#METABOLOMICS WORKBENCH juliehaines_20230821_092741 DATATRACK_ID:4234 STUDY_ID:ST002828 ANALYSIS_ID:AN004617 PROJECT_ID:PR001770
VERSION             	1
CREATED_ON             	August 22, 2023, 7:06 am
#PROJECT
PR:PROJECT_TITLE                 	Role of the Afferent Lymph as an Immunological Conduit to Analyze Tissue
PR:PROJECT_TITLE                 	Antigenic and Inflammatory Load - metabolomics
PR:PROJECT_SUMMARY               	The intestinal barrier, and the gut-associated lymphoid tissue, are the
PR:PROJECT_SUMMARY               	interface of the host-microbiome/pathogens interactions and, its disruption, has
PR:PROJECT_SUMMARY               	been associated with a series of inflammatory, autoimmune, and degenerative
PR:PROJECT_SUMMARY               	diseases. Herein we performed the analysis of the pre-nodal mesenteric lymph at
PR:PROJECT_SUMMARY               	steady state and following disruption of the intestinal barrier to map the
PR:PROJECT_SUMMARY               	antigenic and pro-inflammatory load in both mice and human subjects with
PR:PROJECT_SUMMARY               	inflammatory bowel disease. The antigenic signature of gastrointestinal tissue
PR:PROJECT_SUMMARY               	inflammation was reflected in the mesenteric nodal dendritic-cells
PR:PROJECT_SUMMARY               	(DC)-MHCII-eluted immunopeptidome, in a tissue specific manner, when compared to
PR:PROJECT_SUMMARY               	the DC-eluted-MHCII-peptidome from cervical lymph nodes. Pro-inflammatory and
PR:PROJECT_SUMMARY               	microbiome-derived by-products, such as amino acids, deoxy sugars, component of
PR:PROJECT_SUMMARY               	the bacterial wall and other immunomodulators of the gut-brain axis, were found
PR:PROJECT_SUMMARY               	in the afferent lymph following damage to the gut epithelium. Our data points to
PR:PROJECT_SUMMARY               	the relevance of the lymphatic fluid to probe the tissue-specific antigenic and
PR:PROJECT_SUMMARY               	inflammatory load transported to the draining lymph node.
PR:INSTITUTE                     	University of Colorado Denver
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of Laura Santambrogio
PR:LABORATORY                    	(Weill Cornell)
PR:LAST_NAME                     	Haines
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
PR:EMAIL                         	julie.haines@cuanschutz.edu
PR:PHONE                         	3037243339
#STUDY
ST:STUDY_TITLE                   	Role of the Afferent Lymph as an Immunological Conduit to Analyze Tissue
ST:STUDY_TITLE                   	Antigenic and Inflammatory Load - metabolomics
ST:STUDY_SUMMARY                 	The intestinal barrier, and the gut-associated lymphoid tissue, are the
ST:STUDY_SUMMARY                 	interface of the host-microbiome/pathogens interactions and, its disruption, has
ST:STUDY_SUMMARY                 	been associated with a series of inflammatory, autoimmune, and degenerative
ST:STUDY_SUMMARY                 	diseases. Herein we performed the analysis of the pre-nodal mesenteric lymph at
ST:STUDY_SUMMARY                 	steady state and following disruption of the intestinal barrier to map the
ST:STUDY_SUMMARY                 	antigenic and pro-inflammatory load in both mice and human subjects with
ST:STUDY_SUMMARY                 	inflammatory bowel disease. The antigenic signature of gastrointestinal tissue
ST:STUDY_SUMMARY                 	inflammation was reflected in the mesenteric nodal dendritic-cells
ST:STUDY_SUMMARY                 	(DC)-MHCII-eluted immunopeptidome, in a tissue specific manner, when compared to
ST:STUDY_SUMMARY                 	the DC-eluted-MHCII-peptidome from cervical lymph nodes. Pro-inflammatory and
ST:STUDY_SUMMARY                 	microbiome-derived by-products, such as amino acids, deoxy sugars, component of
ST:STUDY_SUMMARY                 	the bacterial wall and other immunomodulators of the gut-brain axis, were found
ST:STUDY_SUMMARY                 	in the afferent lymph following damage to the gut epithelium. Our data points to
ST:STUDY_SUMMARY                 	the relevance of the lymphatic fluid to probe the tissue-specific antigenic and
ST:STUDY_SUMMARY                 	inflammatory load transported to the draining lymph node.
