#METABOLOMICS WORKBENCH zuo_MUSC_20230803_094635 DATATRACK_ID:4200 STUDY_ID:ST002809 ANALYSIS_ID:AN004569 PROJECT_ID:PR001756
VERSION             	1
CREATED_ON             	August 7, 2023, 1:13 pm
#PROJECT
PR:PROJECT_TITLE                 	Role of cilia in mitochondrial function
PR:PROJECT_SUMMARY               	Autosomal dominant polycystic kidney disease (ADPKD), the most common
PR:PROJECT_SUMMARY               	potentially lethal genetic disease in humans and the fourth leading cause of
PR:PROJECT_SUMMARY               	kidney disease, exhibits features of both a ciliary and metabolic disorder. Our
PR:PROJECT_SUMMARY               	previous research revealed that cells overexpressing Exoc5 with elongated cilia
PR:PROJECT_SUMMARY               	demonstrate enhanced recovery from oxidative stress. To investigate the
PR:PROJECT_SUMMARY               	connection between primary cilia and metabolism, we conducted an unbiased
PR:PROJECT_SUMMARY               	metabolomics screen. Global metabolic profiling was performed on canine MDCK
PR:PROJECT_SUMMARY               	cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5
PR:PROJECT_SUMMARY               	knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout
PR:PROJECT_SUMMARY               	(KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation
PR:PROJECT_SUMMARY               	(CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss.
PR:PROJECT_SUMMARY               	Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental
PR:PROJECT_SUMMARY               	group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and
PR:PROJECT_SUMMARY               	control MDCK cells, as well as six independent replicates of murine Ift88 KO and
PR:PROJECT_SUMMARY               	rescue cells. Cell pellets were obtained from the cultures, and we analyzed the
PR:PROJECT_SUMMARY               	global metabolic profiles for all 36 cell pellets. The most significant findings
PR:PROJECT_SUMMARY               	from the metabolomics screen indicated defects in tryptophan metabolism. This
PR:PROJECT_SUMMARY               	discovery suggests a potential link between primary cilia function and
PR:PROJECT_SUMMARY               	tryptophan-related metabolic pathways. Further exploration of these findings may
PR:PROJECT_SUMMARY               	shed light on the underlying mechanisms and implications for ADPKD pathogenesis
PR:PROJECT_SUMMARY               	and metabolic disturbances.
PR:INSTITUTE                     	Medical University of South Carolina
PR:DEPARTMENT                    	Medicine
PR:LAST_NAME                     	Lipschutz
PR:FIRST_NAME                    	Josh
PR:ADDRESS                       	96 Jonathan Lucas St, Charleston, SC 29425
PR:EMAIL                         	lipschut@musc.edu
PR:PHONE                         	843-792-7659
#STUDY
ST:STUDY_TITLE                   	Role of cilia in mitochondrial function
ST:STUDY_TYPE                    	cultured cells
ST:STUDY_SUMMARY                 	Autosomal dominant polycystic kidney disease (ADPKD), the most common
ST:STUDY_SUMMARY                 	potentially lethal genetic disease in humans and the fourth leading cause of
ST:STUDY_SUMMARY                 	kidney disease, exhibits features of both a ciliary and metabolic disorder. Our
ST:STUDY_SUMMARY                 	previous research revealed that cells overexpressing Exoc5 with elongated cilia
ST:STUDY_SUMMARY                 	demonstrate enhanced recovery from oxidative stress. To investigate the
ST:STUDY_SUMMARY                 	connection between primary cilia and metabolism, we conducted an unbiased
ST:STUDY_SUMMARY                 	metabolomics screen. Global metabolic profiling was performed on canine MDCK
ST:STUDY_SUMMARY                 	cells (Control, Exoc5 ciliary targeting sequence mutation (CTS-mut), Exoc5
ST:STUDY_SUMMARY                 	knockdown (KD), Exoc5 overexpression (OE)) and murine cells (Ift88 knockout
ST:STUDY_SUMMARY                 	(KO), Ift88 rescue). Knockdown (KD) or ciliary targeting sequence mutation
ST:STUDY_SUMMARY                 	(CTS-mut) in Exoc5, a central exocyst component, resulted in cilia loss.
ST:STUDY_SUMMARY                 	Similarly, Ift88 knockout (KO) resulted in cilia loss. For each experimental
ST:STUDY_SUMMARY                 	group, we cultivated six independent replicates of Exoc5 OE, KD, CTS-mut, and
ST:STUDY_SUMMARY                 	control MDCK cells, as well as six independent replicates of murine Ift88 KO and
ST:STUDY_SUMMARY                 	rescue cells. Cell pellets were obtained from the cultures, and we analyzed the
ST:STUDY_SUMMARY                 	global metabolic profiles for all 36 cell pellets. The most significant findings
ST:STUDY_SUMMARY                 	from the metabolomics screen indicated defects in tryptophan metabolism. This
ST:STUDY_SUMMARY                 	discovery suggests a potential link between primary cilia function and
ST:STUDY_SUMMARY                 	tryptophan-related metabolic pathways. Further exploration of these findings may
ST:STUDY_SUMMARY                 	shed light on the underlying mechanisms and implications for ADPKD pathogenesis
ST:STUDY_SUMMARY                 	and metabolic disturbances.
ST:INSTITUTE                     	Medical University of South Carolina
ST:DEPARTMENT                    	Medicine
ST:LAST_NAME                     	Lipschutz
ST:FIRST_NAME                    	Josh
ST:ADDRESS                       	96 Jonathan Lucas St, Charleston, SC 29425
ST:EMAIL                         	lipschut@musc.edu
ST:PHONE                         	8437927659
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mouse/canine
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00277	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00278	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00279	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00280	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00281	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00282	Genotype:EXOC5_KO	Description=Exoc5 ciliary targeting sequence point mutant MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00283	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00284	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00285	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00286	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00287	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00288	Genotype:EXOC5_KD	Description=Exoc5 knockdown MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00289	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00290	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00291	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00292	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00293	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00294	Genotype:EXOC5_OE	Description=Exoc5 overexpressing MDCK cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00295	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00296	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00297	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00298	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00299	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00300	Genotype:WT	Description=MDCK wild-type control cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00301	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00302	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00303	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00304	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00305	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00306	Genotype:IFT88_KO	Description=Intraflagellar transport protein 88 (Ift88) null mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00307	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00308	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00309	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00310	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00311	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
SUBJECT_SAMPLE_FACTORS           	-	MUSC-00312	Genotype:IFT88_KO_WT	Description=Ift88 rescue mouse cells
#COLLECTION
CO:COLLECTION_SUMMARY            	Six independent replicates of Exoc5 OE, KD, CTS-mut, and control MDCK cells were
CO:COLLECTION_SUMMARY            	grown in cell culture in 15 cm dishes. The cells were then washed in PBS,
CO:COLLECTION_SUMMARY            	scraped, and centrifuged to a pellet and snap frozen in liquid nitrogen.
CO:COLLECTION_SUMMARY            	Similarly six independent replicates of murine Ift88 KO and rescue cells were
CO:COLLECTION_SUMMARY            	grown in cell culture, washed with PBS, scraped, centrifuged to a pellet and
CO:COLLECTION_SUMMARY            	snap frozen in liquid nitrogen.
