#METABOLOMICS WORKBENCH sjena_Purdue_20231116_080800 DATATRACK_ID:4467 STUDY_ID:ST002978 ANALYSIS_ID:AN004893 PROJECT_ID:PR001854
VERSION             	1
CREATED_ON             	November 16, 2023, 10:43 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolite Profiling Of Vaginal Microbes In Suspension And Biofilm Cultures:
PR:PROJECT_TITLE                 	Potential Target Against Bacterial Vaginosis
PR:PROJECT_SUMMARY               	This study facilitates better understanding of the differential metabolism and
PR:PROJECT_SUMMARY               	growth requirements of vaginal microbes in suspension and biofilm growth
PR:PROJECT_SUMMARY               	conditions. Comparison of metabolite profiles between Bacterial Vaginosis (BV)
PR:PROJECT_SUMMARY               	associated, protective and intermediate microbes for identifying target
PR:PROJECT_SUMMARY               	metabolite to manipulate growth and biofilm formation of Lactobacillus crispatus
PR:PROJECT_SUMMARY               	and Gardnerella vaginalis as a therapeutic approach against BV.
PR:INSTITUTE                     	Purdue University
PR:DEPARTMENT                    	BME
PR:LABORATORY                    	Brubaker Lab
PR:LAST_NAME                     	Jena
PR:FIRST_NAME                    	Smrutiti
PR:ADDRESS                       	S. martin Jischke drive
PR:EMAIL                         	sjena@purdue.edu
PR:PHONE                         	5715659650
#STUDY
ST:STUDY_TITLE                   	Metabolite Profiling Of Vaginal Microbes In Suspension And Biofilm Cultures:
ST:STUDY_TITLE                   	Potential Target Against Bacterial Vaginosis
ST:STUDY_SUMMARY                 	This study facilitates better understanding of the differential metabolism and
ST:STUDY_SUMMARY                 	growth requirements of vaginal microbes in suspension and biofilm growth
ST:STUDY_SUMMARY                 	conditions. Comparison of metabolite profiles between Bacterial Vaginosis (BV)
ST:STUDY_SUMMARY                 	associated, protective and intermediate microbes for identifying target
ST:STUDY_SUMMARY                 	metabolite to manipulate growth and biofilm formation of Lactobacillus crispatus
ST:STUDY_SUMMARY                 	and Gardnerella vaginalis as a therapeutic approach against BV.
ST:INSTITUTE                     	Purdue University
ST:DEPARTMENT                    	BME
ST:LABORATORY                    	Brubaker Lab
ST:LAST_NAME                     	Jena
ST:FIRST_NAME                    	Smrutiti
ST:ADDRESS                       	S. martin Jischke drive
ST:EMAIL                         	sjena@purdue.edu
ST:PHONE                         	5715659650
ST:NUM_GROUPS                    	10
ST:TOTAL_SUBJECTS                	3
ST:NUM_MALES                     	NA
ST:NUM_FEMALES                   	NA
#SUBJECT
SU:SUBJECT_TYPE                  	Bacteria
SU:SUBJECT_SPECIES               	Lactobacillus crispatus; Gardenerella vaginalis; Lactobacillus iners
SU:TAXONOMY_ID                   	ATCC33820; ATCC55195; ATCC14018
SU:GENOTYPE_STRAIN               	DSM 20584; ATCC55195; ATCC14018
SU:CELL_BIOSOURCE_OR_SUPPLIER    	ATCC
SU:CELL_STRAIN_DETAILS           	Lactobacillus crispatus, Lactobacillus iners, Gardnerella vaginalis
#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           	-	L_cris_S	Sample type:L. crispatus suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_cris_S.1	Sample type:L. crispatus suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_cris_S.2	Sample type:L. crispatus suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B	Sample type:L. crispatus biofilm	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B.1	Sample type:L. crispatus biofilm	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_cris_B.2	Sample type:L. crispatus biofilm	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S	Sample type:L. iners suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S.1	Sample type:L. iners suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	L_iners_S.2	Sample type:L. iners suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S	Sample type:G. vaginalis suspension	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S.1	Sample type:G. vaginalis suspension	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_S.2	Sample type:G. vaginalis suspension	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1	Sample type:G. vaginalis biofilm #1	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1.1	Sample type:G. vaginalis biofilm #1	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B1.2	Sample type:G. vaginalis biofilm #1	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2	Sample type:G. vaginalis biofilm #2	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2.1	Sample type:G. vaginalis biofilm #2	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	G_vag_B2.2	Sample type:G. vaginalis biofilm #2	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS	Sample type:Blank media, MRS	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS.1	Sample type:Blank media, MRS	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_MRS.2	Sample type:Blank media, MRS	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC	Sample type:Blank media, NYC	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC.1	Sample type:Blank media, NYC	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_NYC.2	Sample type:Blank media, NYC	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI	Sample type:Blank media, BHI	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI.1	Sample type:Blank media, BHI	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	BL_BHI.2	Sample type:Blank media, BHI	Replicate=3
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI	Sample type:Blank media, sBHI	Replicate=1
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI.1	Sample type:Blank media, sBHI	Replicate=2
SUBJECT_SAMPLE_FACTORS           	-	Bl_sBHI.2	Sample type:Blank media, sBHI	Replicate=3
#COLLECTION
CO:COLLECTION_SUMMARY            	L. crispatus cultures were grown in MRS media at 37oC, 5% CO2 for 24 and 48
CO:COLLECTION_SUMMARY            	hours to grow suspension and biofilm respectively. L. iners suspension cultures
CO:COLLECTION_SUMMARY            	were grown in BHI at 37oC, 5% CO2 for 24hrs. G. vaginalis suspension and biofilm
CO:COLLECTION_SUMMARY            	type I was grown in NYCIII at 37oC, 5% CO2 for 24 and 48 hours respectively. The
CO:COLLECTION_SUMMARY            	type II biofilm of G. vaginalis was grown in supplemented BHI in the same
CO:COLLECTION_SUMMARY            	incubation conditions as biofilm type I. All suspension cultures were grown on
CO:COLLECTION_SUMMARY            	shakers and biofilms were grown as static cultures. The cultures were then
CO:COLLECTION_SUMMARY            	centrifuged at 4000g for 8mins and filtered using 0.2micron syringe filter. The
CO:COLLECTION_SUMMARY            	sample were then shipped with dry ice in triplicates to the metabolomics
CO:COLLECTION_SUMMARY            	facility.
CO:COLLECTION_PROTOCOL_FILENAME  	Smrutiti_Vag Sample collection Protocol
CO:SAMPLE_TYPE                   	Bacterial cells
CO:COLLECTION_METHOD             	Centrifugation
CO:COLLECTION_LOCATION           	Purdue University
CO:VOLUMEORAMOUNT_COLLECTED      	5ml
CO:STORAGE_CONDITIONS            	-80?
CO:COLLECTION_VIALS              	tubes
CO:STORAGE_VIALS                 	Cryovials
CO:COLLECTION_TUBE_TEMP          	4
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were prepared using the automated MicroLab STAR® system from Hamilton
SP:SAMPLEPREP_SUMMARY            	Company. Several recovery standards were added prior to the first step in the
SP:SAMPLEPREP_SUMMARY            	extraction process for QC purposes. To remove protein, dissociate small
SP:SAMPLEPREP_SUMMARY            	molecules bound to protein or trapped in the precipitated protein matrix, and to
SP:SAMPLEPREP_SUMMARY            	recover chemically diverse metabolites, proteins were precipitated with methanol
SP:SAMPLEPREP_SUMMARY            	under vigorous shaking for 2 min (Glen Mills GenoGrinder 2000) followed by
SP:SAMPLEPREP_SUMMARY            	centrifugation. The resulting extract was divided into five fractions: two for
SP:SAMPLEPREP_SUMMARY            	analysis by two separate reverse phase (RP)/UPLC-MS/MS methods with positive ion
SP:SAMPLEPREP_SUMMARY            	mode electrospray ionization (ESI), one for analysis by RP/UPLC-MS/MS with
SP:SAMPLEPREP_SUMMARY            	negative ion mode ESI, one for analysis by HILIC/UPLC-MS/MS with negative ion
SP:SAMPLEPREP_SUMMARY            	mode ESI, and one sample was reserved for backup. Samples were placed briefly on
SP:SAMPLEPREP_SUMMARY            	a TurboVap® (Zymark) to remove the organic solvent. The sample extracts were
SP:SAMPLEPREP_SUMMARY            	stored overnight under nitrogen before preparation for analysis.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	Smrutiti_Vag Sample collection protocol, Smrutiti_Vag Metabolomics Protocol
SP:PROCESSING_STORAGE_CONDITIONS 	-80?
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	High pH (LC/MS Neg)
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH C18 (100 x 2mm, 1.7um)
CH:SOLVENT_A                     	100% water; 6.5 mM ammonium bicarbonate, pH 8
CH:SOLVENT_B                     	95% methanol/5% water; 6.5 mM ammonium bicarbonate
CH:FLOW_GRADIENT                 	Linear gradient from 0.5 to 70% B over 4.0 minutes, then rapid gradient to 99% B
CH:FLOW_GRADIENT                 	in 0.5 minutes.
CH:FLOW_RATE                     	0.35 mL/min
CH:COLUMN_TEMPERATURE            	40-50
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	Other
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Metabolon (LC/MS Neg)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	pmol/l
MS_METABOLITE_DATA_START
Metabolite_name	L_cris_S	L_cris_S.1	L_cris_S.2	L_cris_B	L_cris_B.1	L_cris_B.2	L_iners_S	L_iners_S.1	L_iners_S.2	G_vag_S	G_vag_S.1	G_vag_S.2	G_vag_B1	G_vag_B1.1	G_vag_B1.2	G_vag_B2	G_vag_B2.1	G_vag_B2.2	BL_MRS	BL_MRS.1	BL_MRS.2	BL_NYC	BL_NYC.1	BL_NYC.2	BL_BHI	BL_BHI.1	BL_BHI.2	Bl_sBHI	Bl_sBHI.1	Bl_sBHI.2
(2 or 3)-decenoate (10:1n7 or n8)	0.953910805	0.761130847	0.956058374	1.054933221	1.257052321	1.268031539	0.783070715	0.784673656	0.761130847	1.00017948	0.761130847	0.761130847	0.761130847	0.761130847	0.761130847	1.229028704	1.197427868	0.830150144	0.794074688	0.767530233	1.268761836	0.837737811	0.761130847	0.761130847	0.761130847	0.964524873	0.8244563	1.444478828	1.18823726	1.201079355
(3'-5')-adenylyladenosine*	0.232453059	0.232453059	0.232453059	0.232453059	0.232453059	0.232453059	0.268017864	0.255516514	0.232453059	1.084134337	1.122449003	1.112391123	1.152981751	1.214272008	1.156638311	2.797271624	2.822649871	2.882542807	0.796523646	0.766630888	0.792128744	0.720570016	0.661842837	0.707522492	1.744445789	1.787739228	1.754780582	1.807915641	1.878422835	1.939506754
(3'-5')-adenylylcytidine	0.348829977	0.348829977	0.348829977	0.348829977	0.348829977	0.348829977	1.58560338	1.517201662	1.508327503	0.943342947	0.962842588	0.989476313	1.046029884	1.039689913	1.010523687	1.164962398	1.134365418	1.202165365	0.916045024	0.915347644	0.899241543	0.566013754	0.583936979	0.564213502	1.547260422	1.676298758	1.654404966	1.584207495	1.647639257	1.696233699
(3'-5')-adenylylguanosine*	0.187304004	0.187304004	0.187304004	0.187304004	0.187304004	0.187304004	0.822126807	0.697688744	0.682483739	1.074601697	1	1.026694226	1.124850928	1.202668108	1.124318411	1.468428969	1.266693095	0.187304004	0.491086585	0.448512174	0.468346791	0.929739303	0.927195055	0.914410043	0.187304004	1.150149433	0.187304004	0.187304004	0.187304004	0.187304004
(3'-5')-adenylyluridine	0.380261235	0.380261235	0.380261235	0.380261235	0.380261235	0.380261235	2.674731888	2.416843403	2.468769305	1.016346237	0.990108753	0.999135324	1.000864676	1.014032802	0.974943253	2.829727075	2.813849092	2.794103862	0.85826632	0.81591336	0.826067691	0.702262344	0.692119686	0.701163317	1.683173029	1.767789608	1.72927651	1.680239595	1.724159388	1.747310346
(3'-5')-cytidylyladenosine	0.08017037	0.08017037	0.08017037	0.08017037	0.08017037	0.08017037	1.089224918	1	1.027353037	0.18820493	0.191529665	0.174677886	0.169901602	0.175335575	0.173640375	1.106777242	1.158156852	1.173708459	1.152436717	1.15425599	1.176564553	0.08017037	0.08017037	0.08017037	1.395208095	1.457425238	1.412683003	1.455307706	1.446580447	1.498018464