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
#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           	1	1A	Factor:control afferent	RAW_FILE_NAME=F2-48-01
SUBJECT_SAMPLE_FACTORS           	2	2A	Factor:control afferent	RAW_FILE_NAME=F2-48-02
SUBJECT_SAMPLE_FACTORS           	9	9A	Factor:control afferent	RAW_FILE_NAME=F2-48-03
SUBJECT_SAMPLE_FACTORS           	13	13A	Factor:control afferent	RAW_FILE_NAME=F2-48-04
SUBJECT_SAMPLE_FACTORS           	14	14A	Factor:control afferent	RAW_FILE_NAME=F2-48-05
SUBJECT_SAMPLE_FACTORS           	1	1E	Factor:control efferent	RAW_FILE_NAME=F2-48-06
SUBJECT_SAMPLE_FACTORS           	2	2E	Factor:control efferent	RAW_FILE_NAME=F2-48-07
SUBJECT_SAMPLE_FACTORS           	9	9E	Factor:control efferent	RAW_FILE_NAME=F2-48-08
SUBJECT_SAMPLE_FACTORS           	13	13E	Factor:control efferent	RAW_FILE_NAME=F2-48-09
SUBJECT_SAMPLE_FACTORS           	14	14E	Factor:control efferent	RAW_FILE_NAME=F2-48-10
SUBJECT_SAMPLE_FACTORS           	3	3A	Factor:DSS afferent	RAW_FILE_NAME=F2-48-11
SUBJECT_SAMPLE_FACTORS           	4	4A	Factor:DSS afferent	RAW_FILE_NAME=F2-48-12
SUBJECT_SAMPLE_FACTORS           	5	5A	Factor:DSS afferent	RAW_FILE_NAME=F2-48-13
SUBJECT_SAMPLE_FACTORS           	6	6A	Factor:DSS afferent	RAW_FILE_NAME=F2-48-14
SUBJECT_SAMPLE_FACTORS           	7	7A	Factor:DSS afferent	RAW_FILE_NAME=F2-48-15
SUBJECT_SAMPLE_FACTORS           	16	16A	Factor:DSS afferent	RAW_FILE_NAME=F2-48-16
SUBJECT_SAMPLE_FACTORS           	3	3E	Factor:DSS efferent	RAW_FILE_NAME=F2-48-17
SUBJECT_SAMPLE_FACTORS           	4	4E	Factor:DSS efferent	RAW_FILE_NAME=F2-48-18
SUBJECT_SAMPLE_FACTORS           	5	5E	Factor:DSS efferent	RAW_FILE_NAME=F2-48-19
SUBJECT_SAMPLE_FACTORS           	6	6E	Factor:DSS efferent	RAW_FILE_NAME=F2-48-20
SUBJECT_SAMPLE_FACTORS           	7	7E	Factor:DSS efferent	RAW_FILE_NAME=F2-48-21
SUBJECT_SAMPLE_FACTORS           	16	16E	Factor:DSS efferent	RAW_FILE_NAME=F2-48-22
#COLLECTION
CO:COLLECTION_SUMMARY            	Mice (C57BL/6J) mice were obtained from Jackson Laboratories and housed at Weill
CO:COLLECTION_SUMMARY            	Cornell Medicine animal facilities. The mice were anesthetized using ketamine
CO:COLLECTION_SUMMARY            	(80 mg/kg) and Xylazine (10 mg/kg), injected intraperitonially. Cannulation is
CO:COLLECTION_SUMMARY            	performed 15-20 minutes post anesthetizing the mice, when the mice is no longer
CO:COLLECTION_SUMMARY            	able to feel toe pinch. Mice are placed face up with paws stretched and pinned.
