#METABOLOMICS WORKBENCH jad2033_20230613_095235 DATATRACK_ID:4089 STUDY_ID:ST002751 ANALYSIS_ID:AN004464
VERSION                          	1
CREATED_ON                       	02-08-2024
#PROJECT
PR:PROJECT_TITLE                 	Biomolecular condensates create phospholipid-enriched microenvironments
PR:PROJECT_TYPE                  	Metabolomics of in vitro condensates
PR:PROJECT_SUMMARY               	Proteins and RNA are able to phase separate from the aqueous cellular
PR:PROJECT_SUMMARY               	environment to form sub-cellular compartments called condensates. This process
PR:PROJECT_SUMMARY               	results in a protein-RNA mixture that is chemically distinct from the
PR:PROJECT_SUMMARY               	surrounding aqueous phase. Here we use mass spectrometry to characterize the
PR:PROJECT_SUMMARY               	metabolomes of condensates. To test this, we prepared mixtures of
PR:PROJECT_SUMMARY               	phase-separated proteins and cellular metabolites and identified metabolites
PR:PROJECT_SUMMARY               	enriched in the condensate phase. These proteins included SARS-CoV-2
PR:PROJECT_SUMMARY               	nucleocapsid, as well as low complexity domains of MED1 and HNRNPA1.
PR:INSTITUTE                     	Cornell University
PR:DEPARTMENT                    	Department of Pharmacology
PR:LABORATORY                    	Dr. Samie Jaffrey
PR:LAST_NAME                     	Dumelie
PR:FIRST_NAME                    	Jason
PR:ADDRESS                       	1300 York Ave, LC-524, New York City, NY
PR:EMAIL                         	jdumes98@gmail.com
PR:PHONE                         	6465690174
PR:FUNDING_SOURCE                	This work was supported by the National Institutes of Health grants R35NS111631
PR:FUNDING_SOURCE                	and R01CA186702 (S.R.J.); R01AR076029, R21ES032347 and R21NS118633 (Q.C.); and
PR:FUNDING_SOURCE                	NIH P01 HD067244 and support from the Starr Cancer Consortium I13-0037 (S.S.G.).
PR:PUBLICATIONS                  	Under revision
PR:DOI                           	http://dx.doi.org/10.21228/M8N71K
PR:CONTRIBUTORS                  	Jason G. Dumelie, Qiuying Chen, Dawson Miller, Nabeel Attarwala, Steven S. Gross
PR:CONTRIBUTORS                  	and Samie R. Jaffrey1
#STUDY
ST:STUDY_TITLE                   	Biomolecular condensates create phospholipid-enriched microenvironments (Part 5)
ST:STUDY_TYPE                    	Metabolomes of mouse liver
ST:STUDY_SUMMARY                 	In this study we used LC-MS and MS/MS to characterize the metabolomes of the
ST:STUDY_SUMMARY                 	input mouse liver metabolites used in the first two studies of this submission.
