134676	156012	132072	134292	150423	141472	140038	135750	141541	141835	146185	154371	142630	148500	151608	145439	150109	148743	140401	148902	148689	145308	144146	151464	138656	152615	149055	143448	183637	142132	155287	155644	146918	152764	151357	149375	141016	150632	149786	146336	155998	153368	146342	141094	141526	143618	141749
15S-15-methyl PGE2	193225	164182	175221	181096	198966	183203	188463	179366	235217	178624	184607	213854	194746	187890	189231	140076	190609	181479	197999	180608	204323	201452	196054	188830	201552	188336	198062	189075	184247	189515	223019	201140	194210	197011	191323	232609	204554	197150	218128	192505	212582	198025	209373	185487	210989	181615	199706	215183	192928	190537	195349	196377	190263	186855
15R-15-methyl PGF2a	339255	307239	287621	289422	327842	334326	323342	291518	352929	289654	304251	364244	341770	315801	316192	309533	333311	317173	356702	324729	339009	344911	341131	340067	352320	332208	344031	328536	338792	344341	369037	342543	319183	350156	329647	426689	368432	339519	395324	345408	339498	350428	355550	339984	346292	328958	354660	343952	333220	340452	339714	357868	332749	318087
12.13-diHOME	4821	4023	6772	4711	4329	3540	4923	5449	5515	5905	6367	5536	2810	3498	6278	5048	4740	7372	956277	800263	863940	749957	854686	751852	785543	737335	676189	759319	803163	936554	812554	763459	807105	1235011	777480	917084	746165	629643	769579	715618	716055	654485	691490	601800	804742	745991	790745	609312	572381	558130	706399	758275	741365	647079
9.10-diHOME	14777	6825	9801	5921	25555	11722	9164	10695	9731	9106	11045	8071	9169	4597	7747	14768	19175	11667																			6969	5451	9442	9052	15580	5591	13920	6566	6387	3552	2785	4924	4442	5894	3441	14387	9407	12412
13-HODE	38482	22901	24728	29205	76983	66142	180514	119768	65728	62232	41302	39963	27112	59184	127009	61329	51215	78707	1352	931	2343	729	963	2932	858	2239	956	529	532	1612	910	1376	833	2275	2380	1967	46263	4053	3946	3295	7452	3470	4371	9377	1388	2179	2510	2955	9686	12272	3685	7136	17860	6275
10-HDoHE																			8106	15500	9156	1745	2890	47236	6255	18614	7632	6153	2522	2108	10116	3345	2856	4141	11768	4018	116902	34123	54984	21969	63495	50349	22157	40957	21640	27704	42760	74089	65167	45061	52753	43630	47137	27665
11-HDoHE	1503	766	425	635	221	334	146	440	160	427	656	2117	346	1277	1485	404	679	579																																				
5-HETE	367585	39337	64423	68286	55352	44937	59431	97075	62525	70108	132674	336672	161655	238646	296744	158227	58424	81980	92328	61931	68304	19894	34855	63858	18390	48402	35201	37863	55214	76355	84066	55442	49075	47557	82268	49771	84449	61513	40672	4752	138349	38565	13968	33164	34412	16858	24004	40366	29952	12165	10385	127562	48178	16735
9-HETE	237499	16935	40091	37561	11130	16007	19234	27496	21445	62828	86680	312223	44316	175740	241425	93398	40084	64235																																				
11-HETE																			67655	82673	55744	19719	90596	74016	62429	56873	19356	29331	19372	36680	37562	21355	48142	97504	132077	57069	345294	18260	21929	24733	46549	21423	22774	59835	8538	12648	14100	13306	44631	58939	17110	53883	116610	43896
12-HETE	579609	79602	93042	111444	43005	41035	357436	556447	81332	112893	153742	391140	176057	264876	475153	275648	56048	140773	32697	54734	39042	7439	12314	311376	25410	132244	33804	20367	12543	10252	53409	12656	12082	14487	46358	12211	131510	180740	108051	44606	276235	77608	86282	96795	66450	33223	44390	96591	113476	57363	44051	236126	103080	65508
15-HETE	266646	15467	18763	40857	20997	12661	47088	117156	28408	19681	87336	282085	134875	182204	261626	115897	29172	66346	186941	137432	134863	77822	215192	81973	145054	125396	65471	82508	81556	134711	143076	82661	154955	211328	261104	102425	453696	19286	1394	12241	32005	12475	9282	107275	2475	5760	7007	3444	87583	111003	23032	43537	172845	37696
12-HEPE	2529	2088	2369	1811	2439	1036	5483	3041	1560	3138	2791	2402	3745	3618	2001	1955	1897	3309	35988	147820	44560		6318	437903	19874	165479	38493	7531	1721		107153	4350	10453	5884	67847	9012	29102	32114	21143	2739	23897	22543	169933	4621	12848	47767	52023	42397	293118	175224	15117	7743	14969	71826
15-HEPE																			32969	24040	13326		2724	13099	135080	4702	11549	42777	52114	28902	268100	195280	15264	3032	15765	99772	464495	458556	561657	551710	581872	560673	585524	560596	526584	509214	356152	414302	404793	378571	228139	620099	619236	488541
PGF2alpha																																																						
sphingosine 1-phosphate																			482633	546236	528565	552342	609438	573459	528268	562537	529015	507773	386947	498436	389650	376662	264755	676513	569485	617208	62329	75993	57775	94407	106165	51656	65651	92065	93507	74906	87367	57246	71888	56603	70402	72386	44131	57320
levulinate	12685	42870	31268	41092	35179	6142	18977	27388	16796	110032	11889	6633	3397	9958	23899	64543	33357	20659	67624	77995	58231	83928	85545	50212	62751	86357	82971	68157	74217	45278	79239	51209	64244	68746	44276	68670	69056	188495	20522	169569								28701	144814	116180				172766
