#METABOLOMICS WORKBENCH jravilap_20250815_103924 DATATRACK_ID:6296 STUDY_ID:ST004132 ANALYSIS_ID:AN006848 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           	HILIC
CH:INSTRUMENT_NAME               	Shimadzu Nexera X2
CH:COLUMN_NAME                   	Phenomenex Luna NH2 (150 x 2mm, 5um)
CH:SOLVENT_A                     	100% water; 20 mM ammonium acetate; 20 mM ammonium hydroxide
CH:SOLVENT_B                     	75% acetonitrile/25% methanol; 10 mM ammonium hydroxide
CH:FLOW_GRADIENT                 	Elution began with 10% mobile phase A and 90% mobile phase B, followed by a
CH:FLOW_GRADIENT                 	linear gradient to 100% mobile phase A over 10 minutes. The gradient was then
CH:FLOW_GRADIENT                 	returned to 10% mobile phase A over 2 minutes and held for 13 minutes to
CH:FLOW_GRADIENT                 	equilibrate the column. MS acquisition stopped at 16 minutes.
CH:FLOW_RATE                     	400 µL/min
CH:COLUMN_TEMPERATURE            	30°C
CH:INTERNAL_STANDARD             	Inosine-15N4,Thymine-d4, Glycocholate-d4, CIL NLM-4264-0.01, DLM-2742-0,
CH:INTERNAL_STANDARD             	DLM-1089-1 respectively
#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               	ST004132_AN006848_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	CP1	PV1	CC1	CP2	PV2	CC2	CP3	PV3	CC3	CP4	PV4	CC4	CP5	PV5	CC5	CP6	PV6	CC6	CP7	PV7	CC7	CP8	PV8	CC8	CP9	PV9	CC9	CP10	PV10	CC10	CP11	PV11	CC11	CP12	PV12	CC12	CP13	PV13	CC13	CP14	PV14	CC14	CP15	PV15	CC15	CP16	PV16	CC16	CP17	PV17	CC17	CP18	PV18	CC18
Factors	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:19	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:41	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:63	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:5	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:27	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:49	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:18	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:40	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:62	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:4	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:26	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:48	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:3	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:25	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:47	Sample source:Cardiac Puncture | Strain:C57Bl6 | Injection order:16	Sample source:Portal Vein | Strain:C57Bl6 | Injection order:38	Sample source:Cecal Contents | Strain:C57Bl6 | Injection order:60	Sample source:Cardiac Puncture | Strain:129 T | Injection order:10	Sample source:Portal Vein | Strain:129 T | Injection order:32	Sample source:Cecal Contents | Strain:129 T | Injection order:54	Sample source:Cardiac Puncture | Strain:129 T | Injection order:6	Sample source:Portal Vein | Strain:129 T | Injection order:28	Sample source:Cecal Contents | Strain:129 T | Injection order:50	Sample source:Cardiac Puncture | Strain:129 T | Injection order:15	Sample source:Portal Vein | Strain:129 T | Injection order:37	Sample source:Cecal Contents | Strain:129 T | Injection order:59	Sample source:Cardiac Puncture | Strain:129 T | Injection order:8	Sample source:Portal Vein | Strain:129 T | Injection order:30	Sample source:Cecal Contents | Strain:129 T | Injection order:52	Sample source:Cardiac Puncture | Strain:129 T | Injection order:9	Sample source:Portal Vein | Strain:129 T | Injection order:31	Sample source:Cecal Contents | Strain:129 T | Injection order:53	Sample source:Cardiac Puncture | Strain:129 T | Injection order:14	Sample source:Portal Vein | Strain:129 T | Injection order:36	Sample source:Cecal Contents | Strain:129 T | Injection order:58	Sample source:Cardiac Puncture | Strain:129 J | Injection order:20	Sample source:Portal Vein | Strain:129 J | Injection order:42	Sample source:Cecal Contents | Strain:129 J | Injection order:64	Sample source:Cardiac Puncture | Strain:129 J | Injection order:11	Sample source:Portal Vein | Strain:129 J | Injection order:33	Sample source:Cecal Contents | Strain:129 J | Injection order:55	Sample source:Cardiac Puncture | Strain:129 J | Injection order:7	Sample source:Portal Vein | Strain:129 J | Injection order:29	Sample source:Cecal Contents | Strain:129 J | Injection order:51	Sample source:Cardiac Puncture | Strain:129 J | Injection order:17	Sample source:Portal Vein | Strain:129 J | Injection order:39	Sample source:Cecal Contents | Strain:129 J | Injection order:61	Sample source:Cardiac Puncture | Strain:129 J | Injection order:12	Sample source:Portal Vein | Strain:129 J | Injection order:34	Sample source:Cecal Contents | Strain:129 J | Injection order:56	Sample source:Cardiac Puncture | Strain:129 J | Injection order:13	Sample source:Portal Vein | Strain:129 J | Injection order:35	Sample source:Cecal Contents | Strain:129 J | Injection order:57
thymine-d4	1947429	1764564	2228667	2220645	1878791	2020665	2088205	2079530	1972094	2027458	2008012	2094514	2116471	2115710	2152726	2169359	2197705	2003606	2405210	2237691	2043596	2284612	2225000	1983222	2215313	2054045	1793500	2289319	2336144	2139915	2226500	2085565	2032599	2339849	2093558	1925995	2165492	2225739	1916952	2232569	2329309	2283066	2492868	2385019	1988611	2038426	2141169	1814569	2082838	2273986	1908660	2382869	2168601	1886854
inosine-15N4	362514	369311	436387	500802	402300	453360	412902	423749	452895	471882	349188	497772	440228	327724	500354	346265	437341	440630	445285	449502	305488	452042	436696	343642	346978	394087	320996	443912	420421	352336	452776	406915	324117	353732	374041	323508	393962	376317	331522	481139	473564	530507	455024	437836	331507	361145	373183	331664	328718	411143	367704	344080	365297	305687
