#METABOLOMICS WORKBENCH Ghizal_20231011_203017 DATATRACK_ID:4393 STUDY_ID:ST002926 ANALYSIS_ID:AN004799 PROJECT_ID:PR001818
VERSION             	1
CREATED_ON             	October 12, 2023, 8:53 am
#PROJECT
PR:PROJECT_TITLE                 	Multi-“omics” analysis reveals the orphan P. falciparum protein kinase PfPK8
PR:PROJECT_TITLE                 	regulates multi-gene family expression
PR:PROJECT_SUMMARY               	Protein kinases are a large group of proteins that serve regulatory and
PR:PROJECT_SUMMARY               	signalling functions in eukaryotic cells. Whilst kinases can be readily
PR:PROJECT_SUMMARY               	identified by highly conserved kinase domains, the downstream function of many
PR:PROJECT_SUMMARY               	protein kinases remains unknown, even more so for kinases of divergent
PR:PROJECT_SUMMARY               	eukaryotes, such as the Plasmodium parasites that cause malaria. PfPK8
PR:PROJECT_SUMMARY               	(PF3D7_0203100) is an orphan kinase in Plasmodium falciparum that bears some
PR:PROJECT_SUMMARY               	homology to STE kinases but has no known function. To reveal the function of
PR:PROJECT_SUMMARY               	PfPK8 we investigated PfPK8 knockout parasites with an untargeted multi-omics
PR:PROJECT_SUMMARY               	workflow. Phosphoproteomics analysis identified six putative phosphorylation
PR:PROJECT_SUMMARY               	targets in the parasite nucleus, including another kinase, a histone
PR:PROJECT_SUMMARY               	acetyltransferase, and three transcription-associated proteins, including the
PR:PROJECT_SUMMARY               	transcription factor AP2-12 (PF3D7_1239200). Untargeted metabolomics and
PR:PROJECT_SUMMARY               	proteomics analysis demonstrated no impact of the PfPK8 knockout on metabolism
PR:PROJECT_SUMMARY               	but revealed differential regulation of exported surface proteins from
PR:PROJECT_SUMMARY               	multi-gene families. Transcriptomics analysis confirmed differential expression
PR:PROJECT_SUMMARY               	of these multi-gene family proteins, particularly de-repression of var genes
PR:PROJECT_SUMMARY               	encoding PfEMP1 variants. DAP-seq analysis of genes bound to the AP2-12
PR:PROJECT_SUMMARY               	transcription factor also identified significant enrichment of var genes, with
PR:PROJECT_SUMMARY               	significant overlap between the group B/C and C var genes enriched in both the
PR:PROJECT_SUMMARY               	PfPK8-KO transcriptomics and AP2-12 DAP-seq analysis. Overall, this study
PR:PROJECT_SUMMARY               	revealed that the primary function of PfPK8 is to regulate transcription of
PR:PROJECT_SUMMARY               	antigenic variant genes via phosphorylation of nuclear targets including the
PR:PROJECT_SUMMARY               	AP2-12 transcription factor.
PR:INSTITUTE                     	Monash University
PR:LAST_NAME                     	Siddiqui
PR:FIRST_NAME                    	Ghizal
PR:ADDRESS                       	381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
PR:EMAIL                         	ghizal.siddiqui@monash.edu
PR:PHONE                         	99039282
#STUDY
ST:STUDY_TITLE                   	Multi-“omics” analysis reveals the orphan P. falciparum protein kinase PfPK8
ST:STUDY_TITLE                   	regulates multi-gene family expression
ST:STUDY_SUMMARY                 	Protein kinases are a large group of proteins that serve regulatory and
ST:STUDY_SUMMARY                 	signalling functions in eukaryotic cells. Whilst kinases can be readily
ST:STUDY_SUMMARY                 	identified by highly conserved kinase domains, the downstream function of many
ST:STUDY_SUMMARY                 	protein kinases remains unknown, even more so for kinases of divergent
ST:STUDY_SUMMARY                 	eukaryotes, such as the Plasmodium parasites that cause malaria. PfPK8
ST:STUDY_SUMMARY                 	(PF3D7_0203100) is an orphan kinase in Plasmodium falciparum that bears some
ST:STUDY_SUMMARY                 	homology to STE kinases but has no known function. To reveal the function of
ST:STUDY_SUMMARY                 	PfPK8 we investigated PfPK8 knockout parasites with an untargeted multi-omics
ST:STUDY_SUMMARY                 	workflow. Phosphoproteomics analysis identified six putative phosphorylation
ST:STUDY_SUMMARY                 	targets in the parasite nucleus, including another kinase, a histone
ST:STUDY_SUMMARY                 	acetyltransferase, and three transcription-associated proteins, including the
ST:STUDY_SUMMARY                 	transcription factor AP2-12 (PF3D7_1239200). Untargeted metabolomics and
ST:STUDY_SUMMARY                 	proteomics analysis demonstrated no impact of the PfPK8 knockout on metabolism
ST:STUDY_SUMMARY                 	but revealed differential regulation of exported surface proteins from
ST:STUDY_SUMMARY                 	multi-gene families. Transcriptomics analysis confirmed differential expression
ST:STUDY_SUMMARY                 	of these multi-gene family proteins, particularly de-repression of var genes
ST:STUDY_SUMMARY                 	encoding PfEMP1 variants. DAP-seq analysis of genes bound to the AP2-12
ST:STUDY_SUMMARY                 	transcription factor also identified significant enrichment of var genes, with
ST:STUDY_SUMMARY                 	significant overlap between the group B/C and C var genes enriched in both the
ST:STUDY_SUMMARY                 	PfPK8-KO transcriptomics and AP2-12 DAP-seq analysis. Overall, this study
ST:STUDY_SUMMARY                 	revealed that the primary function of PfPK8 is to regulate transcription of
ST:STUDY_SUMMARY                 	antigenic variant genes via phosphorylation of nuclear targets including the
ST:STUDY_SUMMARY                 	AP2-12 transcription factor.
ST:INSTITUTE                     	Monash University
ST:LAST_NAME                     	Siddiqui
ST:FIRST_NAME                    	Ghizal
ST:ADDRESS                       	381 Royal Parade, Parkville, Melbourne, Victoria, 3052, Australia
ST:EMAIL                         	ghizal.siddiqui@monash.edu
ST:PHONE                         	99039282
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Plasmodium falciparum
SU:TAXONOMY_ID                   	5833
#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           	-	CP_10g2_2	treatment:10g2 clone PfPK8KO-1	cell_type=iRBC; RAW_FILE_NAME=CP_10g2_2
SUBJECT_SAMPLE_FACTORS           	-	CP_10g2_3	treatment:10g2 clone PfPK8KO-2	cell_type=iRBC; RAW_FILE_NAME=CP_10g2_3
SUBJECT_SAMPLE_FACTORS           	-	CP_10g2_4	treatment:10g2 clone PfPK8KO-3	cell_type=iRBC; RAW_FILE_NAME=CP_10g2_4
SUBJECT_SAMPLE_FACTORS           	-	CP_10g2_5	treatment:10g2 clone PfPK8KO-4	cell_type=iRBC; RAW_FILE_NAME=CP_10g2_5
SUBJECT_SAMPLE_FACTORS           	-	CP_11c_2	treatment:11c clone PfPK8KO-1	cell_type=iRBC; RAW_FILE_NAME=CP_11c_2
SUBJECT_SAMPLE_FACTORS           	-	CP_11c_3	treatment:11c clone PfPK8KO-2	cell_type=iRBC; RAW_FILE_NAME=CP_11c_3
SUBJECT_SAMPLE_FACTORS           	-	CP_11c_4	treatment:11c clone PfPK8KO-3	cell_type=iRBC; RAW_FILE_NAME=CP_11c_4
SUBJECT_SAMPLE_FACTORS           	-	CP_11c_5	treatment:11c clone PfPK8KO-4	cell_type=iRBC; RAW_FILE_NAME=CP_11c_5
SUBJECT_SAMPLE_FACTORS           	-	CP_2c_2	treatment:2c HA control-1	cell_type=iRBC; RAW_FILE_NAME=CP_2c_2
SUBJECT_SAMPLE_FACTORS           	-	CP_2c_3	treatment:2c HA control-2	cell_type=iRBC; RAW_FILE_NAME=CP_2c_3
SUBJECT_SAMPLE_FACTORS           	-	CP_2c_4	treatment:2c HA control-3	cell_type=iRBC; RAW_FILE_NAME=CP_2c_4
SUBJECT_SAMPLE_FACTORS           	-	CP_2c_5	treatment:2c HA control-4	cell_type=iRBC; RAW_FILE_NAME=CP_2c_5
#COLLECTION
CO:COLLECTION_SUMMARY            	Highly synchronised parasites were harvested by magnet purification (Ribaut et
CO:COLLECTION_SUMMARY            	al., 2008). 140 µL of 100% methanol was added to 5 x 107 parasites to extract
CO:COLLECTION_SUMMARY            	metabolites. Samples were incubated at 4 °C for 1 h on a vortex shaker (Select
CO:COLLECTION_SUMMARY            	Bioproducts). Samples were centrifuged at 21,000 x g for 5 min and the
CO:COLLECTION_SUMMARY            	particle-free supernatant stored at – 80 °C until analysis.