CO:SAMPLE_TYPE                   	Cultured kidney cells
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were thawed on ice prior to extraction. Samples were prepared using the
SP:SAMPLEPREP_SUMMARY            	automated MicroLab STAR® system from Hamilton Company. Several recovery
SP:SAMPLEPREP_SUMMARY            	standards were added prior to the first step in the extraction process for QC
SP:SAMPLEPREP_SUMMARY            	purposes. In order to dissociate small molecules bound to or trapped in
SP:SAMPLEPREP_SUMMARY            	proteins, lysate was precipitated with methanol under vigorous shaking for 2 min
SP:SAMPLEPREP_SUMMARY            	(Glen Mills GenoGrinder 2000) followed by centrifugation. The resulting extract
SP:SAMPLEPREP_SUMMARY            	was divided into multiple fractions: two for analysis by two separate reverse
SP:SAMPLEPREP_SUMMARY            	phase (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization
SP:SAMPLEPREP_SUMMARY            	(ESI), one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for
SP:SAMPLEPREP_SUMMARY            	analysis by HILIC/UPLC-MS/MS with negative ion mode ESI, and remaining fractions
SP:SAMPLEPREP_SUMMARY            	reserved for backup. Samples were dried under warm nitrogen to remove the
SP:SAMPLEPREP_SUMMARY            	organic solvent. The sample extracts were stored sealed at -80oC if not analyzed
SP:SAMPLEPREP_SUMMARY            	immediately.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters Acquity BEH Amide (150 x 2.1mm, 1.7um)
CH:SOLVENT_A                     	10 mM ammonium formate in 15% water/ 5% methanol/ 80% acetonitrile (effective pH
CH:SOLVENT_A                     	10.16 with NH4OH)
CH:SOLVENT_B                     	10 mM ammonium formate in 50% water/ 50% acetonitrile (effective pH 10.60 with
CH:SOLVENT_B                     	NH4OH)
CH:FLOW_GRADIENT                 	Linear gradient from 5% B to 50% B in 3.5 minutes, then linear gradient from 50%
CH:FLOW_GRADIENT                 	B to 95% B in 2 minutes minutes.
CH:FLOW_RATE                     	0.50 mL/min
CH:COLUMN_TEMPERATURE            	65
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Proprietary analytical software for integration and peak picking (Metabolon). Normalized raw
MS:MS_COMMENTS                   	area counts for each sample are normalized by Bradford protein concentration.
MS:MS_COMMENTS                   	E.ach metabolite is then rescaled to set the median equal to 1. Lastly, missing
MS:MS_COMMENTS                   	values are imputed with the minimum.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized/scaled raw area counts
MS_METABOLITE_DATA_START
Samples	MUSC-00277	MUSC-00278	MUSC-00279	MUSC-00280	MUSC-00281	MUSC-00282	MUSC-00283	MUSC-00284	MUSC-00285	MUSC-00286	MUSC-00287	MUSC-00288	MUSC-00289	MUSC-00290	MUSC-00291	MUSC-00292	MUSC-00293	MUSC-00294	MUSC-00295	MUSC-00296	MUSC-00297	MUSC-00298	MUSC-00299	MUSC-00300	MUSC-00301	MUSC-00302	MUSC-00303	MUSC-00304	MUSC-00305	MUSC-00306	MUSC-00307	MUSC-00308	MUSC-00309	MUSC-00310	MUSC-00311	MUSC-00312
Factors	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KO	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_KD	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:EXOC5_OE	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:WT	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT	Genotype:IFT88_KO_WT
1,2-dioleoyl-GPG (18:1/18:1)																									0.5964	0.4724	0.5492	0.5031	0.4494	0.6117	1.4924	1.5026	1.5756	1.3883	1.7092	1.7671
1,2-dioleoyl-GPI (18:1/18:1)																									0.9031	0.7514	0.8236	0.73	0.8116	0.9977	1.0087	1.0038	1.0023	1.0232	1.2841	1.4921
1-oleoyl-GPC (18:1)	0.9182	0.8464	0.6544	0.6099	0.584	0.8764	0.8552	0.9434	0.8103	0.8595	1	0.8824	1.5841	1.7934	1.2937	1.553	1.7524	1.6998	1.1017	1.5977	1.6289	1.7865	0.584	1.2548	1.2191	0.8928	1.0557	0.9853	0.8642	1.299	1.0147	0.4025	0.9242	0.748	1.2198	1.2354
1-oleoyl-GPE (18:1)	1	0.9933	0.7882	0.8162	0.7595	0.9562	0.8699	0.9181	0.8371	0.8335	1.0003	0.8833	1.0287	1.1481	0.8562	1	1.1546	1.0913	1.1451	1.5116	1.4848	1.6209	1.0645	1.2225	2.2092	1.314	0.5769	1.0758	0.7207	1.2944	0.3008	0.9242	1.8423	0.8534	2.1765	0.8652
1-oleoyl-GPI (18:1)	0.657	0.4279	0.4726	0.3759	0.4543	0.6042	1.0029	0.8486	1.8242	0.9455	1.2885	0.7977	1.8044	1.5134	1.7689	1.7344	1.6039	1.5665	0.8996	0.9971	1.3632	1.544	1.0087	0.9247	2.2713	0.9455	0.4609	0.788	0.4813	0.9109	0.322	1.7436	2.1335	1.0545	2.5097	1.1412
1-palmitoleoyl-GPC* (16:1)*	0.8282	0.801	0.6171	0.5335	0.5503	0.8486	0.9375	1.0191	0.8691	0.9657	1.0969	0.9809	1.1616	1.2912	0.9093	1.1116	1.2964	1.2363	1.0475	1.4415	1.4393	1.5205	0.9759	1.2533	1.0453	0.7494	0.8344	0.7885	0.6881	1.045	1.3626	0.9895	1.0105	0.9843	1.6517	1.5704