glycocholate-d4	2531588	2313720	2721997	3237156	2662288	2579643	2610646	2345446	2496093	3109226	2281940	2536967	2808347	2265304	2524907	2392707	2344441	2576943	2856356	3097855	2574141	2981723	2919469	2517375	2287906	2295446	2524374	2894165	2667568	2453334	3041180	2823132	2537704	2412938	2177844	2492267	2610224	2402417	2425784	3106181	3327117	2739199	2978593	2821874	2460880	2348599	2291329	2502810	2206886	3252107	2528660	2454074	2321534	2359800
1-methylhistidine	88466	81163		103118	96090		112689	117714		84356	81015		120305	104344		146353	149447		114449	107885		86844	90635		127265	138333		94026	91853		102288	98793		115126	116909		79964	89532		73915	73826		109111	118758		106388	116836		102424	121374		103371	90132	
1-methylurate			16685714			15796133			9982774			23931812			14869823			4545533			2338844			4379324			3388602			1404905			4060876			1898443			24674759			7961518			3308186			2467128			2126298			1137836
1-methylxanthine			15621660			8833966			2838785			34558276			7903877			37632335			10199621			9195793			6089746			3679665			11192354			6524769			8648220			3986641			7325474			1773643			1398342			3130460
2-aminoadipate	34799	33147	29592	26691	28970	14777	35656	38879	16274	28524	30832	32045	24336	24885	8439	40375	40743	14463	2548	3131	5627	1521	1491	488	1218	2068	5868	1391	1406	2859	1434	1785	2279	1687	1273	2821	3159	2444	13306	1053	1180	3130	735	1388	18168	3244	2950	11432	1456	527	7811	382	691	6923
2-aminobutyrate	80035	73215	62912	71740	76349	58743	106374	123701	43414	87237	104402	64738	96507	100850	32162	73958	78677	63851	53593	54276	98051	42736	48384	76369	57326	58023	52523	43953	45393	109258	42751	44329	117294	50628	52789	58347	54166	59285	33717	32207	37286	27139	62231	68653	23939	60844	65206	41796	57045	57824	39860	70268	71093	117310
2-aminoheptanoate	3557437	3787835		474686	484823		4048959	5463692		1668421	1538500		2655834	2323154		383548	320659			45885											71618				93313						63293					137215	184372					231952	125811	
2-hydroxy-3-methylbutyrate/hydroxyisovalerate	2712200	3154632	2982040	3194414	2543644	1845257	2937589	3676889	1864012	2689623	2387900	2219682	2773551	2562394	1568542	2305540	2957977	1522741	1503570	1167559	1261428	1443281	1418237	1769745	1248163	1749098	1799337	1911296	1722455	1339149	1671851	1393404	1229366	984703	1474467	1404251	1416165	1589077	2164067	1848847	1396586	1505634	1415467	1351656	2069631	1226345	1611309	1612052	1040895	1193585	1823812	1479397	2490007	1213665
2-hydroxy-3-methylpentanoate/hydroxyisocaproate	508402	683185	1181811	608965	510357	431107	443526	618916	361389	639120	503609	1045934	442906	348487	255128	361217	569643	322836	404997	311367	254731	309498	309818	289362	272461	438114	142510	572447	443950	166979	338662	312180	466579	279181	443395	189314	399912	471508	580365	342048	263110	456932	374099	372946	129286	302424	391592	139946	291835	407674	141311	349700	670231	345054
2-hydroxyglutarate	98001436	91918379	62934304	133825569	118561883	42991554	102109452	105425857	39456809	125011778	120350513	38112994	92291891	89598579	29146852	104519661	102611231	32589032	56685803	55508267	83855638	49750078	38535184	66070706	40198129	42956941	92873417	56761745	61840656	41075073	49903103	64044984	83567775	41544173	45661430	99382975	51047615	74206702	103810448	39444180	33619516	21476281	37186727	35827316	66447846	46068398	49620934	68416243	35133842	53085225	67288983	31307030	38771766	54977849
2-phosphoglycerate	1057895	2355328		751774	743080		529425	715766		1514312	954781		726247	643123		510675	299466		444531	1398020		1146045	668588		379925	720509		717843	514936		1062151	686635		330250	563510		705286	1157482		1339081	749182		428489	488678		1879832	1090961		978769	617931		226291	681133	
3-3-hydroxyphenylpropionate			816524			340555			355105			371791			130441			541107			267314			255846			10112			78852			1195508			469271			475085			923515			2353492			1895407			448158			511998
3-methyladipate/pimelate	3174252	4501579	2276458	3584250	4220407	2220809	4674782	6500115	2640441	4120616	4441881	2413562	3272219	3281668	2745867	3224140	3662471	2241942	5181016	5422676	3698157	3885212	4264528	3093824	4040417	4623961	6243823	5915213	4316563	3691102	4236324	3655925	3737133	3760396	4488293	4619368	4030774	6165335	3938133	3464784	3659986	3064642	4102081	3961459	11783979	4615574	4748418	3308468	3262787	3558043	2738158	2914669	3219105	2897515
3-phosphoglycerate	37170	75672		19305	22183		17346	18382		44717	31886		24771	20119		15697	8785		15225	59380		36973	23802		12524	19608		24869	15599		35288	29739		9780	15984		26513	39970		46570	29021		17545	15507		66571	32949		32786	21674		12037	21733	
4-hydroxybenzaldehyde	161653	648404	183983	148896	252170	138301	37267	42725	127905	441752	313663	42794	76043	79847	147526	56457	30548	264240	45329	455902	295193	314910	184965	182971	56809	152246	117413	144567	143141	255289	258833	200945	149254	47558	109282	243614	173231	283776	150138	271797	199727	97294	61857	53146	152363	410987	242411	126112	194926	132104	176819	27691	99925	445707
4-hydroxymandelate/homogentisate			1753456			1724052			1188581			1999947			1232357			1210846			2690447			2166147			4399365			1364247			2501383			1387766			7682198			3830908			4856522			3322442			2352517			1925480
4-hydroxyphenylpyruvate			1227206			970484												3207774			15030418			6821996			6638983			5786582			5352019			8797132			10484692						8797385			9998120			7467745			16410868
4-pyridoxate	36989	23725	59643	49590	53422	52821	41343	39765	58533	58028	57692	44228	62575	55693	49685	48037	49179	61655	93163	74036	28652	78087	80590	26363	35381	37294	82449	107721	95299	35730	67067	67480	29376	32330	36731	27117	64227	66054	89720	15667	17900	44633	50718	49024	162321	39503	38356	50119	37897	63377	42871	21019	18358	56017