ST:INSTITUTE                     	Cornell University
ST:DEPARTMENT                    	Department of Pharmacology
ST:LABORATORY                    	Dr. Samie Jaffrey
ST:LAST_NAME                     	Dumelie
ST:FIRST_NAME                    	Jason
ST:ADDRESS                       	1300 York Ave, LC-524, New York City, NY
ST:EMAIL                         	srj2003@med.cornell.edu
ST:PHONE                         	6465690174
ST:SUBMIT_DATE                   	2023-06-14
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_2	Factor:2 μl	RAW_FILE_NAME=jason liver anpneg1.mzdata.xml jason liver anppos1.mzdata.xml
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_3	Factor:2 μl	RAW_FILE_NAME=jason liver anpneg1 2.mzdata.xml jason liver anppos1 2.mzdata.xml
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_4	Factor:2 μl	RAW_FILE_NAME=jason liver anpneg1 3.mzdata.xml jason liver anppos1 3.mzdata.xml
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_5	Factor:2 μl	RAW_FILE_NAME=jason liver anpneg1 4.mzdata.xml jason liver anppos1 4.mzdata.xml
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_6	Factor:2 μl	RAW_FILE_NAME=jason liver anpneg2.mzdata.xml jason liver anppos2.mzdata.xml
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_7	Factor:2 μl	RAW_FILE_NAME=Liver NEG1.mzdata.xml
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_8	Factor:2 μl	RAW_FILE_NAME=Liver NEG2.mzdata.xml
SUBJECT_SAMPLE_FACTORS           	-	ANP_experiment_set_3_replicate_1	Factor:4 μl	RAW_FILE_NAME=liver1 ANPPOS MS.mzdata.xml
#COLLECTION
CO:COLLECTION_SUMMARY            	Mouse metabolites were collected from the liver of female mice using methanol
CO:COLLECTION_SUMMARY            	extraction. After euthanizing a mouse, the liver was immediately frozen in
CO:COLLECTION_SUMMARY            	liquid nitrogen. We then used cold (-20C or colder) 80% methanol to extract
CO:COLLECTION_SUMMARY            	metabolites. First, 1 ml of 80% methanol was added to the liver and incubated
CO:COLLECTION_SUMMARY            	for 10 min at -20oC. Glass beads were added to the liver and then the liver was
CO:COLLECTION_SUMMARY            	lysed by bead-beating for 45 s using a Tissuelyser cell disrupter (Qiagen). The
CO:COLLECTION_SUMMARY            	lysate was incubated for 10 min at -20oC and centrifuged (13200 rpm, 5 min) to
CO:COLLECTION_SUMMARY            	separate metabolites from macromolecules. The supernatant was collected and 200
CO:COLLECTION_SUMMARY            	µl of 80% methanol was added to the pellet. The incubation, shaking and
CO:COLLECTION_SUMMARY            	centrifugation steps were repeated twice to extract more metabolites from the
CO:COLLECTION_SUMMARY            	pellet. The three supernatants were combined and centrifuged (14000 rpm, 10 min)
CO:COLLECTION_SUMMARY            	to separate any remaining macromolecules from the metabolites. The combined
CO:COLLECTION_SUMMARY            	supernatants were dried using a SpeedVac Concentrator (Savant, SPD131DDA) at
CO:COLLECTION_SUMMARY            	25oC and the dried metabolite samples were stored at -80oC.
CO:SAMPLE_TYPE                   	Liver
CO:COLLECTION_METHOD             	80% methanol
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	All samples were treated identically for this sub-study, except a higher volume
TR:TREATMENT_SUMMARY             	(4 μl ANP_experiment_set_3_replicate_1) of one sample was injected than for the
TR:TREATMENT_SUMMARY             	other samples (2 μl).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	On the day of metabolite analysis, dried-down extracts were reconstituted in 150
SP:SAMPLEPREP_SUMMARY            	µl 70% acetonitrile, at a relative protein concentration of ~ 2 µg/µl. Either
SP:SAMPLEPREP_SUMMARY            	4 µl (replicate 1) or 2 µl (all other replicates) of this reconstituted
SP:SAMPLEPREP_SUMMARY            	extract was injected for LC/MS-based targeted and untargeted metabolite
SP:SAMPLEPREP_SUMMARY            	profiling.
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Tissue extracts were analyzed by LC/MS as described previously, using a platform
CH:CHROMATOGRAPHY_SUMMARY        	comprised of an Agilent Model 1290 Infinity II liquid chromatography system
CH:CHROMATOGRAPHY_SUMMARY        	coupled to an Agilent 6550 iFunnel time-of-flight MS analyzer. Chromatography of
CH:CHROMATOGRAPHY_SUMMARY        	metabolites utilized aqueous normal phase (ANP) chromatography on a Diamond
CH:CHROMATOGRAPHY_SUMMARY        	Hydride column (Microsolv). Mobile phases consisted of: (A) 50% isopropanol,
CH:CHROMATOGRAPHY_SUMMARY        	containing 0.025% acetic acid, and (B) 90% acetonitrile containing 5 mM ammonium
CH:CHROMATOGRAPHY_SUMMARY        	acetate. To eliminate the interference of metal ions on chromatographic peak
CH:CHROMATOGRAPHY_SUMMARY        	integrity and electrospray ionization, EDTA was added to the mobile phase at a
CH:CHROMATOGRAPHY_SUMMARY        	final concentration of 5 µM. The following gradient was applied: 0-1.0 min, 99%
CH:CHROMATOGRAPHY_SUMMARY        	B; 1.0-15.0 min, to 20% B; 15.0 to 29.0, 0% B; 29.1 to 37min, 99% B.