(3'-5')-cytidylylcytidine*	0.106813868	0.106813868	0.106813868	0.106813868	0.106813868	0.106813868	1.90444837	1.540939111	1.76214503	1.096789504	1.079334007	1.111461924	1.070230851	1.111062397	1.046628	0.757535488	0.716211827	0.743066138	1.227718566	1.22997646	1.333959791	0.634543288	0.568971775	0.607938341	1.081954471	1.110669094	0.985901	0.944210101	1.014099	1.093143184
(3'-5')-cytidylyluridine*	0.161783481	0.147374407	0.164287386	0.147374407	0.147374407	0.147374407	5.688560015	5.243605897	5.397249592	1	1.01918593	1.023675427	1.032627743	1.057749108	1.102855213	0.837474113	0.909759587	0.922734919	1.47377303	1.498928695	1.492683035	0.794214113	0.720761675	0.754887949	1.515402633	1.509486254	1.443049321	1.402303897	1.454339377	1.439265643
(3'-5')-guanylyladenosine*	0.070757867	0.070757867	0.070757867	0.070757867	0.070757867	0.070757867	0.572127699	0.506633656	0.526386569	1	1.012286779	0.995976054	1.121186153	1.118476749	1.095944859	2.350973872	2.464839261	3.056709126	2.965226299	3.045872924	3.012526044	0.596745944	0.597791242	0.607003215	3.539632386	3.223610957	3.665241826	3.632412504	3.790675069	3.851310285
(3'-5')-guanylylcytidine	0.105578019	0.105578019	0.105578019	0.105578019	0.105578019	0.105578019	1.976976079	1.759143467	1.816928639	0.906383474	0.957279982	0.902098231	0.949053991	1	0.932212844	1.610493692	1.646793091	1.692064213	3.54434771	3.577201771	3.534515558	0.472352984	0.388531987	0.463018255	2.906682088	2.970388445	2.998521414	2.823517078	2.973465947	2.951791024
(3'-5')-guanylyluridine	0.388702675	0.388702675	0.388702675	0.388702675	0.388702675	0.388702675	3.274357352	2.934688121	2.967449002	0.624226645	0.601240579	0.620624965	0.623761457	0.62717949	0.622595747	1.354250202	1.421718861	1.423973141	2.643854197	2.695470842	2.802128429	0.428120282	0.388702675	0.408745293	2.183675515	2.23157614	2.261000827	2.118264568	2.352726987	2.250185605
(3'-5')-uridylyladenosine	0.163043178	0.163043178	0.163043178	0.163043178	0.163043178	0.163043178	1.228332529	1.196672609	1.144681523	0.646615482	0.622711205	0.616229609	0.596131562	0.620336817	0.594836087	4.471853611	4.325668493	4.335724822	5.055265165	4.887219634	4.770887589	0.169521203	0.179148954	0.163043178	4.854525283	4.944638405	4.83602921	4.858721129	4.851077501	5.053125845
(3'-5')-uridylylcytidine*	0.429535774	0.429535774	0.429535774	0.429535774	0.429535774	0.429535774	2.681264984	2.472457565	2.484896153	0.882987434	0.874782886	0.929706043	1.028387788	1	0.982064048	1.631063143	1.626713595	1.633832788	3.67447221	3.528899877	3.614214258	0.469942896	0.45443049	0.459853415	2.671196038	2.775287018	2.750829097	2.585224968	2.804930429	2.911419287
(3'-5')-uridylylguanosine	0.268978355	0.267824268	0.256390023	0.266818397	0.262111246	0.251129848	2.176707074	2.048781545	2.00999193	1.052652422	1.08124741	1.088693319	1.189944214	1.302567843	1.181313169	1.884596018	1.879074563	1.944022109	2.659064926	2.62245343	2.68283091	0.619790829	0.574654909	0.623524915	2.266329228	2.26982781	2.287760091	2.220635597	2.349059668	2.348886848
(3'-5')-uridylyluridine	0.018002058	0.018002058	0.018002058	0.018002058	0.018002058	0.018002058	3.98992931	3.526837044	3.660196542	0.950264863	0.995352166	1.009096784	1.046129425	1.043276151	1	1.254331994	1.278643242	1.259971018	1.694736573	1.682121881	1.732677902	0.548092217	0.569054712	0.555664996	1.413799834	1.362447358	1.420562331	1.321466086	1.348413288	1.434327458
1-(1-enyl-palmitoyl)-GPE (P-16:0)*	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	0.979877464	1.003803019	1	0.657005973	0.461665733	0.637988224	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	9.150471526	10.72590116	8.39695068	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733	0.461665733
1-(1-enyl-stearoyl)-GPE (P-18:0)*	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	1	1.19349084	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281	0.992994281
1-arachidonoyl-GPE (20:4n6)*	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	1	1.147627372	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437	0.619459437
1-linoleoyl-GPE (18:2)*	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	1.025543436	0.974456564	1.198437379	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	2.957369846	3.635237874	2.886222635	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459	0.402410459
1-methyl-beta-carboline-3-carboxylic acid	0.933615935	0.741139637	0.817271191	1.182014749	1.196027419	1.143422363	4.161508402	3.64588016	3.614437096	0.162279134	0.159865802	0.156250163	0.151622286	0.181607586	0.174921227	0.092623818	0.077214415	0.077214415	1.004776967	1.005601755	1	0.184256322	0.097872467	0.178975415	4.728364148	4.566040549	4.771286233	3.389049506	3.423592063	3.512727536
1-oleoyl-GPE (18:1)	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.666722414	0.817745863	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662	0.647525662
1-oleoyl-GPI (18:1)	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	1.155959508	1.448141445	0.844040492	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462	0.56928462
1-oleoylglycerol (18:1)	0.207875051	0.207875051	0.207875051	1.470262446	1.569398153	1.510219522	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.529737554	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051	0.207875051
1-palmitoyl-GPE (16:0)	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.602275805	0.670298872	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126	0.5395126
1-stearoyl-GPI (18:0)	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.84657364	0.813516571	1	0.623899069	0.623899069	0.623899069	0.623899069	0.969931347	1.07598489	11.32342131	12.23586875	9.912486284	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069	0.623899069
1-stearoyl-GPS (18:0)*	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	1.037884437	1.223508783	0.962115563	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494	0.125803494
12-ketolithocholate	0.583245768	0.583245768	0.583245768	0.583245768	0.583245768	0.583245768	0.634900748	0.653258263	0.583245768	5.108932649	5.1893275	5.092152148	4.691071224	5.301385549	5.185632927	0.583245768	0.583245768	0.583245768	0.583245768	0.583245768	0.583245768	6.428308613	6.384870437	6.328236035	0.7191131	0.77467904	0.763800762	0.614183186	0.678835687	0.67827746
13-HODE + 9-HODE	4.231901963	3.888719086	3.722313077	0.859024949	0.651950145	1	0.068173402	0.068173402	0.068173402	24.33892231	25.57624974	26.40176783	31.68366217	51.41525788	41.32649348	0.415085364	0.068173402	0.414715069	0.976074617	0.315404688	0.244349088	97.87183017	124.5133554	127.2659133	0.068173402	0.068173402	0.068173402	0.068173402	0.266225217	0.1817484
2-hydroxy-3-methylvalerate	1.174518597	0.867126747	0.978111998	0.442370701	1.402070113	1.302884936	11.4458411	9.635712378	9.969775311	8.256580309	8.321972657	7.998514403	9.12770173	9.628162095	9.189820149	0.492965716	0.516929745	0.508638669	0.846905281	1.202948941	1.076250641	0.254583474	0.138109933	0.169894901	0.810106172	1.056688271	1.016075928	1	0.884590536	1.144975057
2-methylcitrate/homocitrate	0.678314841	0.688739271	0.653698681	0.500584457	0.825602028	0.791533985	1.907222803	1.758849524	1.827974535	0.796409139	0.74775993	0.860424323	0.763362006	0.729735061	0.744251046	1.236586113	1.189714373	1.239702483	0.754928725	0.827873356	0.431225762	0.976542312	1.00040466	0.979761455	2.189868422	2.181349955	2.261468107	2.115287015	2.150544582	2.183937294
2-palmitoyl-galactosylglycerol (16:0)*	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	1	0.884393922	1.141404936	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922	0.884393922
2-palmitoyl-GPC (16:0)*	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	1	1.111154919	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289	0.87593289
"2,2'-methylenebis(6-tert-butyl-p-cresol)"	1.198089276	0.889716359	1.087845731	1.050748599	1.315234737	1.224280204	0.58598927	0.89330899	0.58598927	0.58598927	0.58598927	0.58598927	0.58598927	0.684385684	0.58598927	0.58598927	0.58598927	0.58598927	1.149620822	1.021082655	1.092213558	0.58598927	0.58598927	0.58598927	0.58598927	0.58598927	0.58598927	0.58598927	0.58598927	0.58598927
"2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*"	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	1	0.933696616	0.87137968	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402	0.135011402
"2,8-quinolinediol sulfate"	0.184953544	0.159912918	0.159912918	0.159912918	0.159912918	0.159912918	1.329875986	1.306847568	1.233496871	0.289393928	0.35293084	0.307309412	0.342198033	0.352612059	0.420423745	0.159912918	0.159912918	0.159912918	0.159912918	0.159912918	0.159912918	0.289311511	0.271148777	0.297057108	1.238434086	1.327949306	1.239101193	1.11646853	1.109791237	1.100695875
2'-AMP	0.569359921	0.536533307	0.541604145	0.127300095	0.12795576	0.131516336	1.315398642	1.190463281	1.21143606	1.905817249	1.825440331	1.789380597	1.869252061	1.89164999	1.905390055	0.692748125	0.663602548	0.673116261	1.046835473	1.023969111	1.046453113	1.420716345	1.394280006	1.384370521	1.049620673	1.0779015	1.026611788	0.931611001	0.965949131	1.02711369
2'-deoxyadenosine 5'-monophosphate	5.80679025	5.923061677	5.541297303	0.117475865	0.117475865	0.117475865	7.167423605	6.451467601	6.744611793	3.367963315	3.490402614	3.444664477	3.359413671	3.318752467	3.333098996	0.138640764	0.117475865	0.123015261	0.143009603	0.117475865	0.117475865	4.736136686	4.682660333	4.694462467	0.713794453	0.708161886	0.747815157	0.685690908	0.692045122	0.771360134
2'-deoxyguanosine	1.52570883	1.394325671	1.556376156	0.091608304	0.091608304	0.091608304	0.091608304	0.091608304	0.091608304	1.869303186	1.969934978	1.906807425	2.10768692	2.211956858	2.220959704	0.114556271	0.099939549	0.091608304	0.091608304	0.091608304	0.120525485	0.260685903	0.197785412	0.257400882	0.091608304	0.240195067	0.091608304	0.444678796	0.091608304	0.091608304
2'-deoxyinosine	0.104126012	0.09274281	0.096771039	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281	0.09274281
2'-deoxyuridine	0.128186678	0.085511964	0.103685813	0.085511964	0.085511964	0.085511964	0.085511964	0.085511964	0.085511964	46.01936547	47.66431568	48.49272106	39.25963868	39.80294025	39.8909706	1.91345073	1.838494446	2.028608997	0.581423464	0.568301914	0.567445407	16.50969689	15.75900543	16.607105	0.984162828	1.047180967	0.97931872	0.992225687	1	0.971041278
2'-O-methyluridine	3.28972065	3.091177984	3.197055623	5.932995808	5.655798734	5.726551162	1.186706502	1.011966273	1.008483677	1.277925145	1.240423268	1.23825044	1.2232228	1.303901494	1.233335556	0.555893659	0.561421142	0.604241242	0.576313251	0.477163354	0.571276932	1.212463834	1.233540478	1.117268179	0.911961991	0.890329128	0.982302406	0.879590762	0.880290101	0.991516323
3-(4-hydroxyphenyl)lactate (HPLA)	14.78338672	14.30637228	14.62489688	31.84799859	31.25077186	30.71818643	15.26286359	14.1370557	13.91907355	7.220131193	7.137762195	7.10149933	8.831371844	8.963010841	8.890001585	0.280631213	0.280233642	0.283201049	0.410550446	0.416641661	0.410250329	0.234801471	0.225110223	0.215715167	0.45381464	0.489909607	0.45028213	0.467607517	0.495406062	0.503024597
3-hydroxydecanoate	1.134085316	0.938872723	0.954300616	0.974437364	1.034715927	0.963021188	1.241857692	1.170365053	1.149921986	0.882084079	0.829065265	0.85957565	0.961620221	0.828966328	0.842835517	0.968226491	0.944361811	0.998733707	1.001266293	1.051670132	1.161576879	0.978802932	0.864215496	0.826141508	1.137437216	1.157055687	1.115704794	1.3080982	1.272177596	1.164837587
3-hydroxyhexanoate	1.566147939	0.782558004	0.931371253	1.666801241	0.957337616	0.90189068	1.251201912	0.603862222	1.136692753	0.21839812	0.21839812	0.21839812	0.21839812	0.21839812	0.21839812	0.348662455	0.267991958	0.21839812	1.65908526	1.514125887	1.042662384	0.21839812	0.21839812	0.21839812	1.413410293	1.045913321	0.853522701	0.935899764	0.772412634	1.082126132
3-hydroxyhippurate	0.99093266	1.048571803	0.922224032	1.558335935	1.354142064	1.240506215	0.546309493	0.616545181	0.646145249	0.238074231	0.238074231	0.238074231	0.238074231	0.238074231	0.238074231	0.238074231	0.238074231	0.238074231	0.927268984	1.027048183	0.926253207	0.238074231	0.238074231	0.238074231	1.025708895	1.066561695	1.105595598	1.059394696	1.00906734	1.242189373