6-phosphogluconate	1401201	3869498		921404	1473912		885345	1315208		2073259	1834147		923611	1033756		620497	180463		376254	3026680		1605867	1290157		424935	925293		909250	1076465		1090664	1295194		229830	557305		724072	1360658		1605222	818788		568004	720031		3744933	1425474		2114458	1410652		697864	620230	
7-methylxanthine			1119023			2058573			1352231			798551			1510401			2531586			727583			1060378			2226465			691596			484414			789152			2446818			1663901			4236367			1332906			1191210			729256
aconitate	186526413	207102479	132117621	199504455	195266794	126646748	217461399	265976036	102984468	198905646	206935112	169543974	170858186	160621623	256997070	169862082	195036942	139842886	163970374	153312897	109497581	127889250	127611106	105213627	116548369	144653326	222043471	182719574	178389654	127511379	152893865	146418688	112532785	120810847	152953054	186573960	150585360	201195113	201229940	117640339	133587006	110271833	119342125	122703108	322053179	146097303	166463243	152770563	112852575	124065643	77967012	110569551	170005885	86128342
adenine	500466	505274	903053	509997	398893	569898	370590	386229	712833	517651	431670	661315	293642	310036	632193	381722	366039	467694	865823	1335549	1179428	892670	671149	1067503	511429	756206	902428	1076440	914142	723958	1334972	1041314	1449964	513493	800602	948706	1410581	1722617	1182585	976152	734429	508392	733224	813007	1170593	891978	670737	924256	778078	682567	1434541	722243	423839	919736
adipate/methylglutarate	4777566	5716843	4583183	4707001	5994734	7276472	4125209	5918393	5968703	4401178	6784698	5320726	3614068	4298374	6660776	4255200	4953160	7489536	11474843	11329898	8795101	8207624	10124616	7576323	9272014	8889976	10930738	15036368	14100645	8377121	8278175	8814886	8735614	9048894	10487276	10146037	12035188	15538928	9287868	5078965	8039033	5628070	9934131	10681197	11879978	11160559	10683404	9066261	10350520	11591362	8543399	8549366	9042674	6939744
adonitol/arabitol	293184	247752	419101	273944	278616	620282	274565	248603	630073	330146	358678	424621	323995	317297	426008	430426	349300	421601	517851	519869	399821	523850	521982	304208	550989	499829	483329	570486	759228	310211	442575	473044	302239	513375	474610	880166	554958	533813	443415	364222	450745	405029	580894	584484	840962	551358	401648	629982	455004	494617	531177	522122	439303	505385
ADP	968904	2996138		595869	806950		194503	269015		1189306	1855609		434152	841409		417063	274665		425390	2863210		1872284	1664890		902994	1184881		1388357	578733		1459341	1029638		259524	797516		1336909	2055419		2201319	870177		871248	615734		3196755	2008605		2112196	667894		660812	366864	
alpha-glycerophosphate	137346	128222		130098	110145		225930	255924		137988	143925		146172	128877		153386	134496		149698	248044		157203	167499		87935	132833		172396	199341		156358	150510		123185	173204		202780	249150		138222	182774		121615	143151		188553	195253		169119	149371		200035	145526	
alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate	296595962	278144501	474018027	341420697	327227674	638865369	374294557	361643100	497030990	335066124	353894769	611081989	439112973	386463007	470073473	603528726	552638960	406564053	486525572	409187558	537646614	442701504	393036747	608029081	683338977	640339367	513508496	603536295	631160477	339234379	554556708	516841138	659780031	596818381	557693948	495272743	480313099	423506791	237014918	283178372	354123323	854051468	476022160	501346782	326091988	508015092	483730663	227908463	685682711	743060433	310838151	918183895	877541763	292152710
alpha-keto-beta-methylvalerate/alpha-ketoisocaproate	387399848	271573803	167103987	390018252	322481100	221484210	314310080	345093329	111657902	476550593	441576588	36599210	389638179	434812475	144196956	439155803	449687309	304366561	491784821	351558459	627445908	280691021	288804575	406042943	410160060	381299632	280875626	532632660	404871831	410190192	364898623	308945705	266024785	589541030	573103902	553161100	456196796	448391592	483403705	304733129	280849052	67800894	482552061	462360056	175791123	484373992	557857243	392126552	541968768	624708624	275445912	491387992	524502777	1003085208
alpha-ketoglutarate	71530742	42528001	10540016	100643137	95343462	13683897	53052144	37284739	7751973	97930400	99649459	3938484	58408978	66061309	18966031	75513562	53379824	37757771	76419001	59352621	201602996	37390646	38401030	92566515	67427290	42822459	58150720	89743059	101334112	100345307	52479131	53891899	68976465	87465450	71686545	112034207	85896861	58602133	117652971	44689278	62164669	11362010	50377800	50157491	62183604	72706020	62037798	70506460	67139914	80061501	53022084	51457296	56819700	287428564
alpha-ketoisovalerate	133531489	88433468	38057018	192401950	128727671	50443255	111038081	123637183	32608579	168115610	147148316	8563391	110553419	133801160	43991235	144153727	146293561	101655979	199945890	113516452	149382007	103867120	94888085	109858221	121749465	110538130	70390329	194404026	127659699	128925591	145199701	100683261	85853037	178397693	163102791	132806929	148297790	148432647	118619112	155843112	93000967	24198585	165792569	140041333	52211446	145168356	165463464	95605041	140891209	162741872	71810070	154042484	159866844	279141125
AMP	1484390	8127421		1333794	626606		384810	202498		2320693	3259265		760645	1741985		1177076	330526		994550	10086169		2949697	2725941		1907526	3519831		4415490	814916		3364787	991620		874881	1326915		1783721	3155674		7697030	1272987		2233863	1609423		4721061	2390873		3500095	818671		1360635	1028741	
anhydroDglucose/3-hydroxymethylglutarate	531532	472841		570742	562225		476292	501303		670644	661633		490448	446564		560819	599087		584682	482131		428725	446565		411016	456822		671898	631809		582613	529893		466280	519799		442452	539287		321798	357098		408547	431523		448743	496802		451582	615587		334715	385167	