1-palmitoyl-2-oleoyl-GPG (16:0/18:1)																									1.1277	0.9051	1.0652	0.9689	0.8141	0.7721	1.134	0.993	0.9918	1.007	1.295	2.146
1-stearoyl-2-oleoyl-GPG (18:0/18:1)																									1.1363	0.9685	1.0055	0.994	0.8192	1.0846	1.0589	0.6967	1.0628	0.9945	1.18	0.9741
2,3-dihydroxy-2-methylbutyrate	5.2765	3.8649	4.7489	5.2379	4.0317	6.4523	0.9159	0.4352	0.4352	0.4352	0.4352	0.4352	2.107	0.4352	0.8623	0.9795	0.4352	1.147	0.9342	0.4352	0.6491	0.8422	1	0.9468												
2-hydroxybutyrate/2-hydroxyisobutyrate	1.0018	0.9925	0.9813	0.9376	1.2641	1.5489	0.6806	0.4451	0.4451	0.4451	0.4451	0.4451	1.8132	1.7776	1.327	1.2564	1.415	1.7787	0.9411	0.8739	0.9325	0.4451	0.6761	1												
2-hydroxynervonate*	1.0263	1.1789	0.8009	0.9435	0.8654	0.8447	0.5691	0.5326	0.5623	0.5884	0.6759	0.5846	1.7755	1.4449	1.1663	1.6061	1.547	2.2894	1.2287	1.1124	1.4266	0.9737	0.8991	1.2111												
2-O-methylascorbic acid	2.9668	3.7572	3.3185	3.7862	2.8395	4.7451	0.8972	1.0167	0.6607	0.6222	0.6971	0.6496	1.1102	1.1385	0.7296	0.8455	1.0148	1.1944	0.9852	1.1303	0.7763	0.827	0.7313	0.9806	1.0981	0.9711	0.9898	1.0043	1.0997	0.9594	1.0002	1.0513	0.9998	0.9633	0.9808	1.0628
2R,3R-dihydroxybutyrate	2.016	2.9661	2.2465	2.9715	2.2049	3.6252	1	0.3244	0.2141	0.2141	0.5736	0.4303	1.4663	1.6478	0.785	0.9988	1.6368	0.8319	0.9677	1.705	0.9029	0.5416	0.395	1.2662	0.8228	1.269	0.944	1.1944	0.8559	1.8338	0.8092	1.0224	0.9776	1.1148	0.831	1.0434
2S,3R-dihydroxybutyrate	1.2581	1.1398	0.8029	0.9604	0.9506	1.1054	0.7599	0.7599	0.7599	0.7599	1.6887	0.7599	0.7599	1.4199	0.7681	0.7599	0.7599	0.7599	0.7599	0.9657	0.7599	1.0203	0.9797	1.4193												
3-hydroxy-3-methylglutarate	4.252	5.6878	4.0724	5.469	4.035	6.5063	0.9252	0.8468	0.5709	0.494	0.4464	0.5077	1.5543	1.7892	0.9572	0.9665	1.1119	1.3125	1.4263	0.9584	0.7132	0.6965	0.7698	1.0335	0.9779	1.001	0.9824	0.9299	0.999	0.941	1.0509	0.9942	1.0472	1.0237	1.2981	1.4391
3-hydroxybutyrate (BHBA)	4.22	3.1549	2.6218	1.9374	1.9651	3.5072	0.5816	1.1076	0.6744	0.793	0.9743	0.7285	1.2781	1.5564	0.8967	0.8679	1.7941	1.0443	1.0257	0.7006	0.6491	0.6696	0.7293	0.6316												
3-hydroxyisobutyrate	3.3192	3.0052	2.2362	2.3259	2.887	3.9053	1.1467	1.5974	0.8496	0.7327	0.952	0.5508	1.5738	1.3473	0.9034	1.0407	0.9214	1.0417	0.6577	0.8189	0.6021	0.7625	0.6171	0.9593	1	1.5334	0.9162	1.0781	0.6552	0.6552	0.6552	0.6552	0.6552	0.6552	0.6552	0.6552
3-methyl-2-oxobutyrate																									0.9326	1.0692	1.5375	1.0603	1.1274	0.9397	0.4095	0.5173	0.4095	0.4095	0.4095	0.4095
3-methylglutaconate	2.473	2.7091	2.4337	2.9898	2.1312	3.9248	0.9882	0.4764	0.4764	0.4764	0.4764	0.4764	1.7208	1.4658	0.735	0.7705	0.9069	0.9621	1.37	0.4764	0.5812	0.8229	0.5894	1	1.3602	1.067	1.0401	0.9748	1.1637	1.1857	0.7297	0.7327	0.7297	0.781	0.7477	1
3-sulfo-L-alanine	0.6042	1.607	2.0289	1.266	0.9417	1.3649	1.3997	1.1414	0.4577	0.4125	0.7385	0.7488	1.2662	0.9562	0.8485	0.9436	1.894	1.6364	1.391	1.0849	0.7298	0.7726	0.838	1.0438	1.4	0.9788	1.3569	0.5987	1.1001	0.9898	0.7026	1.1496	0.6812	1.0102	0.7367	1.33
allantoin	2.9848	3.2656	3.2316	3.3456	2.7278	4.3127	0.8429	0.9708	0.6168	0.6176	0.66	0.6254	1.1136	1.1852	0.7396	0.7001	0.9004	1.1461	1.0292	1.1623	0.8896	0.9081	0.7212	1.1452	1.0901	0.9504	0.962	0.9617	1.0666	0.9392	0.9645	1.0073	1.013	0.9927	1.0186	1.0783
alpha-hydroxyisovalerate																									0.47	0.47	0.7692	0.47	0.47	1.3584	0.47	0.47	0.47	1.2308	0.47	0.47
alpha-ketoglutaramate*	1.7544	1.8149	1.5799	1.4909	1.4175	2.0338	1.8332	1.6433	1.0465	0.7839	0.9824	0.9973	0.8949	0.8974	0.5163	0.5722	0.6165	0.9443	1.0027	1.0749	0.8192	0.882	0.6605	1.2524	0.8021	0.9683	0.8523	0.8957	0.8402	0.8324	1.3484	1.0317	1.5894	1.1967	1.1808	1.5386
alpha-ketoglutarate	0.8569	1.7559	0.7477	1.544	1.0353	2.0029	1.5656	1.1262	0.6754	0.6265	0.4445	0.7713	1.159	1.5543	0.9479	0.8429	1.6074	1.5391	1.2678	0.9953	0.6839	0.5098	0.4201	1.0047	1.2204	1.1219	1.1189	1.2631	1.1714	1.1952	0.8811	0.7675	0.8394	0.8002	0.4958	0.6118
arabitol/xylitol	1.8469	1.9596	1.8127	1.9344	1.3956	2.4586	1.854	1.6274	0.935	1.2431	1.1048	1.0399	0.8133	0.8405	0.5122	0.4413	0.5623	0.7609	1.0591	0.9334	0.678	0.8055	0.62	0.9601	0.9298	1.042	0.8837	0.8201	1.0013	0.9764	1.1585	1.0649	1.0085	0.9397	0.9987	1.0094
arabonate/xylonate	2.2848	4.6463	3.7279	3.6073	3.3523	5.6513	1.7494	1.2189	0.7033	0.7816	0.7231	0.6591	0.6474	0.964	0.5764	0.451	0.6038	0.7769	1.3568	1.5577	1.036	0.909	0.7712	1.1748	1.2872	1.2984	0.4178	0.6032	0.6345	1.0568	1.1573	0.4178	0.4178	0.4178	0.9432	0.4178
CDP-choline	2.6637	2.8162	2.4309	3.138	2.5693	3.0935	1.1718	1.0022	0.9179	1.3177	0.8541	0.7717	1.4956	1.7491	0.8779	0.9978	0.8924	0.771	1.0076	0.7316	0.7911	0.7342	0.9329	0.8297	1.6458	1.3999	1.1923	0.9717	1.0996	1.6777	0.8297	0.7773	0.6885	0.5996	0.7835	1.0283