3-hydroxyoctanoate	1.212936291	1.193512514	0.986623722	1.013376278	1.128955654	1.31859829	1.07154347	1.202970564	0.934377574	0.334260046	0.24928265	0.489244862	0.268453518	0.241799521	0.561041241	0.340593927	0.241799521	0.347775796	1.243564305	1.172615915	1.273465205	0.438499432	0.241799521	0.566980881	1.073884737	0.944322846	1.080079146	1.227517606	1.173411834	0.969187883
3-indoleglyoxylic acid	0.770724939	0.752861602	0.793148066	0.652545868	0.626468139	0.653782215	0.916012551	0.816967361	0.822438272	6.269174883	6.221097309	6.169735025	7.431360972	7.693183381	7.442781908	1.171444205	1.342615527	1.215494493	1.120249419	1.134504216	1.083987449	0.727651724	0.724931971	0.762194394	6.049739994	6.323872126	5.948032978	1.603553335	1.637236879	1.647112296
3-indoxyl sulfate	0.017648498	0.017648498	0.017648498	0.017648498	0.017648498	0.017648498	0.06122012	0.056591742	0.056615604	1.236927681	1.167359777	1.188245408	1.423924077	1.393901631	1.388814842	0.017648498	0.017648498	0.021452364	0.017648498	0.017648498	0.017648498	1	1.032351863	1.03003689	0.017648498	0.017648498	0.017648498	0.017648498	0.017648498	0.017648498
3-methyl-2-oxovalerate	0.231876418	0.231876418	0.231876418	0.547895355	0.307383809	0.45639738	1.231614117	0.980208601	1.064219545	5.719295744	5.777337639	5.758397656	5.120663443	5.182104637	5.12600538	0.926990409	1.019791399	0.97657077	0.231876418	0.231876418	0.231876418	0.231876418	0.392696919	0.273611949	0.231876418	0.231876418	0.231876418	0.231876418	0.231876418	0.231876418
3-phenylpropionate (hydrocinnamate)	0.98548188	1.062017806	0.842710911	1.258365507	1.376830934	1.087542981	1.214334647	0.890498347	1.623788122	0.678791719	0.614602596	0.608874017	0.904093822	0.795443536	0.547770936	0.323445595	0.323445595	0.325251285	0.682791164	0.323445595	0.948723939	0.704369691	0.323445595	0.323445595	1.409375598	1.231425347	1.202222794	1.171066717	1.968725127	1.548511427
3-phosphoglycerate	0.052674761	0.052674761	0.052674761	1.816635602	1.949626541	1.964022378	3.821411061	3.146276116	3.00242851	0.976814775	1.023185225	1.042225763	0.559229475	0.558764584	0.596390767	0.052674761	0.06207861	0.05498764	0.052674761	0.052674761	0.052674761	1.38919761	1.424323326	1.43150217	0.357904286	0.387671258	0.406021431	0.375498321	0.337697179	0.229180767
3'-AMP	0.577166559	0.957854619	0.577166559	0.577166559	0.577166559	0.577166559	3.965756883	3.421903669	3.700417819	1	0.97605602	0.975999552	1.097994073	1.172752432	1.123760326	0.777743756	0.795937353	0.814784263	1.915041386	1.933335243	1.902128336	0.922011859	0.918250339	0.919279633	1.145566189	1.162915502	1.155747071	1.102600595	1.166035822	1.167574552
4-allylcatechol sulfate	1.280125844	0.594585684	1.079443874	0.594585684	0.594585684	0.594585684	0.594585684	0.662989931	0.594585684	1.070740277	0.840104368	0.829535714	1.118016635	1.009278185	1.094072323	0.594585684	0.594585684	0.594585684	1.028719987	0.594585684	0.594585684	0.990721815	0.594585684	0.594585684	0.594585684	0.594585684	0.594585684	0.594585684	0.594585684	0.594585684
4-ethylcatechol sulfate	1.498369374	1.452497811	1.439841059	1.380987301	1.466591346	1.445469093	1.143935389	1	1.014636982	0.02709989	0.02709989	0.02709989	0.028544346	0.02709989	0.02709989	0.02709989	0.02709989	0.02709989	1.469580875	1.466635686	1.503960458	0.02709989	0.02709989	0.02709989	0.82317695	0.86742556	0.830675216	0.716379595	0.726574349	0.74072274
4-ethylphenyl sulfate	0.690453275	0.302126276	0.650907108	0.466749226	0.545204301	0.464108216	1.329705777	1.136826649	1.108711719	4.482247092	4.500067339	4.355389927	5.248517717	4.973471647	5.063242989	0.302126276	0.302126276	0.302126276	0.518242349	0.450288902	0.476863242	4.456684481	4.290169465	4.091610852	0.897552467	1.092885369	1	0.302126276	0.549707814	0.717809407
4-hydroxyphenylacetate	3.992940692	3.379455312	3.61449917	0.608309138	0.983194731	0.97017749	8.589631751	7.945213728	7.561909079	0.901040503	0.608309138	0.608309138	0.608309138	0.986030278	0.880243572	0.608309138	0.608309138	0.608309138	1.219966192	1.042235418	1.013969722	0.608309138	0.608309138	0.608309138	0.841434896	0.836464478	0.870823863	0.853009183	0.895943088	0.608309138
4-hydroxyphenylpyruvate	0.152402147	0.152402147	0.152402147	3.429564601	4.047969092	3.877568454	4.047931605	3.582358661	3.524637167	7.065869889	7.233437389	6.370063024	4.564339722	5.356389215	5.24188114	0.944376664	1	0.802535738	0.240997346	0.189084126	0.198277625	0.152402147	0.152402147	0.152402147	0.152402147	0.152402147	0.152402147	0.152402147	0.152402147	0.152402147
4-methyl-2-oxopentanoate	0.210168561	0.210168561	0.210168561	2.354584644	2.65666205	2.477006975	0.963804927	0.82956688	0.900571809	7.30534831	7.749538122	7.674405132	7.256314005	7.470501949	7.404484745	0.916414712	1	0.899907206	0.213382062	0.210168561	0.210168561	0.339973973	0.414029945	0.224631821	0.210168561	0.210168561	0.210168561	0.210168561	0.210168561	0.210168561
4-methylcatechol sulfate	1.015343748	1	0.982605964	1.068083237	1.02102892	1.056974748	1.858111316	1.617231225	1.629492549	0.354144775	0.353525234	0.359583374	0.416408676	0.4201425	0.40120997	0.291167833	0.291167833	0.291167833	1.084717869	1.036509424	1.033401357	0.305557405	0.298647395	0.291167833	1.270397918	1.304434874	1.278249154	1.280772127	1.350897623	1.344298679
4-quinolinecarboxylic acid	0.954228932	0.877465061	0.785979408	0.894458251	1.337297873	1	0.573637156	0.606949779	0.376823581	0.667535423	0.676221638	0.376823581	0.376823581	0.376823581	0.495263532	1.672344512	1.769288804	1.98113885	0.496477907	0.732813156	0.376823581	0.926576671	0.741418681	0.851858277	24.59368444	24.53988881	24.30033809	1.517134396	1.583154472	1.569872995
5-methyluridine (ribothymidine)	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.248851892	0.985609883	1.059699755	1.014390117	3.771909515	3.929607543	3.671691861	0.522363775	0.634305123	0.627605071	0.628990904	0.584906908	0.52487094
5-oxoproline	0.860592182	0.781698375	0.835933564	1.111356872	1.136986071	1.113592005	1.056334969	1.001425635	0.998574365	0.577649014	0.531051346	0.555707972	0.563484248	0.611944811	0.559228848	0.529243631	0.51352391	0.525824172	0.837636566	0.820885931	0.813908485	0.558746897	0.497179651	0.490039585	1.280072611	1.333906163	1.289647329	1.193003866	1.240277562	1.250248585
"5,6-dihydrouridine"	4.482096267	4.189961613	4.305964355	8.0705457	8.303939687	8.421469228	1.491996357	1.243727144	1.595523128	0.159673777	0.159673777	0.159673777	0.159673777	0.159673777	0.159673777	0.159673777	0.159673777	0.159673777	0.565715381	0.529283207	0.56488955	1.091988454	1.036930439	0.963069561	0.159673777	0.598556574	0.159673777	0.559149829	0.646683934	0.570215961
6-keto prostaglandin F1alpha	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	1.231146657	1.045447903	1.001721108	1.052200087	1.24756322	0.984000223	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	1.022757785	0.998278892	0.957282023	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506	0.881512506
6-oxolithocholate	0.503858711	0.503858711	0.503858711	0.503858711	0.503858711	0.503858711	0.952031806	0.800734513	0.86337803	2.910737862	2.654623222	2.780583001	2.854158366	3.192492332	3.113018099	0.503858711	0.503858711	0.503858711	0.503858711	0.503858711	0.503858711	3.440169222	3.424389142	3.567368118	1.093601846	1	0.995282398	0.831092877	0.901198155	0.888877899
6-oxopiperidine-2-carboxylate	0.992752558	1.337675098	0.973586202	1.566645145	1.361613219	1.472825116	1.607997396	1.321345084	1.53213472	0.648778223	0.828567824	0.761261671	0.776141815	0.760129636	0.756111007	0.753645507	0.764402915	0.717632628	1.105790893	0.810864907	0.660791704	0.832316749	1.016579999	0.914314551	1.697530154	1.611636913	1.419911647	1.683506404	1.499394545	1.460322902
6-phosphogluconate	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	1.057029592	1.091677096	1.002507305	0.75754181	0.85015029	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.871518786	0.997492695	0.893966465	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688	0.69284688
7-HOCA	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	0.845096587	0.884823909	0.823655536	1.145332684	1.325437516	1.115176091	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	1.120920983	1.355909178	1.211464416	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195	0.580103195
7-ketodeoxycholate	0.094380921	0.094380921	0.094380921	0.094380921	0.094380921	0.094380921	0.190537604	0.170228728	0.145911743	1.056470363	1.058823529	1.022926158	1.082547657	1.0867384	1.074323517	0.094380921	0.094380921	0.094380921	0.094380921	0.094380921	0.094380921	1.146085947	1.173493658	1.172893776	0.170571517	0.169881724	0.136039685	0.094380921	0.126823704	0.119820401
aconitate [cis or trans]	3.785400843	3.662394881	3.728819221	3.473763193	3.570681889	3.502532397	11.52776231	10.60052988	10.80481068	0.284029015	0.245594134	0.26313034	0.299254822	0.316670505	0.259907179	0.248782512	0.266985984	0.253771813	3.922374793	4.048587145	4.036054401	0.302105118	0.304391473	0.286280714	1.006342421	1.010355939	1.022024439	0.918823026	0.993657579	0.961228769
"adenosine-2',3'-cyclic monophosphate"	0.43494182	0.422916023	0.425926548	0.004538968	0.004538968	0.004538968	5.423731575	4.902248752	4.906217566	0.025820708	0.025385708	0.026014029	0.018983701	0.020217981	0.020226003	1.394452172	1.436615501	1.436584355	1.889909275	1.919018643	1.915330562	0.004538968	0.004538968	0.004538968	1.750182481	1.777424166	1.792157718	1.793672488	1.917823806	1.941626233
ala-ile-ala	0.762331954	0.743154575	0.775053921	0.31368414	0.315181386	0.307707165	0.358913069	0.327255562	0.329940751	1.027222245	1	0.996680267	1.017431162	1.076580044	1.042797734	0.185285335	0.178087668	0.182416384	0.918172354	0.932893948	0.977028963	1.02635787	0.97991589	0.984995376	1.283379125	1.37779752	1.298419919	1.197372466	1.276749048	1.261971998
ala-leu-ala	0.113790509	0.099125748	0.115093103	0.112794577	0.100751107	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.084985149	0.237676604	0.267105143	0.280882601	0.084985149	0.084985149	0.084985149	1.223219249	0.773412031	1.265486513	1.18169605	1.269470962	1.280317823
alpha-hydroxyisocaproate	8.110193763	8.148934083	7.114682036	12.22663398	13.6553001	13.10815429	4.190951185	3.349541127	3.201284372	5.542401604	5.417374617	5.467465414	6.515165012	6.342496488	6.266184098	0.18613716	0.18792376	0.188817289	0.570247378	0.764739065	0.493913598	0.141375757	0.143698504	0.172392734	0.75432276	1.045921249	0.999356134	1.000643866	0.777997917	0.964553575
arachidate (20:0)	1.05348119	0.959581996	0.899387432	0.928212288	0.958526226	0.884282153	45.55337981	36.97250999	20.60474697	0.967654624	1.546496865	0.892721516	1.64928891	1.194177974	1.128404172	0.669977735	0.995931305	0.570756841	1.004068695	1.230553808	1.047629224	1.555322535	1.381225889	1.239434039	0.918648765	0.841310984	0.847337514	0.890299161	0.90306914	0.820389709
arachidonate (20:4n6)	1.034072743	1.116291489	0.708844396	0.9796998	0.245662487	0.245662487	1.129445313	0.245662487	0.591773459	1.136944255	2.294847178	1.467583799	3.709739637	2.849895008	3.061332665	0.245662487	0.245662487	0.245662487	1.432918262	0.426957476	0.245662487	6.382497861	8.065931578	6.573426199	0.908569602	0.245662487	0.245662487	0.440424116	0.245662487	0.983016341
benzoate	0.936504759	0.884902688	1.306444589	0.695742289	1.125936692	1.369252768	1.923396801	1.409919342	1.423788853	1.311367143	0.949718632	0.749167467	0.986413299	0.815466777	0.844377889	0.316203006	0.245216447	0.394629127	1.492470789	1.457509396	0.96076559	0.768901862	1.013586701	0.847230756	3.190856149	2.471773362	2.499910166	1.069993767	1.070168074	1.761734759
beta-citrylglutamate	0.458137293	0.329729373	0.533570906	0.490706283	0.501822777	0.517532914	1.076957895	1.124476104	1.024848489	15.45818133	14.00851567	14.2541037	12.30045361	13.33015877	12.72550689	0.156571662	0.12661695	0.156591236	0.246682913	0.255855519	0.15106296	18.45858381	17.91598832	17.5163059	1.239682959	1.266025147	1.006373603	1.031220869	0.957365365	0.885733894
"bilirubin degradation product, C16H18N2O5 (1)**"	1.196118429	1.132382007	1.15203876	1.469394444	1.398411382	1.35308645	1.230464798	1	1.066522223	0.105777756	0.133648913	0.108030978	0.113401608	0.090918859	0.090918859	0.122118446	0.098706581	0.115026401	1.289713327	1.35387875	1.286716503	0.203534351	0.19135613	0.192330079	2.599653862	2.776157279	2.763026753	1.435171751	1.500829016	1.497742527