CO:SAMPLE_TYPE                   	Blood (whole)
#TREATMENT
TR:TREATMENT_SUMMARY             	untargeted metabolomics was performed on PfPK8-KO clone 10g2 and clone 11c, and
TR:TREATMENT_SUMMARY             	on PfPK8-HA clone 2c (control).
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Highly synchronised parasites were harvested by magnet purification (Ribaut et
SP:SAMPLEPREP_SUMMARY            	al., 2008). 140 µL of 100% methanol was added to 5 x 107 parasites to extract
SP:SAMPLEPREP_SUMMARY            	metabolites. Samples were incubated at 4 °C for 1 h on a vortex shaker (Select
SP:SAMPLEPREP_SUMMARY            	Bioproducts). Samples were centrifuged at 21,000 x g for 5 min and the
SP:SAMPLEPREP_SUMMARY            	particle-free supernatant stored at – 80 °C until analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	QExactive
CH:COLUMN_NAME                   	Merck SeQuant ZIC-pHILIC (150 x 4.6mm,5um)
CH:SOLVENT_A                     	100% water; 20 mM ammonium carbonate
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0% B to 50% B over 15 min, then to 5% B at 18 min until 21 min, increasing to
CH:FLOW_GRADIENT                 	80% B at 24 min until 32 min.
CH:FLOW_RATE                     	0.3 ml/min
CH:COLUMN_TEMPERATURE            	25
#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                   	The MS was fitted with a heated electrospray source that switched between
MS:MS_COMMENTS                   	positive and negative ionisation modes. The MS operated at a mass resolution of
MS:MS_COMMENTS                   	35,000 from m/z 85 to 1,050.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak height
MS_METABOLITE_DATA_START
Samples	CP_10g2_2	CP_10g2_3	CP_10g2_4	CP_10g2_5	CP_11c_2	CP_11c_3	CP_11c_4	CP_11c_5	CP_2c_2	CP_2c_3	CP_2c_4	CP_2c_5
Factors	treatment:10g2 clone PfPK8KO-1	treatment:10g2 clone PfPK8KO-2	treatment:10g2 clone PfPK8KO-3	treatment:10g2 clone PfPK8KO-4	treatment:11c clone PfPK8KO-1	treatment:11c clone PfPK8KO-2	treatment:11c clone PfPK8KO-3	treatment:11c clone PfPK8KO-4	treatment:2c HA control-1	treatment:2c HA control-2	treatment:2c HA control-3	treatment:2c HA control-4
4-Amino-4-deoxychorismate	73762	82506	112494	82230	81477	47497	37561	73399	82699	56857	83317	46841
Orotidine	420486	281545	384746	270122	597122	415991	494717	389665	442541	432860	503770	358036
3',5'-Cyclic AMP	108130	92920	95469	97740	140607	89558	99092	89400	122466	122928	126644	117174
IMP	5102534	4494881	6331046	4603381	4167195	3377024	3786868	3969118	4233300	4886165	5813051	4325639
Glutamyl-Glutamate	135819	143203	107928	81596	195113	112187	111566	99723	142794	173937	138714	79755
dTMP	4378435	4003115	9482012	3656994	5158244	3131543	4203784	2407378	5081041	6824441	9421073	3929619
1-(5-Phosphoribosyl)imidazole-4-acetate	159991	140022	166792	96111	286709	157866	177538	194211	204297	169067	204029	132731
Asp-Asp-Gly	143870	104104	122693	101090	135135	98855	89490	108437	122775	114676	117525	130296
ADP	1845365	1770408	3135971	3045632	2087320	1288458	1638288	2172927	2157160	1656096	2382288	2029357
dADP	65558	58273	134252	99507	82752	73136	83082	81158	109230	43992	126736	79280
dTDP	400090	307459	568909	516046	498070	304474	414194	444454	483909	369835	525035	441067
L-alpha-glutamyl-L-hydroxyproline	91046	55298	72546	59819	103097	55459	54630	66793	73161	47403	67557	57429
ATP	418913	425176	453646	529716	706405	386528	251991	431436	671608	319988	406772	257638
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one	150031	127243	147334	146497	100077	110323	122790	75359	98193	90820	100476	124455
dTTP	148405	112354	87695	152429	207779	109796	95086	115239	181322	105783	110214	57482
5-Methyldeoxycytidine diphosphate	136408	78080	117107	90187	182695	107510	122914	123901	125738	114243	149730	120532
Asn-Cys-Cys	224232	308483	155944	231491	200563	274338	247618	233886	254166	244080	146458	277401
2-Quinolinecarboxylic acid	42650	176650	0	0	59634	105911	190151	57488	91120	73391	58696	0
Phe-Gly	430697	386627	465465	563385	387895	346683	360584	516773	260517	315895	512163	602708
N-Acetyl-aspartyl-glutamate	237678	202346	352690	165166	284799	155288	222686	184778	225977	208562	331198	139036
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid	175871	107827	183080	126737	232844	190668	138750	128284	228811	153950	239151	100366
N-Succinyl-LL-2,6-diaminoheptanedioate	157480	123317	116642	88350	217181	114361	125666	144030	126160	105322	131984	109581
gamma-L-Glutamyl-L-cysteinyl-beta-alanine	340451	299070	389996	331992	436728	251949	240294	301392	321213	300737	376759	251680
Glu-Cys-Cys	63127	107027	77510	41109	111704	51324	40797	62447	56835	65446	92616	41417
L-isoleucyl-L-proline	1200753	1101694	1203573	1107544	1208672	1011151	1149285	1211908	992202	1031447	1015216	1002772
Leucyl-Hydroxyproline	82350	78717	87539	76038	78355	68036	58753	70582	123345	79629	87126	78609
CMP-2-aminoethylphosphonate	5791696	4088453	4328090	4112701	7709552	4465781	4727859	6012484	6156358	5169109	5269292	5214334
CDP-ethanolamine	8230596	5630712	6181287	6657662	10369188	5453907	5766341	7609355	6762325	5647937	6234197	6195047
Butyl butyryllactate	1804295	1962582	2069006	1996809	1725135	1727181	1738646	1753777	1793492	1815628	1906226	1670063
Ile-Ala-Gly	239429	198760	239042	214396	154585	92035	173027	201887	77044	142323	179155	192846
Apiole	370263	373048	385957	348855	368545	328986	372507	349574	350758	323208	368771	306955
Slaframine	166639	107243	120004	120102	129741	147951	117110	98714	171966	124257	175899	131914
Glu-Gly-Val	664970	603729	797056	815826	545838	385413	562273	618026	402437	472012	730573	588796