hydrocinnamate																																					238268	178753	113437	96618	169934	68031	96832	135946	125832	76435	262707	419232	336117	339895	238791	118691	143977	89139
mandelate																			231160	169574	116129	122955	165324	83286	80310	131865	144452	109061	252354	414498	254523	342962	248440	126164	125443	154550	1162	503	581	547	531	625	769	526	685	625	856	1627	881	937	631	620	634	510
2-aminooctanoate																			1365	544	485	488	529	554	682	596	542	713	707	1147	766	881	764	737	610	729	448543	248075	299461	275227	259461	219265	248025	278972	250608	208469	362778	621831	413519	357035	315203	293636	303847	225451
2-hydroxyoctanoate																			477628	240900	271326	282129	264625	207271	218034	273834	271105	207648	352968	641761	401370	434555	305092	300527	304800	382717	21241	6512	7082	7768	6169	5865	6024	6245	9557	5319	30348	26256	23325	28461	21072	5679	6043	6502
3-hydroxyoctanoate	429753	146709	177093	136428	55023	357680	314267	7674	60414	42555	327887	424480	425466	367892	252774	158019	111864	8132	28668	6515	7117	8065	6138	5986	5769	6671	8905	4663	29910	28773	24390	30039	23021	6705	6601	8988	153425	148792	134270	129933	133865	133067	139319	117916	140346	129864	168561	132442	134869	140178	154245	127869	169024	144078
caprate	107397	176305	140777	146704	154061	148638	234377	145697	147614	186692	176776	147490	152311	179147	264348	173942	166222	176628	150635	145439	136256	146702	126707	130225	129175	141535	133959	133076	126469	144338	147029	144650	146105	124104	125353	151983	23718	133820	90540	96576	62260	89962	154044	62321	61460	98507	250988	677620	304658	333724	280469	10766	105797	19454
indoleacetate	231212	84258	47963	17295	209687	417145	253774	486153	164874	117734	161505	199337	240089	169434	29286	54376	20448	110578	318427	123514	45296	141546	144989	14082	100120	8569	19052	112656	191922	586628	90013	295559	210806	207848	13725	142813	22874	8011	10327	9049	7486	10112	7762	8423	13245	6795	36873	36765	29448	37934	24898	6685	8432	8358
3-hydroxydecanoate	1471	1702	1092	985	1232	1986	1288	1086	1232	1889	1736	1902	2429	1805	1339	1544	1017	785	32788	8142	10401	8903	7440	10311	7292	8707	12214	6181	37960	39787	26738	40192	26102	7261	9257	11614	11748	5829	5576	4806	5008	3881	5346	4160	5288	3930	13211	12540	11885	12876	10131	4315	4097	4734
3-hydroxyhexanoate	357497	267054	253506	261120	371940	251385	314384	258256	220510	210452	293336	210114	254217	128739	142291	394769	145381	193084	12333	4604	4930	4686	4387	3333	4222	4088	4543	3504	12332	11796	11335	12310	9791	4480	3699	4814	197588	92389	125250	117461	101892	140255	112525	86227	100393	76710	305723	291490	254295	330148	230819	135189	151264	108340
5-dodecenoate																			224561	116767	122885	105278	99854	121556	106240	81291	96947	90681	272763	323291	267398	337712	239353	168166	138421	157079	112020	104078	127321	96311	109039	110203	87757	82521	99033	112324	100222	114055	95011	97050	119060	102208	125374	106206
dodecanoate	98362	126086	107027	148562	264574	327506	736957	293553	215813	264332	274727	226512	149029	179434	629146	259900	173632	401937	138678	146924	141406	110128	130117	133903	100132	91301	117967	105744	106797	125456	102717	118458	112305	103588	148876	146743	9331	9886	9673	8681	9835	8789	8978	10080	8566	9165	8353	10055	9549	9770	8554	9555	8563	8512
undecanedionate	14566	13315	14148	15119	16091	11353	25313	22763	12455	22939	13032	14042	15501	16931	13695	14929	15731	31160	1668	1807	1861	1664	1628	1790	1792	1815	1814	1829	1814	1720	1673	1304	1735	1661	1574	1706	59626	104361	287565	124787	171425	214558	144132	100995	126460	174209	95008	47752	31016	107349	133572	107721	227038	242332
myristoleate	249	1413	1726	2189	6274	13281	21068	8652	6745	6730	4857	2711	1246	1110	13558	6824	3076	13642	99214	248132	371808	158582	188397	272179	194592	116725	162183	209582	90538	123667	56791	119271	117902	204236	314430	345461	13659	11900	20604	11175	14591	15892	10197	8776	11174	13501	13289	15816	11394	13400	16726	10710	18992	15781
myristate	18749	32541	34150	44946	133286	230987	715986	181956	152081	127158	145691	99448	51014	69685	462425	135640	91405	317158	16881	18904	22716	11561	14522	19297	12074	9101	11372	14438	11551	15016	11728	11980	12907	12210	22466	20636	10350	13142	12323	9846	12889	11460	9451	10390	9947	11817	9328	10384	10183	9920	9873	10843	10650	9886
dodecanedioate	18129	27554	25943	27398	26451	16758	25412	26835	12823	28777	18378	15920	17815	20765	15483	25716	24226	45469	4785	4099	4935	5025	5304	4640	4358	4890	5284	4965	5385	5154	4796	4129	4907	4751	4763	4890	151657	133087	219499	142961	143446	176311	153981	121442	137071	158099	139513	166586	140779	155569	157686	120341	182202	167400
pentadecanoate	15777	115500	113479	138294	39298	47352	450242	74028	123099	107761	49017	46990	23795	45765	230384	345126	96367	304722	186700	161460	213801	135436	140349	189864	130180	121743	142758	136571	110409	191173	140246	146020	129656	148210	176385	207498	1821	2951	2783	2560	2916	2531	2639	2268	3098	3231	2605	2990	2082	2892	2909	2576	2524	2716