CH:INSTRUMENT_NAME               	Agilent Model 1290 Infinity II liquid chromatography system
CH:COLUMN_NAME                   	Cogent Diamond Hydride (150 × 2.1 mm, 4um)
CH:COLUMN_TEMPERATURE            	26
CH:FLOW_GRADIENT                 	The following gradient was applied: 0-1.0 min, 99% B; 1.0-15.0 min, to 20% B;
CH:FLOW_GRADIENT                 	15.0 to 29.0, 0% B; 29.1 to 37min, 99% B.
CH:FLOW_RATE                     	0.3 mL/min
CH:SOLVENT_A                     	50% isopropanol/50% water; 0.025% acetic acid
CH:SOLVENT_B                     	90% acetonitrile/10% water; 5 mM ammonium acetate
CH:CHROMATOGRAPHY_TYPE           	Normal phase
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6550 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	Other
MS:MS_COMMENTS                   	LC/MS-based targeted and untargeted metabolite profiling. For targeted analysis,
MS:MS_COMMENTS                   	raw LC/MS data was extracted by MassProfinder 8.0 (Agilent Technologies) using
MS:MS_COMMENTS                   	an in-house annotated personal metabolite database that contains 863 metabolites
MS:MS_COMMENTS                   	(Agilent Technologies). Additionally, molecular feature extraction (MFE) was
MS:MS_COMMENTS                   	performed for untargeted metabolite profiling using MassProfinder 8.0 (Agilent
MS:MS_COMMENTS                   	Technologies). The untargeted molecular features were imported into MassProfiler
MS:MS_COMMENTS                   	Professional 15.1 (MPP, Agilent Technologies) and searched against Metlin
MS:MS_COMMENTS                   	personal metabolite database (PCDL database 8.0), Human Metabolome Database
MS:MS_COMMENTS                   	(HMDB) and an in-house phospholipid database for tentative metabolite ID
MS:MS_COMMENTS                   	assignments, based on monoisotopic neutral mass (< 5 ppm mass accuracy)
MS:MS_COMMENTS                   	matches. Furthermore, a molecular formula generator (MFG) algorithm in MPP was
MS:MS_COMMENTS                   	used to generate and score empirical molecular formulae, based on a weighted
MS:MS_COMMENTS                   	consideration of monoisotopic mass accuracy, isotope abundance ratios, and
MS:MS_COMMENTS                   	spacing between isotope peaks. A tentative compound ID was assigned when PCDL
MS:MS_COMMENTS                   	database and MFG scores concurred for a given candidate molecule. Tentatively
MS:MS_COMMENTS                   	assigned molecules were reextracted using Profinder 8.0 for confirmation of
MS:MS_COMMENTS                   	untargeted results. Only non-lipid metabolites that were identified in study
MS:MS_COMMENTS                   	ST002349 were retained for this analysis.