CO:COLLECTION_SUMMARY            	Incision is made at the abdominal area, exposing the underlying gut and
CO:COLLECTION_SUMMARY            	intestinal tissues. Pre-nodal / post-nodal lymphatic vessels are visualized and
CO:COLLECTION_SUMMARY            	identified. The pre-nodal lymphatic vessels run from intestines to mesenteric
CO:COLLECTION_SUMMARY            	lymph nodes, while post-nodal lymphatic runs behind the mesenteric lymph nodes
CO:COLLECTION_SUMMARY            	and can be reached by clearing tissues. Fat tissues is carefully removed or move
CO:COLLECTION_SUMMARY            	aside using forceps and Q-tips. Care is taken to keep the tissues hydrated using
CO:COLLECTION_SUMMARY            	1X PBS. Upon creating a small tear/cut on the lymphatic vessel, using a glass
CO:COLLECTION_SUMMARY            	pipette (tip diameter of 40-60 uM) lymph is collected. This pipette is then
CO:COLLECTION_SUMMARY            	flushed into a microcentrifuge containing 1X PBS and 2X protease inhibitor
CO:COLLECTION_SUMMARY            	(Thermofisher Scientific (A32963).
CO:SAMPLE_TYPE                   	Lymph fluid
#TREATMENT
TR:TREATMENT_SUMMARY             	C57Bl6 mice are given access to either sterile water or water supplemented with
TR:TREATMENT_SUMMARY             	40-50 kDa dextran sulfate sodium (DSS) for 7 days.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Frozen mouse lymph samples were provided as 3 uL lymph fluid in PBS to a final
SP:SAMPLEPREP_SUMMARY            	volume of 300 uL. Specimens were thawed on ice then 22.2 uL was transferred to a
SP:SAMPLEPREP_SUMMARY            	tube containing 200 uL of ice-cold 5:3:2 methanol:acetonitrile:water. Samples
SP:SAMPLEPREP_SUMMARY            	were agitated 30 min in a cold room then spun at 12,000 g, 10 min, 4 degrees C.
SP:SAMPLEPREP_SUMMARY            	Two 100 uL aliquots of supernatant from each tube were transferred into new
SP:SAMPLEPREP_SUMMARY            	(separate) tubes and dried under vacuum at room temperature. One set was
SP:SAMPLEPREP_SUMMARY            	resuspended in 100 uL of 0.1% formic acid for positive mode acquisition. The
SP:SAMPLEPREP_SUMMARY            	other set was resuspended in 100 uL of 1 mM ammonium acetate for negative mode
SP:SAMPLEPREP_SUMMARY            	acquisition.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 1 mM ammonium acetate
CH:SOLVENT_B                     	95% acetonitrile/5% water; 1 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min
CH:FLOW_GRADIENT                 	100-0% B, 3-5 min hold at 0% B
CH:FLOW_RATE                     	450 uL/min
CH:COLUMN_TEMPERATURE            	45
CH:SAMPLE_INJECTION              	10 uL
#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                   	Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms,
MS:MS_COMMENTS                   	microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV,
MS:MS_COMMENTS                   	capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas
MS:MS_COMMENTS                   	0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were
MS:MS_COMMENTS                   	annotated and integrated using Maven in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	1A	2A	9A	13A	14A	1E	2E	9E	13E	14E	3A	4A	5A	6A	7A	16A	3E	4E	5E	6E	7E	16E
Factors	Factor:control afferent	Factor:control afferent	Factor:control afferent	Factor:control afferent	Factor:control afferent	Factor:control efferent	Factor:control efferent	Factor:control efferent	Factor:control efferent	Factor:control efferent	Factor:DSS afferent	Factor:DSS afferent	Factor:DSS afferent	Factor:DSS afferent	Factor:DSS afferent	Factor:DSS afferent	Factor:DSS efferent	Factor:DSS efferent	Factor:DSS efferent	Factor:DSS efferent	Factor:DSS efferent	Factor:DSS efferent
dTMP	1428		1282	7467	15409	20947	11117	33906	28728	15488	969		2076	1208			10412	5832	3510	920	2362	
Thymine	91466	133001	129888	122679	112252	124518	112998	108121	110630	109310	93266	111628	105502	130328	103521	98757	121219	98544	107815	99153	110288	119533
UDP	128167	131887	95037	180131	164536	97889	102425	137003	103840	114125	97581	105915	102847	174059	114727	102156	104198	93847	102321	93663	88310	104067