hydroxymyristate	2379	11793	11024	10234	4379	2384	9308	13755	11384	11126	2101	2467	2340	2535	2619	12270	11917	12278	2276	3904	3145	2607	3284	2861	2874	2763	3493	3740	2691	2695	2294	2394	3064	2750	2627	3336	173795	243937	719619	256164	301333	447746	330275	190071	284344	424166	198961	318633	180173	237956	294283	237044	512863	628211
palmitoleate	253426	807951	1071465	1340915	3364171	7879337	11349448	4905265	4165253	3652716	3142205	2308209	1281630	1479777	7972526	3905001	2108356	7271609	220461	380194	757979	291671	288117	563383	402951	197864	268672	409181	163367	297643	165446	228168	217867	360883	563873	883322	1025035	644042	1045890	612671	672300	809517	574012	531475	648325	734966	765628	1131605	829073	899500	937288	535412	970333	877704
palmitate	1972077	3151317	2756540	3333236	8289384	7319977	19249108	7206382	7345746	6086945	4487379	4623919	3179572	4240760	10747856	6807354	7059628	9798925	1056781	655571	907286	513747	598843	965384	573113	475863	530359	682286	580936	1097465	731152	774264	673391	600783	881977	897447	31115	33813	46596	27907	42964	35803	24452	24011	34457	31400	29580	33030	26697	28373	42990	29065	42065	32512
16-hydroxypalmitate	18849	30923	29594	30617	56184	26663	37709	56408	27487	37135	28084	20781	17948	16023	33986	40445	41306	35906	35713	42010	40893	27966	34601	34009	24952	22773	30623	28539	26012	26970	24225	23257	28408	30990	41472	36570	17007	20023	18410	16155	18936	20155	14754	16127	16998	18417	18524	17099	16571	15858	16551	15995	16115	13057
tetradecanedioate	18990	13812	16157	15976	17775	18912	15462	18358	13778	16537	17957	16843	15705	16169	16372	15689	14015	18694	17808	20829	18117	15623	18497	16608	13795	17370	18087	16787	16736	17095	15553	16603	17296	16910	17131	18528	12001	10624	25186	12075	13054	17361	14460	9127	13019	17913	11054	17214	10612	12664	14854	10338	19150	24327
10-heptadecenoate	33416	101602	121067	196761	496469	970657	2670805	619021	869777	437772	775332	611485	196097	368824	3560474	858529	300456	1182350	11870	14185	23269	10004	10388	18127	14217	8043	10695	15596	7706	14188	8703	10543	10114	12359	19162	25525	448852	379792	499662	341769	390284	440265	320048	314115	336113	434692	393921	448180	349455	368669	384627	306426	471907	438263
heptadecanoate	36294	73526	59426	82724	129928	67514	281050	103087	101910	94463	35530	51444	29166	52118	111157	120357	144864	119912	457541	365303	448073	282204	349601	437185	289697	301874	303796	334447	267011	412648	328499	343168	281334	328363	429647	399429	28962	36438	40319	36562	38384	34787	34483	29823	34075	42344	31663	35495	30943	32881	30124	33970	30241	38062
2-hydroxyhexadecanoate	143902	2719800	2450819	2789091	526513	72838	1956709	2269526	2619229	2522952	36913	61622	171648	86793	87864	2830629	2356353	2600681	34055	41419	40548	41310	37831	35727	31031	32157	38176	40443	30606	35192	28621	36161	30977	35156	30940	52123	104639	130606	227699	104375	139712	156287	99742	82671	107665	138810	111176	117408	79074	111436	160972	108232	211349	177066
alpha-linolenate	104384	243397	240294	309287	977061	1592201	3341288	1099349	984365	862712	1310256	665825	377585	520738	3550350	1101245	592288	2327836	141553	177402	238641	106711	128084	190452	109920	77456	101289	124142	83384	108559	68329	98738	103116	138901	231688	221182	2028412	1893275	3515327	1901893	2101860	2891713	2187473	1663018	2173236	2892139	1821150	2594327	1754529	2104559	2434668	1948513	3141861	3150776
linoleate	4743091	5561044	6321092	8024467	21477818	32903681	67686295	21539776	19497324	18967931	20550059	13657370	10000801	10126178	45805359	18693880	12611433	33711891	2325708	2354139	3579416	1746099	1780660	3151013	2298192	1536842	1803904	2500830	1427979	2390391	1445654	1896755	1821093	2205348	2803061	3608564	2787299	2017932	4067364	2431297	2563579	3249651	2726071	1774665	2523472	3402383	2404371	4259871	2549637	2835765	2880850	2074724	3367148	4387098
oleate	5670141	8754996	10206103	12239521	28238534	46934714	82183731	38272199	35436716	30637668	28544018	26224679	16071357	16940926	57547095	32167619	25186646	52836005	2747142	2270868	3521783	1672462	1722859	3209117	2360652	1403338	1704468	2607425	1592191	3407642	1964295	2261957	1731915	2111060	2928347	4024012	17018	21881	26165	27657	24935	24133	25489	21387	28191	27001	20904	20316	18172	19740	18415	23451	23408	28718
2-hydroxyoleate	15643	28243	26685	24723	22871	19454	31825	37150	28837	35810	15319	14864	16318	14912	19067	31471	33865	32671	17722	28699	26599	31240	24079	23079	23685	20683	27791	27541	19365	19862	16194	20756	18746	25028	21309	36173	538715	360706	392425	335572	426694	396430	308457	291272	384571	340098	392101	441701	454942	394294	382054	304176	461466	362816