MS:ION_MODE                      	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Ion abundance (peak area)
MS_METABOLITE_DATA_START
Samples	ANP_experiment_set_3_replicate_2	ANP_experiment_set_3_replicate_3	ANP_experiment_set_3_replicate_4	ANP_experiment_set_3_replicate_5	ANP_experiment_set_3_replicate_6	ANP_experiment_set_3_replicate_7	ANP_experiment_set_3_replicate_8	ANP_experiment_set_3_replicate_1
Factors	Factor:2 μl	Factor:2 μl	Factor:2 μl	Factor:2 μl	Factor:2 μl	Factor:2 μl	Factor:2 μl	Factor:4 μl	
1-Methyladenosine	109709.5102		26107.4893	26993.0664	126498.8311			
2-Aminoadipic Acid	338182.2768	594052.9272	694711.4965	706744.8100	373184.4424			
2-Aminoisobutyric Acid	472753.9855	750479.4606	587674.5457		404002.1815	43785.7974	46190.5825	
2-Hydroxybutyric Acid	7809206.5917	11193064.3419	7449349.1614		5108083.3952	1786414.3668	1727489.6895	
2-Hydroxyphenylacetic Acid								
2-Methylcitric Acid	896949.4999	1379885.8030	1256760.4565		2010424.2274	217020.9832	190410.4398	
3-Aminoisobutyric Acid	320316.5684	488718.4079	376806.0375		375862.8626	47438.1935	47724.1369	
3-Hydroxyanthranilic Acid								
3-Hydroxybutanoic Acid	2349789.3588	2611661.6685	3057103.9394		441359.3160			
3-Hydroxymethylglutaric Acid	536016.3401	1718089.3443	1126920.7249		982860.1376	144205.3564	162925.8550	
3-Methylhistidine					14382.2475			
3-Phosphoglyceric Acid	214236.1964	271217.2826	273160.5982		2612792.1902	37715.7929	36988.7132	
4-Aminobutyric Acid	225427.6329	449089.3401	104714.7540	104921.7408	123121.1731	26582.3331	26490.8445	
4-Imidazoleacetic Acid	156971.5688	219700.6805	878112.7348	986673.4849	96375.6869			
4-Pyridoxic Acid	653768.5114	1064442.2986	790022.6999			146955.5959	144948.3428	
5-Hydroxyisouric Acid								
5^-Methylthioadenosine	54507.4468	35895.3489	68243.4786	81087.5836	127442.7062			
5-Oxoproline	33549987.0256	66576092.6740	53222685.9273		39972148.7491	11312868.7678	11266428.1048	
Acetoacetic Acid	1826753.3144	1085049.6836	777037.8033		706484.5761	142503.0457	140616.5274	
Acetylcysteine	596688.6754	956983.4362	586331.5323		209860.5709	117415.5150	122918.5934	
Adenine	364464.8909	488984.4374	334009.8806	369897.8488	440535.3610			
Adenosine		158028.7875	401822.5203	393020.2572	71157.4888			
ADP	1290295.7836	1632619.7250	1557620.0042		3785219.5479	255179.0830	256395.8615	
ADP-Ribose	22210965.5866	42507653.5335	36608594.4497		22967741.5960	1391707.3133	1235660.4449	
Allantoin	9114586.0870	14853509.2718	7668857.4523		4817536.2747	1871955.8867	1946163.4662	
AMP	4492776.9284	7148115.0458	7843505.7875			1512308.5605	1452909.3098	
Ascorbic Acid	640018.8056	519623.7008	420713.3767		4459213.2384	76673.9167	97450.4343	
Asparagine					508684.8635			
ATP	809401.7226	845860.2122	624483.5347		1310583.7147	95623.0230	93643.3759	
Betaine	62393.5680				45030.4741			
Cholesterol Sulfate	1518612.8746	1868475.1435	1385101.2009			442009.8560	452508.2943	
Citric Acid	65171497.9658				51908930.1693	7758985.0171	7769390.2806	
Citrulline	196340.4975	372504.9668	111931.5137	107026.9320	161653.6172			
Cysteineglutathione Disulfide		72155.6201	60287.9994	69314.3468	104608.8508			
Cytidine	108057.0911	188841.1877	172203.2290	172832.3358	53563.1682			
Cytidine diphosphate choline	142787.8739	208359.8376	162155.4831	161962.1211	348608.4927	31039.9067	32421.6144	