N4-(Acetyl-beta-D-glucosaminyl)asparagine	113557	231006	73236	49580	173102	123339	26324	41630	99121	163686	96299	16093
N-(3-oxooctanoyl)-L-homoserine	132431	137911	168458	148093	165910	145818	145200	151414	153824	141651	154258	176295
3-Oxododecanoic acid	663161	705965	809529	670555	579519	505885	579993	581937	583034	603298	702891	621928
Dodecanedioic acid	1563278	1844570	1881613	1607034	1535828	1534030	1592062	1610489	1548172	1719511	1622746	1528696
Galactinoldihydrate	0	12158	334436	0	29393	15899	42880	12321	12860	14224	82157	0
Phe-Asp	128734	124286	169194	171100	122573	80909	118587	141196	97636	99639	151410	136006
4-Nitrophenyl-3-ketovalidamine	75380	56445	65903	68773	102704	72988	72047	73004	72382	70081	78083	82867
Ala-Asp-Asp-Gly	70244	44377	62196	57358	100995	50532	58239	70637	70500	62816	59243	53219
Ala-Ala-Asp-Cys	119341	100394	101354	126447	172934	76302	61405	137074	131556	95077	102234	88925
Glu-Ser-Val	1578408	1458356	2023601	2166314	1509165	1193863	1779584	2114081	1169417	1355657	2155494	2002050
Ala-Ala-Asn-Ser	165160	101228	96109	132192	162293	92033	82447	112768	137999	107303	107398	108538
FA oxo(13:0) tridecanoic acid	573468	677514	550231	667726	587601	494837	567106	528186	533196	534113	602463	579570
FA methyl(14:0) dodecanedioic acid	1415273	1667066	1450906	1492724	1482048	1269910	1319175	1307265	1412792	1335877	1274785	1258621
Met-Asp-Pro	21153	82427	0	0	51593	44029	0	0	56994	61119	0	0
Acetyl-maltose	94795	123493	84335	80045	111211	112358	102041	91690	100331	95280	75524	98014
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid	293621	303051	282830	325283	247586	223844	350578	294365	225831	260898	271811	305886
Glu-Ala-Ile	124150	119480	161538	181323	122241	97859	133110	168272	87841	135649	164193	134911
[FA oxo(14:0)] 3-oxo-tetradecanoic acid	565172	633379	611304	582976	579742	461211	464005	564960	470171	557019	458787	451299
FA methyl(15:0) tridecanedioic acid	1122638	1106835	1161070	1156750	1150309	985572	1111059	1060940	993946	1069565	1265154	1127238
dihydrohomopteroate	267126	131850	232288	131639	253954	121368	101682	157716	170403	155898	183891	112760
Trp-Asn	240330	194430	239282	243476	188462	164765	207359	246353	160783	192300	197165	208152
UDP-glucuronate	73904	78314	85615	74684	114776	81413	58706	80430	116846	74369	90130	52543
ADP-ribose	136756	109521	103705	99773	268360	149335	137787	143974	200548	159868	163119	97092
UDP-glucose	7890151	6839289	8320267	7615456	8926578	5697755	6239071	7027110	7548016	7004246	7550176	5841492
Ala-Val-Asp-Ser	568362	437558	559306	683529	342355	302199	332099	461116	351249	340209	414306	405132
FA methyl(16:0)] tetradecanedioic acid	869848	859278	963815	858681	835450	747413	861012	859778	823973	722385	912187	755760
Marimastat	106208	85482	146354	188163	0	106848	82396	128703	39901	92209	84871	122494
Asp-Glu-Glu-Gly	82373	44299	41905	44282	148779	60308	54316	76957	95845	48110	55296	44199
Cys-Cys-Gln-Pro	544719	365972	386301	430549	562305	457791	508478	590752	374086	411566	473340	447977
Tetranor-PGF1alpha	432225	437862	488769	451098	466527	457704	491544	471290	425356	467828	543988	474508
FA(16:1)	1546627	1327069	1450265	1066674	1984549	990454	984736	1055001	1564166	1228173	1290010	1084726
FA hydroxy(16:0)] hexadecanoic acid	317242	297286	319701	310035	335288	244691	270297	271574	290265	264628	255870	276786
UDP-N-acetyl-D-galactosamine	3874919	3244649	3407871	3296030	3435394	2132170	2435915	3097038	2788840	2658198	2993793	2573381
N-Undecylbenzenesulfonic acid	4824222	2906500	9690297	4066380	2447757	3393768	6760876	5603061	2018292	1052485	10439624	5835846
FA methyl(16:1)	806943	594434	752855	448908	1262590	538229	540260	577184	868297	744070	596002	475083
FA (17:0)	4030235	3299134	4805541	2789689	5643832	2800343	3257392	3284031	4079235	3341888	3714142	3138897
Kinobscurinone	1085866	817848	1172073	771219	1057871	507574	617334	705091	856361	705383	941513	606713
Ala-Asp-Gly-Tyr	281916	270499	308032	318432	213815	176394	208751	280735	177976	209092	264652	264479
Asn-Glu-Asp-Glu	111340	64517	55321	53469	201587	73529	75294	84834	141968	72466	64768	54728
Asn-Val-Asp-Pro	95912	58924	81500	95525	86706	44080	65844	91589	67018	44153	69477	99295
Asn-Met-Asp-Gln	288630	236292	134546	68649	1217805	286223	109402	96024	475221	469198	202896	90524
[FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid	1958929	1877767	1806790	1168240	2894262	1527233	1263947	1423139	2063347	1645475	1653546	1132157
2-Dodecylbenzenesulfonic acid	4304299	3041564	10486614	4520118	2445090	3037926	7005907	6284577	1945370	1205458	11192784	6814604
Asp-Met-Met-Thr	78848	167038	30956	17731	194000	130869	53204	19626	131602	169510	71774	0
Linoleate	6578794	4770589	6639333	3351328	9393206	4333594	4270907	3757848	6023109	5092961	5249522	3606067
Ala-Met-Met-Met	567549	333201	646503	334501	1864934	391546	356903	233654	788052	924812	634899	295219
[FA (18:1)] 9Z-octadecenoic acid	40897916	29372578	47179808	25583246	60023560	27064106	31842622	29844806	39997276	33019064	38345184	29845018
Phenolsulfonphthalein	21427082	15341705	14094728	13906219	22688034	14030752	11596723	13747065	18060886	17743082	15430818	12859760
Miroestrol	235795	243689	188522	185374	218366	228333	215346	203645	263615	222183	184121	213354
[PR] Abietic acid	594910	426231	569318	392549	1047933	382030	368203	327445	478229	420677	487337	286746
His-Met-Thr-Pro	113127	122663	125574	121896	116336	121815	108994	106461	135871	125899	97368	110897
FA (20:4)	1404359	1186774	1672408	782180	2348578	1121322	1098508	874345	1544068	1379203	1529145	756371
Arg-Met-Ser-His	169221	233904	287630	341402	213917	141319	187776	284650	183417	222756	350220	227839
[FA (20:1)] 11Z-eicosenoic acid	412121	270369	434669	265507	584723	263767	293118	372610	428621	351197	393620	298427