stearate	1854664	4150950	3031441	2739942	9320757	1640291	6312165	3565115	3503143	3856168	628035	1214808	1135069	2330664	1774037	4521399	10004339	2495259	486909	341514	409124	309335	381844	497166	251299	307539	359105	319019	258603	439594	370520	379614	331014	353899	385950	340235	16779	23688	25019	24451	27334	19691	18093	17851	22977	21250	19654	19713	15912	19998	19288	19053	22457	21298
alpha-hydroxystearate	39858	822788	507942	834553	387532	35506	645515	682792	854708	871333	8571	31506	19894	48469	27935	932326	712989	560375	16136	22752	21771	21748	23634	20295	15560	17252	20703	20491	14990	16355	14258	17233	16719	17729	17662	22516	20441	24154	19705	17290	23418	21915	14647	17845	20430	22615	17348	18833	17153	16941	17172	17060	19243	15366
hexadecanedioate	22465	18806	27919	22888	25715	30199	24754	34786	26710	19413	21397	22839	18687	17404	16588	31801	27849	37315	19227	23297	19071	17014	18712	16915	14034	16088	19107	18714	15605	14800	14343	15208	17306	15556	18998	18611	245223	234153	362526	251311	279685	307051	270969	192753	243988	337841	253746	336644	239958	248397	278463	188386	335994	387392
10-nonadecenoate	15591	25203	29698	38779	92076	137695	403502	123372	110515	90302	74919	58649	36582	38220	174430	99990	65783	178823	21908	231140	308213	216038	206469	35191	211899	22327	217688	287318	141842	28704	12776	186473	26498	218308	323274	348812	85571	81657	116097	93255	94346	92645	72809	55993	84453	78697	69527	76437	49521	55215	34791	64047	105648	75013
nonadecanoate	2875	16773	15725	21436	53339	20972	247684	38452	33964	40709	1196	8732	3165	13526	17746	49496	59696	64942	83552	72537	89788	79922	75527	100063	67775	62151	81133	84689	41188	78608	40395	71054	74707	69586	88366	86201	14324	28693	20737	36061	35167	21510	8472	7807	11577	21622	7219	11254	5534	11334	9696	2976	32940	27080
17-Methylstearate	1802	5472	5344	4389	9074	6664	30436	8517	11207	9160	511	2355	2172	2930	4487	8471	9828	16343	19801	24163	20719	21942	13403	23755	2329	11175	21566	22024	8292	23034	4065	7198	9411	5196	26958	14520	160298	98485	103675	67630	65622	80997	46691	79609	69588	69005	144009	131407	153810	152278	203842	75800	99966	67068
eicosapentaenoate	611642	40091	65566	98542	53780	83723	99390	93316	88853	45018	344956	488113	321261	138533	450049	224254	52116	92605	182507	128254	115766	75334	66243	81924	55046	87906	73916	83493	131956	154214	166194	181848	192079	77735	109963	111060	2628879	1378540	1691332	1119543	1483374	1454149	917409	1233591	1400338	1393424	1948055	2657539	1874367	2180966	2247298	1283093	1680743	1150584
arachidonate	13982455	752789	1637058	2253952	1241157	1932279	2259415	2324263	2033095	1060360	7993529	12941906	9964116	4442765	10707452	5319760	1147053	2438342	2901821	1992524	1711181	1334293	1442984	1801432	1071785	1522833	1410100	1578741	1879802	2669568	2166020	2432978	2220363	1213870	1763215	1605228	166069	92359	102176	68118	99759	96691	57189	77540	82310	87387	140384	213954	146229	172673	164497	74555	96865	77173
eicosatrienoate	1206286	258087	369782	554028	537378	825573	1821077	887877	918306	647355	1974817	2307845	1258516	1133490	6137857	1404448	527723	1116824	178085	133058	104830	70440	88760	107687	57475	77635	84908	94866	115838	211698	145147	174977	129358	73098	103295	93236	64374	79111	75190	60571	77780	64477	45601	41487	63984	66688	68698	66647	54827	67304	89283	54322	89287	62714
eicosadienoate	254117	252557	270728	344202	589800	742235	1765407	651102	625171	553824	812146	526155	416644	413311	1770038	747122	555196	1115778	64059	88235	72770	56798	65859	67319	38961	38706	57287	65823	43079	62151	42725	51911	51341	58172	81826	71824	99036	67371	69646	71100	103632	69815	57273	43872	68634	66142	61502	81686	73625	79915	83464	52055	92895	62788
eicosenoate	256670	411500	325044	354702	997993	969782	2427703	794263	844890	786285	619466	461218	637176	486112	1419795	814331	913385	1182289	95564	69184	65370	61491	88606	85886	44561	40244	61209	59787	39651	76581	58385	77159	96136	52039	75874	55685	579927	412817	353628	427804	570591	579892	361186	374712	461357	359226	269008	292716	381281	326367	257999	400391	566621	315981
arachidate	52907	158011	133727	128128	283994	62671	262265	114291	171501	148401	3915	34449	16325	100087	41975	161600	251895	129096	566943	415226	407995	382176	573979	630378	322467	305684	441575	362607	270261	345046	398084	341863	471698	393771	447469	276612	11271	14263	7878	10136	14727	4830	5109	3817	6347	5607	10252	2168	3697	4827	9809	1719	13587	8665
phytanate	152549	124753	160234	119269	130625	97876	199383	135049	119256	195966	115283	114568	203109	146576	218310	219197	208455	136366	6089	12032	10251	7603	16484	8012	7097	4439	13150			7906	6892	7742	4829	12836	11437	5398	2306944	1638191	1755093	1333675	1710687	1516900	1188998	1204334	1775784	1577629	2154464	2776052	2145437	2761639	2773755	1259414	1750719	1367761
docosahexaenoate	4338657	413655	568964	736674	353648	633152	862101	728917	575821	504235	3595883	5878262	3662574	2353181	5383729	1252957	461666	963261	2814708	2501495	2012878	1693553	1928802	1730320	1339428	1456178	1866856	1965084	2183262	3196781	2097954	2829294	3021607	1449423	2104454	2369156	205915	228488	223380	164345	205244	154230	119965	134694	203414	187401	268369	270456	218040	278063	375722	169627	240704	157593