Dehydroascorbic Acid	1704530.0182	1504758.5344	1004593.9747		1988179.6952	60155.4969	72907.7862	
Dihydrobiopterin	207221.6714	26719.4783	56632.5546		47469.7280	35378.8899	33968.5656	
Dihydroorotic Acid					42120.7887			
Dimethylarginine	30873.8292	28466.4372	24035.0483	36917.5854	37438.4121			
Ergothioneine	607012.2564	1072445.3475	594495.4715			162646.9593	159195.7674	
Erythrose	6508233.8593	3280476.6718	2307184.3777		5397620.7466			
Flavin Adenine Dinucleotide	1124408.0812	3110715.3839	2983448.2496		1188642.1259	697969.5908	681948.9122	
Fructose 6-Phosphate	200769.5531	297732.7936	283181.5383		2446128.8123	63980.9109	63945.8283	
Galacturonic Acid	6287268.6267	5128163.3766	2393240.2022			921348.0189	956767.7070	
Glucosamine								
Glucose	57887352.4711	8813073.6932	5113522.0208		46344823.5628	1122998.5764	1049124.0827	
Glucose 6-Phosphate	153568.3593	254478.0357	315401.2753		823686.7067	50707.6739	36184.7546	
Glutamic Acid	8021857.4219	477863.5503	1390559.2364		9676636.3776	1348174.0168	1329572.4270	
Glutathione	701490.4874				452192.9538			
Glycerophosphocholine	14217.3640				10448.7627			
Glycerophosphoinositol	5793066.1362	8385400.3170	15692703.2279		4544954.7094	2401860.8700	2299306.7335	
Glycerophosphoserine	1439238.1009	2153394.7773	1968438.1953		2048609.6004	251542.9220	224033.0169	
Glycine	670585.1347	927063.8201	719719.7187		519620.6578	157005.5067	147351.5231	
GSSG	17126702.9268	30887223.5291	22969411.8681	24621561.6011	20252993.0052			
Guanosine	2291986.1033	2887074.9663	2205610.8788	2402889.3985	1337766.4349			
Histamine					3532.0483			
Histidine	457217.2512	869072.5688	692477.1973	763619.4877	750150.5487			
Hypotaurine	223918.1376	441598.2986	351271.7406	382627.0145	126490.9140			
Indoxylsulfuric acid	7918388.0102	12327212.2810	8582044.6983		2561114.8025	2168617.6109	2249374.1566	
Inosine	45294805.8704	90024768.4253	55616090.2769	59175710.8767	44294181.3583	14685272.3812	15140306.6817	
Isoleucine	4134083.1260	9039165.4184	12698496.4862		3071007.5418	2206375.4889	2598770.0232	
Lactic Acid								
Lactose	212249.9971	311272.7671	199648.3820		487795.7285			
Leucine	8489486.9015	16473708.6126	19175008.6223		4937910.9768	2710997.2593	2475123.6129	
Lysine	576824.3555	610373.5176	917281.2180		1905231.2629			
Methionine	1405502.4975	2790312.9490	4215128.7172	4290114.2147	923788.6588			
Myo-Inositol	1647927.4328	51122513.8078	36870213.6465		787109.6022	5916723.6155	5672129.9884	
N-Acetylaspartic Acid	6181877.9922	38438150.2700	60593771.4900		1571163.4495	7968847.7083	7629683.3301	
N-Acetylmannosamine	423526.2541	258930.4522	272201.0477		204875.9742	124979.3361	119112.9527	
N-Acetylneuraminic Acid	2967291.0501	4147986.8132	3176057.6496		1295734.2769	880591.7451	857600.3756	
NADH	10667336.5160	20408526.7866	20526149.2013		989735.6666	3960818.4082	3655218.9545	
Nicotinamide Mononucleotide								
Nicotinic Acid								
O-Phosphoethanolamine	136618.9026	200920.8921	169180.2238		215960.6418	24685.8653	24385.5726	
Ophthalmic Acid	1057804.1710	75918.8409	62318.9043		913878.2296	253372.0160	249205.1247	
Oxoglutaric Acid	110760.7591	1028774.6111	613820.8948		109107.4101	236183.7876	240025.2117	
Pantothenic Acid	1974168.8592	2365799.7315	1740798.2433		2477529.4424	418920.0426	387806.5908	