FA (20:0)	2165219	1588820	2126803	1168967	2879660	1530801	1587512	1751257	2078577	1840574	1771215	1423003
NAD+	34123052	26816018	31016932	31184006	41451580	27620650	29852630	34502828	36249608	30448362	33916160	30420410
Ala-Asp-Gln-Tyr	411439	331978	433252	435704	248312	193092	245042	337681	193287	254228	313381	341958
NADH	197084	146615	174438	130463	416003	171863	138845	145570	299174	248697	308821	133768
Ala-Phe-Ala-Arg	169003	141336	242156	291461	185364	168020	82582	150654	370316	148331	316265	73368
Arg-Cys-Cys-Tyr	0	50106	0	0	36333	80132	0	0	57351	59714	0	0
CoA	82258	72473	82712	71015	122795	79702	84164	94898	109687	103220	100709	61587
chromopyrrolate	246793	144631	145728	175162	177907	83419	91561	193806	175973	98333	92830	151355
Docosahexaenoicacid	273500	206748	286270	95281	507542	218861	270551	157291	386081	222493	285483	171551
[FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid	1262902	1040381	1313847	703572	2349880	1008702	1078994	821956	1502775	1287597	1568200	758349
[PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	1662224	1829135	2505034	1564664	1639054	1166602	1472758	1629618	1360077	1604277	1900306	1522106
LysoPE(18:1)	878083	1055811	671296	1079818	1048178	853718	935232	1423912	705078	1140423	1262425	963217
[PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	1083169	949489	1265529	838434	921842	711942	912987	1045788	795407	943348	1260045	882557
[PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	1967236	2055181	3455311	2135646	1954174	1608255	1848793	2242512	1771216	1903751	2257835	2089729
Asp-Ser-Tyr-Tyr	112080	179560	76874	41229	287358	257577	99783	58004	264111	200676	137718	44450
Gln-Leu-Lys-Tyr	285194	306588	307822	300398	241571	304348	303443	305833	196586	297401	302386	337039
Chenodeoxyglycocholate	303021	169203	171299	120103	271691	172655	186243	190026	224045	228479	167516	94107
[PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	2599148	4186330	11871369	7288398	4399384	2600785	2734086	3263384	5077539	3116395	5356775	2331765
Sucrose monopalmitate	442732	388650	449972	487098	425805	391802	484144	486956	489324	435769	470559	466385
Oxalate	191437	173959	177912	206916	226869	186568	174074	180868	185911	101109	113403	171321
Sulfoacetaldehyde	56293	73654	73534	49565	54692	48988	51807	45725	47680	54303	68477	47785
Sulfoacetate	95635	102484	89003	94003	83928	92861	92359	92322	83547	89171	91703	92185
Phosphonoacetaldehyde	954599	777230	1022451	712702	1622660	1209945	1354950	1060961	1079722	1192930	1416566	884257
Ethanolamine phosphate	23461456	15366049	16879130	15394263	27152382	15009850	15652568	19705298	18830894	16042898	16892010	15837768
Arg-Phe-Phe-Arg	90989	94599	91392	102933	98465	92983	87059	83171	109822	115984	92377	88844
[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine	219803	242852	385507	336765	207801	202043	188492	178447	164132	185657	248692	194902
PE(32:1)	310306	429972	346473	343215	275084	230574	268844	313234	250116	265369	234038	260006
PG(32:1)	1951823	2205375	2064408	1690011	1619059	1388206	1159594	1867834	1516136	1463606	1287781	1491180
PG(33:1)	1290912	1348295	1472890	1181624	1394824	1100118	871656	1362751	1420886	1217153	1170808	1292864
PC(31:1)	2401456	2572438	4630752	3032514	3046313	2081146	1898911	2234087	2780027	2147255	2750859	1984009
N-Methylethanolamine phosphate	190087	121373	152079	139215	276411	107745	155878	154587	145237	144561	144803	111712
Pyruvate	80428	95988	59371	43327	107466	77584	45852	49901	104515	105803	58875	43813
Phosphoenolpyruvate	551056	451236	276568	357491	760097	513651	413558	497519	592908	488841	382139	297901
(S)-Lactate	18495168	10776900	14767136	8113097	27264040	11967404	12473013	9612995	18082296	14255500	16441915	8018970
D-Glycerate	83676	64119	65365	41809	99542	63817	65935	56547	85520	70781	72794	50910
3-sulfopropanoate	104824	129571	112348	124814	119319	117207	117945	96634	121798	135977	133891	154675
L-Cysteine	28352	34317	10097	5700	30504	31925	9544	0	57444	35665	10420	0
L-cysteine sulfinate	42038	59900	44242	17964	75292	71503	0	13947	57646	71864	25022	14829
Glycerone phosphate	660435	725939	345509	253353	921169	656555	313896	327716	683947	744658	384956	253248
3-Phospho-D-glycerate	1430418	1161376	836870	889832	1993796	1183002	720028	984655	1608700	1078431	989462	603097
N,N'-Dimethylurea	106528	59514	69701	67587	109477	73971	83309	92270	77899	71515	116215	65514
O-Phospho-L-serine	1830423	1433172	1664110	1447083	2436837	1637885	1600878	1829376	2167555	1639724	1834684	1622815
Glycerol	155891	143497	185421	117634	284723	138631	131952	129776	150092	145157	157579	206995
sn-Glycerol 3-phosphate	7582694	7582297	6983760	6322613	8126587	6357636	6269136	6545254	7874920	7913498	8143761	6160362
PG(34:3)	5616535	5445940	6474543	4327354	4999656	4327849	4436413	5642544	5156638	5245558	5019084	4422073
PS(16:0/18:2(9Z,12Z))	50802	54335	142323	77777	53627	55312	45552	41976	62634	54957	78086	44375
PG(34:2)	12852827	12152925	14717209	9489864	12346497	10425176	10280206	12501767	12298230	11685635	11531037	10003386
PG(34:1)	26494184	26232480	29997122	23249386	28036058	21957582	20731248	26950564	26864242	25039656	23544688	21780886
IPC(d34:0)	173480	307090	256170	226944	296207	241946	247270	204804	230729	193093	224415	208963
PG(35:3)	913538	764724	824327	645288	759235	553882	536694	722624	730793	581202	644799	633669
PE(36:3)	738454	792444	820789	703847	790305	689482	638635	694656	871250	691072	691683	632026
PG(35:2)	2068041	1829028	1856511	1535800	1723960	1297939	1294102	1853577	1726897	1483085	1496974	1465000
PG(36:5)	2678877	2228871	2907449	1977746	3030055	2296720	2655589	3006386	2477298	2650245	2719604	2379094