docosapentaenoate	367395	94332	79312	136688	113701	142370	323892	198880	143314	158025	580318	387574	371251	217820	1448482	281106	96827	226687	254344	299106	226247	178792	209011	184376	133200	144770	204610	198595	212263	275476	197869	298919	324819	171654	234300	251218	198932	189685	199721	162260	194891	152256	125840	139346	187399	176054	221902	276901	188047	259287	267112	159692	217213	152687
adrenate	728555	189292	188089	293446	176537	176767	452750	353856	257298	257272	617818	611525	671427	348081	1434852	565668	213357	466477	221051	209499	179852	138738	175997	154891	118902	124302	169288	181361	157686	270283	168082	214626	203995	147773	186814	180780	13803	14396	9871	17557	22099	10736	8569	8128	11170	9964	5454	5247	8363	7662	5838	9977	21399	7964
13-docosenoate	73820	150671	159226	88622	167577	165977	316847	122356	175733	195724	57192	61878	133781	74161	145909	146866	150968	281695	11508	13289	8185	13243	17775	9664	6048	5889	10574	9046	4216	6030	5224	5972	11833	7959	12735	6416	122512	156264	139932	173684	172874	206717	146754	170475	151119	187948	135328	133881	131843	117971	134087	129465	152932	162777
eicosanedioate	1681	2774	1919	3431	2155	2821	5479	6810	1906	3137	1370	1900	1711	1742	2151	4683	2124	4594	123991	167930	145458	165132	177497	191321	133643	144450	132293	187968	117753	100078	112667	131300	122092	157830	136897	172744	31488	16669	18721	30267	18924	12846	8298	25740	13638	21210	42936	48144	35299	52459	24738	14782	24718	17420
10-pentadecenoic acid	38	113	217	126	282	530	820	460	328	330	236	79	50	113	686	383	151	773	42984	21197	23482	33647	24728	13467	13060	19863	26909	23410	56330	53006	41964	64611	46578	25707	24857	37690	11975	14022	10975	14874	7257	15248	11462	14333	12070	13492	12871	8279	10304	13352	10661	12970	13512	11370
tridecanoic acid	19279	30369	19014	25865	35758	27125	62708	32632	32177	36873	20788	26984	18589	24900	50642	41631	22568	28152	8787	6468	13272	15511	18755	13072	12076	11782	11605	13106	13778	16877	16596	18526	17129	21509	15599	18106	8653	6644	1730	3594	426	1948	870	1279	1681	2125	4151	11603	4423	7522	5062	2813	917	1017
beta-elemonate	18038	23246	41726	21590	28458	11877	59386	31913	24732	26092	33038	27083	24248	12711	48273	37790	32471	42230																																				
oleanate	9310	16072	24257	13907	16484	29228	128889	379477	13858	260657	22846	14357	9361	8375	13226	7862	14280	39992																																				
masilinate	1119	1650	3092	1203	3146	6096	11453	10221	1084	41366	2513	426	1842	798	1722	541	1503	5908																																				
isolithocholate	40615	26673	23902	33227	9302	8145	17659	42945	30120	20331	6935	21693	18122	29876	60741	19465	23458	39226																																				
leucocholate	141046	59935	9980	7314		82809					47352	80948	35789	230575	150498	98581	17361																																					
phenylalanocholate	27177	5564	13723	9826	1275	11438	5289	7543	5255	8784	9044	13871	6500	20480	27867	17259	9496	9225																																				
tyrosocholate	2986	490	165			697	234	215		6	457	1616	258	2391	6415			769																																				
3-oxolithocholate	62828	18835	5356	10097	5932	6534	11225	18316	13110	11778	23260	61104	33654	109072	93289	5333	10067	14755																																				
lithocholate	2310839	987876	639969	834018	172586	376892	439724	895356	798740	490925	1401292	2453480	1033512	2063716	3197463	518887	751969	984128																			3997413	109651	27505	15944	8114	2330725	1495	10555	3028	36295	2134851	5011686	2850426	1556356	184318	132964		5788
chenodeoxycholate	29304316	3745703	2933113	2405343	1537840	1231085	270576	620474	286729	5130001	10817652	3977182	2433784	27619145	29248066	7838372	549246	991024	190606					10006					62140	235311	95331	17262	7572				1336037	1996775	815954	876145	127380	1073967	285857	386139	388310	429358	504079	1617051	437819	1077585	565565	1334728	404662	415051
deoxycholate	36010094	43537739	41196636	33434680	7856437	33737076	22107623	39323685	33448454	31669890	32091029	44432177	18152314	39567786	40408002	45158177	37639797	34246723	126261	38296	19315	18537	2813	20216	6088	11368	20511	21231	31159	154834	29289	62006	40800	21984	31776	23582	4172450	2244527	1423016	1277470	111386	7144732	352183	654548	848796	204970	3295721	7927914	2385471	2680637	717660	1518865	298009	822782
hyodeoxycholate	3098445	4245713	5040294	3704978	434099	1233509	3480265	6609496	4351494	759619	3064867	3154994	1369019	4295687	4341738	4576982	3356695	5338664	310899	19167	8593			113230		8413	18682	1491	185543	635089	185248	122887	38242	2239	3844	28673	10146	11764	6933	4576	477	54978	429	1443	4365	891	8992	21481	6973	9693	810	4550	998	1907
ketodeoxycholate	4556252	2211993	1823663	1487497	607532	2548322	590469	1170707	658618	2483325	3927171	2328883	986672	10900325	4591573	9325024	966109	747726	31969	4133	3505	1318	143	18970	33	1041	1295	511	35618	105375	34121	14231	5184	1643	969	8107	287982	209307	107988	102059	27329	754451	23393	41413	58637	25634	381421	853679	335038	204367	66984	127939	23728	79915