CDP-ethanolamine	1.8208	2.0358	1.8987	2.1721	1.9123	2.422	1.2265	1.0935	1.0518	1.3499	0.9482	0.7934	1.4407	1.5461	0.9376	0.9258	0.8165	0.5848	0.5307	0.3683	0.4405	0.4059	0.5439	0.3939	1.2706	1.494	1.7112	1.3304	1.466	1.7179	0.7294	0.5837	0.4637	0.4481	0.6269	0.707
cholesterol sulfate	1.4007	1.1475	1.1957	1.0352	0.995	1.368	0.7704	0.815	0.7201	0.7267	0.8578	0.7452	1.9018	1.67	1.4933	1.602	1.6018	1.9132	0.9439	0.9638	1.005	0.8928	0.8169	0.9943	1.1113	1.0598	1.0094	1.0106	0.9906	1.1548	0.863	0.782	0.843	0.8197	0.8805	1.0209
creatine phosphate	1.3176	1.2432	1.0927	1.2462	1.0955	1.5594	0.3577	0.2796	0.29	0.3784	0.1789	0.2114	1.883	1.8225	1.2553	1.2933	1.2342	1.2864	0.831	0.9073	0.7461	0.8029	0.6831	0.722	2.0435	2.1604	2.1517	1.706	1.9509	2.0712	0.1379	0.1237	0.1793	0.1934	0.2814	0.294
cysteine s-sulfate	2.493	3.986	1.0821	2.9087	1	2.4933	1.2383	1.0007	0.4834	0.2782	0.2493	0.4293	0.3406	0.8405	0.3659	0.473	2.1917	1.1412	1.4393	0.8616	0.3789	0.2764	0.2493	1.0284	2.2878	1.728	1.4377	0.5503	1	0.8234	0.5503	1.0356	0.7615	0.5965	0.5503	0.5503
cytidine 5'-monophospho-N-acetylneuraminic acid	1.4992	1.0811	0.922	1.3075	0.9398	1.1366	1.0864	0.8434	0.8431	1.0602	0.7931	0.6697	2.7798	3.1348	1.8076	2.1464	1.9168	1.8129	0.4074	0.5593	0.4381	0.2966	0.3864	0.486	1.2881	1.1176	1.2503	0.9949	1.0051	1.3513	0.8495	0.9262	0.7081	0.6232	0.8176	1.0295
dihydroorotate																									1.1297	0.6795	0.4275	0.4275	0.8495	1.2191	0.9747	1.0063	0.9235	1	1.6086	2.5775
erythritol	2.1257	1.7724	2.1649	2.0365	1.9251	3.0061	0.8411	0.833	1.0171	0.858	1.007	0.5933	1.0685	1.0944	0.7283	0.7943	0.8009	0.906	0.9758	1.1455	0.974	1.3165	0.8972	0.993	1.0328	0.8694	0.8974	0.9769	0.9547	0.8554	1.0077	0.9923	1.0369	1.1091	1.2072	1.2553
erythronate*	2.8453	3.7662	3.3457	4.127	2.6221	4.5394	1.5413	1.2004	0.5589	0.7705	0.6572	0.6383	1.1484	1.2989	0.6483	0.6863	0.8298	1.1357	1.0249	0.9558	0.6338	0.6871	0.48	0.9751	1.19	1.2208	1.0859	1.0434	1.1435	1.0813	0.9077	0.8801	0.8354	0.7841	0.9083	0.9566
ethylmalonate	3.3535	2.5963	2.9583	3.2314	2.832	4.0644	1.5545	1.4973	0.5039	1.1046	0.8592	0.7189	0.956	1	0.7103	0.5039	0.7571	0.8241	1.8141	0.9738	0.8409	0.8997	0.7015	1.4651	0.9727	1.0593	1.1404	0.953	0.8154	0.8288	1.2622	0.7972	0.8797	1.1467	1.0273	1.1652
fructose	0.4447	0.7054	0.2865	0.2484	0.1755	0.3869	0.9721	1.3271	0.9294	0.4969	1.3342	1.3641	0.8743	1.0518	0.889	0.9861	1.734	2.0782	1.263	2.7343	1.9127	1.7876	1.0139	2.093	0.7927	0.6259	0.8173	0.8913	0.8467	0.6906	1.1087	1.3987	1.3994	1.3593	1.3805	1.4128
fumarate	1.0551	1.1082	1.0299	0.9121	0.9778	1.8767	1.5705	1.1762	0.9604	0.8508	0.8388	0.8287	1.4308	1.5007	0.9833	0.9578	1.0559	1.0804	1.1337	0.9744	0.8532	0.956	0.8427	1.0167	1.0637	0.8319	0.8673	0.9345	0.7839	0.7953	1.1568	1.0294	1.026	0.9762	1.0238	1.0648
galactitol (dulcitol)	1.5126	2.9005	2.1377	2.7411	1.7934	2.852	0.9554	1.2861	0.6358	0.5128	0.6326	0.734	1.2987	1.59	0.8943	0.8658	1.0374	1.4243	1.0452	0.9213	0.7476	0.6467	0.3879	0.9626												
galactonate	0.4782	2.0457	0.6647	1.4205	1.2865	1.82	1.6774	1.7021	0.3929	0.4107	1.0089	1.4243	0.7246	1.0612	0.6329	0.9301	0.8124	1.1282	1.5492	0.9911	0.7933	0.3799	0.3115	1.4784	1.0935	1.4595	1.1273	1.0876	1.2451	1.1419	0.9124	0.6903	0.7719	0.6891	0.6767	0.6557
galactosylglycerol	2.5003	3.463	2.6017	3.3598	2.4221	3.6897	1.0506	0.9132	0.4958	0.5108	0.272	0.4405	0.272	0.272	0.272	0.272	0.272	0.272	1.4188	1.0185	0.8291	0.6857	0.8552	0.9815												
gluconate	0.366	0.366	0.4435	0.366	0.366	0.366	1.7789	2.3519	0.366	0.366	1.0643	1.7425	1.1366	0.6418	0.366	0.6022	0.366	0.366	0.7135	0.9357	1.071	0.366	0.3796	1.305												
glucose	0.2805	0.4045	0.2279	0.2978	0.2319	0.4	1.0058	1.1971	1.0011	0.7756	1.821	1.6377	1.1385	0.9989	0.9876	1.1142	1.4111	1.8077	0.8711	1.5616	1.5516	0.8775	0.5535	1.1233	0.5509	0.2247	0.3259	0.3471	0.2754	0.3772	1.4491	2.8411	1.6978	2.3479	3.6154	3.1552
glucuronate	0.5008	0.173	0.4247	0.1015	0.2323	0.0986	1.1167	1.2285	0.8902	0.9746	0.9848	1.0047	1.2611	1.1664	0.9401	0.9953	1.1091	1.3158	1.3094	1.1169	1.1924	1.1197	0.9885	1.1794	0.7968	0.7429	0.7588	0.5756	0.5731	0.6161	1.2032	1.2862	1.4227	1.4319	1.4847	1.9789
glutarate (C5-DC)																									0.8012	1.1108	1.0452	0.9904	0.8782	0.8622	1.0699	0.9155	1.3351	1.0096	0.8643	1.0843
glycerate	0.1054	0.1866	0.0858	0.0985	0.0748	0.1445	2.5948	2.9446	1.048	1.208	1.0248	1.336	1.3591	1.468	0.9098	0.9752	1.3327	1.3359	0.9569	1.0669	0.974	0.6529	0.4691	1.589	1.6376	0.7633	1.0342	0.9197	0.8527	1.2111	0.9899	0.9796	1.0101	0.793	1.9066	1.4828
glycerophosphoglycerol	2.3324	2.9491	2.164	2.5792	1.7504	3.2836	1.3493	1.3818	0.7943	0.8233	0.8467	0.9597	1.0403	1.1035	0.6598	0.6869	0.8274	0.9584	1.0685	0.7633	0.6742	0.5828	0.6107	1.1316	1.2224	1.1347	1.0835	1.0902	1.1163	1.1934	0.784	0.7225	0.7777	0.7407	0.8492	0.9165