aspartate	2736956	3913698	2124530	2100309	2069767	1899543	3326087	3954760	2111755	2255877	3901532	1895432	2076715	2162122	928325	2174816	1611537	2107818	2307293	3063295	3398290	2343008	1846357	2471165	2177731	1729533	3012969	2797435	2311375	1869138	2918213	2567142	2166708	2703756	2613473	3087598	2667209	2974490	2791776	3266952	4102746	840037	2534844	2123654	1718071	4334493	4485581	2975465	4424298	3119507	2662877	3003444	3028759	3822142
ATP	744030	1376787		890337	1559602		199455	162625		1121091	1820049		636355	601164		421312	365116		422177	1507615		1948496	1746113		1154582	796259		993993	1167204		1627811	1994272		433035	550309		1031660	1900560		1341570	1138430		721718	515925		3601998	1969094		1911722	1651326		565557	307398	
butyrate		42663050	32504956			50663122		45065914	31822219			34939120			23488855		37314178	63623211		48613856	42789361		32389071	42113595		33695040	53442770		80012809	59597790		47054475	67453407		50802483	70713872		31891243	27149142		36789710	35583688		41018262	29790373			29409366			25808301		50124927	50500227
chenodeoxycholate/deoxycholate		1210837072	590139992		501753128	496654064		1510185343	841478951		445223173	169798923		798976671	766483454		324520465	921302963		745675816	749824206		170326483	621399047		242624150	502127495		1160525642	828980734		473358611	648538427		550339161	537851179			57024087		1051264801	396308048		121647981	237720317		219807192	684689078		224031754	610044817		187153409	361297543
citrate/isocitrate	27442403	31490141	22687794	28825478	27089324	21953995	30174196	36708201	15970312	28111849	28867327	24276879	24809973	22723909	34659674	26884425	30413600	18281038	24941425	22954498	10614727	19853199	20023337	11067598	19722441	24029522	29949376	25945298	25942092	13823527	22933414	22280525	9371800	20730576	25265651	24472037	22911126	30102683	29090365	18339424	21962703	7371668	19504942	20171916	32377048	21862759	25746776	19581826	17517793	19021265	6607568	16620387	26427876	6835845
corticosterone	5899720	6724390		4388111	4443614	19296826	5218280	6504623	5866744	6050532	6440583		4406389	4043762		4737374	4807351	13471263	8468798	7879117		8217429	8995095		5105133	5260961	11648521	9063290	6996383	37347416	7947153	8015199	16811462	4784952	4709635	9262937	7193205	7456687		7582466	8702355		7367599	7245688		6065641	6849709	8626158	5189461	6210197		7947579	7517736	23962880
cytidine	2944109	2577847	6489527	3407517	2369386	5516792	3380264	3007175	5587248	3253293	2673488	4940201	4059339	3916267	3191913	5148361	5131765	3235867	7016366	6865248	5415011	7403831	5791773	5839262	7872587	7094596	9733185	10318022	11633645	2975702	6516599	6163013	4611650	7831278	8694213	6852373	7659517	9758675	5494727	4806372	5710943	2281620	8188889	7703004	3748770	7078654	7160001	4144199	9525658	12341141	3981774	8769760	10769445	6432747
erythronate/threonate	92148589	83584905	319971543	101035348	110817845	200320609	109921721	100872213	336731291	139422019	111721321	420537045	98655421	83380271	67067613	89371615	87749349	56320452	107897523	104963363	117231617	111595938	102546366	59068454	57334013	100084387	88344029	78523360	80398326	58614680	112850922	107489875	51731007	69868480	67609579	97163997	135085064	136461560	126429726	66626389	72120838	85578053	79541076	89000190	71401536	89368065	81586209	134718712	97965682	84973749	118411730	81746540	67695278	67320131
ethyl glucuronide	4840048	4125097	7685035	3519355	3311414	7972937	9945805	12190802	6494280	5048849	5297007	7060151	18037490	18803029	5450850	17762906	19970727	5628872	21454141	22234354	7801475	10488517	11457974	6314024	4635364	5131415	11192396	9615970	8010875	7621669	9261220	10197259	6879453	7139905	8038072	7738685	13532485	15045060	11482478	8912045	8985348	8133583	4675656	5273587	9376155	9929303	10845597	18644266	5501652	4772609	14381158	7524018	7511583	11514774
fructose/glucose/galactose	15709593	14227513	6833725	13166426	13807486	9172752	12480521	13099571	7377133	12986247	15433192	6344816	14177443	15292358	6190511	13464886	12378731	11219461	10240704	10556304	17385506	10083226	10746253	11281072	9283324	8996791	19976987	9688272	10044937	13554888	10561760	10849503	16324866	10072400	9383602	17089828	10034565	10058300	7901834	9586049	11009712	5071568	8765994	9372900	6040901	10704579	10008204	9083941	10054753	10460257	6984175	9259140	8416240	11461605
fumarate/maleate	1650265	1440095	969718	1966846	1736382	562587	1853116	1652364	840834	2319177	2165226	774256	1389417	1438177	285663	1468781	1263729	300633	1840867	1647549	3839976	1065841	1028905	4625684	1113288	1147697	4411909	1709839	1691932	1526342	1344223	1186254	1983784	1617556	1779277	6661995	1920885	1777350	589268	873316	1314557	512610	1194546	1216714	797715	2049789	1820566	834359	1620603	1693053	959315	821264	1244443	867048
GDP	74811	674077		63122	100892					326151	238541			82369		29659				594758		436632	206944		41439	229383		134406	28930		394918	97497			47610		113417	375454		747671	137941		75906	42402		654962	363474		298126					
gentisate			615476			903011			401317			1825978			190278						909019			1093295			7533731			1524177			2447001			2601608			2339764			3037773			8358693			5638970			1389922			1925824
glucuronate	3460592	4331242	4609481	3495338	5423033	4963354	3846526	6632630	5378886	4607227	5218473	3837283	4065808	3846580	3680062	3950801	5011716	5713081	5894918	6357860	11313048	4438075	5207564	3575130	4055392	3813356	4983146	7696680	7655959	4309436	4972612	5957801	9942462	2848823	3526252	4210853	4999226	5922472	2615184	2382789	3779130	2654097	4702141	5092843	2124992	3670735	4164546	1956534	3890509	5963052	2558815	2958356	3485158	5521096