IMP	24013	9691	59375	2658	14162	37671	40107	39347	33309	11806	41228	40072	15368	10713	8415	1095	49102	62821	8437	39123	30921	52617
Inosine	5735	12206	3255	8932	26382	5889	5572	12017	3658	7951	33802	8031	5227	40246	3450	6369	3270	5577	5402	7528	7172	8197
5-Hydroxyisourate	4514	4467	4674	6773	5943	18412	7552	5576	10944	24837	6353	6197	7112	4551	7990	2733	3600	7198	20861	4809	5923	32506
5'-Phosphoribosyl-N-formylglycinamide	5459	4520	4095	711	480	7437	6220	4863	588	1086	5214	5638	8267	2370	663	4236	4087	5446	2075	3199	2528	5816
Phosphate	67100000	72800000	149000000	98800000	62500000	107000000	69400000	60600000	100000000	61300000	72900000	65500000	51600000	83500000	69700000	51900000	88100000	85100000	58400000	66700000	91100000	99100000
Diphosphate	6160488	6512968	28100000	12700000	4183315	15900000	7593014	4959402	16600000	6237712	9311891	6282596	3654771	7740114	7675652	3599552	11500000	13200000	6211994	6098230	13500000	14800000
D-Glucose	697356	717895	724098	373351	753312	1231422	787498	1244352	1687167	1012115	874746	906297	867287	950332	545230	1062899	1411331	1404458	1227248	1049191	789175	1025413
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	2238403	2121051	3031605	1624797	1377125	4466318	1336999	2455916	1401513	1654328	1447916	1615050	1714458	2064215	1168810	2858802	1957679	1775582	2027846	3167340	1500505	1805739
Pyruvate	192481	229912	185253	142359	181679	218663	208296	228480	268265	174076	219034	242971	206661	267307	166343	242014	233542	240391	241643	227497	173174	230273
Lactate	1364712	1187011	1416047	1680134	2404722	2475178	1502810	1540587	2656091	2679442	1745683	2037856	890770	2814504	765824	1389776	1837513	1514739	1726436	2099196	1830855	3482008
Mannitol	228000000	235000000	248000000	86000000	74400000	261000000	264000000	286000000	121000000	120000000	268000000	263000000	260000000	278000000	162000000	283000000	222000000	250000000	241000000	280000000	150000000	268000000
D-Ribose	63852	70937	65354	30614	32921	110942	79340	112418	65836	51257	88649	88141	101433	96400	52361	110721	106954	67225	86730	102377	48575	102088
D-Rhamnose	4016557	4353318	4367882	1410013	1299399	4911906	5066126	5523531	2152473	2181351	4814377	4595824	4571370	5152732	3196852	5013771	4084437	4188621	4603102	4790128	2760544	5051784
D-Arabitol	27595	21046	23184	3850	8593	22638	15513	13120	14104	9403	30584	50778	20329	27121	12172	25192	36470	36126	24463	37207	16154	25439
Citrate	241568	70809	218511	184707	318381	697339	154795	217448	526469	315018	121758	166217	35759	168978	49359	52358	854064	612834	154609	120158	216298	378821
2-Oxoglutarate	6893	3586	4162	4012	17341	26867	11873	15305	18253	17660	10368	25947	8588	6494	4806	10201	27163	19962	18109	4231	6279	36821
2-Oxoglutaramate	8379	3528	5913	5194	6369	8323	3382	12536	11205	4333	7959	28496	9313	14130	6832	9205	17188	8759	11055	11421	9028	18856
Succinate	54663	74014	73666	66530	72599	65551	61819	73444	47189	95933	67177	86232	71875	72135	50840	79608	79363	100329	85589	75484	57908	145463
Fumarate	9540	10230	13685	4009	10976	8962	4569	10346	16353	16575	11695	22462	6647	12217	8486	10278	16852	7473	10675	16209	11413	17035
Malate	120969	95801	55863	104097	163178	148841	105133	129606	154385	135344	151721	567089	60246	199884	55845	115188	230568	148809	138578	129304	100233	279173
Oxaloacetate	31785	34155	53019	49905	42716	28888	43177	33696	34844	30274	33271	34318	30864	30370	26560	30102	25708	31538	33679	38794	30548	34020
2-Hydroxyglutarate/Citramalate	26786	15977	6078	22032	25973	25225	21696	32241	28312	30568	20238	247165	10014	23361	13150	15173	32315	25860	26845	21399	11209	32778
5-Phospho-alpha-D-ribose 1-diphosphate	2336	7872	16841		7187	26075	32882	17676	33288	26933	37911	24405	30936	2074	22224	37008	21500	52707	47738	45773	42597	40433
gamma-L-Glutamyl-L-cysteine	365116	341526	386389	85159	85347	447747	551442	477858	444037	495211	624483	462521	598914	265576	574640	656633	551853	569851	637956	710262	635592	498279
N-Glycoloyl-neuraminate	184621	181858	193431	78285	72177	209938	227247	221134	69323	55677	156498	207163	178976	243218	53545	148385	150854	156634	112169	189894	72254	184537