butyrate/isobutyrate (4:0)	0.53048192	0.40278254	0.481823484	0.019250327	0.019250327	0.019250327	1.70929981	1.415958416	1.409279592	0.24791435	0.156454537	0.118291673	0.096403334	0.037026066	0.019250327	0.054000122	0.028861017	0.047201287	1.365015167	1.504741826	1.431356215	0.784881717	1.258372143	1.175922805	1.705116196	1.621205229	1.713417889	1.202107321	1.390121553	1.381889649
butyrylglutamine/isobutyrylglutamine	1.010153707	1.02205442	1.037798038	1.083404893	1.0932634	1.121764487	1.385620638	1.158535973	1.28119754	0.358726476	0.333004033	0.329122621	0.329688463	0.3578719	0.337047033	0.593863863	0.648669801	0.673774089	1.194063739	1.218383345	1.214586213	0.331192	0.32650658	0.461272877	1.393999729	1.385165813	1.377394269	1.409845065	1.337016735	1.346143163
butyrylglycine (C4)	1.281749949	1.405603522	1.457675546	1.528423564	1.445515075	1.469028459	1.261477668	1.233126893	1.268866657	0.382123455	0.372715928	0.35967547	0.382671726	0.444558316	0.218830552	0.261703639	0.263742456	0.277775162	1.41119705	1.582171546	1.49011844	0.218830552	0.218830552	0.218830552	1	1.26772521	1.092765062	0.886701919	0.218830552	1.144020111
C-glycosyltryptophan	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	1.254691047	1.092500264	1.254437381	0.692778088	1.25002441	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	1.013201669	0.986798331	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088	0.692778088
caproate (6:0)	0.348469283	0.336890705	0.514911867	0.130513611	0.140487289	0.165302818	1.804788112	1.229274336	1.254093284	0.085843264	0.112626769	0.061916253	0.079201715	0.0812488	0.163683756	0.111965813	0.061916253	0.070131694	0.893020171	1.02633363	0.97366637	0.844915879	0.91050707	0.911527194	1.581025449	1.579105087	1.491865439	1.12227827	1.181900832	1.298374675
catechol sulfate	0.946947003	0.962318228	0.975742104	0.905754234	0.960112071	0.922281556	1.524744491	1.392437281	1.46228914	1.04461771	1.033139248	1.042970103	1.263760158	1.239895632	1.276130107	0.018061157	0.018061157	0.018061157	0.939015474	0.953281203	1.005302673	0.919722479	0.920924665	0.938703163	1.297932868	1.335474278	1.308558519	1.186712586	1.308008994	1.249094775
chenodeoxycholate	0.044487673	0.040251342	0.044116851	0.012012501	0.011687216	0.022417919	0.984046002	0.910220062	0.896061211	3.504002454	3.403825111	3.598430939	3.728521296	4.176230927	4.04686431	0.066851986	0.056141233	0.052744143	0.055770079	0.030359383	0.011687216	5.460065543	5.437127036	5.479189164	1.11399433	1.194390021	1.12690095	1.006917971	1.070916114	1.103404329
cholate	1.414179026	1.257303143	1.297268656	1.499922159	1.529565358	1.365732062	1.901514662	1.616029541	1.658090836	0.777587703	0.724561338	0.759545046	0.884079254	0.757864415	0.814829247	0.163663958	0.163663958	0.163663958	1.317032002	1.288916485	1.311930022	1.029635004	1.345877674	0.970364996	1.651812596	2.068392394	1.648886514	1.509304923	1.649405452	1.704338231
cinnamoylglycine	1.75186223	1.576042534	1.558559043	1.729690672	1.797176396	1.684452084	0.952921225	0.824598268	0.765597786	0.260873648	0.260873648	0.260873648	0.260873648	0.260873648	0.260873648	0.260873648	0.260873648	0.260873648	1.618175593	1.68580789	1.873403864	0.31354856	0.260873648	0.260873648	1.016708253	1.089502692	0.887597463	0.965753291	0.966735793	1.0223605
citrate	4.170631237	4.179830335	4.10294346	3.108283775	3.213702872	3.31487499	0.99554471	0.91630051	0.931199662	0.106976805	0.109503187	0.108833501	0.113972079	0.123947956	0.12034918	0.10557464	0.103746627	0.105837734	4.428389436	4.478076069	4.48466231	0.12820352	0.130408922	0.127920826	1.081222762	1.087788659	1.091242425	0.953583612	0.997046175	1.000064069
cortisol	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	1.071324903	0.992178334	1.062555947	1.337218094	1.093095207	1.221161952	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	0.944744275	0.983026985	0.934993265	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746	0.762603746
cyclo(his-pro)	1.087069648	1.049636749	1.056537765	1.074655838	1.089954067	1.080105154	1.212570264	1.077133694	1.110316737	0.140815512	0.139116209	0.138718127	0.144752196	0.14373465	0.150530966	0.102470295	0.106646854	0.108867496	1.048485078	1.070906922	1.067908424	0.105827992	0.109628341	0.108686895	0.880220346	0.869436834	0.886090553	0.989819646	1.04128577	1.042677396
"cyclo(his-pro) (D,L)*"	0.998173383	0.97406469	0.963793567	0.99682829	1.002557103	1.029077472	2.821888549	2.549127043	2.618247487	0.122205929	0.122933211	0.130779562	0.124355983	0.120138431	0.12534277	0.020046109	0.016265489	0.020422803	0.771518576	0.785482499	0.816729625	0.129557313	0.142509901	0.124538061	2.264247721	2.34160099	2.343882468	1.863486359	1.938272648	1.955659081
"cyclo(pro-arg) (D,L)*"	0.976194037	0.922741336	0.969396755	0.988648235	0.995683177	1.018708281	3.71332311	3.349315934	3.43723316	0.547658212	0.54903216	0.55916797	0.525028259	0.543472343	0.536585281	0.024167202	0.024608667	0.027176782	0.765702877	0.694097385	0.69616057	0.62616462	0.627554435	0.637765833	3.07878446	3.125837265	3.103343517	2.138484317	2.22771292	2.211350011
"cytidine 2',3'-cyclic monophosphate"	0.605663915	0.560548324	0.58408743	0.004214335	0.004214335	0.004214335	5.943316823	5.427298797	5.358996523	0.006886388	0.004756295	0.004214335	0.004214335	0.005875096	0.004214335	0.522678525	0.558073139	0.55312217	1.453172418	1.435712258	1.264319259	0.004214335	0.004214335	0.004214335	1.05242223	1.160327219	1.073687606	1.030394016	1.055788632	1.069883961
daidzein	257.9786052	238.6150487	251.4533918	221.1080842	219.1645249	220.6672986	0.265391613	0.265391613	0.265391613	0.436868965	0.462154219	0.448921024	0.63334795	0.84639082	0.633644633	0.265391613	0.265391613	0.265391613	190.5440071	190.5296693	191.7522825	1.050770164	1.151452162	1.043526613	0.265391613	0.265391613	0.265391613	0.265391613	0.265391613	0.265391613
daidzin	1.193513632	1.164147239	1.175934162	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	1.668098297	1.690695654	1.694435113	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417	0.569824417
deoxycholate	1.682699184	1.636683876	1.341929355	0.570392549	0.434559172	0.811017208	1.329798286	1.010680307	0.644699232	1.907709722	4.060146857	1.375835743	4.229277289	2.290825661	1.414448563	0.58663344	0.848562163	0.658778001	1.250531636	0.673811063	0.027480343	0.027480343	0.027480343	0.027480343	1.245516059	0.989319693	0.753923617	1.063941174	1.314992369	1.347622125
dihomolinoleate (20:2n6)	0.240059418	0.240059418	0.240059418	0.240059418	0.240059418	0.240059418	0.240059418	0.240059418	0.240059418	0.328655412	0.635580397	0.29762705	2.447929806	2.601752332	2.400825812	0.240059418	0.240059418	0.240059418	0.365804348	0.240059418	0.240059418	6.040233141	7.054201443	5.442932135	0.240059418	0.240059418	0.240059418	0.240059418	0.240059418	0.240059418
dihomolinolenate (20:3n3 or 3n6)	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	1.031120308	0.813163189	1	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	2.896417007	3.661497193	2.591400816	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223	0.142829223
dihydroferulate	1.074201881	1	1.145573393	4.188008645	3.900480919	3.867989465	0.172889693	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464	0.152955464
eicosenoate (20:1n9 or 1n11)	3.019341605	1.839773745	1.942859903	1.627729681	1.826397013	1.455647015	0.682740629	0.769777272	0.567012289	0.515128127	0.993850033	0.623994068	2.045171932	2.249968278	1.750552077	0.537042405	0.508038727	0.393727104	1.34173468	2.131435609	1.643623207	4.534970298	5.096633525	3.94634989	0.490698219	0.261290364	0.363600065	0.598862204	0.282730851	0.533326582
enterolactone sulfate	1.714859423	1.614030229	1.608852218	1.036427733	1.076338937	1.08626754	1.315352025	1.188329127	1.212213874	0.060478995	0.060478995	0.060478995	0.060478995	0.060478995	0.060478995	0.060478995	0.060478995	0.060478995	1.502826313	1.526903398	1.533418877	0.060478995	0.060478995	0.060478995	0.966181308	1.047398172	0.982832866	0.819571904	0.866409977	0.877510423
ethyl beta-glucopyranoside	2.407268738	2.745176489	1.564626155	0.168673894	0.168673894	0.168673894	2.726744771	2.393965456	3.145488945	0.239124455	0.42841984	0.206370446	0.214494454	0.378325204	0.466235516	0.690785013	0.680134345	0.583308642	2.598443562	2.727375297	2.211678708	0.26425296	0.373261262	0.525454201	2.707952643	2.618939858	3.10427328	2.234797266	2.936465127	2.710806327
gamma-glutamylphenylalanine	4.431991267	4.206900328	4.312520609	4.383797343	4.654916775	4.323009881	0.966154896	0.918398498	0.910700611	0.486595165	0.463644056	0.467384975	0.498197734	0.528364811	0.526520494	0.167846597	0.172357995	0.178726041	4.492271654	4.613849538	4.546418295	0.490963023	0.480805225	0.503267015	1.056545634	1.092468614	1.057393062	0.8980025	0.979645683	0.94735017
gamma-glutamyltryptophan	1	0.871252524	0.874290057	0.847047905	0.71239081	0.6797328	1.268626544	1.489717626	1.580176668	0.233714296	0.233714296	0.233714296	0.292919057	0.233714296	0.233714296	0.233714296	0.233714296	0.233714296	1.064473266	1.028322739	0.948222332	0.233714296	0.233714296	0.233714296	0.233714296	0.401135391	0.233714296	0.705416116	0.708820739	0.856178602
gamma-glutamyltyrosine	6.468195999	6.412716523	6.487475676	6.647182892	6.668656859	6.576665965	1.005030239	0.899359883	0.919169217	0.339373104	0.367683815	0.350351519	0.381672907	0.305184406	0.403005499	0.144058469	0.12630205	0.135895594	7.173196021	7.257165414	7.347424971	0.381777444	0.39914359	0.474905307	1.002524329	0.792030867	0.99536999	0.923109778	0.997475671	1.041252935
glucuronide of C10H18O2 (8)*	1.154461973	1.311346709	1.252570442	1.038320135	1.190859182	1.063144676	0.180362609	0.208776887	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	2.162372614	2.192753192	2.321221585	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	0.180362609	0.463542893	0.481537019	0.446895435
glutamine conjugate of C6H10O2 (2)*	0.931160858	0.592964514	0.890129354	0.805462351	0.87807939	0.827933204	3.381943092	2.832119247	2.918515695	0.994007655	1.078015588	0.968824718	0.390080397	1.005992345	1.020594363	0.265765306	0.264708969	0.284963269	0.737164012	0.564783123	0.617539619	1.223462336	1.22627479	0.568798608	2.410618259	3.410958322	3.435867525	1.76302462	2.542093281	1.854565886
glycerol	0.696964276	0.705839518	0.628767195	0.088409045	0.084333055	0.129230436	0.084333055	0.084333055	0.084333055	1.82859895	1.788942043	1.654738993	1.920789973	1.797510583	1.698895927	0.558565927	0.56492735	0.583342379	0.722385933	0.729090827	0.662621949	1.492686776	1.796220124	1.442533399	1.597945669	1.26676644	1.581638436	1.153166067	1.55224702	1.579315474
glycochenodeoxycholate	0.021916469	0.021916469	0.021916469	0.021916469	0.021916469	0.021916469	1.044534697	0.925317788	0.951835051	1.931933139	1.918475639	1.872836572	1.862638951	2.078558006	1.98412533	0.045293061	0.067802201	0.052739502	0.027319112	0.021916469	0.021916469	2.269008312	2.286145173	2.239995157	0.997336915	1.038285594	1.000545438	0.878184859	1	1.009820126
glycocholate	0.581697925	0.304822994	0.304822994	0.304822994	0.304822994	0.304822994	1.978199978	1.572131839	1.993900788	1.06696704	0.78452558	0.771150816	1.063615581	1.310718011	1.092557985	0.304822994	0.304822994	0.304822994	0.819101099	0.617991344	0.389674842	1	0.499030074	0.645868383	1.40493175	1.821733437	1.577400954	1.622483631	1.522232827	1.685406725
glycohyocholate	0.029828214	0.029828214	0.029828214	0.029828214	0.029828214	0.029828214	1.110233179	0.930641107	0.995212702	2.333490448	2.438781154	2.457827094	2.230268344	2.366147323	2.464246862	0.033866344	0.029828214	0.040409059	0.029828214	0.029828214	0.029828214	2.524385227	2.536117949	2.491522746	0.994987997	1.004787298	1.019687976	0.817845004	0.908055984	0.918341997
guanosine	0.023716738	0.02450998	0.030049157	0.016003516	0.016003516	0.016003516	0.682614903	0.665365946	0.706004448	0.017841398	0.02137118	0.025113241	0.034358922	0.038259565	0.03548028	0.016898874	0.016905273	0.0206317	3.853419823	3.855678239	3.87332075	9.494096295	9.412876352	9.503376477	3.014394074	3.012496558	3.041897466	2.815547611	2.934784034	2.951340346
guanosine 2'-monophosphate (2'-GMP)*	0.894575279	0.877599901	0.882607023	0.287516701	0.287516701	0.287516701	1.175879081	1.049703624	1.030985673	1.036219385	1.074657871	1.054673061	1.182943393	1.147439353	1.165233925	0.287516701	0.290497941	0.299523073	1.096123712	1.11023124	1.081128572	0.958913733	0.92892331	0.960414662	1.067981005	1.101498574	1.077230329	0.916308991	0.987051358	1.001003831