glutamate	144185	164505	97517	104681	124042	101273	198615	177173	110558	116300	156511	81963	118519	129243	63033	122595	102378	112951	83505	147695	214698	87979	86322	150584	95149	94278	202171	118962	121456	118938	126090	123195	126535	107381	121409	197432	112359	173717	134357	170392	167889	32804	100778	110906	101507	249749	194197	133518	188541	160460	132088	191520	144136	120373
glutathione oxidized	213760	432630		97872	96940		158859	206271		105800	103232		114778	84586		74095	14557		62706	82556		55962	36184		36831	20420		48797	3295		74288	68494		27004	13196		41021	69318		31910	26355		29026	23051		109127	78574		89701	56069		22342	7999	
glutathione reduced	9103449	14407100		26424512	4993954		15283938	18905042		22421809	8306007		26897619	9396611		8670109	12943763		25478557	4439538		15588341	3801168		4307668	9360282		15668924	3307347		16883163	4353712		5561910	10375131		5561858	8721125		18855895	3267498		15930111	4472461		5362756	11134045		3345306	3095082		3962249	8176241	
glycerate	34927	36998	1998545	32926	46984	1684374	78250	112341	1725394	34002	43075	2267268	22413	31717	1434747	28185	40020	1844273	3214202	3377630	3040219	2950098	3201998	2351821	3456686	3307453	3399555	3546597	3566176	1697222	3032729	3237424	2047576	3585502	3412996	3261625	2795966	2714721	2853449	2376033	2528863	1526543	3204335	3434754	2095606	2777913	2633279	2071258	2898306	3094023	1769891	3010316	2634784	2864457
glycocholate		968807	1906108		4770769	2551704		7882324	411183		8255176	582158			1921544			4145736			818586		739255	164634			167572			463671			1370209			333225			681198		21101396	13934934			1364614			902146			1469323			1888112
GMP	256350	1353556		137462	43446		37535	9908		345187	446240			218251		148765	55319			1103623		368510	230738			448837		335829	30653		412800	179102			178044		286309	566157		1650559	191762		159133	178359		806640	280740		316582	58371			219209	
guanine			524			19364			1676			872			18221			31712			3936			22644			38285			13496			44132			5229			20545			9928			7821			11989			3802			30263
guanosine			21548456			5988314			3279754			4486873																																										12049973
hexose diphosphate	189864	1150894		142683	164041			154667		705356	222413			117835						851476		865972	389230			212286		287596	186017		546403	341833			135736		255060	590401		1083894	370510		137449			1467013	505996		648247	287300			204749	
hexose monophosphate	4950446	4496980		3102922	2945665		5226389	6208319		2946098	3707954		3141927	3232381		2581772	3372768		3221648	3801312		1062964	2122901		1359528	1998503		2766745	3330391		2794194	2760138		2102050	2983838		3405841	6065294		3228656	3388839		2085761	2314982		3965881	4842821		4614326	4494203		2761167	3084530	
hippurate	3655879	2948790		2796758	2621295		2105774	3419530		5419009	5463894		5935122	4434105		2154825	2559668		2835502	2226709		3720889	3030136		3157819	3989775		5045613	5473105		3330751	2663855		2485949	3493867		1520367	2364605			1884596		2089218	1900208		2088917	2840724		1253935	1648158			1209611	
homovanillate	3898917	2828744	7438169	3691927	4047224	494662	3505052	4220783	403584	3369495	4799498	923295	2858827	2757031	542325	2854246	2886061	498966	1656841	1127395	648272	1029514	1587309	509873	716270	804091	904361	1644493	1654591	500211	935995	1079110	3129333	1255391	1494669	336459	1685250	1835427	1223304	1044107	1528716	18097394	1291018	1402818	3410669	987109	1624005	1876674	870019	1305245	749556	945802	1059242	1120267
hypoxanthine			100664563			209129074			259164103			241818804			152474256			163763540			254629414	682269	4633163	216893331			344553366			161986217	1160869	2305959	172617033			334441369			182785048	7406854		83514278			162542559			191744732			214815463			167592073
IMP		1782806			463865					1110229	155712					130022				579581		431768	379991			122623					418225	446978						158251		929941	91976					1196013	246597		319996	139900				
indole-3-propionate	891270	472149	538199				571710				101515	277170	308087	321048	421099			264396	289084	113020	318714	123827	234564	379138	1437484	484735	424164	345309	356974	213816	432075	352611	462269	1609306	649388	364542		300975			67685													
indolelactate	156774	103023	205249	106071	109021	53571	154879	184779	109145	103120	150449	175712	111389	122875	70158	136206	146100	26207	37089	26143	209	33113	47336	212	40594	34116	772	60223	70723	602	36484	35767	2701	36135	30376	572	53882	38069	35707	31043	42402	167740	26202	33112	75905	26259	33064	70476	27835	35646	66150	33518	31202	80792
indoxylsulfate	1392792	92590		1219052	967275		2046634	2120615		679280	1716609		1703791	1671191		1932819	2186129		1090061	59093		68862	389524		897759	487838		1119005	1175349		356383	602518		893622	731588		484353	242482		95623	322399		552028	673827		43228	463218		145238	425154		530305	386280	
inosine	376458	1450688	2922395		396022	746753		241859	778498		634466	755037		139483	250734			194040		499640	160753		4540181	142881			328766		163190	125123	580592	3804864	86543	269389	514535	178789		313434	130333	6410396		105334		147965	132111	473005		119888	564174	531417	162254			339246
inositol	1721275	1549290	3431800	2196568	2291126	2707497	1947262	2219551	3781117	1829535	2339634	2575613	2260992	2348399	913791	2911192	2995292	1171868	2759243	3155083	4351706	2137097	2250476	1532945	2245510	2358514	2657562	3584140	3977194	1142362	2207811	2356885	1434826	2949795	3253723	2963240	2334718	2780901	1785764	2013841	2457877	1059044	2161491	2514606	1551114	2681535	3102374	2543945	2443309	2865769	3156747	4684199	2421455	1262645
isovalerate/valerate/methylbutyrate		61311717	40960694		39459258	44546472		45591908	40181311		37006098	43665366		35074682	34945971		40963589	72151050		56712592	40497953		38839162	47792831		43706623	43077344		75833351	76242811		51655276	62656322		46048632	58545459		48700995	31607181		46167462	43773609		31840357	36098524		38569949	43752127		43084734	43213220		51267037	45700390