glycerophosphoinositol*	1.4661	1.4953	0.9976	1.6678	1.3022	1.9283	0.588	0.5252	0.6734	0.6733	0.4246	0.4082	1.2506	1.947	0.9063	1.3818	1.5676	1.0024	0.708	1.022	1.0065	0.6801	0.5412	0.5517	1.17	1.0862	1.0297	1.1449	1.0426	1.2651	0.8144	0.7909	0.8281	0.7814	0.9021	0.9703
gulonate*	1.8695	3.0467	1.996	3.3086	1.585	2.9777	0.9954	1.0274	0.3928	0.4379	0.4087	0.5912	1.2838	1.3604	0.7348	0.7349	1.0046	1.3055	1.9981	0.7156	0.5844	0.525	0.7267	0.9564	1.1163	1.3161	1.079	1.0177	1.2299	1.0896	0.9823	0.8121	0.8317	0.8874	0.7763	0.7859
inositol 1-phosphate (I1P)	0.5696	0.4911	0.4546	0.4119	0.3898	0.4492	1.2168	0.9979	0.7362	0.7787	1.0649	1.0587	1.8827	1.5332	1.5461	1.4107	1.3452	1.6274	1.0021	0.7744	0.8728	1.0636	1.0551	0.9798	0.592	0.8319	1.0808	1.1167	0.9006	1.6837	1.3005	0.9192	1.102	0.8614	0.8155	1.0854
lactate	2.6553	2.2451	2.7299	2.3402	2.4336	3.5067	0.9589	0.9958	0.7404	0.8895	0.7483	0.5697	1.0117	1.1875	0.6918	0.7855	0.7264	1.0042	1.0044	0.983	0.7953	0.9652	1.1221	1.2892	1.1474	0.9984	1.0247	1.02	1.0685	1.0921	1.0016	0.8592	0.725	0.6679	0.6378	0.7612
lyxonate	2.7819	4.3924	3.8427	4.492	3.0517	5.2706	0.9619	0.9372	0.3797	0.3797	0.3797	0.3797	0.3797	0.9661	0.3797	0.3797	0.6792	0.7515	1.0339	1.1799	0.4483	0.6045	0.4858	1.0875	1.0023	0.9691	0.9149	0.9977	1.1297	0.9119	0.9547	1.0317	0.9462	1.0874	1.0505	1.0531
maleate																									0.9966	0.4844	0.9038	0.6941	0.6481	0.4844	1.0481	1.0034	1.3402	1.3557	0.4844	1.0084
maltose																									1.2804	1.2715	1.2806	1.0656	0.9306	0.7943	1.0013	0.9987	1.1749	0.671	0.724	0.7474
mannitol/sorbitol	1.2409	2.0595	1.3746	1.8886	1.2455	2.1764	1.4303	1.2109	0.632	0.6526	0.7019	0.7391	1.1387	1.3679	0.7694	0.7876	1.154	1.3341	0.8278	0.8613	0.5645	0.5091	0.4241	0.8284	1.4899	1.444	1.5403	1.2389	1.3027	1.2092	0.7711	0.7908	0.6749	0.5779	0.5878	0.7473
mannonate*	1.9247	3.915	2.6521	4.1694	2.0026	4.6012	1.4327	0.9393	0.4652	0.3955	0.3888	0.5465	1.0428	1.4932	0.6645	0.5846	0.8469	1.1443	1.3878	0.9572	0.57	0.62	0.4826	1.1001	1.0097	1.3334	0.9982	1.0647	1.0997	1.0018	1.0576	0.7898	0.9299	0.8397	0.9663	0.8841
mannose	0.0746	0.2682	0.0746	0.0746	0.0746	0.0746	1.3924	1.3492	0.7265	0.607	0.9934	1.1884	1.2273	0.9709	1.0331	1.0724	1.0183	1.1663	0.6936	1.4072	1.0066	0.5624	0.4507	0.8078	0.9838	0.5243	0.5017	0.4797	0.5682	0.5746	1.0162	1.4211	1.167	1.1724	2.0274	1.6896
methylmalonate (MMA)	0.3249	1.1829	0.2941	0.71	0.1067	0.1673	1.3313	1.1346	1.2099	0.8329	1.1598	0.7694	3.0858	2.1267	1.9704	1.6176	1.7376	2.107	1.1064	0.6957	0.5403	0.8847	0.8936	0.8355	0.8563	0.574	0.759	0.7511	0.6558	0.9742	1.1907	1.0258	1.4993	1.3541	1.8314	1.8276
methylsuccinate	1.8223	2.4019	1.9714	2.0578	1.9102	2.4303	0.7547	0.6611	0.5287	0.5287	0.5287	0.5287	0.9731	1.1616	0.9087	1.0087	0.5287	1.2999	0.9595	0.8149	0.5287	1	0.562	0.7987	1.3246	1.3628	1.1327	1.2369	1.2563	1.0138	0.7817	0.9252	0.8325	0.9212	0.8515	0.9862
mevalonate	0.7476	0.6428	0.387	0.3168	0.3263	0.562	1.012	0.9534	0.5559	0.6602	0.7289	0.5847	1.7857	1.674	1.0274	1.2059	1.4785	1.8348	1.6217	1.5576	1.2171	1.3131	0.988	1.387												
myo-inositol	3.7824	3.7166	3.8148	3.928	3.2229	4.6148	1.3374	1.1414	0.9242	1.1401	0.9932	0.8402	1.4483	1.3136	0.8307	0.7939	0.7938	0.9856	1.0068	0.8921	0.7249	0.9596	0.8655	0.9097	1.0513	1.1226	0.9692	0.8337	0.9798	1.0207	0.9898	1.0102	0.9779	0.9851	1.1849	1.2618
N-acetyl-glucosamine 1-phosphate																									0.7753	0.6337	0.8083	0.7072	0.5211	0.7676	1.4891	1.3688	1.1917	1.2464	1.4072	2.3267
N-acetylglucosamine 6-phosphate																									0.7088	0.586	0.6537	0.7355	0.5421	0.7031	1.6632	1.4813	1.476	1.2645	1.2719	1.5557
N-acetylneuraminate	1.085	1.5016	1.0307	1.4821	0.7893	1.1749	0.9621	1.0447	0.6735	0.6181	0.633	0.8201	1.1489	1.2597	0.9106	0.9985	1.3213	1.4146	1.1782	0.8677	0.8272	0.6649	0.5503	1.0015	1.1286	1.0372	1.0411	0.9177	0.9953	1.168	1.0047	0.9782	0.9605	0.8594	0.9709	1.1106
N-acetylserine	1.3863	1.5736	1.1271	1.3965	1.0689	1.8816	1.1325	1.1221	0.6103	0.6028	0.5761	0.639	1.1358	1.4541	0.7991	0.7992	1.0638	1.0926	0.7889	0.7494	0.5993	0.529	0.5203	0.9362	0.975	0.9514	0.8845	0.9522	0.9201	1.0423	1.2931	1.1632	1.0811	1.025	0.8331	1.1488
N-acetyltaurine	1.1134	1.5309	1.0747	0.9433	0.7714	1.3608	1.4393	1.3086	0.4469	0.7824	0.2049	0.5835	1.5865	2.4268	1.0567	0.8555	1.269	1.8111	0.8479	0.7601	0.2049	0.3732	0.2049	0.6793	0.9697	0.8171	0.9279	0.8379	0.7764	0.7349	1.1048	1.0303	1.1095	1.1461	1.3048	1.3679
orotate	1.296	0.7568	0.3961	0.3961	0.3961	0.5069	3.7363	5.1125	0.3961	0.6501	0.3961	0.3961	0.3961	0.3961	0.3961	0.3961	0.3961	0.3961	5.3434	2.513	1	2.4412	0.8143	0.6121	3.2194	0.6773	0.869	0.6718	1.2018	1.99	1.0034	0.9966	0.9665	0.8693	3.0828	2.8835