Phenylalanine	5004546.1967	6449504.7651	6091823.8353		2519666.6010	1115094.2827	1022378.9377	
Pipecolinic Acid	68037.4485	124882.5919	82679.1606	94302.8759	24601.6823			
Proline	1878909.4443	2956389.8430	3196697.8713		1387166.2328	395969.9549	394421.1251	
Pterin								
Pyrrole-2-Carboxylic Acid	55525.7577	73276.2093	53435.5917		24012.8750			
Pyruvic acid	15525202.6473	21192850.0264	16427446.2116		6900353.8763	1854836.2344	1857093.5197	
Saccharopine	42557.1492	49776.2017	44203.8799	44063.5841	164281.2212			
S-Adenosylhomocysteine	8754.7335	16902.5510	132993.0446		26149.9289	27315.5923	17742.5832	
Serine	2433260.5160	4084520.1005	3520011.1188		1482702.8775	577884.3276	550357.2798	
S-Lactoylglutathione	45509.2338		31346.0228		114061.3453			
Sorbitol	1683958.6471	1931500.8543	1343779.0646		2639460.1433	232693.2157	222009.5047	
ST 21:3;O5	71318.2284	142435.0683	134666.0256	111298.2864		25096.2387	22544.9583	
ST 21:4;O5	110455.8728				87368.9720			
Stachyose Hydrate	1306382.7787	1851015.6471	1664668.3133		16551890.9909	407565.1876	397411.1164	
Succinoadenosine	1359984.5838	2447211.5758	1941121.8941	1975101.2001	2787391.3229			
Succinylaminoimidazole carboxamide riboside	173402.2894	233701.4564	221629.1425		173510.9482	30403.2527	29155.7398	
Sucrose	402322.4690	246821.6689	380565.0652		1042574.4072	51645.3638	49159.7693	
Sulfite	227776.3137	315200.0126	289515.2161		364455.1533	56555.9047	57385.0263	
Taurine	373872096.0503				288263087.3086	71962991.8457	68734879.4310	
Taurodeoxycholic Acid	19249078.2373	16851902.6382	15021576.9773		18127537.2321	2602990.8188	2999925.4118	
Taurolithocholic Acid	269039.1721				579450.4212	129177.7508	129815.0850	
Thiamine	688080.8636	1134075.1896	1301782.2840	1272262.3230	1444786.6412	36048.7014	36668.0876	
Thiosulfuric Acid	8730718.9310	13755728.7945	14382622.0689		4287397.4686	3750213.9049	3880820.4613	
Threonine	5871584.2823	10313799.5079	7634263.9032		4173270.1313	1221237.4791	1219441.0084	
Thymidine	247564.1593	363055.9471	258332.8904					
Tryptophan	2454388.5904	2440268.8259	1200206.2555		971135.6053	443129.7549	358115.4830	
Tyramine	35837.1491	137747.5574	170195.0174	180503.5129	40601.6867			
Tyrosine	2757487.3036	4312572.1501	7305551.5807		2517206.8653	872234.7047	879772.8098	
UDP-Glucose	34998452.2200	82015092.6958	117659304.5111		25759865.3531	17588231.9559	15968768.0628	
UDP-N-Acetylglucosamine	36622860.7678	2157959.3624	2385659.5320		29020723.2855	21363623.6232	20447579.6914	
UMP	5505952.3888	6040799.3781	2034294.0849			639610.7401	632869.0975	
Uric Acid	28564013.9351	22860111.5106	18192946.1496	19640503.2428	4065573.5428			
Uridine	9647633.9921	11561643.3165	7625193.4367	8327099.1765	6095910.3482			
Valine	10808607.3478	20450316.6241	15098457.4931		5961230.4553	2560931.4702	2599497.5686	
Xanthine	10341454.2952	16580654.2836	9126946.8315	10035900.6327	8965869.0162
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
1-Methyladenosine	27476					9.19			
2-Aminoadipic Acid	469					8.85			
2-Aminoisobutyric Acid	6119					8.84			
2-Hydroxybutyric Acid						2.39			
2-Hydroxyphenylacetic Acid	11970					1.6			
2-Methylcitric Acid	439681					9.78			
3-Aminoisobutyric Acid	64956					9.71			
3-Hydroxyanthranilic Acid	86					1.44			
3-Hydroxybutanoic Acid	441					3.93			
3-Hydroxymethylglutaric Acid	10329583					8.41			