lactate	2662852029	2366127941	2639811392	2520392010	2528163693	2257098491	2516472925	2153684024	1851241389	2375400017	2792487967	2763863073	2305203630	2238179457	1552166299	1567100970	1320838079	1178118758	1928679655	2091695985	2803794966	1243124412	1269530223	1634121511	1590005952	1470281625	1381959478	1792577323	1936379534	1282706497	1496818339	1552237310	2087172884	2485477614	2645075580	1712164289	1787908079	1995186114	1379611699	1650159669	1673094327	1579798799	1801434168	2038566175	1590916481	2584853264	2650099554	1227112233	2569982308	2597017639	1666370865	1399418523	1264050068	927018263
lithocholate			3217771			1937066			3749951			1514810			3145073			5515565			666706			1181936			1816186			1457895			941817			1367168			233905			546527			661651			1357877			1537613			674989
malate	4016235	3325434	2327794	4671114	4103546	1267261	4500810	3795299	1988827	5462565	5269984	1793859	3301231	3509174	599347	3539942	2912668	657034	4385596	3959133	9213447	2534970	2473736	11039017	2669630	2599610	10571306	4049092	4045655	3627894	3193041	2825705	4775986	3924236	4032192	16030058	4643565	4123533	1383830	2092953	3155932	1182101	2831575	2886577	1841490	4986524	4151130	1967737	3875655	4051954	2266382	1986685	2819994	2052039
malonate	21024	28671	11470	16108	22238	9456	14842	13935	12668	32357	29778	12388	11629	15839	9399	32328	29720	18442	16769	29015	114543	26444	26290	121393	29436	35380	65127	49039	48313	43831	34282	35544	70647	23285	26753	50410	30528	29206	27939	19448	17380	9425	17232	18491	23262	24891	23831	18503	33874	30582	16101	17686	19921	25716
N-acetylcarnosine	395449	350724	243243	839546	761015	246171	465108	305986	182590	1049198	1071530	207763	452560	542075	149568	934218	619102	189239		365572	257972	186839		212385	429806	185928	383474	263827		211795	248338	264878	268035	217005	269764	247840			320404			300785			462812		210486	276878			360965			207697
N-acetylglutamate	868442	894884	318171	789610	832735	473554	1663229	2195098	628377	910566	995167	443992	771433	646031	556151	655716	909902	645584	604903	465549	698621	260611	256851	458551	149207	225862	692025	564956	514885	481828	290851	286945	483174	163325	276959	699155	459283	707768	478852	153579	222676	175335	274592	288187	660793	500675	641402	539313	271164	387588	364323	250633	388008	563368
nicotinate			388762			387080			452912			335700			253990			389093			618799			502769			704833			475425			455244			638678			459959			173928			396894			459627			485643			477134
orotate			707943						1770215			1788749			1504971			1597388			7295041			2791290			6333101			1629536			3596597			7533823			1398864						1193461			1074615			1436283			
oxalate	146638	213803	27289	143892	168659	27315	171139	210306	25617	143782	151060	57033	141828	161389	49672	167928	197006	148679	109804	140013	163613	120879	126701	92699	160226	211055	135576	154328	143549	162494	130803	128195	233036	134659	177030	203024	137016	181645	157215	127506	124992	32406	121978	141692	187416	181700	218648	235085	155748	117406	156082	118579	147074	156580
pantothenate	1624787	1449915	630082	1420457	1220169	866868	879327	1286324	901247	1154762	1005266	1363677	1478528	969641	458799	988893	1185889	799714	1253381	885163	1055283	1166177	912829	543653	399096	660591	1706281	1582756	1123436	505091	1211195	866101	585100	455444	666431	1087799	557233	768401	698815	963935	938670	285576	790843	704988	514423	649485	885399	744759	479521	1078331	1088742	462104	628557	1187163
pentose monophosphate	25774786	29116120		8662555	14693975		1246808	2167204		16976170	25863059		3194364	3870192		1173152	792997		2680398	5046559		6485394	6124557		3363893	2956147		1664486	1022870		9419721	7636378		2029610	3355828		1414983	2341777		23155001	12904447		1290347	1165559		9388301	10078458		5403613	6014410		1104764	1204077	
phenylacetate			2543615			2920441			2508990			2829419			3120216			4521347			1702484			2518104			1922055			3743768			2482725			2218746			1468840			3321857			2363260			4177576			3020843			4046234
propionate	3102516	1728790	2312426	2222053	3105239	2972958	3208806	1674556	3129172	3461316	3871177	2985357	1636150	2559734	3362128	2933260	1858065	4172840	3881638	3822139	2596936	2338100	2442677	3016193	1896743	1763094	3082250	4971535	4881667	3946015	2271195	2944624	4826233	3419680	2793902	4205983	4464410	5193641	875119	1681931	2025937	1383225	3234833	2403412	1721366	3494616	2837406	1264609	2153751	3172511	1622889	3452385	3027153	2595059
pseudouridine	3113678	3764212	4517020	2683843	3235840	5487009	2672039	3256541	5239018	4122713	4256030	3995027	2931316	2980819	3141842	3504368	3683774	2976709	6857332	8986980	10957308	9547028	9110268	4747776	6379373	8047098	14198392	8717005	9586215	4404475	9394156	8730460	4191987	6184627	6355313	9894601	5942054	7183818	3734833	6230072	6235614	1533234	6488491	6094132	4641061	7692594	7623075	4266497	7678950	7321502	5953316	6528095	6760829	8515370
pyruvate	365132632	225250276		332586186	263341437		158731793	135822651		305277166	312130756		142509523	160993461		108664706	84851169		94499127	113142471		52852103	49658269		85861323	68357153		120975943	390090873		105714521	99212418		222423117	282448738		96554031	80983105		216193492	202325623		87469212	91789208		393213329	366563028		272259925	220777594		112246139	110532214	
quinolinate	5662377	3956946	4078292	8207824	10299553	2340503	20388758	16096016	3102701	7635277	9793379	1614998	6707672	8003056	3862973	8904776	6642755	6852456	2622597	2866316	1601433	2831553	3493850	2149909	2390116	2066775	4499190	3728658	4182242	4434248	3405148	3651783	2623499	2790571	2258483	1972893	3061343	2686291	5320660	1147684	1508058	1128089	1816241	2755048	10926732	4211377	3198726	4222716	3231090	2746177	2749602	2578867	2018310	3253192