guanosine 3'-monophosphate (3'-GMP)	1.505184634	1.267265116	1.381049232	0.561192783	0.561192783	0.561192783	4.650797424	4.372649638	4.221487433	1.034470604	0.929335034	0.952209963	1.005822604	1.088342315	0.990228666	0.607411524	0.607333799	0.626129152	1.328593919	1.299116464	1.263740197	1.012488644	0.871011401	0.885655295	1.079906065	1.278846902	1.049314054	0.992238123	1.010560546	1.060321499
"guanosine-2',3'-cyclic monophosphate"	0.581066059	0.559116858	0.57719765	0.006541341	0.006541341	0.006541341	4.617168684	4.127266154	4.141521273	0.057525852	0.053114697	0.05342697	0.052606376	0.051725526	0.04950345	1.056438501	1.084873908	1.08055128	2.672466876	2.656364496	2.615285437	0.006541341	0.006541341	0.006541341	1.741341946	1.846280479	1.775210273	1.792307948	1.882805118	1.948562676
HEPES	0.000344136	0.000344136	0.000344136	0.000344136	0.000344136	0.000344136	0.000344136	0.000344136	0.000344136	0.984130779	1.091072225	1.082131737	1.074867226	0.950722244	1.091200586	0.052980728	0.056662191	0.060009666	0.000344136	0.000344136	0.000344136	1.02485057	1.056079571	1.0575056	0.000344136	0.000344136	0.000344136	0.000344136	0.000344136	0.000344136
heptanoate (7:0)	0.412753455	0.412753455	0.412753455	0.412753455	0.412753455	0.412753455	2.94944	1.085058909	1.510944	0.412753455	0.472462545	0.412753455	0.412753455	0.412753455	0.412753455	0.412753455	0.412753455	0.492989091	2.017722182	0.715857455	1	0.817981091	0.787054545	1.292084364	0.412753455	0.412753455	0.857800727	0.412753455	0.412753455	0.629815273
hexadecatrienoate (16:3n3)	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	1.07868657	1	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459	0.700554459
hexadecenedioate (C16:1-DC)*	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	0.947163922	1.528946042	1.166401132	1.01178651	1.253031978	1.147209442	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	1.050295882	0.977695046	0.98821349	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745	0.830241745
hexanoylglutamine	0.485575895	0.466815236	0.466815236	0.466815236	0.466815236	0.466815236	1.244479818	0.988793633	1.117957931	0.466815236	0.466815236	0.466815236	0.466815236	0.466815236	0.466815236	0.466815236	0.466815236	0.466815236	0.466815236	0.592131893	0.613830586	0.466815236	0.466815236	0.466815236	1.383922683	1.224523024	1.354815236	0.878180785	0.823736214	1.188052302
hippurate	0.972000989	0.972815597	0.957684431	1.045074735	1.073808235	1.060466521	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.887727776	0.901484447	0.933062789	0.968532643	1.900234105	1.82845123	1.82184587	1.044418141	1.035917901	1.057909746	0.945079173	0.995583914	0.995388535
histidine	1.08931575	1.084401997	1.067686499	1.33890136	1.375052907	1.323641943	0.024275889	0.023604053	0.02264064	1.163450531	1.147632055	1.177320704	1.102595752	1.099378096	1.093559838	0.507710182	0.537083605	0.566075509	0.792789556	0.817116793	0.795251075	0.596827807	0.600852504	0.593100249	0.954298607	0.9575743	0.980656492	1.017204929	1.068571949	1.091239785
indoleacetate	2.077678425	1.876260343	2.10224816	0.556250255	0.577935587	0.44516166	1.2092563	1	1.055673705	2.039968634	2.142627593	2.104068671	2.231844729	2.226787388	2.254312011	0.160677411	0.160677411	0.304232329	0.355466543	0.489136959	0.388501157	0.160677411	0.160677411	0.160677411	0.160677411	0.160677411	0.160677411	0.381318235	0.376159571	0.160677411
indolelactate	59.11609059	57.96645756	56.9622206	58.75510106	61.14653228	58.45498274	6.564647415	6.011700239	6.08433529	11.36021627	11.49685773	11.39921167	14.06896883	14.0911448	14.1441181	0.190389237	0.159876666	0.205981724	0.509707938	0.526143766	0.517147321	0.303060695	0.292704859	0.27845151	0.390462715	0.412768714	0.375983746	0.914013269	0.94020868	0.90947373
indolepropionate	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	1.116095884	1.025223118	1.024887602	1.15198381	1.241990337	1.25573426	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	0.975112398	0.919470252	0.946178787	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366	0.830932366
inosine	0.00637987	0.00637987	0.00637987	0.00637987	0.00637987	0.00637987	0.091341588	0.089855967	0.092750471	0.00637987	0.00637987	0.00637987	0.00637987	0.00637987	0.00637987	0.00637987	0.00637987	0.00637987	0.806258274	0.817293169	0.804999765	6.421882034	6.22745201	6.359649311	1.012680238	1.028016279	1.019526397	0.94993401	1	1.012551802
Isobar: hexose diphosphates	3.776698227	3.215855657	4.054164628	51.91703334	55.78923985	54.776912	0.55229526	0.691208984	0.576582312	0.955445869	1.038705172	1.018862797	0.630646226	0.981137203	0.95599314	0.120652355	0.149724227	0.171527656	0.120652355	2.569724322	2.004743015	0.457062504	0.451935639	0.413885102	0.120652355	0.120652355	0.120652355	0.120652355	0.120652355	0.120652355
isobutyrylglycine (C4)	1.347397608	1.357602648	1.31842759	1.344417115	1.385285727	1.416042822	1.004669982	0.964570212	1.017554958	0.214548441	0.193676515	0.148807481	0.258326729	0.228524503	0.110974594	0.262990273	0.238434746	0.283361723	2.019253935	1.961463668	1.966671399	0.334750163	0.319166275	0.2059597	1.195990836	1.25419043	1.273519927	1.129072045	1.566122671	1.123223555
isoleucylglycine	0.161506972	0.156728497	0.169820339	1.340341781	1.354796869	1.338985983	0.091078163	0.090037394	0.091151931	0.051398493	0.019494713	0.017511332	0.534877823	0.546728017	0.536458716	0.156736031	0.151885832	0.153175482	0.805999841	0.831864728	0.834182963	1.281814763	1.279692175	1.258712682	1.343456382	1.357910888	1.315724655	1.2709416	1.31753555	1.351699833
isoursodeoxycholate	0.075269769	0.075269769	0.075269769	0.075269769	0.075269769	0.075269769	0.075269769	0.087027333	0.075269769	1.094785264	1.122365847	1.097974586	1.14478179	1.121306152	1.138542097	0.075269769	0.075269769	0.075269769	0.075269769	0.075269769	0.075269769	1.292075692	1.298702258	1.286724563	0.091587897	0.10612524	0.08270884	0.075269769	0.08275272	0.087348387
isovalerate (C5)	0.488669195	0.384960258	0.338606566	0.13557217	0.219976836	0.268158101	8.711767015	6.501349996	6.075324208	0.212412275	0.353282913	0.326652942	0.073061967	0.042643262	0.042643262	0.042643262	0.042643262	0.042643262	0.865316045	1.041513972	1.009115132	0.923621339	0.990884868	0.925201671	2.102337126	2.130077317	2.73762117	1.484197397	1.167259628	1.204770277
isovalerylglycine	1.774566529	1.711272249	1.751257456	1.833597581	1.7599978	1.73764183	1.198470757	1.160318894	1.133619546	0.217236548	0.189454119	0.230076059	0.245442527	0.261588636	0.145216967	0.348070001	0.343238673	0.354681317	2.161771113	2.192970611	2.107294507	0.191208487	0.200575458	0.229219089	1.469742734	1.447734159	1.446499003	1.201593786	1.241684057	1.320966261
isovalerylphenylalanine	1.283142275	1.304287069	1.293523877	1.240864851	1.269516548	1.247663318	3.762746264	2.574898915	3.257979227	0.145828645	0.129410944	0.130524895	0.147182255	0.144896364	0.127837138	0.233814153	0.24044717	0.226964591	1.412004556	1.372221459	1.43592186	0.129185072	0.132147768	0.127056116	1.123888229	1.136985568	1.119468921	0.94194924	0.997650038	1.002349962
kynurenate	0.762275685	0.676750947	0.712232248	0.912783075	0.848324068	0.873608276	1.371316495	1.139028498	1.247483038	1.349922985	1.384663455	1.372984698	1.539229429	1.580264301	1.60657981	0.445083863	0.446754731	0.466233538	0.564618898	0.530058307	0.553894162	0.632142495	0.451226369	0.564105912	3.303978105	3.393252304	3.258971257	1.035815741	1.140917885	1.118215928
m-tyramine sulfate	1.002976046	1.0003589	0.848459553	1.976094846	2.115977095	2.015920639	1.566791677	1.136970723	1.512033228	0.888991048	0.928131301	0.968267602	0.941003307	0.851238003	0.847778047	0.361706589	0.392430841	0.424199532	1.294152754	1.281990483	1.388466812	0.79589483	0.69589483	1	0.957738527	0.830417776	1.022142915	1.005609323	1.061085571	1.173316396
malate	1.015369999	1.044116682	0.971324918	0.969083285	1.001055757	0.993327432	1.21195168	1.114173248	1.141233089	1.281371728	1.319909221	1.323407197	1.396454128	1.343308388	1.370075569	1.722316176	1.74957762	1.819814828	0.590163648	0.598135027	0.586232958	1.793793481	1.838416755	1.893157868	0.9838396	0.950444242	0.998944243	1.087919678	1.114632092	1.125865062
methyl-4-hydroxybenzoate sulfate	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	1.034877177	1.10974492	1	1.222137654	1.445234739	1.285813828	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	0.876174498	0.605615081	0.702356769	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081	0.605615081
methylthioadenosine sulfoxide	1.306378434	1.335022926	1.221765677	0.839867976	0.824209372	0.854896291	0.208118225	0.308146612	0.21438744	0.208118225	0.208118225	0.208118225	0.208118225	0.208118225	0.208118225	1.005085618	0.994914382	0.975883007	3.976073056	4.318185536	4.05098609	0.533734922	0.518665711	0.551147271	6.647187032	7.041332076	6.811935566	2.444926651	2.732514278	2.658498564
N-acetylcitrulline	2.141708857	2.409989142	1.984271346	0.524231449	0.526782156	0.53208733	0.338618976	0.448831463	0.116164839	0.116164839	0.116164839	0.116164839	0.116164839	0.90714995	0.116164839	0.124356451	0.116164839	0.165202597	2.73126099	3.157295512	3.296737661	0.786555158	1.554607135	1.558093241	0.875788716	0.990581072	0.920932845	0.828989161	0.867190638	1.009418928
N-acetylisoleucine	1.321696256	1.295391856	1.194701839	1.415431252	1.431880022	1.40389877	2.966660692	2.686047709	2.764360356	0.185213655	0.16988729	0.146741843	0.210289131	0.195088163	0.170538715	0.259631665	0.248529823	0.244383201	1.116566853	1.066364629	1.098182887	0.082229144	0.082229144	0.144224578	1.038156035	1.062397656	1.045020437	0.940059793	0.97414353	1.011056135
N-acetylkynurenine (2)	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	0.868944181	1.188868029	1.010809382	0.900378117	0.868944181	0.868944181	0.868944181
N-acetylleucine	1.025358448	0.999387062	0.997414946	1.052142052	1.057076916	1.017973087	4.213496975	3.768206598	3.843458658	0.192291783	0.199446315	0.193119924	0.199313111	0.214049848	0.197433405	0.386611204	0.387471108	0.398697524	1.000612938	1.015991541	0.998335498	0.168865071	0.164231398	0.163437726	1.207901258	1.244305216	1.186079696	1.095371633	1.147306599	1.143242664
N-acetylmethionine	0.004685745	0.004685745	0.004685745	0.751321285	0.750867485	0.746067711	8.947418271	7.543945432	7.977708265	2.443142981	2.402174061	2.395861529	2.293425336	2.267054583	2.360301631	0.4553152	0.48714219	0.500682353	0.465201509	0.482767171	0.475327366	1.280228352	1.257030961	1.271552187	0.054691361	0.058037182	0.052300116	0.74010412	0.796645861	0.812143481
N-acetylphenylalanine	0.9747042	0.960153869	0.95383635	1.025992962	1.034300398	1.0252958	2.1573088	1.93219927	1.98676705	0.222610179	0.219198265	0.213225092	0.225950043	0.22189244	0.217496386	0.300329346	0.310619448	0.318003631	1.076316216	1.064010077	1.080097454	0.176384719	0.173458361	0.171149116	1.148857541	1.192929528	1.151791486	1.031593508	1.070377731	1.083824312
N-acetyltaurine	0.433149741	0.433149741	0.433149741	0.433149741	0.433149741	0.433149741	3.861363131	4.097114982	3.766351411	1.124766165	1.067887855	1.248934835	0.980336803	1.029892792	0.91153867	0.433149741	0.433149741	0.433149741	0.433149741	0.433149741	0.433149741	1.042085297	0.819594626	0.987667143	0.433149741	0.433149741	0.433149741	0.433149741	0.433149741	0.433149741
N-acetylthreonine	1.374287076	1.909723702	1.27508546	1.080259525	0.992449625	0.990037695	27.46087562	24.28294466	25.80881064	0.83796819	0.892119123	0.877790809	0.825262776	0.853621983	0.858095219	0.549575316	0.493799202	0.510066459	0.997813353	1.054591682	1.002186647	0.667841576	0.649644497	0.693871696	2.298602123	1.704088988	2.294588954	1.752826411	1.947658046	1.390289718
N-acetyltryptophan	2.593730086	3.924655226	2.468037614	2.579665903	2.493745275	2.592192811	4.018584346	2.606681251	3.651071029	0.444634555	0.512594999	0.453115316	0.435182195	0.31084193	0.410549141	0.399285399	0.418942607	0.407583712	3.462270871	3.449820782	3.430820037	0.194882911	0.194882911	0.273351991	1.036559369	0.91288517	1.212239008	2.363462804	2.524709	2.57225975
N-acetyltyrosine	1.317948255	1.303367202	1.302528475	0.928406842	1.005287495	0.994712505	1.588885665	1.447455353	1.474564517	0.282196409	0.2712599	0.276663397	0.266187106	0.277206941	0.269749729	0.5679586	0.579355539	0.616345784	1.235250568	1.298139551	1.268255668	0.235516584	0.221890505	0.211744145	1.926663788	1.84242027	1.889916008	1.417605165	1.490840432	1.466576537