orotidine	2.737	4.0505	2.7596	3.5949	2.3762	4.1938	1.6988	1.3655	0.5199	0.789	0.6357	0.9633	0.7673	1.1073	0.4936	0.5082	0.8591	0.9766	1.2859	1.0234	0.6506	0.6114	0.4342	1.0673	1.437	1.4871	1.3791	1.1857	1.3341	1.352	0.8143	0.7458	0.7235	0.7028	0.7735	0.8078
pyruvate	5.6549	6.5983	5.7473	6.8443	4.6392	9.0958	1.2558	1.0779	0.6113	0.6188	0.4071	0.603	1.0168	1.1496	0.6238	0.5549	0.6402	0.8074	1.7308	0.9832	0.8181	0.7703	0.6438	1.1632	1.6389	0.9559	1.5143	2.2439	1.5484	2.1215	1.0441	0.7491	0.8782	0.7721	0.5071	0.766
ribitol	1.2415	1.7954	1.4164	1.8025	1.1449	2.3173	1.2047	1	0.4063	0.6341	0.4063	0.5811	1.0567	1.1537	0.4892	0.4242	0.8592	1.1826	0.894	0.7839	0.652	0.7497	0.4332	1.0494	0.842	0.9378	0.8242	0.7815	0.8595	0.837	1.3067	1.2759	1.1673	1.0622	1.0648	1.2255
ribonate	3.1777	3.6052	3.5429	3.8059	2.5618	4.8657	1.5268	1.3632	0.8018	0.8429	0.8141	0.8638	1.1887	1.0785	0.564	0.5251	0.694	0.945	1.4336	0.9488	0.5857	0.9223	0.7011	1.0512	1.4098	1.5563	1.2294	1.1777	1.3284	1.2883	0.7894	0.6954	0.7158	0.7013	0.8223	0.7885
ribose	0.9837	0.8032	0.8714	0.604	0.6458	0.97	1.3593	1.8653	1.3375	1.3426	1.0163	1.1495	1.1883	1.0256	1.1261	1.2754	0.9711	1.1319	0.7942	0.885	0.9561	0.8388	0.7269	1.0872	1.0442	0.3367	0.5125	0.3734	0.3367	0.6212	1.201	1.0933	1	0.4838	1.6727	1.3046
sedoheptulose	0.6143	1.0765	0.7627	1.0675	0.7243	1.048	1.5064	1.4245	0.5393	0.8939	0.7991	1.0013	1.3283	1.3729	0.8593	0.9837	1.4138	1.3794	0.9987	1.0139	0.7866	0.6091	0.6108	1.131	1.7965	0.9619	1.2877	0.6587	0.8578	1.2281	0.9384	0.8653	0.9925	1.0075	1.751	1.8715
suberate (C8-DC)	9.612	1.2496	1.0104	0.8574	0.611	0.8883	0.611	0.987	4.3733	0.611	0.611	0.611	0.611	0.611	0.611	0.611	0.611	0.611	1	0.611	0.611	0.611	0.611	0.611												
succinate	1.7498	0.0504	1.8826	0.0483	1.3668	0.4995	1.162	0.841	0.4622	0.5107	0.5215	0.5586	1.2711	2.1174	1.285	0.9759	1.1334	1.3582	1.4956	1.022	0.6106	0.8046	0.978	1.1194	1.6387	1.3683	1.3357	1.1599	1.3525	1.3673	0.3778	0.3385	0.466	0.5291	0.8401	0.6339
threonate	1.1033	2.7716	2.696	3.0755	2.3582	2.0925	1.2333	0.9829	0.2343	0.3979	0.3631	0.2644	0.81	1.0171	0.3046	0.6442	0.5556	1.0431	1.3422	1.028	0.5742	0.3869	0.3551	1.0298	1.2029	1.2711	0.8109	0.9921	1.1212	1.1256	0.9499	1.0079	0.469	0.4048	1.0356	0.6849
UDP-galactose	0.5597	0.8436	1.3294	1.6883	1.5686	2.4809	1.0391	0.9112	0.96	1.2505	1.0346	0.9698	2.6118	2.5294	1.2665	1.0302	0.7275	1.0503	0.4908	0.823	0.6537	0.4228	0.4384	0.636	1.1324	0.8976	1.2596	0.9	0.8679	1.2217	1.2729	1.0974	0.9026	0.6919	0.8353	1.1007
UDP-glucose	0.7034	1.2117	1.8763	2.7932	2.734	4.0084	1.4184	0.6528	0.9982	1.0018	0.9573	0.804	3.2674	3.6355	1.834	1.1876	0.8817	1.2863	0.4782	0.7731	0.5877	0.43	0.4465	0.609	1.4444	1.4979	1.8577	0.9677	1.2298	1.5506	0.994	0.7555	0.5754	0.5732	0.918	1.006
UDP-N-acetylglucosamine/galactosamine	1.5261	1.2042	0.9069	1.8097	1.2073	1.4251	0.765	0.6892	0.6931	1.1687	0.6828	0.5884	2.1352	2.628	1.2937	1.6439	1.1039	1.0931	0.2935	0.2947	0.2885	0.2093	0.2429	0.2486	1.9053	1.5103	1.9043	1.1171	1.3965	1.8095	0.6954	0.7184	0.5885	0.5428	0.8625	0.8829
uridine 3'-monophosphate (3'-UMP)																									2.1853	0.1925	0.8965	0.0858	0.4117	1.1035	0.0858	0.0858	0.0858	0.0858	3.4808	1.5535
valylglycine	0.4772	1.0507	0.4623	0.4054	0.2137	0.6348	1.0437	1.471	0.6728	0.9563	1.8959	1.6498	1.2801	1.1512	0.5763	0.6319	1.0619	1.5259	1.1484	1.6756	0.9277	0.655	0.4287	1.1716	1.4749	0.9888	1.3913	0.5418	0.8813	1.7321	0.6022	0.8106	0.9006	1.0112	3.46	3.3706
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	SUPER PATHWAY	SUB PATHWAY	COMP ID	PLATFORM	CHEMICAL ID	RI	MASS	PUBCHEM	CAS	KEGG	HMDB
1,2-dioleoyl-GPG (18:1/18:1)	Lipid	Phosphatidylglycerol (PG)	19142	LC/MS Polar	1541	715	773.5338	11846228	67254-28-8		HMDB0010634
1,2-dioleoyl-GPI (18:1/18:1)	Lipid	Phosphatidylinositol (PI)	52619	LC/MS Polar	100008908	913	861.5499	5771759			HMDB0009837
1-oleoyl-GPC (18:1)	Lipid	Lysophospholipid	48258	LC/MS Polar	100001272	900	566.3463	16081932	19420-56-5	C03916	HMDB0002815
1-oleoyl-GPE (18:1)	Lipid	Lysophospholipid	35628	LC/MS Polar	100001569	925	478.2939	9547071	89576-29-4		HMDB0011506
1-oleoyl-GPI (18:1)	Lipid	Lysophospholipid	36602	LC/MS Polar	100001777	1354	597.3045	86289645			HMDB0061693
1-palmitoleoyl-GPC* (16:1)*	Lipid	Lysophospholipid	47117	LC/MS Polar	100001511	928	538.315	24779461			HMDB0010383
1-palmitoyl-2-oleoyl-GPG (16:0/18:1)	Lipid	Phosphatidylglycerol (PG)	52448	LC/MS Polar	100000641	745	747.5185	70789105
1-stearoyl-2-oleoyl-GPG (18:0/18:1)	Lipid	Phosphatidylglycerol (PG)	52623	LC/MS Polar	100001866	717	775.5495	24779551	322647-48-3		HMDB0010604
2,3-dihydroxy-2-methylbutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	57547	LC/MS Polar	100010869	1318	133.0506	301941	14868-24-7		HMDB0029576
2-hydroxybutyrate/2-hydroxyisobutyrate	Amino Acid	Glutathione Metabolism	52281	LC/MS Polar	100008928	1258	103.0401	4277439;440864		C21297,C05984	HMDB0000729,HMDB00008