1-4-beta-D-Xylan	115879	134745	141470	49840	64791	151014	131023	157282	126332	87392	155791	144896	137745	139039	84854	140427	150295	147986	161595	145811	91672	146615
5-6-Dihydrouracil	245022	306479	282343	284788	247595	298556	237365	232577	280362	270091	220903	259505	229099	270218	290486	289781	293586	287603	260121	289890	304495	306204
Taurine	71561	116091	79886	99314	346549	541319	398450	697228	982850	883741	700235	101732	57357	414718	194292	540390	344549	446598	550188	652284	1182272	629740
Glycerol 3-phosphate	11296	8270	2610	6053	32302	12301	8160	17388	17071	21594	12363	14693	17745	20110	11127	10788	18799	17322	18790	12522	10108	18364
sn-glycero-3-Phosphoethanolamine	5547	3518	3634	4708	4540	3702	3068	3605	5861	4316	2919	4089	2638	4083	5269	4039	3994	4385	4314	4480	4534	3033
Sphinganine 1-phosphate	15173	21655	17457	17397	20081	19483	16564	21080	16360	20285	17935	18617	20008	22222	23896	38864	20997	16765	21743	16931	15909	21126
Butanoic/Butyric acid	75327	89701	101821	80750	76586	75481	82559	71031	77267	74952	74972	76461	77582	84275	81616	88814	67683	76579	76778	80137	75503	81968
Pentanoate (valerate)	83733	97711	96424	81721	84760	85826	99122	85349	81746	80927	84710	89347	92928	96233	102166	96220	86885	87870	81314	88812	85746	83347
Hexanoic acid (caproate)	335609	450752	475740	337558	325980	334322	440061	323869	325335	289166	308509	343360	429722	487005	416590	492563	320856	331364	358892	361409	328363	345124
Heptanoic acid	479263	494537	715314	406607	466842	401577	538025	462504	415335	434253	402276	447711	570278	558830	603557	540792	413508	348636	436933	521103	432024	390531
Octanoic acid (caprylic acid)	553362	462349	607462	328578	277830	363708	470363	426919	337906	335540	417447	377144	552419	555650	573740	545164	380974	396369	400826	524435	428929	319496
Nonanoic acid (pelargonic acid)	710869	780361	843600	740761	743626	775398	907181	648759	698085	724096	762003	593182	955752	963918	710304	797856	616383	611795	672683	709533	684064	621565
Decanoic acid (capric acid)	195299	504252	483000	174061	197120	246788	395021	194422	217055	181900	222041	224237	408859	517606	495147	530700	192127	182475	193720	256570	184807	215897
Dodecanoic acid (lauric acid)	180929	180312	234996	143148	127119	172203	199132	160285	136842	151134	174443	312039	197168	269719	252901	311605	163429	131200	124504	209666	112422	151493
Tetradecanoic acid (myristic acid)	593928	443790	526108	398743	407212	599694	463299	401934	434590	422382	400160	980748	555498	558188	688596	647860	498361	309614	432745	444028	541160	436627
Hexadecanoic acid (palmitic acid)	4498262	4919883	5182938	4040795	4632160	4638010	4790434	4954856	4699982	4543205	4903720	4836304	4661280	4881582	5316028	6261664	5389934	5067826	4813194	4810325	4394350	4740636
Octadecanoic acid (stearic acid)	1674000	1970358	1802247	1726671	2086193	2151062	1686509	2044628	1715180	2000523	1987383	1757684	2111209	2417275	2272268	3980836	1977848	1724112	2045536	1999544	1770044	1948140
Tetradecenoic acid (myristoleic acid)	74088	29683	78410	19758	17470	69477	21765	18168	16617	18947	34323	757463	16859	30029	27192	72029	21570	12454	14774	24761	36804	17792
Hexadecenoic acid (Palmitoleic acid)	386260	157829	549907	116760	122178	474735	164865	128801	120146	122306	152826	2568157	122065	212219	171694	462490	137318	110459	96599	157759	280434	146330
Octadecenoic acid (Oleic acid)	140807	116196	152630	121908	125207	186135	133887	146602	139700	135821	106440	171816	119535	132534	139627	129972	120885	112299	120986	111755	124039	136434
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	44480	22842	82018	86344	153363	204106	49665	58572	231676	208631	107068	71710	25586	182483	71247	124520	36696	24355	82744	48930	137500	226254
a-Linolenic acid (Octadecatrienoic acid)	8770	2543	8438	10985	19506	26198	6484	8580	20159	19299	14020	34054	1841	26593	4520	7373	4550	1149	7024	8816	14183	26273
Dodecanedioic acid	87402	75445	86313	72256	70832	73901	77556	77479	79071	63518	74060	86685	76158	81609	66045	82248	70612	66874	78857	76699	62624	84944
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	r.t.