PS(36:4)	1977407	2198137	2446566	1798722	1997150	1726492	1541489	1871472	1680823	1808578	1964895	1629811
PG(36:2)	21670910	19377148	21836860	17238704	22455456	16986222	16938048	22613634	23010804	20077770	17828476	18542888
[SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine	244998	356698	485681	437427	252198	246139	223358	255982	211500	226715	300620	256739
PI(34:2)	1326280	1415718	1350188	1275856	1249451	1231109	1149261	1320808	1539868	1129267	1429551	1061196
PS(38:6)	602673	696911	736521	521869	787099	685446	651159	523002	599920	694892	650694	570742
PG(38:6)	1292775	1226302	1410941	997849	1678746	1181677	1323150	1488135	1171064	1328680	1364351	1106117
PG(38:5)	4354723	4047923	4955512	3150455	4806366	4167372	4436538	4401617	4344568	4473225	4625254	3421540
PG(38:4)	2314430	2348435	2803467	2077052	2878753	2252187	2537737	2602857	2465131	2758572	2509683	2380998
PI(36:4)	966051	702094	989002	927544	989295	910989	790318	899433	997579	817461	842399	678405
PI(36:3)	2625124	2376398	2327349	2487016	2597510	2741581	2244313	2505052	2979422	2340336	2604394	2329246
PG(40:7)	336328	304775	340396	326184	487474	300008	397816	399605	351875	415204	366807	298475
PS(40:6)	4082650	4958666	4758727	4706235	3516640	3408394	3058638	2997749	3587418	3291310	3515967	2915626
PG(40:6)	1102309	922359	1118404	728518	1330503	1034616	1316942	1119973	1097494	1127120	1313295	1117135
PG(40:5)	843795	1012056	1181212	779821	1226885	1008823	1138419	964320	1031039	1107225	1149757	804927
PI(38:5)	1016138	1354678	1359337	1269567	1518304	1695287	1239700	1099263	1289099	1198132	1414666	927359
PI(38:4)	1420458	1711117	1596367	1534692	1590406	1892882	1576255	1469977	1666256	1616145	1624024	1380024
PI(40:5)	700820	844130	962963	866394	950970	1143121	954447	979742	989974	1058665	1022790	645804
Phosphodimethylethanolamine	1484792	1257838	1731839	1147891	2193070	1531111	1849853	1444847	1561449	1762477	2338110	1375105
2-oxobut-3-enanoate	781116	944803	977237	858030	909100	786320	845859	908579	916984	975406	1043325	950582
2-Oxobutanoate	919464	873480	1135727	906875	1114804	691013	1450533	1359236	1013854	988343	1266628	1439855
Succinate	10045211	6038389	7389698	7424333	13485120	5153404	6347508	7938246	7336124	6027100	6417725	5715375
(S)-Malate	21901612	21390934	29781880	23747816	31262454	20675984	26295864	21951134	34128560	32535652	46889000	28704772
(R,R)-Tartaric acid	370237	381213	395670	352214	383328	407438	350549	350301	407925	387221	409626	366733
L-Aspartate	68914272	67596992	60814508	57777620	89337352	67298480	61104900	73371848	65906012	65809244	66502412	54960324
[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid	1952926	1237688	1287982	1283136	2089798	1196179	1892558	1548554	1517428	1436756	1656634	1601662
D-Erythrose 4-phosphate	225261	168983	115539	84291	267825	182528	82737	140258	241983	157639	127252	108247
Gly-Ser	402566	377493	314157	262955	447688	355325	262295	280575	408424	405444	312307	254435
D-Ribose	106524	171007	67855	48102	189728	121618	49288	54393	135745	157360	74963	23298
D-Arabinonate	575582	445332	523197	449976	743159	499696	545592	592346	536818	505627	668066	553267
D-Ribose 5-phosphate	2702528	2772131	1642298	1151527	2663491	2332644	1286387	1282641	2290955	3150304	1960106	1154667
2-C-Methyl-D-erythritol 4-phosphate	407890	1116018	272952	170397	798511	841492	170736	188912	807912	833822	326250	98300
sn-glycero-3-Phosphoethanolamine	1062643	890124	1008504	800281	1102406	751964	975841	938754	895878	905926	1156869	915413
Orotate	165230	141235	233232	188107	710915	495893	956990	564632	386256	466843	812989	670062
Thymine	165861	56737	196036	137245	518423	113453	146988	95212	214241	145823	234617	100351
(S)-Dihydroorotate	465659	406987	690780	238767	864495	526259	547824	263966	857097	873733	1198090	325214
2-Hydroxy-2,4-pentadienoate	499343	816059	276154	137887	932876	647711	223468	207937	755853	824412	305290	119122
Mesaconate	152145	84407	110535	113723	153365	113857	128002	131743	181268	147222	143167	130587
2-Oxoglutarate	23399926	14678308	23960418	20310088	23683652	15842415	20831330	24067702	22826030	19299846	27353652	22749776
5-Oxoproline	4744731	7232277	6085086	5665693	7063576	7410755	5895980	7382979	5475344	7937110	7258209	5203346
2-Oxoglutaramate	567752	515845	491894	365503	440482	348577	376465	347719	390339	367170	541254	325509
(S)-2-Acetolactate	859028	1009105	752645	940954	898247	912517	800679	867879	799747	979234	1024078	796796
phosphinomethylisomalate	198217	145601	222310	152028	150458	87458	111480	112963	122267	120412	229674	180374
PG(54:0)	183741	266151	215413	191788	92000	102499	238221	106869	208495	183358	237024	181219
N-Carbamyl-L-glutamate	2974421	1904994	2284368	1985724	3324120	1869976	2162065	2362995	2556533	2103886	2279394	2174377
(S)-2-Aceto-2-hydroxybutanoate	169163	150757	154900	145070	159538	147405	153723	173314	149128	142556	152086	141813
3-Ethylmalate	86507	86045	82677	68560	110096	87144	68959	68831	92751	89808	77463	73847
D-Glucono-1,5-lactone	181820	87942	143397	80811	201757	216989	271024	123061	227069	195823	297269	104721
D-Galacturonate	110868	117358	125270	67768	160726	116932	115057	98591	147732	148962	145083	71956
N-Amidino-L-glutamate	595011	445776	417482	410214	725798	452837	460540	513707	523737	451646	482472	430046
4-Hydroxy-4-methylglutamate	599990	413557	747336	605515	995367	368857	291561	607181	942570	424878	606666	333355
D-myo-Inositol 1,2-cyclic phosphate	1243226	892280	1213871	1153111	1179884	732940	843531	1020843	997159	875710	1098184	1051082
N-gamma-Acetyldiaminobutyrate	262354	213631	255127	278518	234776	168500	179305	235119	175491	206608	249849	232469
N5-formyl-N5-hydroxy-L-ornithine	715896	629134	680072	698866	578030	470316	570379	649678	473297	611432	681154	663700