2-hydroxynervonate*	Lipid	Fatty Acid, Monohydroxy	61698	LC/MS Polar	100015638	714	381.3374	5312783
2-O-methylascorbic acid	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	63990	LC/MS Polar	100003258	1512	189.0405	54726398	17860-87-6		HMDB0240294
2R,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	63109	LC/MS Polar	100002367	1543	119.035	13120901	759-06-8		HMDB0000498
2S,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	62950	LC/MS Polar	100002284	1660	119.035	10964471	5057-93-2		HMDB0002453
3-hydroxy-3-methylglutarate	Lipid	Mevalonate Metabolism	531	LC/MS Polar	112	2850	161.0456	1662;5459993	503-49-1	C03761	HMDB0000355
3-hydroxybutyrate (BHBA)	Lipid	Ketone Bodies	542	LC/MS Polar	254	1480	103.0401	441;94318;92135	625-72-9	C03197,C01089	HMDB0000011,HMDB0000357,HMDB0000442
3-hydroxyisobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	1549	LC/MS Polar	111	1619	103.0401	11966314	2068-83-9	C01188,C06001	HMDB0000023,HMDB0000336
3-methyl-2-oxobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	44526	LC/MS Polar	100000936	911	115.0401	49	3715-29-5	C00141	HMDB0000019
3-methylglutaconate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	57747	LC/MS Polar	100002458	2700	99.0452	1551553	5746-90-7		HMDB0000522
3-sulfo-L-alanine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	47089	LC/MS Polar	382	2890	167.9972	72886	498-40-8	C00506	HMDB0002757
allantoin	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	1107	LC/MS Polar	1002	1672	157.0367	204;439714;439713	97-59-6	C02350,C02348,C01551	HMDB0000462
alpha-hydroxyisovalerate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	46537	LC/MS Polar	100001300	1052	117.0557	99823	600-37-3		HMDB0000407
alpha-ketoglutaramate*	Amino Acid	Glutamate Metabolism	62101	LC/MS Polar	100002397	1916	144.0302	48	18465-19-5	C00940	HMDB0001552
alpha-ketoglutarate	Energy	TCA Cycle	528	LC/MS Polar	93	2700	145.0143	51	305-72-6;328-50-7;22202-68-2	C00026	HMDB0000208
arabitol/xylitol	Carbohydrate	Pentose Metabolism	48885	LC/MS Polar	100006430	1932.4	151.0612	6912;94154		C00542,C01904,C00379	HMDB0002917,HMDB0001851,HMDB0000568
arabonate/xylonate	Carbohydrate	Pentose Metabolism	48255	LC/MS Polar	100006115	2700	165.0405	122045;6602431		C00502,C05411	HMDB0000539
CDP-choline	Lipid	Phospholipid Metabolism	34418	LC/MS Polar	1220	4200	533.1055	13804	33818-15-4	C00307	HMDB0001413
CDP-ethanolamine	Lipid	Phospholipid Metabolism	34410	LC/MS Polar	100001407	4210	445.0531	123727	72842-05-8	C00570	HMDB0001564
cholesterol sulfate	Lipid	Sterol	35324	LC/MS Polar	100001606	681	465.3043	65076	2864-50-8	C18043	HMDB00653
creatine phosphate	Amino Acid	Creatine Metabolism	33951	LC/MS Polar	100000112	3831	210.0285	587;9548602	922-32-7	C02305	HMDB0001511
cysteine s-sulfate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	22176	LC/MS Polar	100000808	2273	199.9693	115015	1637-71-4	C05824	HMDB0000731
cytidine 5'-monophospho-N-acetylneuraminic acid	Carbohydrate	Nucleotide Sugar	36831	LC/MS Polar	1223	3900	613.14	448209	3063-71-6	C00128	HMDB0001176
dihydroorotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	601	LC/MS Polar	923	1910	157.0255	648	155-54-4	C00337	HMDB03349
erythritol	Xenobiotics	Food Component/Plant	20699	LC/MS Polar	100000846	1491	167.0561	222285	149-32-6	C00503	HMDB0002994
erythronate*	Carbohydrate	Aminosugar Metabolism	42420	LC/MS Polar	100001320	2186	135.0299	2781043	88759-55-1		HMDB0000613
ethylmalonate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15765	LC/MS Polar	2054	2785	131.035	11756	601-75-2		HMDB0000622
fructose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	577	LC/MS Polar	878	2065	179.0561	2723872	57-48-7	C00095	HMDB0000660
fumarate	Energy	TCA Cycle	1643	LC/MS Polar	330	3084	115.0037	444972	100-17-8	C00122	HMDB0000134
galactitol (dulcitol)	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1117	LC/MS Polar	1003	2360	181.0718	11850	608-66-2	C01697	HMDB0000107
galactonate	Carbohydrate	Fructose, Mannose and Galactose Metabolism	27719	LC/MS Polar	100001026	3085	195.051	12310779;128869	299-28-5	C15930,C00880	HMDB0000565
galactosylglycerol	Lipid	Galactosyl Glycerolipids	57345	LC/MS Polar	100003064	2518	299.0984	16048618	16232-91-0	C05401	HMDB0006790
gluconate	Xenobiotics	Food Component/Plant	587	LC/MS Polar	338	2922	195.051	3085666;10690	527-07-1	C00257	HMDB0000625
glucose	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	48152	LC/MS Polar	572	2342	225.0616	5793	50-99-7	C00031	HMDB0000122
glucuronate	Carbohydrate	Aminosugar Metabolism	15443	LC/MS Polar	100000257	3233.3	193.0354	441478;94715;23677976;65041;444791	207300-70-7	C16245	HMDB0000127
glutarate (C5-DC)	Lipid	Fatty Acid, Dicarboxylate	396	LC/MS Polar	339	2900	131.035	743;4418048	110-94-1	C00489	HMDB0000661
glycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1572	LC/MS Polar	1052	2070.4	105.0193	752;439194	600-19-1	C00258	HMDB0006372,HMDB0000139
glycerophosphoglycerol	Lipid	Glycerolipid Metabolism	48857	LC/MS Polar	100001619	2430	245.0432	54575349		C03274	HMDB0240316
glycerophosphoinositol*	Lipid	Phospholipid Metabolism	47155	LC/MS Polar	100001621	3850	333.0592	167572	16824-65-0
gulonate*	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	46957	LC/MS Polar	100001586	2750	195.051	152304	20246-53-1	C00800	HMDB0003290
inositol 1-phosphate (I1P)	Lipid	Inositol Metabolism	43849	LC/MS Polar	370	4785	259.0224	440194	573-35-3;106032-59-1	C01177	HMDB0000213
lactate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	527	LC/MS Polar	482	1469	89.0244	612	79-33-4	C00186	HMDB0000190
lyxonate	Carbohydrate	Pentose Metabolism	61858	LC/MS Polar	100019968	2350	165.0405
maleate	Lipid	Fatty Acid, Dicarboxylate	20676	LC/MS Polar	100000707	2640	115.0037	444266	110-16-7	C01384	HMDB0000176
maltose	Carbohydrate	Glycogen Metabolism	15586	LC/MS Polar	913	3329.4	387.1144	10991489	6363-53-7	C00208	HMDB0000163
mannitol/sorbitol	Carbohydrate	Fructose, Mannose and Galactose Metabolism	46142	LC/MS Polar	100001740	2320	181.0718	6251;5780		C00392,C00794	HMDB0000247,HMDB0000765
mannonate*	Xenobiotics	Food Component/Plant	62864	LC/MS Polar	100003695	2736	195.051	3246006	642-99-9
mannose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	584	LC/MS Polar	803	2200	179.0561	185698;82308;18950;439680	3458-28-4	C00159,C02209,C00936	HMDB0000169
methylmalonate (MMA)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1496	LC/MS Polar	418	3078.4	117.0193	487	516-05-2	C02170	HMDB0000202
methylsuccinate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	15745	LC/MS Polar	2051	2800	131.035	10349	498-21-5		HMDB0001844
mevalonate	Lipid	Mevalonate Metabolism	39583	LC/MS Polar	30	1462	147.0663	449	96949-03-0	C02104	HMDB0000227
myo-inositol	Lipid	Inositol Metabolism	1124	LC/MS Polar	363	3506.3	225.0616	892	87-89-8	C00137	HMDB0000211
N-acetyl-glucosamine 1-phosphate	Carbohydrate	Aminosugar Metabolism	15741	LC/MS Polar	1212	4052	300.049	440364	31281-59-1	C04256	HMDB0001367
N-acetylglucosamine 6-phosphate	Carbohydrate	Aminosugar Metabolism	15107	LC/MS Polar	1213	4114	300.049	439219	102029-88-9	C00357	HMDB0002817
N-acetylneuraminate	Carbohydrate	Aminosugar Metabolism	32377	LC/MS Polar	1162	3072.6	308.0987	439197	131-48-6	C00270	HMDB0000230
N-acetylserine	Amino Acid	Glycine, Serine and Threonine Metabolism	37076	LC/MS Polar	100001851	2000	146.0459	65249	97-14-3		HMDB0002931
N-acetyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	48187	LC/MS Polar	100005466	1249	166.018	159864			HMDB0240253
orotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	1505	LC/MS Polar	445	1638.1	155.0098	967	50887-69-9	C00295	HMDB0000226
orotidine	Nucleotide	Pyrimidine Metabolism, Orotate containing	35172	LC/MS Polar	100001416	2250	287.0521	92751	314-50-1		HMDB0000788
pyruvate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	22250	LC/MS Polar	823	2650	175.0248	1060	127-17-3	C00022	HMDB0000243
ribitol	Carbohydrate	Pentose Metabolism	15772	LC/MS Polar	100000406	1789.6	151.0612	6912	488-81-3	C00532,C01904,C00474,C00379	HMDB0002917,HMDB0000508,HMDB0001851,HMDB0000568
ribonate	Carbohydrate	Pentose Metabolism	27731	LC/MS Polar	100001007	2425	165.0405	5460677	1255190	C01685	HMDB0000867
ribose	Carbohydrate	Pentose Metabolism	1471	LC/MS Polar	914	1508.2	195.051	5779	50-69-1	C00121	HMDB0000283
sedoheptulose	Carbohydrate	Pentose Metabolism	53237	LC/MS Polar	100002619	2255	209.0667	5459879	3019-74-7	C02076	HMDB0003219
suberate (C8-DC)	Lipid	Fatty Acid, Dicarboxylate	15730	LC/MS Polar	100000016	2577.6	173.0819	10457	505-48-6	C08278	HMDB0000893
succinate	Energy	TCA Cycle	1437	LC/MS Polar	252	3149	117.0193	1110	110-15-6	C00042	HMDB0000254
threonate	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	27738	LC/MS Polar	100001022	2384	135.0299	5460407;151152	70753-61-6	C01620	HMDB0000943,HMDB0062620
UDP-galactose	Carbohydrate	Nucleotide Sugar	15860	LC/MS Polar	100000298	4000	565.0477	18068	2956-16-3;91183-98-1;137868-52-1	C00052	HMDB0000302
UDP-glucose	Carbohydrate	Nucleotide Sugar	32344	LC/MS Polar	1096	3950	565.0478	8629	117756-22-6	C00029	HMDB0000286
UDP-N-acetylglucosamine/galactosamine	Carbohydrate	Nucleotide Sugar	46148	LC/MS Polar	100002957	3665	606.0743	44576;1167		C00203,C00043	HMDB0000304,HMDB0000290
uridine 3'-monophosphate (3'-UMP)	Nucleotide	Pyrimidine Metabolism, Uracil containing	39764	LC/MS Polar	106	3800	323.0286	101543	35170-0-7;35170-03-7	C01368	HMDB0060282
valylglycine	Peptide	Dipeptide	40475	LC/MS Polar	100003641	1519	173.0932	136487	686-43-1		HMDB0029127
METABOLITES_END
#END