alpha-muricholate	15208539	14832424	11152264	12972157	3618109	10913932	10597087	9236201	9504251	9323871	17211746	15420446	7501995	15449813	16719431	17281760	9225890	16238523	22509	8689	9167	2923	3133	77784	164	2580	5637	3586	18779	56803	18479	6703	1920	6520	10331	8727	403902	439204	445448	155599	45915	3278541	37338	70734	161561	75954	572284	1106826	444789	262387	88309	329295	159802	143486
beta-muricholate	8388474	12190187	15398721	11929468	1561823	15031353	5099193	5283603	9861165	6606113	11124467	8873079	3876718	9406929	12533741	12524391	15580869	10315276	90211	241	181		1000	124360		1303	1408	909	60174	197889	112860	13342	1103	1484	476	190	3413914	178095	64801	19829	51674	8872008	18733	117032	78480	52932	3567047	9915943	5188551	2069498	131033	329660	33964	39390
cholate	15310587	14012693	12750082	7237161	4967180	4481647	1590800	2523490	1299094	11160365	7114851	2486793	1189187	25321377	18697847	24677886	5067766	3582954	981		127			303					1861	11073	2721	1022		1393			17474	829	4692	3675	667	51543	735	3858	7146	2396	39205	107743	45505	30225	2660	5644	163	1718
glycolithocholate	54223					6063	36896	59956	21980	4380	38425	46148	1764	23809	14321																																							
glycodeoxycholate	339144	261309	303242	58314	129682	547357	684607	1195494	760450	775342	184644	174206	16145	114473	319679	199982	30871	20404																																				
glycocholate	34704	17566	38379	6907	19706	102204	6533	6467	7086	59960	29139	15376	3138	32368	72147	50991	3013	6292	61964	14027	59047	32113	94344	7422	9487	57118	66147	122666	30765	109959	54041	42712	28915	84380	17540	20886	8970	4753	2128	2628	579	1241	660	1699	4690	4155	4361	7326	5529	5867	7217	2529	571	1791
taurolithocholate	90231	889884	761850	600661	44525	24975	46208	190381	271892	154461	294536	35516	13808	112932	425790	1255466	879444	384714	67978	38175	85542	55846	9702	15139	10999	62362	105604	34515	26269	112326	37774	84032	48694	65961	30898	36462	1340199	1213271	1341039	1678046	1285251	503178	661945	2071118	2256842	2681124	1220765	1407533	1861468	1558493	790179	974160	359284	918416
taurochenodeoxycholate	4188824	32227010	37504959	8458513	11369458	2313032	2021687	4211174	1841005	105645303	12143886	2967138	954208	6215268	37804110	28124302	4835070	5259376	84207	14098	237060	55496	200046	13812	11005	108621	112428	97711	71470	177789	105541	89015	48974	293585	28540	32228	532916	1417285	1287348	1466408	104729	559250	278065	1235356	1821466	712657	300309	598547	458752	976640	376918	943320	336456	815502
taurodeoxycholate	1502183	51595400	60971751	28246226	3042466	2452954	2432210	18640487	16675677	17751658	6925142	1026475	265093	2637117	9735815	100438424	41215218	8722545	179825	10132	175484	42878	101444	57755	18291	76643	114606	78578	248055	637811	278625	89906	36732	271274	22507	33458	609261	1319213	2271989	2054730	1592910	959482	590061	4566088	4886819	2225133	1296046	1392750	2009337	1295739	327536	1569193	592094	1197908
tauroursodeoxycholate	546865	13624909	15392340	5782919	5607559	2005842	4222696	10229865	3957467	18438512	3622263	342581	169293	2179309	6477556	21924290	4119255	2831480	528488	133202	4080043	895985	3494829	110748	260776	2555675	2869322	2128076	355632	1782843	642620	361231	76825	4587585	578874	517576	1136916	559362	1184984	1258094	1168784	4431033	1578717	2329195	4508990	1679573	6037345	6671918	6342781	1300207	396973	1067333	445186	575076
tauro-beta-muricholate	7361066	213862812	511214417	124090456	307417260	65829406	226285253	410064118	303005392	728448910	75356743	3391228	1084978	29712859	106261594	539284265	227955786	37987453	545	467	482	308	633	909	366	394	347	246	730	978	363	482	323	567	716	483	6976623	14886771	35687384	33697585	22885421	8256109	13277953	75297832	97743972	45582853	9521374	15012203	15712031	12461185	1699764	16150114	10592152	18244745
taurocholate	2313003	171457014	250086371	27613541	135264367	5993098	8612280	25681854	10064921	573364741	12219703	1387155	392527	7265271	29127273	229251044	53083159	12788762	16502	10204	10132	7175	8206	6384	8722	9996	9796	6645	10323	23111	15507	10961	8551	18302	6012	5624	17281	15635	10871	11777	14672	9987	11330	18901	8465	13441	14964	25831	21495	13019	9656	13713	8221	11343
azelate	45214	72799	69996	72289	65291	103943	413775	193846	43244	550010	55407	63927	68690	50301	40784	126187	54971	767096	2787	2505	2453	2567	2510	2060	1948	4315	2591	2492	3116	3035	3449	2829	2369	3636	2690	1418	7123	9365	6782	6746	9400	7490	6534	7460	5966	7417	7273	8325	7277	6981	6090	6954	7066	6255
sebacate	11899	5446	6855	4932	10533	3972	31890	22257	2406	53754	1836	14984	14668	13217	2510	16649	5337	88211	195735	280704	162343	157453	155387	114987	153634	165168	110643	93950	141196	215413	176992	204293	189988	207404	79069	138729	315546	435855	246242	214289	240822	266301	252612	253454	166942	203653	214845	327142	289120	272600	259367	268343	106957	153763