Serinyl-Serine	177227	116990	174167	159112	202075	119149	131878	132112	165240	118264	148367	133151
D-Fructose	2130843	1935528	1580218	1201363	2786508	1642469	1262939	1155920	2121288	2005821	1602577	1022392
D-Gluconic acid	12061199	8878013	11482424	9701873	14657289	8146815	8753372	11484435	11209708	9101430	10716374	8210518
6-Phospho-D-gluconate	431555	387305	485514	454695	575564	343122	257580	464552	510415	355468	424277	317421
D-Glucose 6-phosphate	2926197	2447239	2217260	1648374	3109824	1962027	1567938	1626160	2867380	2488853	2120594	1449722
Glycerophosphoglycerol	4220978	3551777	5927077	4928309	4594064	2597187	3133711	4546129	3726752	3430058	5355554	3938612
D-Mannitol 1-phosphate	9915972	10789026	10380281	9996368	10529457	8815934	6757468	9494590	8360441	12134413	9859688	10001238
cis-Aconitate	430305	387090	456149	405134	695281	369672	481967	414155	508645	526076	565759	366629
Hydantoin-5-propionate	1906286	2010817	2605720	2692826	1665323	1488413	2052259	2394483	1349160	1754443	2470555	2321956
Citrate	7882047	8688569	11314156	8034972	15731374	7976466	8348841	9341688	10899657	8615504	9369671	6553200
S-Cysteinosuccinic acid	139193	92784	127331	95210	151626	70161	79701	85728	113139	102218	119340	92148
L-prolyl-L-glycine	177634	142603	155519	159820	174171	125304	161821	156444	143517	163783	178158	152598
L-beta-aspartyl-L-serine	992866	735856	905058	936035	807516	556062	835459	975611	615994	726650	907244	1027057
N-Acetylmethionine	847362	432152	770029	647628	825614	377316	567105	549072	540497	466560	764592	491148
N-Acetylornithine	208020	155578	197091	179579	153992	107544	141509	159745	109732	126811	165235	160908
ethyl-(2R)-methyl-(3S)-hydroxybutanoate	133837	136750	161003	113883	149189	142233	166840	134071	109884	125831	151519	137732
D-Sedoheptulose 7-phosphate	1947302	1364976	1337705	1170288	1554968	1161501	1135535	1166123	1624572	1616687	1421652	1099562
1-Deoxy-D-altro-heptulose 7-phosphate	513065	628608	619090	610984	471692	439681	473891	612119	440763	584016	692363	530655
6-formyl-H2-pterin	32325	46053	41288	45943	37504	49643	36669	63900	42846	45730	27879	51373
5-Acetyl-2,4-dimethyloxazole	3444448	2610000	3271997	2789610	2793744	2578351	3119988	2540904	2246960	2928927	3677928	3131306
(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate	142910	140885	144265	126374	161365	102886	122397	171325	173218	137405	148065	135213
Decitabine	52731	47435	47379	24213	82211	49814	37290	43261	54139	49232	40987	35597
Pyridoxine phosphate	271128	203364	252544	202109	277410	170572	189447	208628	229411	197128	238357	192114
Suberic acid	119080	89325	114396	109858	100577	111504	97317	106919	96532	99968	100572	99578
N-Acetyl-L-citrulline	177462	157934	251656	234961	179734	134584	103570	188930	163678	148910	178544	131727
Ala-Gly-Ser	1236530	911352	1220520	1270618	1003932	627424	840965	1123892	836110	798118	1109428	1148287
L-Cysteinylglycinedisulfide	0	63456	0	0	32013	54771	0	0	46507	36772	0	0
octulose 8-phosphate	262402	219625	286751	273261	291809	214955	256768	306881	249998	237320	295959	267070
HEPES	499926144	471767872	394473280	327817664	606521408	401828800	281164896	311046560	498555552	508275808	385253504	266462432
Phthalate	1212876	1338826	1229664	1248426	1404758	1291872	1238483	1313774	1285506	1360007	1294674	1419694
3,4-Dihydroxymandelaldehyde	395384	307687	450782	226916	675536	442350	509756	371341	450927	547639	585824	362103
dUMP	188758	235033	337714	171198	270711	160484	173926	100258	209418	339314	260741	152302
UMP	10840104	9534741	17742694	10396013	11699258	7498878	11001247	8617122	10468095	12486961	16271532	11028092
UDP	1186138	840877	1683404	2001721	1517266	798267	1279228	1587327	1463408	866546	1470047	1555806
dCMP	948458	806459	1331632	874729	1067094	719846	917334	635615	1020973	1151290	1570442	975496
UTP	146260	131762	145157	167274	271998	121379	81736	146019	181351	96443	110643	85887
dCDP	103569	81217	204846	123657	123153	84634	116128	109865	115756	103239	190076	130601
N2-Succinyl-L-ornithine	2011404	1811812	2582826	2128304	2241640	1490232	1931597	2189218	1732041	1859289	2406055	2150241
9-Oxononanoic acid	993778	947682	1036140	876225	795764	933427	839971	915034	862246	944162	978787	892256
2(alpha-D-Mannosyl)-D-glycerate	133426	100299	92260	94468	89810	78332	80752	63467	95799	92574	108079	70664
Pantothenate	122511	96763	84288	52167	166779	86593	70304	64783	111308	121773	92320	52788
Ile-Ala	1533385	1197638	1708473	1922678	957613	888700	948883	1609475	873845	898297	1280931	1429194
D-4'-Phosphopantothenate	2822117	2528533	2922233	2558343	3401308	2188339	2650608	2777756	2907903	2667155	3319198	2530983
sn-glycero-3-Phospho-1-inositol	523293	369881	517313	425315	617278	328302	481887	470042	458446	470603	583431	536967
3-Methyleneoxindole	0	55574	0	43335	26871	311549	29026	48805	14805	55370	0	27014
2,5,6-Trihydroxy-5,6-dihydroquinoline	99687	89027	61169	39549	131671	71031	62305	52789	101224	85914	59044	50421
Hydroxymethylphosphonate	389070	449030	369134	321974	445006	267776	239007	291970	368849	361755	354539	271710
chromate	62375	100364	52881	50212	84496	132792	56925	33182	107439	58906	40553	73111
Orthophosphate	21505126	18976518	21940092	21027742	20063952	17744600	18415496	21068190	20447940	18996136	23027602	20270204
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention time	Mass	KEGGid	HMDBID	Lmid	InchiKEY
4-Amino-4-deoxychorismate	12.84529381	225.0635744	C11355	0	0	OIUJHGOLFKDBSU-HTQZYQBOSA-N
Orotidine	11.92048537	288.0594733	0	HMDB00788	0	FKCRAVPPBFWEJD-XVFCMESISA-N
3',5'-Cyclic AMP	9.291884422	329.0523126	C00575	HMDB00058	0	IVOMOUWHDPKRLL-KQYNXXCUSA-N
IMP	15.17804207	348.0471259	C00130	HMDB00175	0	GRSZFWQUAKGDAV-KQYNXXCUSA-N