N-acetylvaline	1.149737541	1.034845866	0.993842563	1.146128857	1.202559154	1.179817742	3.799154884	3.317807694	3.333961473	0.389488946	0.370606459	0.372509156	0.430399116	0.288281721	0.373393484	0.289118612	0.296187577	0.281194913	1.149791071	1.194587583	1.124914565	0.316029246	0.276986087	0.269824425	1.081909339	1.013442261	1.064691059	1.035383339	1.027974482	1.079204131
N-butyryl-isoleucine	1.592717077	2.658210703	1.537802312	1.56799726	1.546194354	1.522061385	2.141467628	1	1.974550666	0.183637222	0.34626719	0.3471336	0.361664153	0.20416535	0.358008772	0.293807829	0.609135537	0.659054586	1.720500635	1.739375654	1.681875522	0.184063495	0.202147483	0.307269522	1.979023938	1.076861206	1.977496458	1.6748758	1.740581696	1.761285128
N-butyryl-leucine	1.885107841	1.828293101	1.8167022	1.770674336	1.823001803	1.853361565	1.585150347	1.391396543	1.441064321	0.310929877	0.323022496	0.325358345	0.342837261	0.317520047	0.345435383	0.56686865	0.622369154	0.643925594	1.940511128	1.868330811	1.925895638	0.30817492	0.316065748	0.323417529	1.610305586	1.640522743	1.642619743	1.356074406	1.445473204	1.458016633
N-butyryl-phenylalanine	1.346635779	1.258145848	1.311872903	1.328977189	1.346866233	1.315015135	1.255663794	1.048615013	1.11320778	0.155397366	0.154413521	0.152855754	0.160621614	0.158212483	0.162956541	0.277188975	0.284871356	0.288072536	1.387758605	1.385788047	1.416282693	0.158598119	0.153331429	0.156044027	1.240510355	1.287758374	1.250903108	1.087067071	1.171318674	1.178848192
N-carbamoylvaline	1.162433116	1.079130666	1.069218593	1.166529161	1.241609632	1.169598788	1.195198433	1.076683678	1.141664119	0.260046391	0.222598361	0.227681814	0.250928196	0.223691653	0.210700834	0.275347917	0.264817764	0.277297401	1.168497897	1.220055369	1.272493351	0.302034267	0.283966582	0.277083606	1.0648358	1.025555822	1.08576641	0.94799746	1.012151092	0.984516344
N-delta-acetylornithine	1.197007444	1.081816399	1.076600225	1.26989955	1.255729082	1.186159352	11.54952443	10.4220565	10.9372098	0.352869153	0.379818451	0.382141204	0.341359944	0.369005508	0.370495876	0.20220929	0.217906841	0.223779878	1.148140321	1.243222489	1.041584764	0.258169371	0.259254292	0.280813015	1.164097124	1.193617234	1.237779973	0.915559731	0.951554666	0.958415236
N-formylkynurenine	0.730926131	0.681231411	0.686246701	0.540501417	0.545475773	0.549566337	0.948464201	0.842972873	0.865538885	1.724153955	1.803121276	1.861496698	1.613177532	1.548414151	1.588023868	2.164904974	2.075349819	2.117286701	0.601943599	0.631103634	0.554161127	0.798809764	0.875988103	0.852284324	4.51573011	4.49311014	4.689381373	1.860998053	2.015590564	1.949473585
N-formylmethionine	0.052934239	0.052934239	0.052934239	3.058482766	3.078496084	3.087120804	3.276638886	3.074950063	3.072762568	1.24628834	1.244646396	1.224786333	1.425135208	1.457926094	1.421909758	0.401035606	0.444090705	0.436616172	0.753280662	0.757989641	0.755605932	0.483737687	0.470505643	0.467663202	0.057561301	0.052934239	0.060590795	0.731688483	0.752537737	0.775213667
N-formylphenylalanine	1.299858688	1.276541363	1.303206706	1.339153384	1.33166801	1.30445673	1.073987192	1.015571973	1.021544634	0.192031327	0.173537033	0.159792017	0.160584602	0.196517083	0.169846693	0.271413743	0.270274974	0.2807748	1.757108345	1.747143288	1.764433727	0.19721768	0.178892331	0.181476532	1.4356718	1.468121659	1.4555383	1.124736507	1.153721037	1.184728228
N-isobutyryl-phenylalanine	1.241449261	1.060131141	1.171339629	1.217218565	1.18592214	1.201111119	1.184339167	1.158259073	1.131587701	0.170587873	0.16896556	0.161804791	0.165285461	0.180229827	0.155637664	0.326400428	0.296217226	0.29239067	1.29708973	1.291834059	1.346661229	0.170699273	0.15137213	0.154769445	1.085685785	1.234814721	1.127202587	0.966751736	0.965093588	0.997235251
N-lactoyl histidine	16.80557931	17.63699689	17.53921079	4.613446201	5.141224265	4.963844466	0.559301774	0.531881788	0.623165818	1.935316757	2.380765307	2.295960163	3.011401809	2.626138635	2.891195928	0.243660223	0.243660223	0.243660223	0.603765225	0.535065845	0.566455598	0.60846918	0.441311337	0.710093667	0.692622571	0.540612184	0.679033654	0.492552501	0.462515199	0.395701523
N-lactoyl isoleucine	3.463990691	3.057174511	3.590835377	3.787989559	3.75813078	3.471994783	0.984901327	1.11699992	0.913870024	1.198056821	1.242008001	1.1545696	1.176491463	1.310534884	1	0.044035705	0.034788372	0.041356819	2.918766118	2.822086886	2.830854988	0.738352515	0.591009362	0.687818688	1.173797896	1.25655867	0.885672602	0.799155328	0.034788372	0.978460829
N-lactoyl leucine	3.147334055	3.25562388	3.02121335	3.425494467	3.455479162	3.526207235	0.978210281	0.756827593	0.861179734	3.516938176	3.558672153	3.634552151	4.32585524	4.212498371	4.357038619	0.086249652	0.093246499	0.099794214	2.643630465	2.615451651	2.715125215	0.881064484	0.909552633	0.863678198	0.920487011	0.923881591	1.060352108	0.875912453	0.91230979	0.860309163
N-lactoyl phenylalanine	2.811406012	2.772831568	2.870193812	3.315158511	3.466031394	3.389415608	0.896373117	0.794249656	0.809263633	1.485041579	1.44792401	1.447729946	1.61598153	1.650469425	1.629706508	0.037667622	0.039784389	0.039499121	2.557980822	2.564648446	2.566970195	0.361856552	0.363705126	0.358571789	1.020939454	1.050716331	1.03205327	0.87484006	0.943412946	0.93867533
N-lactoyl tyrosine	1.748593562	1.72833372	1.701947022	2.527647809	2.539367556	2.473669465	0.731349433	0.724391923	0.747963238	2.256776906	2.294735193	2.258865978	2.384699347	2.453724506	2.440445567	0.065363156	0.058839354	0.069978721	1.475656237	1.457328769	1.502493352	0.502300449	0.490764136	0.510111262	0.928188606	0.990814729	0.967055153	0.966287625	0.998992411	0.97228526
N-lactoyl valine	2.812200066	2.802593432	2.806291588	2.675073028	2.808218638	2.708599593	1.076121147	0.942717881	1.027834446	1.324872242	1.332657037	1.357231981	1.418894571	1.417334138	1.45502444	0.056234812	0.077863202	0.082991463	2.375452546	2.393634688	2.402486596	0.63165006	0.608832602	0.625208526	0.992418693	1.007581307	0.975808979	0.876141202	0.91940173	0.948465167
N-octanoylglutamine	0.975163305	0.76963512	0.798458222	0.672801152	0.699155431	0.610349264	1.265153848	1.398580289	1.359255064	0.610349264	0.610349264	0.610349264	0.610349264	0.610349264	0.610349264	0.610349264	0.610349264	0.610349264	0.852068533	0.772499835	0.628769217	0.610349264	0.610349264	0.610349264	1.313018233	1.375783535	1.190698749	1.192441771	0.859711439	1.299799855
N-octanoylglycine	0.683613903	0.281552146	0.281552146	0.281552146	0.281552146	0.281552146	1.3651928	1.274568158	1.273531547	0.281552146	0.281552146	0.281552146	0.281552146	0.281552146	0.281552146	0.40935625	0.281552146	0.281552146	0.606579852	0.558862307	0.281552146	0.281552146	0.281552146	0.281552146	1.132729201	1	1.112293156	1.031676348	0.852863339	1.008140024
N-oleoylserine	1	0.987284717	0.793379858	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	2.466732825	1.965048979	2.01278571	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603	0.481778603
N-propionylmethionine	0.060807821	0.060807821	0.060807821	1.398661417	1.379981015	1.399529156	2.828426136	2.923725803	2.804251083	0.545399177	0.320252468	0.447810954	0.430945796	0.554642865	0.387633775	1.130819667	1.16019278	1.182023748	1.14152648	1.098486812	1.159629565	0.384909366	0.347042196	0.306746328	0.060807821	0.060807821	0.060807821	1.028286346	0.986397346	1.013602654
N-succinyl-phenylalanine	1.457793789	1.622991834	1.284450302	1.202795624	1.22062217	1.221712065	1.950720872	1.572986214	1.792665769	0.1283334	0.134647368	0.128022496	0.137277638	0.12781093	0.125755629	0.224622274	0.242829513	0.260990854	1.403913968	1.430277338	1.208249182	0.095173202	0.088094705	0.122451995	1.307093822	1.264830319	1.421438098	1.493346914	0.990996191	1.361622487
N2-acetyllysine	1.077952276	1	0.990073041	0.959441833	0.930971726	0.875248655	42.93253772	39.2760541	40.33719724	0.152995723	0.18147609	0.253468343	0.152995723	0.295686134	0.152995723	0.152995723	0.541586133	0.327220259	0.955077306	1.090613637	1.045516516	0.152995723	0.152995723	0.152995723	1.967112781	2.067439191	1.862770699	1.397405396	1.851692008	1.727696086
"N2,N5-diacetylornithine"	0.87375643	0.713091862	0.528466394	0.631143757	0.49299953	0.59792109	2.974451775	3.160514954	2.587389749	0.49299953	0.609626537	0.578370214	0.585981961	0.49299953	0.49299953	0.49299953	0.49299953	0.49299953	1.038738405	1.018194383	0.555342614	0.928527664	0.91079352	1.0119833	1.405253559	1.412520483	1.680097177	0.847226457	0.910853365	0.747065445
N6-acetyllysine	1.085769901	1.066758825	1.116010924	1.2517265	1.248869157	1.286253661	2.015076978	1.708362494	1.791859418	0.687212312	0.723372097	0.680754039	0.678858706	0.679889413	0.679382489	0.579703396	0.577194446	0.522326808	0.99771356	0.988778295	1.034871968	0.438114856	0.433797262	0.435102631	1.353965248	1.336175116	1.348066239	1.163306165	1.277029139	1.220961316
N6-succinyladenosine	0.163251558	0.163251558	0.163251558	0.163251558	0.163251558	0.163251558	0.990098162	1.099172866	0.908624817	0.163251558	0.163251558	0.163251558	0.163251558	0.163251558	0.163251558	1.461892822	1.48512481	1.531619682	1.067020038	1.072207537	0.827901229	0.424902229	0.389973882	0.389873958	1.027559285	1.315043089	1.088649627	1.188134427	1.150470333	1.276505647
O-sulfo-tyrosine	0.430554921	0.336747442	0.353410973	1.487994148	1.658898998	1.610391556	1.504882343	1.26706948	1.410756133	1.752444368	0.892230444	0.838021455	1.032696906	0.336747442	0.336747442	0.336747442	0.336747442	0.336747442	0.36588716	0.422424075	0.365035079	0.666635311	0.336747442	0.336747442	1	1.204044692	1.011444191	0.953805872	1.073805945	1.061698719
octadecanedioate (C18)	3.65117615	2.862063947	3.775773866	1.299467413	1.281890208	1.490126893	0.643113658	0.637567199	0.604089235	0.700941011	1	0.756470187	1.142442807	0.934981125	0.922274526	1.503180516	2.390252422	2.14626643	0.792959476	0.884270251	0.851168873	1.008265339	0.932175376	1.001255287	0.750395234	1.06029472	0.794473098	2.566139082	2.784132442	4.223576659
octadecenedioate (C18:1-DC)	1.417944323	1.23817897	1.378376382	0.676768722	0.312417992	0.312417992	0.355889828	0.367885218	0.551267805	3.778911283	4.447765825	2.453303978	7.634006147	7.318502867	7.355077132	0.883669248	0.690717536	0.312417992	1.44454164	0.312417992	0.691834624	5.202464685	6.72106212	5.048096814	0.312417992	0.424945328	0.378237484	2.773461789	3.071836397	3.121836397
oleate/vaccenate (18:1)	29.84490738	20.85933017	21.44618705	2.625273099	2.88743983	2.766910402	1.352684071	0.964344625	0.774860686	0.860994008	1.141254602	0.795853679	1.325740452	0.931922878	1.021709012	0.892654355	0.978290988	0.778713102	5.030277192	6.36319545	4.900946747	5.05930144	5.823715781	4.499868359	0.912247684	0.795138196	0.775355196	0.831101268	0.793608178	0.810596317
oleoyl ethanolamide	0.756474573	0.470472892	0.470472892	0.470472892	0.470472892	0.470472892	0.470472892	0.470472892	0.470472892	0.470472892	1.584761517	0.846017215	1.774370368	1	0.97460465	0.470472892	0.470472892	0.470472892	1.023918358	0.837358985	0.829070004	1.431797347	1.475960681	1.371718149	0.470472892	0.470472892	0.470472892	0.470472892	0.619483562	0.73113652
oxalate (ethanedioate)	0.864510313	0.883159157	0.833113047	0.822170663	0.851190134	0.841591889	1.115214199	1.027842094	1.055194351	0.69987702	0.721811246	0.705158121	0.712836107	0.715609146	0.725892298	1.146638539	1.130934392	1.189781348	0.972157906	0.971034306	0.960780862	0.866278169	0.928569574	0.923572378	2.131306141	2.082625813	2.185143721	1.655036591	1.737661582	1.733261488
p-cresol glucuronide*	0.318997613	0.318997613	0.318997613	0.318997613	0.318997613	0.318997613	0.318997613	1	0.805153475	15.88425781	16.31065904	15.86865761	18.16205049	18.56511514	18.14255133	0.427829818	0.362461923	0.41579889	0.318997613	0.318997613	0.318997613	14.89893493	15.00414511	14.53682906	0.791874179	0.848670532	0.693138811	0.590464929	0.655388862	0.318997613
p-cresol sulfate	0.622581	0.609280576	0.58982136	0.584339918	0.602152936	0.580237939	1.251766058	1.096181339	1.141323324	6.089368968	6.193185813	6.132338025	7.134779484	7.181676603	7.276031343	0.167541358	0.181344264	0.192342678	0.643597111	0.660050227	0.661241341	5.820652917	5.832098355	5.815306345	1.148882164	1.144868389	1.147034065	0.893379872	0.95006114	0.964555023
p-hydroxybenzaldehyde	0.868892275	0.934946819	0.918408865	1.094350068	1.118064372	1.238737276	0.256483149	0.256483149	0.256483149	1.713315643	1.616101735	1.598084612	1.624947408	1.482201102	1.585024855	0.256483149	0.310600367	0.269899182	1.040994384	1	0.955253627	1.950672407	1.258849774	1.401203298	2.921442294	2.96153536	2.978681201	1.880495968	1.393371926	2.066959327