p-cresol glucuronide																			337499	520940	361687	208311	513230	163939	301693	292346	288708	290055	307446	279840	349547	284952	313045	380658	295088	104956	287203	452937	225900	462602	527466	168420	490151	414231	205830	171220	238310	344144	346217	108444	227087	398105	355365	199519
3-methyladipate	1301	2062	2502	3178	2576	1490	12562	2938	1189	2508	1447	1114	1745	1435	1360	2210	1640	3364	3867	2480	2637	3349	6731	2578	3140	7992	1905	1145	8156	4929	6403	2986	2591	5659	4700	1589	7043	7864	8130	14201	18357	17582	10553	25866	7402	5644	17382	9852	14295	4703	5355	14414	10492	5811
acetyltyrosine	7136	3882	3628	2491	8412	3218	6056	8236	5421	5819	5431	4675	5812	3437	7491	5676	3840	2582	2548	2939	2065	1589	2036	838	1763	1779	2509	1309	2454	1729	2501	2676	1727	2015	1712	1430	3451	2100	1919	1995	2477	2166	1683	2167	2177	1913	3641	2720	4129	2951	3132	2599	2067	1870
formylmethionine	6105	4661	5589	5526	7584	5131	4655	7944	3922	6578	10511	7788	3706	5173	12782	5520	5133	5999	2244	1521	1434	1349	1375	1197	1158	1379	1311	1098	2116	1569	2680	1990	2272	2015	1309	1537	935714	522090	582243	519152	632729	641148	484807	579526	635627	528690	826453	702350	948491	795474	847173	539262	557896	508716
glucose	82557	122177	129394	104982	117850	64489	104105	172141	99089	149297	105676	74681	52609	47999	96719	153149	96554	141351	847656	595710	646602	644146	587433	693886	526859	599543	645541	487679	793749	835104	853949	890515	740009	692223	743252	719675	2091	1824	1577	1114	1659	898	1815	1006	1038	1257	2413	2266	2851	2501	1495	1470	1537	1015
methylcysteine	204			2					77				12		1	99		61																																				
N-acetylalanine	1573	747	1125	1364	1429	877	1214	2019	1369	1974	1662	1354	743	889	1318	1307	1047	1165	1979	1599	1562	1376	1270	835	1227	1489	1086	1093	2271	2023	2704	2601	2468	1715	1465	1349	280		18142														20815	
oxypurinol	199820	110644	106335	224102	140760	71608	135127	164115	182300	129538	189336	276574	215841	80207	103078	298073	127322	255343			6253			51989											4878		1935	1154	1945	1432	1791	1445	983	1692	1692	1233	3021	2447	2023	1732	2541	1438	1708	1155
palmitoylethanolamide	19388	4128	13037	18845	483	3266	2437	6965	19748	28348	9470	46807	11477	15000	13001	20356	23743	18088	1919	1335	1186	1138	1452	1286	878	1123	1088	996	1473	1992	1327	1780	1380	1000	1019	894	21939	4986	5734	4184	5664	4399	4317	4632	3269	2768	10391	14776	12811	9518	10002	4602	4009	3496
phenyllactate	90621	37427	496980	261758	81071	154127	893094	626446	139896	88994	70786	52742	126773	83328	134502	121425	60822	12655	21736	4476	3468	3500	4692	3058	2475	3343	2623	2411	9380	14273	12422	9675	10625	4498	3121	2889	519090	316277	357911	271262	387648	405966	337536	347445	253550	238550	558894	1019500	613583	520422	429724	186394	266341	281294
p-hydroxyphenylacetate	56549	48172	20964	13407	9396	114369	13662	16332	10965	12516	63829	65364	42655	39364	24669	13658	15703	10488	657311	256318	322358	187346	289064	180651	224161	285499	144428	195770	447724	828861	428952	487560	379248	242338	196402	174530	179562	134402	120384	109189	248514	92061	118807	133755	171561	120934	202897	185954	325693	306601	63594	64797	142413	114757
porphobilinogen	47904	57044	64683	33308	406273	226465	40591	253963	180759	99257	293033	79660	25391	120284	49486	22790	21121	27479																																				
ribothymidine	1908	648	1031	1614	990	1233	1281	1557	1357	2338	1899	1653	887	915	981	1577	1422	1637	448647	282098	250165	397002	322138	256618	316848	354194	298472	236904	460989	253274	540465	460693	271808	350677	213379	225583	15971	13197	7673	15463	12110	9398	11626	8813	10675	13885	9742	12066	13613	12705	10793	11250	12005	13217
urobilin	3757	140309	394089	290874	32111	750	258962	409799	224325	128706	2301	5956	159	557		309285	147801	729844																																				
nervonic acid	46446	124892	103495	100328	81291	32439	116890	67191	118514	118547	11809	37274	54369	67641	108816	125867	136186	107643	7533	5667	2798	5475	5730	5186	2021	4401	4500	5632	2778	5932	3287	6120	8666	3287	5126	3939	1083	1284	1397	1284	1361	997	1463	1177	1353	1090	1308	1593	1477	1339	1244	1245	1261	1170
9-cis-retinoic acid	2730	2446	2280	2591	1692	1793	8308	2508	2917	2904	3250	3026	1578	2740	2261	2646	2373	3223	915	729	825	869	794	679	812	865	942	1016	788	944	869	725	797	1367	788	915																		
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
15R-15-methyl PGA2	QI_32365	347.2226	9.32	Internal Standard
15S-15-methyl PGD2	QI_30490	365.2331	8.27	Internal Standard
15S-15-methyl PGE1	QI_30216	367.2488	8.14	Internal Standard
15S-15-methyl PGE2	QI_29968	365.2331	8.02	Internal Standard
15R-15-methyl PGF2a	QI_29585	367.2488	7.83	Internal Standard
12.13-diHOME	QI_32878	313.2386	9.73	HMDB0004705
9.10-diHOME	QI_33224	313.2383	9.95	HMDB0004704
13-HODE	QI_8981	295.2275	11.21	HMDB0004667
10-HDoHE		343.2277	11.55	HMDB0060037