Glutamyl-Glutamate	14.28307816	274.0803739	0	HMDB28818	0	KOSRFJWDECSPRO-UHFFFAOYSA-L
dTMP	12.68644683	322.056611	C00364	HMDB01227	0	GYOZYWVXFNDGLU-XLPZGREQSA-N
1-(5-Phosphoribosyl)imidazole-4-acetate	14.17660768	338.0515043	C04437	HMDB06032	0	RDQUQBHPMYFYMX-PEBGCTIMSA-N
Asp-Asp-Gly	16.78138555	305.0859325	0	0	0	0
ADP	14.84603701	427.0294641	C00008	HMDB01341	0	XTWYTFMLZFPYCI-KQYNXXCUSA-N
dADP	14.02397817	411.034528	C00206	HMDB01508	0	DAEAPNUQQAICNR-RRKCRQDMSA-N
dTDP	14.3132281	402.0226227	C00363	HMDB01274	0	UJLXYODCHAELLY-XLPZGREQSA-N
L-alpha-glutamyl-L-hydroxyproline	12.58407192	260.1006951	0	HMDB11161	0	NRSOKLBABRGMGJ-UHFFFAOYSA-N
ATP	16.11933776	506.9956481	C00002	HMDB00538	0	ZKHQWZAMYRWXGA-KQYNXXCUSA-N
1,6,6-Trimethyl-2,7-dioxabicyclo[3.2.2]nonan-3-one	4.357427262	184.1099147	C04718	0	0	KAUZXNDCPVMFCH-UHFFFAOYSA-N
dTTP	15.57265104	481.9893799	C00459	HMDB01342	0	NHVNXKFIZYSCEB-XLPZGREQSA-N
5-Methyldeoxycytidine diphosphate	14.23773848	401.0387186	C04187	0	0	SHFOWZBOBJJZAP-XLPZGREQSA-N
Asn-Cys-Cys	14.47888657	338.0715165	0	0	0	0
2-Quinolinecarboxylic acid	7.801696905	173.0477517	C06325	HMDB00842	0	LOAUVZALPPNFOQ-UHFFFAOYSA-N
Phe-Gly	7.811751003	222.1002222	0	HMDB28995	0	GLUBLISJVJFHQS-UHFFFAOYSA-N
N-Acetyl-aspartyl-glutamate	12.43230743	304.0909471	C12270	HMDB01067	0	OPVPGKGADVGKTG-UHFFFAOYSA-N
2-Deoxy-2,3-dehydro-N-acetylneuraminic acid	12.26180875	291.0954632	C04580	0	0	JINJZWSZQKHCIP-IUSKBOIHSA-N
N-Succinyl-LL-2,6-diaminoheptanedioate	12.47766978	290.1115098	C04421	0	0	GLXUWZBUPATPBR-BQBZGAKWSA-N
gamma-L-Glutamyl-L-cysteinyl-beta-alanine	12.70224908	321.0993663	C04544	0	0	HKBNQXMLSMKLJV-BQBZGAKWSA-N
Glu-Cys-Cys	10.62725975	353.0713096	0	0	0	0
L-isoleucyl-L-proline	7.804397768	228.1473356	0	HMDB11174	0	BBIXOODYWPFNDT-UHFFFAOYSA-N
Leucyl-Hydroxyproline	12.55315912	244.1419243	0	HMDB28930	0	JCCZCUUYYHWRGX-UHFFFAOYSA-N
CMP-2-aminoethylphosphonate	15.10871976	430.0653699	C05673	HMDB60067	0	FBADRUOBFLBKJQ-PEBGCTIMSA-N
CDP-ethanolamine	16.12843329	446.0604682	C00570	HMDB01564	0	WVIMUEUQJFPNDK-PEBGCTIMSA-N
Butyl butyryllactate	4.320515951	216.1361463	0	HMDB37137	0	NORZZKKLCYMBBF-UHFFFAOYNA-N
Ile-Ala-Gly	7.797011439	259.1527841	0	0	0	0
Apiole	4.209036382	222.0891497	C10429	HMDB33776	0	QQRSPHJOOXUALR-UHFFFAOYSA-N
Slaframine	7.782183352	240.1473563	C06185	0	0	UQNSGOYQGBXKSN-MCIGGMRASA-N
Glu-Gly-Val	12.45588233	303.1431272	0	0	0	0
N4-(Acetyl-beta-D-glucosaminyl)asparagine	14.64872806	335.1328773	C04540	HMDB00489	0	YTTRPBWEMMPYSW-HRRFRDKFSA-N
N-(3-oxooctanoyl)-L-homoserine	12.41877192	259.1419106	0	0	0	0
3-Oxododecanoic acid	4.303189387	214.1569016	C02367	HMDB10727	LMFA01060091	DZHSPYMHDVROSM-UHFFFAOYSA-N
Dodecanedioic acid	4.20993865	230.1518679	C02678	HMDB00623	LMFA01170009	TVIDDXQYHWJXFK-UHFFFAOYSA-N
Galactinoldihydrate	13.80796567	378.1373535	0	HMDB11739	0	HGCURVXTXVAIIR-XIENVMDPSA-N
Phe-Asp	10.87075208	280.1059739	0	HMDB00706	0	YZQCXOFQZKCETR-UWVGGRQHSA-N
4-Nitrophenyl-3-ketovalidamine	13.85028865	296.1006513	C03995	0	0	JYWZXKMMEIJNKK-IGCXTIMSSA-N
Ala-Asp-Asp-Gly	16.71842397	376.1232506	0	0	0	0
Ala-Ala-Asp-Cys	12.76879374	378.1209469	0	0	0	0
Glu-Ser-Val	11.18381354	333.153739	0	0	0	0
Ala-Ala-Asn-Ser	13.41294161	361.1599731	0	0	0	0
FA oxo(13:0) tridecanoic acid	4.196917447	228.1726717	0	0	LMFA01060041	ICUSPHFFJKGZCW-UHFFFAOYSA-N
FA methyl(14:0) dodecanedioic acid	4.123468203	244.167493	0	0	LMFA01170010	WQASHJMJHNWVAP-UHFFFAOYSA-N
Met-Asp-Pro	14.42675132	361.1301978	0	0	0	0
Acetyl-maltose	15.22925104	384.1261203	C02130	0	0	IJVLHLCOMOKFHH-DURRTVQMSA-N
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid	4.240643176	256.1676413	0	HMDB30993	0	DKQLZKCYTLXNBN-UHFFFAOYNA-N
Glu-Ala-Ile	10.83819898	331.1746044	0	0	0	0
[FA oxo(14:0)] 3-oxo-tetradecanoic acid	4.120124262	242.1884323	0	HMDB10730	LMFA01060099	XLKOZYOVXNPWGT-UHFFFAOYSA-N
FA methyl(15:0) tridecanedioic acid	4.066632577	258.183212	0	0	LMFA01170015	BNDKRNYIWRVFJZ-UHFFFAOYSA-N
dihydrohomopteroate	12.77693748	328.1280029	0	0	0	KCMJLKPNBXLNNJ-UHFFFAOYSA-M
Trp-Asn	9.779712486	318.1332675	0	0	0	0
UDP-glucuronate	18.56192716	580.0340724	C00167	HMDB00935	0	HDYANYHVCAPMJV-LXQIFKJMSA-N
ADP-ribose	14.53145631	559.0717916	C00301	HMDB01178	0	SRNWOUGRCWSEMX-KEOHHSTQSA-N
UDP-glucose	15.99642817	566.0549266	C00029	HMDB00286	0	HSCJRCZFDFQWRP-JZMIEXBBSA-N
Ala-Val-Asp-Ser	12.33051777	390.1751235	0	0	0	0
FA methyl(16:0)] tetradecanedioic acid	4.024630298	272.1988922	0	0	LMFA01170019	HTLFNPZXCRJHSI-UHFFFAOYSA-N
Marimastat	4.796197546	331.2107561	0	HMDB14924	0	OCSMOTCMPXTDND-OUAUKWLOSA-N
Asp-Glu-Glu-Gly	18.56293742	448.1445377	0	0	0	0
Cys-Cys-Gln-Pro	14.73746255	449.1410462	0	0	0	0
Tetranor-PGF1alpha	4.07212047	300.1938543	#N/A	#N/A	#N/A	#N/A
FA(16:1)	3.958529559	254.2247489	C08362	HMDB03229	LMFA01030056	SECPZKHBENQXJG-FPLPWBNLSA-N
FA hydroxy(16:0)] hexadecanoic acid	4.118515928	272.234986	0	0	LMFA01050047	JGHSBPIZNUXPLA-UHFFFAOYSA-N
UDP-N-acetyl-D-galactosamine	14.75580845	607.0812992	C00203	HMDB00304	LMSL01010002	LFTYTUAZOPRMMI-UHFFFAOYSA-N
N-Undecylbenzenesulfonic acid	3.780418199	312.1760735	0	HMDB32549	0	UCDCOJNNUVYFKJ-UHFFFAOYSA-N
FA methyl(16:1)	3.952750015	268.2403067	0	0	LMFA01020203	DINXWFVSXJCVPK-JQIJEIRASA-N
FA (17:0)	3.981059103	270.2558803	0	HMDB02259	LMFA01010017	KEMQGTRYUADPNZ-UHFFFAOYSA-N
Kinobscurinone	11.75740414	306.0522711	C12391	0	0	KESQQXMHWJFEFV-UHFFFAOYSA-N
Ala-Asp-Gly-Tyr	14.07820218	424.1599121	0	0	0	0
Asn-Glu-Asp-Glu	18.40866674	505.1659616	0	0	0	0
Asn-Val-Asp-Pro	12.499672	443.2016869	0	0	0	0
Asn-Met-Asp-Gln	10.83257543	506.1793643	0	0	0	0
[FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid	3.931688896	278.224689	C06427	HMDB01388	LMFA01030152	DTOSIQBPPRVQHS-PDBXOOCHSA-N