dTMP	C00364	321.0442	1.75
Thymine	C00178	125.0342	0.64
UDP	C00015	402.9996	0.76
IMP	C00130	347.0362	0.66
Inosine	C00294	267.0732	0.99
5-Hydroxyisourate	C11821	183.0132	0.70
5'-Phosphoribosyl-N-formylglycinamide	C04376	313.0498	1.20
Phosphate	C00009	96.9681	0.60
Diphosphate	C00013	176.9344	0.61
D-Glucose	C00031	179.0557	0.67
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9883	1.73
Pyruvate	C00022	87.0072	0.65
Lactate	C01432	89.0229	0.63
Mannitol	C00392	181.0709	0.70
D-Ribose	C00121	149.0449	0.68
D-Rhamnose	C01684	163.0605	0.68
D-Arabitol	C01904	151.0604	0.67
Citrate	C00158	191.0187	0.59
2-Oxoglutarate	C00026	145.0137	0.60
2-Oxoglutaramate	C00940	144.0291	0.64
Succinate	C00042	117.0179	0.64
Fumarate	C00122	115.0023	0.62
Malate	C00149	133.0130	0.56
Oxaloacetate	C00036	131.0003	0.60
2-Hydroxyglutarate/Citramalate	C02630	147.0293	0.61
5-Phospho-alpha-D-ribose 1-diphosphate	C00119	388.9479	0.65
gamma-L-Glutamyl-L-cysteine	C00669	249.0589	0.67
N-Glycoloyl-neuraminate	C03410	324.0991	0.67
1-4-beta-D-Xylan	C02352	131.0339	0.68
5-6-Dihydrouracil	C00429	113.0342	0.65
Taurine	C00245	124.0061	0.65
Glycerol 3-phosphate	C00093	171.0045	0.61
sn-glycero-3-Phosphoethanolamine	C01233	214.0504	2.06
Sphinganine 1-phosphate	C01120	380.2551	3.42
Butanoic/Butyric acid	C00246	87.0436	0.73
Pentanoate (valerate)	C00803	101.0593	1.04
Hexanoic acid (caproate)	C01585	115.0750	1.75
Heptanoic acid	C17714	129.0908	1.87
Octanoic acid (caprylic acid)	C06423	143.1066	1.99
Nonanoic acid (pelargonic acid)	C01601	157.1223	2.10
Decanoic acid (capric acid)	C01571	171.1381	2.16
Dodecanoic acid (lauric acid)	C02679	199.1696	2.34
Tetradecanoic acid (myristic acid)	C06424	227.2012	2.57
Hexadecanoic acid (palmitic acid)	C00249	255.2328	2.91
Octadecanoic acid (stearic acid)	C01530	283.2641	3.42
Tetradecenoic acid (myristoleic acid)	C08322	225.1855	2.38
Hexadecenoic acid (Palmitoleic acid)	C08362	253.2172	2.62
Octadecenoic acid (Oleic acid)	C00712	281.2485	2.95
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.2329	2.65
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.2173	2.47
Dodecanedioic acid	C02678	229.1442	1.75
METABOLITES_END
#END