11-HDoHE	QI_9450	343.2275	11.65	HMDB0060040
5-HETE	TF_01	319.2274	11.94	HMDB0011134
9-HETE	TF_02	319.2274	11.83	HMDB0010222
11-HETE		319.2274	11.55	HMDB0004682
12-HETE	TF_03	319.2276	11.69	HMDB0006111
15-HETE	TF_04	319.2274	11.37	HMDB0003876
12-HEPE		317.2122	10.98	HMDB0010202
15-HEPE		317.2123	10.81	HMDB0010209
PGF2alpha	QI_28680	353.2336	7.4	HMDB0001139
sphingosine 1-phosphate		378.2414	10.26	HMDB0000277
levulinate	QI_4697	115.0388	1	HMDB0000720
hydrocinnamate		149.0596	5.91	HMDB0000764
mandelate		151.0401	1.95	HMDB0000703
2-aminooctanoate		158.1175	1.44	HMDB0000991
2-hydroxyoctanoate		159.1027	6.45	HMDB0002264
3-hydroxyoctanoate	TF_05	159.1015	5.59	HMDB0001954
caprate	TF_06	171.1391	10.54	HMDB0000511
indoleacetate	TF_07	174.0561	3.98	HMDB0000197
3-hydroxydecanoate	QI_30203	187.1331	8.13	HMDB0002203
3-hydroxyhexanoate	TF_08	131.0701	1.57	NA
5-dodecenoate		197.1547	11.28	HMDB0000529
dodecanoate	TF_09	199.1704	12.19	HMDB0000638
undecanedionate	QI_27414	215.1283	6.82	HMDB0000888
myristoleate	QI_10401	225.1856	12.55	HMDB0002000
myristate	QI_11517	227.2011	13.62	HMDB0000806
dodecanedioate	QI_29142	229.144	7.61	HMDB0000623
pentadecanoate	QI_12247	241.2173	14.24	HMDB0000826
hydroxymyristate	QI_9887	243.1961	12.1	HMDB0002261
palmitoleate	QI_11785	253.2171	13.84	HMDB0003229
palmitate	QI_13155	255.2327	14.82	HMDB0000220
16-hydroxypalmitate	QI_8538	271.2279	10.78	HMDB0006294
tetradecanedioate	QI_31891	257.1757	9.03	HMDB0000872
10-heptadecenoate	QI_12489	267.2329	14.42	HMDB0060038
heptadecanoate	QI_14188	269.2486	15.33	HMDB0002259
2-hydroxyhexadecanoate	QI_11383	271.2279	13.54	HMDB0031057
alpha-linolenate	QI_11170	277.2172	13.38	HMDB0001388
linoleate	QI_12109	279.2327	14.13	HMDB0000673
oleate	QI_13509	281.2484	14.95	HMDB0000207
2-hydroxyoleate	QI_11770	297.2433	13.81	NA
stearate	QI_15063	283.2642	15.79	HMDB0000827
alpha-hydroxystearate	QI_12992	299.259	14.77	HMDB0062549
hexadecanedioate	QI_8071	285.2071	10.34	HMDB0000672
10-nonadecenoate	QI_14349	295.2643	15.42	HMDB0013622
nonadecanoate	QI_15919	297.2799	16.24	HMDB0000772
17-Methylstearate	QI_15672	297.2799	16.11	HMDB0061710
eicosapentaenoate	QI_11040	301.2172	13.25	HMDB0001999
arachidonate	QI_11914	303.2327	13.96	HMDB0001043
eicosatrienoate	QI_12508	305.2485	14.44	HMDB0002925
eicosadienoate	QI_13785	307.2642	15.09	HMDB0005060
eicosenoate	QI_15179	309.2798	15.83	HMDB0002231
arachidate	QI_16706	311.2954	16.68	HMDB0002212
phytanate	TF_10	311.2956	16.06	HMDB0000801
docosahexaenoate	QI_11639	327.2328	13.74	HMDB0002183
docosapentaenoate	QI_12062	329.2485	14.1	HMDB0001976
adrenate	QI_12956	331.2642	14.74	HMDB0002226
13-docosenoate	QI_16686	337.3112	16.66	HMDB0002068
eicosanedioate	QI_10682	341.2697	12.87	NA
10-pentadecenoic acid	QI_11011	183.1381	10.43	NA
tridecanoic acid	TF_11	213.1855	12.93	HMDB0000910
beta-elemonate	QI_13218	453.3373	14.83	HMDB0034963
oleanate	QI_11307	455.3531	13.49	HMDB0002364
masilinate	QI_9298	471.3479	11.52	HMDB0002392
isolithocholate	QI_9026	375.2904	11.27	HMDB0000717
leucocholate	TF_12	520.3644	9.21	NA
phenylalanocholate	QI_32406	554.3485	9.34	NA
tyrosocholate	QI_30177	570.3435	8.1	NA
3-oxolithocholate	QI_10017	373.2747	12.19	NA
lithocholate	QI_9776	375.2904	11.97	HMDB0000761
chenodeoxycholate	TF_13	391.2849	10.11	HMDB0000518
deoxycholate	QI_8049	391.2854	10.32	HMDB0000626
hyodeoxycholate	QI_31586	391.2854	8.82	HMDB0000733
ketodeoxycholate	QI_29830	405.2646	8.16	HMDB0000391
alpha-muricholate	QI_29239	407.2802	7.65	HMDB0000506
beta-muricholate	QI_29851	407.2802	7.94	NA
cholate	QI_31322	407.2801	8.7	HMDB0000619
glycolithocholate	TF_14	432.3103	10.44	HMDB0000698
glycodeoxycholate	TF_15	448.3064	9.07	HMDB0000631
glycocholate	QI_29314	464.3015	7.7	HMDB0000138
taurolithocholate	QI_32162	482.2946	9.19	HMDB0000722
taurochenodeoxycholate	TF_16	498.2894	7.85	HMDB0000951
taurodeoxycholate	QI_30107	498.2894	8.09	HMDB0000896
tauroursodeoxycholate	QI_27521	498.2894	6.87	HMDB0000874
tauro-beta-muricholate	QI_25701	514.284	5.92	HMDB0000932
taurocholate	QI_27756	514.2838	6.98	HMDB0000036
azelate	QI_23222	187.0967	3.71	HMDB0000784
sebacate	QI_25542	201.1125	5.81	HMDB0000792
p-cresol glucuronide		283.0823	1.81	HMDB0011686
3-methyladipate	QI_6243		1.34	HMDB0000555
acetyltyrosine	QI_5186	222.0767	1.09	HMDB0000866
formylmethionine	QI_5405	176.0377	1.15	HMDB0001015
glucose	QI_2462	179.0551	0.77	HMDB0000122
methylcysteine	QI_3136	134.0293	0.81	HMDB0002108
N-acetylalanine	QI_4226	130.0497	0.98	HMDB0000766
oxypurinol	QI_2996	151.0249	0.82	HMDB0000786
palmitoylethanolamide	QI_11128	344.2805	13.31	HMDB0002100
phenyllactate	QI_21627	165.0547	2.3	HMDB0000779
p-hydroxyphenylacetate	QI_6386	151.0401	1.43	HMDB0000020
porphobilinogen	TF_17	225.0881	0.98	HMDB0000245
ribothymidine	QI_4137	257.0779	0.99	HMDB0000884
urobilin	QI_26052	593.335	6.21	HMDB0004159
nervonic acid	QI_18384	365.3423	17.59	HMDB0002368
9-cis-retinoic acid	QI_10325	299.2015	12.48	HMDB0002369
METABOLITES_END
#END