palmitoleate (16:1n7)	0.974689475	0.999827728	1.143005612	0.933681198	0.98069835	0.968203915	0.969660576	1.191048521	0.987313821	1.023700618	1.04547978	0.984353826	1.113650623	0.951017842	0.984036928	0.940877995	0.925028037	0.901155296	1.382563322	1.477102553	1.33273749	2.906696553	3.061936334	2.74439925	0.948936303	1.058910492	0.960640425	0.953697652	0.96211641	1.040868705
pantoate	0.668673513	0.605973548	0.605881671	0.43802275	0.478615134	0.496671489	1.112610385	0.991625166	1.012121661	1.016016048	1.019521583	1.02482598	1.01479505	1.013818128	1.008374834	0.38704183	0.325277025	0.338981158	0.613106193	0.580517271	0.654331813	1.055144285	1.018087135	1.042201459	1.691490275	1.787843939	1.774265711	1.32245252	1.324406674	1.336495389
pantothenate (Vitamin B5)	1.373592484	1.334774451	1.312164386	1.289497928	1.298294139	1.343154243	0.572356914	0.514075854	0.542940767	0.79599037	0.821162553	0.809717929	0.871332201	0.817877387	0.885971465	1.337437364	1.347256932	1.407045996	1.319172987	1.283318393	1.296043491	0.725624557	0.718291146	0.737280112	1.218699796	1.208169998	1.156497175	1.230924013	1.277581065	1.307257131
phenol sulfate	0.518120747	0.538504836	0.564953256	0.18922352	0.460121416	0.18922352	1.1743107	0.962783726	1.037216274	8.983116057	9.173292789	8.747543105	10.59517139	10.70206062	10.56591941	0.18922352	0.18922352	0.18922352	0.490098017	0.18922352	0.18922352	7.881434995	7.75800041	7.949207992	0.95545132	1.074878961	1.062758926	0.824080484	0.82832034	0.895739656
phenylacetate	6.115459022	6.109601273	5.606220604	0.932932878	0.880546807	0.841556413	64.94901999	56.6497179	56.898124	0.320949577	0.389333628	0.418147505	0.384609408	0.307755049	0.439648267	0.145821345	0.145821345	0.145821345	1.63173723	1.500281805	1.547461688	0.578989487	0.497598646	0.491937313	1.742938222	2.14397236	1.720968903	1.775262331	1.946127011	1.578041724
phenylacetylmethionine	0.7081155	0.7081155	0.7081155	1.07049958	0.97659036	0.97104897	7.178805966	5.971001486	6.317578123	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.735960151	0.766449665	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155	0.7081155
phenylacetylphenylalanine	1.048722381	1	0.974157015	1.277578027	1.248920867	1.190933503	6.726423228	5.472316767	5.800569141	0.111756893	0.111756893	0.111756893	0.111756893	0.111756893	0.111756893	0.111756893	0.111756893	0.111756893	1.58599821	1.594809471	1.62477708	0.111756893	0.111756893	0.111756893	0.321142229	0.377410657	0.326748647	0.23817546	0.243329527	0.294149175
phenyllactate (PLA)	28.84513001	28.16178183	27.45654951	42.7242227	43.82350517	43.63741108	5.777796881	4.995159121	5.152518103	3.506000525	3.655852049	3.572876625	4.509783993	4.460314714	4.495878675	0.108561862	0.109559855	0.111629904	0.527604932	0.552415803	0.527220704	0.065695092	0.072687433	0.069698877	0.954194691	0.983791	0.939325307	0.849062681	0.917421158	0.912464938
phosphoenolpyruvate (PEP)	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	1.800706357	1.3090989	1.417465956	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805	0.307143805
pseudouridine	3.638891772	3.791275151	3.799417338	5.039150392	5.098860767	5.317543642	1.560818599	1.353078817	1.298576749	1.032289334	1.202270386	1.171504007	1.134612518	1.070917175	1.162833096	0.721122165	0.751303526	0.775380725	0.724632648	0.713370862	0.754635399	1.000692558	1.030550925	0.987878081	0.758860883	0.727697073	0.711962554	0.718117588	0.721210254	0.723451577
pterin	0.925868832	0.930727473	0.890932401	0.6687017	0.6687017	0.6687017	1.757770011	1.583153996	1.679543339	0.6687017	0.6687017	0.6687017	0.6687017	0.6687017	0.6687017	1.102382515	1.040537859	0.987448933	0.987281043	0.958658303	1.005174072	0.6687017	0.6687017	0.6687017	0.896696633	1.215306501	1	0.900430918	1.029976037	1.201763356
pyridoxate	1.068629307	1.090126483	1.027001332	1.003168375	1.007435584	1.029362737	1.504903924	1.324485915	1.353745719	0.626711118	0.64240185	0.698420199	0.686630977	0.690671904	0.722854256	0.160393617	0.216091871	0.144040545	1.040507426	1.020334931	0.996831625	0.655014111	0.688803887	0.704671388	1.657550114	1.715522476	1.657943609	1.16622916	1.196926133	1.245221812
pyroglutamylvaline	1.022125945	1.010886941	1.028069266	0.906906744	0.955309313	0.929853338	1.926929333	1.733664232	1.796110379	0.447844719	0.463079409	0.455085881	0.450158442	0.437645624	0.441794434	0.09917924	0.099870018	0.102846932	0.97900907	0.951016777	0.989113059	0.465643713	0.466145463	0.467591301	1.764204459	1.789854368	1.780371259	1.504071734	1.582890686	1.659548209
"S-(1,2-dicarboxyethyl)glutathione"	0.484065944	0.484065944	0.484065944	0.484065944	0.484065944	0.484065944	1.14336665	1.046971473	1.039582029	0.955951428	0.955357719	0.970623811	1.104511956	1.042017062	1.04437966	2.361363672	2.32609703	2.357083675	0.484065944	0.700447878	0.625332287	0.991516412	1.052745829	1.008483588	0.967258358	0.967740602	1.031978916	1.153789467	1.273873135	1.236524709
S-adenosylhomocysteine (SAH)	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.054421524	0.064465459	0.054421524	0.054421524	1.976543181	2.067466123	2.060283271	1.060212825	0.717112862	0.734746597	1.045472939	1.105484911	1.053635479	1.529040551	1.610137776	1.638586746
S-methylcysteine	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635	0.999387635
sebacate (C10-DC)	0.839513824	0.642377138	0.642377138	0.642377138	0.642377138	0.642377138	0.642377138	0.642377138	0.642377138	1.107447114	1.075613501	1.215592596	1.248376638	1.347709256	1.082618006	1.126867328	1.203570008	1.09153262	0.642377138	0.642377138	0.642377138	0.738941716	1.073814391	0.853652332	0.642377138	0.642377138	0.642377138	0.941064111	1.200018037	1
soyasaponin I	1.48457775	1.413703524	1.479303905	0.960390385	0.977907397	0.933569175	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	1.650702075	1.701407699	1.68425249	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507	0.502045507
soyasaponin II	1.5741007	1.439203567	1.522274742	0.971603168	0.961582266	0.990820157	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	1.734991515	1.795879167	1.803292597	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103	0.323372103
soyasaponin III	1.8433044	1.711055788	1.664658746	0.995295094	0.930308116	0.935913252	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	2.146511516	2.235886208	2.26760172	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961	0.274484961
sulfate*	2.156289354	2.172479561	2.113050427	2.244831301	2.321464803	2.293228246	0.979385904	0.859420666	0.900680188	0.219130678	0.224643617	0.227051255	0.229973896	0.223282184	0.226654193	0.425555036	0.431711359	0.437155661	2.26785172	2.281496161	2.223172915	0.253743287	0.257881994	0.25632918	0.998208211	0.982708708	1.000038543	1.069666019	1.124085409	1.133738524
taurochenodeoxycholate	0.101683593	0.101683593	0.101683593	0.101683593	0.101683593	0.101683593	1.033812462	0.900439495	0.863770578	2.748245783	2.765133053	2.822912078	2.891392889	3.217029859	3.06043128	0.101683593	0.101683593	0.101683593	0.101683593	0.101683593	0.101683593	2.973374764	3.081451541	2.971171164	0.91893352	1	0.917574721	0.852453278	0.924431728	0.927887361
taurocholate	0.458282713	0.458282713	0.458282713	0.458282713	0.458282713	0.458282713	1	0.934702626	0.771861281	5.979543446	5.924759091	5.915664605	7.030310351	7.13089157	7.034669492	0.458282713	0.458282713	0.458282713	0.458282713	0.458282713	0.458282713	5.602883314	5.747445951	5.61567772	0.641791148	0.78804843	0.842321976	0.610500594	0.458282713	0.846411906
taurohyocholate*	0.669002223	0.669002223	0.669002223	0.669002223	0.669002223	0.669002223	1.030740293	0.903047189	0.930238358	2.563661981	2.57167252	2.57743791	2.489899648	2.487078242	2.524480717	0.669002223	0.669002223	0.669002223	0.669002223	0.669002223	0.669002223	2.485620692	2.441805418	2.538518005	0.958066368	0.986311425	1	0.813114431	0.908976016	0.889728462
taurohyodeoxycholic acid	0.023775079	0.023775079	0.023775079	0.023775079	0.023775079	0.023775079	0.972686388	0.90347843	0.91100721	2.552572648	2.619439435	2.716616793	2.486273152	2.711866073	2.661475528	0.031027929	0.023775079	0.027229048	0.023775079	0.023775079	0.023775079	2.658269957	2.696992769	2.69828952	1.008747623	1.037100058	1.030396043	0.874059489	0.938633816	0.945425874
threonylphenylalanine	0.508921787	0.461105195	0.493356345	0.58747095	0.5977647	0.589020946	0.055104896	0.055104896	0.055104896	0.055104896	0.055104896	0.055104896	0.083828857	0.085338434	0.081192541	0.136475529	0.117480446	0.069861774	1.230652499	1.325352448	1.281722934	1.834147035	1.821436716	1.848413527	1.366506323	1.394464141	1.373338719	1.451369315	1.537136005	1.545098318
thymidine	0.016368883	0.016368883	0.016368883	0.016368883	0.016368883	0.016368883	0.055338586	0.067719089	0.061991226	23.086634	23.8492898	23.44653196	24.39932871	24.09098597	24.94129029	1.30827554	1.291341614	1.392679188	0.273536463	0.29335138	0.287888163	18.80591887	18.77652048	19.04425461	1	1.026806969	1.013474541	0.953001469	0.992168469	1.029459213
thymine	2.09430429	1.945653437	2.223252874	1.698132213	1.830944129	1.838123005	2.037588193	2.047591139	1.926635001	1.457976364	1.275791654	1.438533574	1.315305206	1.167212951	1.58232463	0.151785755	0.175436494	0.177474473	0.278815287	0.27227204	0.304047668	1.239404445	1.091838803	1.042069585	0.612856928	0.643817184	0.40506909	0.46863341	0.432810654	0.429619442
TMP	1.797107263	1.786235259	1.659986128	0.184931994	0.184931994	0.184931994	7.625012414	6.861249979	7.22407215	6.156720929	6.878670367	6.703344336	6.720205601	6.744810911	6.790167103	0.184931994	0.19144206	0.217860804	0.184931994	0.184931994	0.184931994	9.681197602	9.613685291	9.139521844	0.996311354	1	1.08629727	0.885530764	0.983285749	0.936354629
tyramine O-sulfate	1.029326794	0.9628051	0.796850827	1.451790959	1.305598664	1.700732023	1.954669093	1.902551342	1.689760119	0.91168655	0.804743068	0.993196261	1.04664628	0.722393449	0.88943381	0.385262025	0.385262025	0.39403279	1.160936546	0.898759687	1.142328235	0.89563658	0.78181454	0.720568821	0.876820706	1.018803807	0.927799272	1.006803739	1.040009075	1.033236712
tyrosylglycine	1.076781236	1.014181303	1.045266305	0.123033948	0.135546622	0.122290056	0.017358296	0.014045194	0.014045194	1.0865883	1.107000834	1.121032965	2.169563183	2.073068493	2.111464621	0.402335249	0.385407685	0.401624344	0.708283819	0.73964228	0.731057788	1.573439198	1.54485984	1.592655726	0.934158194	0.971479391	0.945244316	0.917811483	1.000113485	0.999886515
urate	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.055714549	0.047952648	0.048826197	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648	0.047952648
uridine	0.275752743	0.277959006	0.272462895	0.007427474	0.007427474	0.007427474	1.099697457	0.962400213	1.037599787	0.045533027	0.052810417	0.054804579	0.071501185	0.067926909	0.075812405	0.091560083	0.0892713	0.019923069	4.320580146	4.250160203	4.315123363	7.511260394	7.543667537	7.782075846	3.236759245	3.224944474	3.288010247	3.246831282	3.428931052	3.467400624
uridine 2'-monophosphate (2'-UMP)*	0.016879503	0.016879503	0.016879503	0.432146398	0.460149338	0.410827995	1.155316759	1.172928855	1.066704939	1.946890416	1.932118103	1.898626574	2.432543286	2.558439013	2.435746954	0.199177385	0.177880118	0.165630186	1.08717826	1.007751763	1.029141074	0.741346509	0.65927136	0.667250934	1.037217439	1.18458893	1.028144144	0.939072721	0.971282462	1
uridine 3'-monophosphate (3'-UMP)	0.809940984	0.776979629	0.798408225	0.284472789	0.284472789	0.284472789	5.180918159	5.09499404	4.894974493	1.429709663	1.361181996	1.373271888	1.443752964	1.535099558	1.457635817	0.284472789	0.302089925	0.327641861	1.124061457	1.153498067	1.086675583	1.506845376	1.39375796	1.350725558	0.847155265	0.913324417	0.874837998	0.779763066	0.816817444	0.819572645
"uridine-2',3'-cyclic monophosphate"	0.884914645	0.879214644	0.901695604	0.023451669	0.023451669	0.023451669	8.518709232	7.292782069	7.679026569	0.077798323	0.077302135	0.074682538	0.078300312	0.078012782	0.081399851	0.997478677	1	1.021713798	2.423000141	2.46773529	2.457101717	0.023451669	0.023451669	0.023451669	1.832873232	1.852459733	1.829995019	1.774881492	1.876985874	1.854595231
val-val-ala	0.444578118	0.420334051	0.426936389	0.890947314	0.905693927	0.887737374	0.107515724	0.084649051	0.095830761	3.208946297	3.329836713	3.30428923	3.08737896	3.069597401	3.050295301	0.144629074	0.1462153	0.148383403	1.051514288	1.076919287	1.098308213	2.126456059	2.02623817	2.070698786	0.979994938	1.003777385	1	0.856654438	0.920272513	0.912343372