sebacate	14773	20228	9460	16679	19877	11780	17134	22872	11161	37557	37106	9607	28229	27475	9091	31558	37666	11936	50797	48734	42045	34049	35849	27412	30757	36232	148641	67768	72940	30948	56425	50720	28823	46602	50589	37099	34025	53026	35809	21713	31406	16621	66997	62679	122313	22510	28189	50492	35089	44628	26677	32524	41448	102980
sorbitol	1371272	1261858	732597	1789204	1681978	1017163	1672589	1760201	847389	2196137	2353305	920050	1864902	1844897	416791	2778178	2526986	694939	4482735	5077314	2140547	4935931	4968936	1348768	2967352	2465964	2799153	4995827	4360129	1714788	5390535	5709321	2054933	3177761	2370770	3013092	3890807	3416074	4124684	1341395	1313986	1321990	2554640	2309587	2096796	2172186	1603438	3473383	1386306	1076466	3076838	1919941	1390322	2923848
suberate	21309	30254	9280	16175	23113	11444	17363	35986	8941	18692	22158	9973	16878	19867	8543	17702	21307	10907	19231	23597	18898	16169	19105	7015	14186	26453	57905	17732	24014	10009	17098	18146	10263	17802	24749	10215	15923	34625	13747	19693	24978	12768	19265	20478	117341	16347	25678	35765	21632	20154	18244	18190	25850	47270
succinate	1084732	994315	1437543	1076892	1267050	1126519	980064	887354	842352	1200632	1380568	2359494	731882	886958	1562952	1098772	1113934	2290887	1819335	1502771	1196006	1518113	1616340	1527903	906777	1016672	1169403	3472560	2721172	1660927	1533517	1608620	2524149	1453467	1372427	1140302	1818012	2138393	693764	1356133	1502627	844809	986183	1070041	480107	1724608	1469864	563909	1182670	1152622	563747	1332101	1347587	772743
succinyladenosine	424924	70949	581748	411373	659708	488103	581849	218732	481581	507554	812555	799020	368797			306971	105821			541570								613869	1017575	153184							570671	277989	246479			40364			191244		63992	246899		170290	519850			
sucrose/lactose/trehalose	20050225	17641063	17409664	15694082	35281039	13419697	14475239	16075311	10612154	18896158	17514524	7913738	16930121	13717944	7366137	11428976	10832550	7782005	11304905	9861680	9617259	17367882	9110369	9326971	6728517	6237167	8748977	10522601	8913648	8727020	12349284	9087028	9814380	8088295	7298729	9017676	9621731	12511588	16131660	8917879	7485040	12828754	8667842	6584891	12297095	12217769	8930523	29051076	12364136	7122578	20277524	5977943	5505593	23037665
tartarate	5244163	3537856		930216	742001		562401	346068		798173	682463	213463			246497	878427	475669	1464245	568602	508903	2122762	417159	322082	1532279			3527710	323778		2130252	300087	306704	2194901	427158	329500	3573874	1056339	643896	2246581	2498994	4364005	1785448	842065	830119	7929149	2030233	1374416	2063106	451493	240038	578532			757594
taurocholate	104419254	68990445	13228113	103819326	178078717	137330349	342556155	185556538	6951356	152189206	228081732	3152626	55385632	115521872	54662022		24461944	197382253	941875657	179756195	590445043	134953072	124910926	286173614	71125063	151456057	110529482	13396958	154893637	370778936	818619364	360508502	594077017	170404880	301441469	232721587	690225140	263582736	313267868	38713011	193436671	95049229	50614122	180474858	178572510	456824888	758818819	357925777	557436483	1224943993	349334523	511876090	508686343	864844823
taurodeoxycholate/taurochenodeoxycholate	79380170	52659114	10948431	64035942	65560427	54536840	178933179	82192973	7554185	98143617	74586640	2820254	102745407	70725410	27666367	42531932	39352616	83156767	227029722	87219306	329012729	29692233	35976855	168119803	23284355	68062715	46605268	28043390	97658498	191374986	200356639	112663484	264843390	44215900	114123897	135988203	102954266	51479777	25660399	15001761	61130272	23899724	8078100	41303367	23499185	77191906	158046500	91297023	85833521	221573588	94363338	68180772	112755551	100931428
threitol	3193874	3051031		3387406	3244458		3742390	4422833		3969431	4657271		3439792	3691083		3516325	3467204		3284070	3258937		3215888	3633300		2627357	2759345		3360320	3727383		3186777	3822126		2733729	2820680		2930079	3097003		2246716	2693824		2921198	3247737		2642338	2684141		1908734	2612979		2202311	2018420	
thymine	321587	305468	228277	256407	267928	222467	210903	247312	190375	326445	342842	199158	234020	275226	125937	377169	390218	244965	221796	236986	372182	191523	192297	250827	229102	213241	356486	285351	229594	222887	185664	185772	228837	177809	171821	312225	193609	183113	245562	171524	170322	92901	216139	213718	143828	175413	170717	192539	220706	237481	209468	245645	217376	189444
uracil	198884500	148055639	162034251	137690779	129566534	168749761	128950670	121527011	194844498	176127950	181338534	152081569	171733863	160393428	103379811	191545533	176241857	139652927	170392551	189855768	225173047	153056770	143610857	153577521	169222995	143170343	249772740	227070380	248919594	156354812	153614341	164204767	144554789	172793591	175611770	253590060	173607226	208958903	172156925	141487336	177501565	80388119	187496299	188280925	150773421	224643238	195569070	166665686	233509777	286396093	187329558	184921341	159262847	186035416
urate	9807696		44790263	7304972		19245695	91243145	58952152	23014177	65701		25163776	113163080	15044143	6751756	81848254	43547372	1684354	122467140		18018397			8692107	24986111		14449457			4306047			5725998	104028257		6905876			10354347			11406088	36380845	28812594	8459713			9387667			16314288	115743116		5020513
uridine	2705091	1993678	12822626	1790749	1509007	4493559	1602123	1243681	3967578	2146104	1997233	5937662	2410402	1986072	3198865	2554626	1993912	1531990	2323463	2564435	1176872	2253380	1911995	2285867	2527703	2179833	2146826	2997305	3464030	1060970	2065597	2231499	1578201	2579183	2878388	2497570	2363296	2794669	1631116	2123138	2757637	3203500	2676199	2561120	2169012	3742652	3090679	1094754	3776884	5058176	2324606	2622629	2535034	2805334