3-Methylhistidine	64969					12.55			
3-Phosphoglyceric Acid						11.36			
4-Aminobutyric Acid						11.32			
4-Imidazoleacetic Acid	96215					10.29			
4-Pyridoxic Acid	6723					1.75			
5-Hydroxyisouric Acid						1.62			
5'-Methylthioadenosine						2.73			
5-Oxoproline						6.3			
Acetoacetic Acid	6971017					1.89			
Acetylcysteine						2.74			
Adenine	190					5.36			
Adenosine	60961					3.98			
ADP	6022					11.63			
ADP-Ribose						9.09			
Allantoin	204					2.38			
AMP	6083					11.27			
Ascorbic Acid	54670067					2.8			
Asparagine	6267					10.23			
ATP	44224003					11.84			
Betaine	247					11.72			
Cholesterol Sulfate	65076					0.85			
Citric Acid	311					9.87			
Citrulline	9750					9.57			
Cysteineglutathione Disulfide	53477713					10.13			
Cytidine	6175					6.29			
Cytidine diphosphate choline						13.46			
Dehydroascorbic Acid	835					1.77			
Dihydrobiopterin						6.46			
Dihydroorotic Acid	648					0.68			
Dimethylarginine	123831					26.36			
Ergothioneine	3032311					10.69			
Erythrose	94176					3.13			
Flavin Adenine Dinucleotide						8.56			
Fructose 6-Phosphate	69507					10.59			
Galacturonic Acid	445929					4.8			
Glucosamine	439213					9.23			
Glucose	5793					3.01			
Glucose 6-Phosphate	5958					11.44			
Glutamic Acid	33032					9.94			
Glutathione						9.79			
Glycerophosphocholine						15.33			
Glycerophosphoinositol						8.26			
Glycerophosphoserine						9.29			
Glycine	750					10.56			
GSSG	11215652					11.54			
Guanosine	6802					4.59			
Histamine	774					26.83			
Histidine	6274					12.05			
Hypotaurine	107812					10.57			
Indoxylsulfuric acid						0.86			
Inosine	6021					3.74			
Isoleucine	791					8.81			
Lactic Acid	612					3.12			
Lactose	294					4.07			
Leucine	6106					8.6			
Lysine	5962					26.36			
Methionine	6137					8.58			
Myo-Inositol	892					4.07			
N-Acetylaspartic Acid	65065					8.49			
N-Acetylmannosamine	439281					7.95			
N-Acetylneuraminic Acid	439197					7.68			
NADH	21604869					8.56			
Nicotinamide Mononucleotide	14180					8.12			
Nicotinic Acid						1.24			
O-Phosphoethanolamine						15.56			
Ophthalmic Acid	7018721					10.14			
Oxoglutaric Acid	51					7.18			
Pantothenic Acid	988					6.16			
Phenylalanine	6140					8.22			
Pipecolinic Acid	736316					10.51			
Proline	145742					10.87			
Pterin	73000					2.98			
Pyrrole-2-Carboxylic Acid	12473					9.49			
Pyruvic acid						1.94			
Saccharopine	160556					11.98			
S-Adenosylhomocysteine						10.48			
Serine	5951					9.99			
S-Lactoylglutathione	119450					8.09			
Sorbitol	5780					5.03			
ST 21:3;O5						1.13			
ST 21:4;O5						1.05			
Stachyose Hydrate	439531					8.93			
Succinoadenosine	20849086					8.96			
Succinylaminoimidazole carboxamide riboside						9.11			
Sucrose	5988					6.33			
Sulfite	1099					1.71			
Taurine	1123					6.68			
Taurodeoxycholic Acid						1.24			
Taurolithocholic Acid	439763					1.04			
Thiamine						26.58			
Thiosulfuric Acid						7.25			
Threonine	6288					9.64			
Thymidine						1.55			
Tryptophan	6305					7.99			
Tyramine	5610					11.36			
Tyrosine	6057					8.32			
UDP-Glucose	53477679					8.22			
UDP-N-Acetylglucosamine	445675					8.17			
UMP	6030					10.58			
Uric Acid	1175					3.64			
Uridine	6029					2.28			
Valine	1182					9.29			
Xanthine	1188					2.57			
METABOLITES_END
#END