valerate (5:0)	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	1.891849491	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.214308484	0.70570045	3.244159958	3.002415542	3.823295195	0.214308484	0.443810723	1.135043637	0.392752696	0.402475779	0.64372003
valylglycine	0.375986721	0.370096631	0.338493754	0.686017792	0.699053139	0.705793582	0.051923003	0.046178376	0.059723321	0.209802611	0.221136581	0.206602	3.11835172	2.796744098	3.15482319	0.327106362	0.351977324	0.358383145	0.833726556	0.830890944	0.856551458	4.29967998	4.386602194	4.431278892	1.669477325	1.686818579	1.669618188	1.573512226	1.715600936	1.676867703
xanthosine	0.113800443	0.113800443	0.113800443	0.113800443	0.113800443	0.113800443	1.944842448	1.697885947	1.622303533	0.113800443	0.113800443	0.113800443	0.113800443	0.113800443	0.113800443	0.113800443	0.113800443	0.113800443	1.532937216	1.526270471	1.60109964	0.648532995	0.516309579	0.533389548	0.976397297	0.96026972	0.961831621	1.057729176	1.068138559	1.023602703
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
Metabolite_name	L_cris_S	L_cris_S.1	L_cris_S.2	L_cris_B	L_cris_B.1	L_cris_B.2	L_iners_S	L_iners_S.1	L_iners_S.2	G_vag_S	G_vag_S.1	G_vag_S.2	G_vag_B1	G_vag_B1.1	G_vag_B1.2	G_vag_B2	G_vag_B2.1	G_vag_B2.2	BL_MRS	BL_MRS.1	BL_MRS.2	BL_NYC	BL_NYC.1	BL_NYC.2	BL_BHI	BL_BHI.1	BL_BHI.2	Bl_sBHI	Bl_sBHI.1	Bl_sBHI.2
Metabolite_name	Comp ID	KEGG	HMDB	PUBCHEM
(2 or 3)-decenoate (10:1n7 or n8)	63436			
(3'-5')-adenylyladenosine*	62396			94231
(3'-5')-adenylylcytidine	52753			10875494
(3'-5')-adenylylguanosine*	62760			135508729
(3'-5')-adenylyluridine	52740			145459093
(3'-5')-cytidylyladenosine	52744			91519
(3'-5')-cytidylylcytidine*	62397			94237
(3'-5')-cytidylyluridine*	62399			145459097
(3'-5')-guanylyladenosine*	62761			
(3'-5')-guanylylcytidine	52746			145459099
(3'-5')-guanylyluridine	52743			145459101
(3'-5')-uridylyladenosine	52739			92951
(3'-5')-uridylylcytidine*	62398			145459103
(3'-5')-uridylylguanosine	52742			107394
(3'-5')-uridylyluridine	52741			145459105
1-(1-enyl-palmitoyl)-GPE (P-16:0)*	39270		HMDB0011152	
1-(1-enyl-stearoyl)-GPE (P-18:0)*	39271		HMDB0240598	
1-arachidonoyl-GPE (20:4n6)*	35186		HMDB0011517	42607465
1-linoleoyl-GPE (18:2)*	32635		HMDB0011507	52925130
1-methyl-beta-carboline-3-carboxylic acid	43449			5406157
1-oleoyl-GPE (18:1)	35628		HMDB0011506	9547071
1-oleoyl-GPI (18:1)	36602		HMDB0061693	86289645
1-oleoylglycerol (18:1)	21184		HMDB0011567	5283468
1-palmitoyl-GPE (16:0)	35631		HMDB0011503	9547069
1-stearoyl-GPI (18:0)	19324		HMDB0240261	71581135;42607495
1-stearoyl-GPS (18:0)*	45966		HMDB0061698	74819135
12-ketolithocholate	63118		HMDB0000328	3080612
13-HODE + 9-HODE	37752	C14767   C14762	HMDB0004667   HMDB0004670	5312830;1424;5282947;5282944;5282945
2-hydroxy-3-methylvalerate	36746		HMDB0000317	164623
2-methylcitrate/homocitrate	52282	C01251	HMDB0003518   HMDB0000379	515;439459
2-palmitoyl-galactosylglycerol (16:0)*	62373			
2-palmitoyl-GPC (16:0)*	35253		HMDB0061702	15061532
2,2'-methylenebis(6-tert-butyl-p-cresol)	62885			8398
2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)*	62805		HMDB0240388	
2,8-quinolinediol sulfate	48691		HMDB0240658	
2'-AMP	36815	C00946	HMDB0011617	94136
2'-deoxyadenosine 5'-monophosphate	46333	C00360	HMDB0000905	12599
2'-deoxyguanosine	1411	C00330	HMDB0000085	135398592
2'-deoxyinosine	15076	C05512	HMDB0000071	135398593
2'-deoxyuridine	52602	C00526	HMDB0000012	13712
2'-O-methyluridine	57655		HMDB0240328	102212
3-(4-hydroxyphenyl)lactate (HPLA)	32197	C03672	HMDB0000755	9378
3-hydroxydecanoate	22053		HMDB0002203	26612
3-hydroxyhexanoate	53230		HMDB0061652   HMDB0010718	151492
3-hydroxyhippurate	39600		HMDB0006116	450268
3-hydroxyoctanoate	22001	C20793	HMDB0001954	26613
3-indoleglyoxylic acid	63583			73863
3-indoxyl sulfate	27672		HMDB0000682	10258
3-methyl-2-oxovalerate	15676	C00671   C06008   C03465	HMDB0000491	440877;439286
3-phenylpropionate (hydrocinnamate)	15749	C05629	HMDB0000764	107
3-phosphoglycerate	1414	C00597	HMDB0000807	724
3'-AMP	35142	C01267	HMDB0003540	41211
4-allylcatechol sulfate	63597			
4-ethylcatechol sulfate	63072			
4-ethylphenyl sulfate	36099	C13637	HMDB0062551	20822574
4-hydroxyphenylacetate	541	C00642	HMDB0000020	127
4-hydroxyphenylpyruvate	1669	C01179	HMDB0000707	979
4-methyl-2-oxopentanoate	22116	C00233	HMDB0000695	70
4-methylcatechol sulfate	46146		HMDB0240459	54104170
4-quinolinecarboxylic acid	63767	C06414		10243
5-methyluridine (ribothymidine)	35136		HMDB0000884	445408
5-oxoproline	1494	C01879   C02237	HMDB0000267	439685;7405
5,6-dihydrouridine	61833		HMDB0000497	94312
6-keto prostaglandin F1alpha	20476	C05961	HMDB0002886	5280888
6-oxolithocholate	46336			164960
6-oxopiperidine-2-carboxylate	43231		HMDB0061705	3014237
6-phosphogluconate	15442	C00345	HMDB0001316	91493
7-HOCA	36776	C17337	HMDB0012458	3081085
7-ketodeoxycholate	31904		HMDB0000391	188292
aconitate [cis or trans]	46173	C02341   C004174	HMDB0000958   HMDB000072	643757;444212
adenosine-2',3'-cyclic monophosphate	37467	C02353	HMDB0011616	2024
ala-ile-ala	64506			18218408
ala-leu-ala	64505			23080784
alpha-hydroxyisocaproate	22132	C03264	HMDB0000665   HMDB0000624   HMDB00746	92779;83697;439960
arachidate (20:0)	1118	C06425	HMDB0002212	10467
arachidonate (20:4n6)	1110	C00219	HMDB0001043	444899
benzoate	15778	C00180	HMDB0001870	243
beta-citrylglutamate	54923	C20775		189741
bilirubin degradation product, C16H18N2O5 (1)**	64403			
butyrate/isobutyrate (4:0)	40605	C00246	HMDB0000039	264
butyrylglutamine/isobutyrylglutamine	54934			
butyrylglycine (C4)	31850		HMDB0000808	88412
C-glycosyltryptophan	48782		HMDB0240296	10981970
caproate (6:0)	32489	C01585	HMDB0000535	8892
catechol sulfate	35320		HMDB0059724	3083879
chenodeoxycholate	1563	C02528	HMDB0000518	10133
cholate	22842	C00695	HMDB0000619	221493
cinnamoylglycine	38637		HMDB0011621	709625
citrate	1564	C00158	HMDB0000094	311
cortisol	1712	C00735	HMDB0000063	5754
cyclo(his-pro)	52353		HMDB0002053	65137;449094
cyclo(his-pro) (D,L)*	62841			
cyclo(pro-arg) (D,L)*	62843			
cytidine 2',3'-cyclic monophosphate	37465	C02354	HMDB0011691	23421172
daidzein	32453	C10208	HMDB0003312	5281708
daidzin	32435	C10216	HMDB0033991	107971
deoxycholate	1114	C04483	HMDB0000626	222528;440355
dihomolinoleate (20:2n6)	17805	C16525	HMDB0005060	6439848
dihomolinolenate (20:3n3 or 3n6)	35718	C03242	HMDB0002925	5280581
dihydroferulate	40481		HMDB0062121	14340
eicosenoate (20:1n9 or 1n11)	33587	C16526	HMDB0002231   HMDB0062436	5282769;5282768;94159
enterolactone sulfate	64041		HMDB0240506   HMDB0240505	
ethyl beta-glucopyranoside	64131		HMDB0029968	121667
gamma-glutamylphenylalanine	33422		HMDB0000594	111299
gamma-glutamyltryptophan	33947		HMDB0029160	3989307
gamma-glutamyltyrosine	2734		HMDB0011741	94340
glucuronide of C10H18O2 (8)*	61888			
glutamine conjugate of C6H10O2 (2)*	63660			
glycerol	15122	C00116	HMDB0000131	753
glycochenodeoxycholate	32346	C05466	HMDB0000637	12544
glycocholate	18476	C01921	HMDB0000138	10140
glycohyocholate	42574		HMDB0000138	71361462
guanosine	1573	C00387	HMDB0000133	6802
guanosine 2'-monophosphate (2'-GMP)*	52442		HMDB0240586	135460966
guanosine 3'-monophosphate (3'-GMP)	39786			135398727
guanosine-2',3'-cyclic monophosphate	37139	C06194	HMDB0011629	92823
HEPES	21248			23831
heptanoate (7:0)	1644	C17714	HMDB0000666	8094
hexadecatrienoate (16:3n3)	57651			91820460
hexadecenedioate (C16:1-DC)*	61862			
hexanoylglutamine	54907			
hippurate	15753	C01586	HMDB0000714	464
histidine	59	C00135	HMDB0000177	6274
indoleacetate	27513	C00954	HMDB0000197	802
indolelactate	18349	C02043	HMDB0000671	92904
indolepropionate	32405		HMDB0002302	3744
inosine	1123	C00294	HMDB0000195	6021
Isobar: hexose diphosphates	46896	C05378   C00354   C01231	HMDB0003514   HMDB0001058	10404962;3934;90658350;124383956;4453;445557;718;82400
isobutyrylglycine (C4)	35437		HMDB0000730	10855600
isoleucylglycine	40008		HMDB0028907	342532
isoursodeoxycholate	57577	C17662	HMDB0000686	127601
isovalerate (C5)	44656	C08262	HMDB0000718	10430
isovalerylglycine	35107		HMDB00678	546304
isovalerylphenylalanine	52829			
kynurenate	1417	C01717	HMDB0000715	3845
m-tyramine sulfate	48417			
malate	1303	C00497   C00149   C00711	HMDB0000744   HMDB0031518   HMDB0000156	525
methyl-4-hydroxybenzoate sulfate	48429		HMDB0041646	10657183
methylthioadenosine sulfoxide	62801		HMDB0033662	13342874
N-acetylcitrulline	48434	C15532   C02851	HMDB0000856	656979
N-acetylisoleucine	33967		HMDB0061684	306109
N-acetylkynurenine (2)	48757		HMDB0240342	73817779
N-acetylleucine	1587	C02710	HMDB0011756	70912
N-acetylmethionine	1589	C02712	HMDB0011745	448580
N-acetylphenylalanine	33950	C03519	HMDB0000512	74839
N-acetyltaurine	48187		HMDB0240253	159864
N-acetylthreonine	33939		HMDB0062557	152204
N-acetyltryptophan	33959	C03137	HMDB0013713	439917;700653
N-acetyltyrosine	32390		HMDB0000866	68310
N-acetylvaline	1591		HMDB0011757	66789
N-butyryl-isoleucine	63416			
N-butyryl-leucine	63415			
N-butyryl-phenylalanine	63406			
N-carbamoylvaline	62852			448879
N-delta-acetylornithine	43249	C00437	HMDB0003357	9920500
N-formylkynurenine	64334	C02700   C02406   C15605	HMDB01200	910
N-formylmethionine	2829	C03145	HMDB0001015	439750
N-formylphenylalanine	48433		HMDB0240317	7064571;759256
N-isobutyryl-phenylalanine	63412			11118012
N-lactoyl histidine	64878			
N-lactoyl isoleucine	64879			
N-lactoyl leucine	64880			
N-lactoyl phenylalanine	64881			
N-lactoyl tyrosine	64882			
N-lactoyl valine	64883			
N-octanoylglutamine	54919			54528406
N-octanoylglycine	43502		HMDB0000832	84290
N-oleoylserine	57664			44190514
N-propionylmethionine	43506		HMDB0094704	21117855
N-succinyl-phenylalanine	63855			3131586
N2-acetyllysine	36751	C12989	HMDB0000446	92907
N2,N5-diacetylornithine	43591		HMDB0240345	65977
N6-acetyllysine	36752	C02727	HMDB0000206	92832
N6-succinyladenosine	48130		HMDB0000912	165243
O-sulfo-tyrosine	45413		HMDB0155722	514186
octadecanedioate (C18)	36754		HMDB0000782	70095
octadecenedioate (C18:1-DC)	61861			9543674
oleate/vaccenate (18:1)	52285	C01712   C08367   C00712   C21944	HMDB0000207   HMDB0000573   HMDB0003231   HMDB0240219	637517;445639;5281127;5282761
oleoyl ethanolamide	38102		HMDB0002088	5283454
oxalate (ethanedioate)	20694	C00209	HMDB0002329	971
p-cresol glucuronide*	48841		HMDB0011686	154035
p-cresol sulfate	36103		HMDB0011635	4615423
p-hydroxybenzaldehyde	17665	C00633	HMDB0011718	126
palmitoleate (16:1n7)	33447	C08362	HMDB0003229	445638
pantoate	63061	C00522	HMDB0240389	5289105
pantothenate (Vitamin B5)	1508	C00864	HMDB0000210	6613
phenol sulfate	32553	C02180	HMDB0060015	74426
phenylacetate	57745	C07086	HMDB0000209	999
phenylacetylmethionine	54736			
phenylacetylphenylalanine	40699		HMDB0002372	47579
phenyllactate (PLA)	22130	C05607	HMDB0000779   HMDB0000563	3848
phosphoenolpyruvate (PEP)	597	C00074	HMDB0000263	1005
pseudouridine	33442	C02067	HMDB0000767	15047
pterin	43023	C00715	HMDB0000802	135398660
pyridoxate	31555	C00847	HMDB0000017	6723
pyroglutamylvaline	32394			152416
S-(1,2-dicarboxyethyl)glutathione	63009			9802383
S-adenosylhomocysteine (SAH)	42382	C00021	HMDB0000939	439155
S-methylcysteine	39592		HMDB0002108	88180;7058174;24417
sebacate (C10-DC)	32398	C08277	HMDB0000792	5192
soyasaponin I	43590	C08983	HMDB0034649	122097
soyasaponin II	43589	C12081	HMDB0034650	443614
soyasaponin III	54925	C19865	HMDB0034651	21607811
sulfate*	46960	C00059	HMDB01448	5152822
taurochenodeoxycholate	18494	C05465	HMDB0000951	387316
taurocholate	18497	C05122	HMDB0000036	46783527;6675
taurohyocholate*	42603	C15516	HMDB0011637	11954195
taurohyodeoxycholic acid	43588		HMDB0000874	12443252
threonylphenylalanine	31530		HMDB0029068	7010580
thymidine	2183	C00214	HMDB0000273	5789
thymine	604	C00178	HMDB0000262	1135
TMP	12023	C00364	HMDB0001227	9700
tyramine O-sulfate	48408		HMDB0006409	153005
tyrosylglycine	41375		HMDB0029105	7021854
urate	1604	C00366	HMDB0000289	1175
uridine	606	C00299	HMDB0000296	6029
uridine 2'-monophosphate (2'-UMP)*	52444			101609
uridine 3'-monophosphate (3'-UMP)	39764	C01368	HMDB0060282	101543
uridine-2',3'-cyclic monophosphate	37137	C02355	HMDB0011640	439715
val-val-ala	64508			18232571
valerate (5:0)	33443	C00803	HMDB0000892	7991
valylglycine	40475		HMDB0029127	136487
xanthosine	15136	C01762	HMDB0000299	64959
METABOLITES_END
#END