xanthine		2177350	638368878			544011835			785882998			687578864			265233008			351866233		386051	1259221545	5741121	9805936	649460431			1166894291			577121189	5646150	6639054	493046913			973743077			596148602	17047379		236515200			574238725			553977247			766502222			574239183
xanthurenate			6744854			7941091		22263463	6740649			12912134			9891553			20028322			3685814			5149187			1759225			16067483			8383162		15385596	2611535			2890344			39176168			12839006			1933566			5832894			11483463
xylose			17702776			28052425			35494002			28877428			20182481			27420810			38163399			28719085			55208319			26625126			25249254			58133638			45490655			15186582			37799283			45993287			44400958			32896492
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Study_Compound_ID	MZ	RT	HMDB_ID
thymine-d4	QI37	129.0607	1.28	Internal Standard
inosine-15N4	QI24	271.0614	3.29	Internal Standard
glycocholate-d4	QI21	468.3267	3.76	Internal Standard
1-methylhistidine	QI1	168.0779	3.21	HMDB0000001
1-methylurate	TF2	181.0367	4.6	HMDB0003099
1-methylxanthine	TF3	165.0418	3.92	HMDB0010738
2-aminoadipate	QI2	160.0615	5.05	HMDB0000510
2-aminobutyrate	QI3	102.0559	2.89	HMDB0000650
2-aminoheptanoate	TF6	144.103	2.42	HMDB0094649
2-hydroxy-3-methylbutyrate/hydroxyisovalerate	QI4	117.0556	3.37	HMDB0000407
2-hydroxy-3-methylpentanoate/hydroxyisocaproate	QI5	131.0713	3.34	HMDB0000317
2-hydroxyglutarate	TF9	147.0299	6.71	HMDB0059655
2-phosphoglycerate	TF11	184.9857	9.13	HMDB0000362
3-3-hydroxyphenylpropionate	QI5	165.0557	4.23	HMDB0000375
3-methyladipate/pimelate	TF17	159.0663	6.57	HMDB0000555
3-phosphoglycerate	QI6	184.9855	9.01	HMDB0000807
4-hydroxybenzaldehyde	QI7	121.0294	2.48	HMDB0011718
4-hydroxymandelate/homogentisate	TF24	167.035	4.38	HMDB0000822
4-hydroxyphenylpyruvate	TF25	179.035	4.79	HMDB0000707
4-pyridoxate	QI8	182.046	3.59	HMDB0000017
6-phosphogluconate	TF30	275.0174	8.6	HMDB0001316
7-methylxanthine	TF31	165.0418	2.64	HMDB0001991
aconitate	TF33	173.0092	8.85	HMDB0000072
adenine	TF34	134.0472	2.26	HMDB0000034
adipate/methylglutarate	TF36	145.0506	6.6	HMDB0000448
adonitol/arabitol	QI9	151.0612	1.66	HMDB0000508
ADP	TF38	426.0221	9.65	HMDB0001341
alpha-glycerophosphate	QI11	171.0065	7.07	HMDB0000126
alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate	TF42	103.0401	3.65	HMDB0000008
alpha-keto-beta-methylvalerate/alpha-ketoisocaproate	TF43	129.0557	3.19	HMDB0000491
alpha-ketoglutarate	TF44	145.0143	7.13	HMDB0000208
alpha-ketoisovalerate	TF46	115.0401	3.24	HMDB0000019
AMP	TF47	346.0558	7.44	HMDB0000045
anhydroDglucose/3-hydroxymethylglutarate	QI13	161.0456	6.61	HMDB0000640
aspartate	TF49	132.0302	4.97	HMDB0000191
ATP	TF50	505.9885	11.62	HMDB0000538
butyrate	TF54	87.0452	3.63	HMDB0000039
chenodeoxycholate/deoxycholate	TF57	391.2854	3.81	HMDB0000626
citrate/isocitrate	QI15	191.0197	8.97	HMDB0000094
corticosterone	TF63	345.2071	1.11	HMDB0001547
cytidine	TF66	242.0782	2.06	HMDB0000089
erythronate/threonate	TF78	135.0299	4.22	HMDB0000613
ethyl glucuronide	TF80	221.0667	3.95	HMDB0010325
fructose/glucose/galactose	QI16	179.0561	2.08	HMDB0000122
fumarate/maleate	QI17	115.0036	6.81	HMDB0000134
GDP	TF89	442.0171	10.49	HMDB0001201
gentisate	TF90	153.0193	4.44	HMDB0000152
glucuronate	TF92	193.0354	4.7	HMDB0000127
glutamate	QI18	146.0458	4.88	HMDB0000148
glutathione oxidized	QI19	611.1471	7.72	HMDB0003337
glutathione reduced	TF95	306.0765	5.91	HMDB0000125
glycerate	QI20	105.0192	4.16	HMDB0000139
glycocholate	TF97	464.3018	3.81	HMDB0000138
GMP	TF102	362.0507	8.29	HMDB0001397
guanine	QI16	150.0421	2.79	HMDB0000132
guanosine	TF104	282.0844	3	HMDB0000133
hexose diphosphate	TF105	338.9888	9.87	HMDB0001058
hexose monophosphate	TF106	259.0224	7.18	HMDB0000124
hippurate	TF107	178.051	3.79	HMDB0000714
homovanillate	TF110	181.0506	4.33	HMDB0000118
hypoxanthine	TF116	135.0312	3.24	HMDB0000157
IMP	TF117	347.0398	8.57	HMDB0000175
indole-3-propionate	TF118	188.0717	4.36	HMDB0002302
indolelactate	TF120	204.0666	4.35	HMDB0000671
indoxylsulfate	QI23	212.0022	3.85	HMDB0000682
inosine	TF122	267.0735	3.31	HMDB0000195
inositol	QI25	179.0561	2.55	HMDB0000211
isovalerate/valerate/methylbutyrate	TF127	101.0608	3.51	HMDB0000718
lactate	TF130	89.0244	3.74	HMDB0000190
lithocholate	TF133	375.2905	3.74	HMDB0000761
malate	QI26	133.0142	6.81	HMDB0000744
malonate	QI27	103.0036	6.97	HMDB0000691
N-acetylcarnosine	TF145	267.1099	3.9	HMDB0012881
N-acetylglutamate	QI28	188.0565	6.48	HMDB0001138
nicotinate	QI24	122.0247	3.89	HMDB0001488
orotate	TF153	155.0098	4.37	HMDB0000226
oxalate	QI29	88.988	7.3	HMDB0002329
pantothenate	QI30	218.1033	3.8	HMDB0000210
pentose monophosphate	TF157	229.0119	7.1	HMDB0001548
phenylacetate	TF159	135.0452	3.66	HMDB0000209
propionate	TF163	73.0295	3.79	HMDB0000237
pseudouridine	QI31	243.0619	2.33	HMDB0000767
pyruvate	TF167	87.0088	5.74	HMDB0000243
quinolinate	TF169	166.0146	7.26	HMDB0000232
sebacate	QI32	201.1132	6.55	HMDB0000792
sorbitol	QI33	181.0718	1.76	HMDB0000247
suberate	QI34	173.082	6.6	HMDB0000893
succinate	QI35	117.0192	6.76	HMDB0000254
succinyladenosine	TF182	382.1004	7.1	HMDB0000912
sucrose/lactose/trehalose	TF184	341.1089	2.47	HMDB0000258
tartarate	TF185	149.0092	6.87	HMDB0000956
taurocholate	TF186	514.2844	3.44	HMDB0000036
taurodeoxycholate/taurochenodeoxycholate	TF187	498.2895	3.3	HMDB0000896
threitol	TF190	121.0506	1.52	HMDB0004136
thymine	QI36	125.0356	1.27	HMDB0000262
uracil	TF200	111.02	1.59	HMDB0000300
urate	TF201	167.0211	5.07	HMDB0000289
uridine	QI38	243.0619	1.71	HMDB0000296
xanthine	TF205	151.0262	4.81	HMDB0000292
xanthurenate	TF206	204.0302	8.35	HMDB0000881
xylose	TF208	149.0456	1.56	HMDB0000098
METABOLITES_END
#END