2-Dodecylbenzenesulfonic acid	3.763148464	326.1916449	0	HMDB31031	0	WBIQQQGBSDOWNP-UHFFFAOYSA-N
Asp-Met-Met-Thr	14.73161235	496.1668306	0	0	0	0
Linoleate	3.93715759	280.2403239	C01595	HMDB00673	LMFA01030120	OYHQOLUKZRVURQ-HZJYTTRNSA-N
Ala-Met-Met-Met	9.855246091	482.1682308	0	0	0	0
[FA (18:1)] 9Z-octadecenoic acid	3.904303799	282.2559411	C00712	HMDB00207	LMFA01030002	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
Phenolsulfonphthalein	7.785590403	354.0562743	C12600	0	0	BELBBZDIHDAJOR-UHFFFAOYSA-N
Miroestrol	14.4524674	358.1411255	C08831	0	0	RJKLDOLOCIQYFS-PRTISISMSA-N
[PR] Abietic acid	3.897748258	302.2247824	C06087	0	LMPR0104050000	RSWGJHLUYNHPMX-ONCXSQPRSA-N
His-Met-Thr-Pro	17.08176524	484.2096316	0	0	0	0
FA (20:4)	3.900163162	304.2404029	C00219	HMDB01043	LMFA01030001	YZXBAPSDXZZRGB-DOFZRALJSA-N
Arg-Met-Ser-His	12.6763052	529.2441417	0	0	0	0
[FA (20:1)] 11Z-eicosenoic acid	3.86485583	310.2871401	C16526	HMDB02231	LMFA01030085	BITHHVVYSMSWAG-KTKRTIGZSA-N
FA (20:0)	3.913207557	312.3030523	C06425	HMDB02212	LMFA01010020	VKOBVWXKNCXXDE-UHFFFAOYSA-N
NAD+	14.01995619	663.1091106	C00003	HMDB00902	0	BAWFJGJZGIEFAR-NNYOXOHSSA-O
Ala-Asp-Gln-Tyr	12.58532092	495.1966572	0	0	0	0
NADH	13.10810413	665.1238668	C00004	HMDB01487	0	BOPGDPNILDQYTO-NNYOXOHSSA-N
Ala-Phe-Ala-Arg	28.33024986	463.2537331	0	0	0	0
Arg-Cys-Cys-Tyr	14.75074632	543.1928493	0	0	0	0
CoA	13.39892502	767.1154013	C00010	HMDB01423	0	RGJOEKWQDUBAIZ-DRCCLKDXSA-N
chromopyrrolate	15.11249167	385.106044	0	0	0	0
Docosahexaenoicacid	3.884250011	328.2405336	C06429	HMDB02183	LMFA01030185	MBMBGCFOFBJSGT-KUBAVDMBSA-N
[FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid	3.865368452	330.256041	C16513	HMDB06528	LMFA04000044	YUFFSWGQGVEMMI-JLNKQSITSA-N
[PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	3.958943544	484.2802887	0	0	LMGP04050008	BVJSKAUUFXBDOB-LEWJYISDSA-N
LysoPE(18:1)	7.797106298	479.3014665	0	0	LMGP02060004	CDONWGCJDDHTLP-DJYGDJEFSA-N
[PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)	3.925326337	510.2959311	0	0	LMGP04050003	FQQQKGAFQIIGLQ-XRDMFJJNSA-N
[PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)	3.919928072	512.3112837	0	0	LMGP04050009	HFJVKBVEKQHVTO-XZOQPEGZSA-N
Asp-Ser-Tyr-Tyr	14.80922394	546.1954645	0	0	0	0
Gln-Leu-Lys-Tyr	15.68113255	550.3114946	0	0	0	0
Chenodeoxyglycocholate	7.801173695	449.314569	C05462	HMDB06898	LMST05030003	GHCZAUBVMUEKKP-AFQLCFGXSA-N
[PI(18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)	7.78931462	600.3271301	0	0	LMGP06050004	MXAFDFDAIFZFET-HULSJBAWSA-N
Sucrose monopalmitate	15.20571841	598.3572371	0	HMDB39579	0	XZAGBDSOKNXTDT-UHFFFAOYSA-N
Oxalate	17.7795683	89.99516333	C00209	HMDB02329	LMFA01170031	MUBZPKHOEPUJKR-UHFFFAOYSA-N
Sulfoacetaldehyde	10.87855927	123.9831143	C00593	0	0	JTJIXCMSHWPJJE-UHFFFAOYSA-N
Sulfoacetate	17.01048487	139.9780204	C14179	0	0	AGGIJOLULBJGTQ-UHFFFAOYSA-N
Phosphonoacetaldehyde	14.85177288	123.992596	C03167	0	0	YEMKIGUKNDOZEG-UHFFFAOYSA-N
Ethanolamine phosphate	15.81279389	141.0191445	C00346	HMDB00224	0	SUHOOTKUPISOBE-UHFFFAOYSA-N
Arg-Phe-Phe-Arg	14.6834058	624.3498583	0	0	0	0
[SP (16:0)] N-(hexadecanoyl)-sphing-4-enine	4.105986468	537.512009	C00195	HMDB04949	LMSP02010004	YDNKGFDKKRUKPY-TURZORIXSA-N
PE(32:1)	4.538935407	689.4986047	0	0	0	0
PG(32:1)	3.675853954	720.4942961	0	0	0	0
PG(33:1)	3.655148967	734.5096309	0	0	LMGP04010254	YBMBGCRCYPZPRW-NYMVISBMSA-N
PC(31:1)	6.617295444	717.531069	0	HMDB08000	LMGP01011347	DZDGAJVMZIHSLH-WTWBAFHPSA-N
N-Methylethanolamine phosphate	14.79375738	155.0348134	C01210	HMDB60173	0	HZDCAHRLLXEQFY-UHFFFAOYSA-N
Pyruvate	14.46600078	88.01587869	C00022	HMDB00243	LMFA01060077	LCTONWCANYUPML-UHFFFAOYSA-N
Phosphoenolpyruvate	17.18174567	167.9823932	C00074	HMDB00263	0	DTBNBXWJWCWCIK-UHFFFAOYSA-N
(S)-Lactate	9.213183363	90.03152648	C00186	HMDB00190	0	JVTAAEKCZFNVCJ-REOHCLBHSA-N
D-Glycerate	11.48891671	106.0266291	C00258	HMDB00139	0	RBNPOMFGQQGHHO-UWTATZPHSA-N
3-sulfopropanoate	16.03440524	153.9936902	0	0	0	0
L-Cysteine	16.15114997	121.0196922	C00097	HMDB00574	0	XUJNEKJLAYXESH-REOHCLBHSA-N
L-cysteine sulfinate	14.24583978	153.00956	0	0	0	WVMUCBHSEHBMKA-UHFFFAOYSA-N
Glycerone phosphate	15.06730438	169.9980551	C00111	HMDB01473	0	GNGACRATGGDKBX-UHFFFAOYSA-N
3-Phospho-D-glycerate	16.6054386	185.992908	C00197	HMDB00807	0	OSJPPGNTCRNQQC-UWTATZPHSA-N
N,N'-Dimethylurea	14.11061986	88.06350486	C16364	HMDB29198	0	MGJKQDOBUOMPEZ-UHFFFAOYSA-N
O-Phospho-L-serine	16.16734257	185.0089117	C01005	HMDB01721	0	BZQFBWGGLXLEPQ-REOHCLBHSA-N
Glycerol	10.29641289	92.04723263	C00116	HMDB00131	0	PEDCQBHIVMGVHV-UHFFFAOYSA-N
sn-Glycerol 3-phosphate	14.72213939	172.0136758	C00093	HMDB00126	0	AWUCVROLDVIAJX-GSVOUGTGSA-N
PG(34:3)	3.654007324	744.4943078	0	HMDB10660	LMGP04010372	HTKSHFXCKKXOLW-WJAPAJAMSA-N
PS(16:0/18:2(9Z,12Z))	7.214949989	759.5055879	0	HMDB12358	LMGP03010976	ZGNVQERQNSXHHO-AVXXUPPOSA-M
PG(34:2)	3.653990666	746.5097534	0	0	LMGP04010485	OKLFBFZTIAAQCG-OPIKARGUSA-N
PG(34:1)	3.6626316	748.5254303	0	0	LMGP04010457	YIQBSYSBVXVBAC-JYMHUOGFSA-N
IPC(d34:0)	4.275243759	781.5468266	0	0	LMSP03030006	0
PG(35:3)	3.660880216	758.5088705	0	0	LMGP04010260	KRGBDQLFUKCQPF-KMPZTKSBSA-N
PE(36:3)	5.324974542	741.530467	0	HMDB08967	0	FRZXKSQGAKPAPK-XKDWLADFSA-N
PG(35:2)	3.672229195	760.5242147	0	0	LMGP04010215	DWIAHTSGFGBNNY-VNEGZISYSA-N
PG(36:5)	3.653040663	768.4941797	0	HMDB10651	0	PMMMXQLSRSKYJN-MIIJJXBYSA-N
PS(36:4)	3.768230232	783.5055949	0	HMDB12402	0	ZTNFQEXYTMNFHG-SOFXVBFTSA-N
PG(36:2)	3.653059435	774.5407	0	HMDB10647	0	CZVJBYZXTBYGJR-XAODMQRJSA-N
[SP (24:0)] N-(15Z-tetracosenoyl)-sphing-4-enine	4.148554166	647.6211917	C00195	HMDB04953	LMSP02010009	VJSBNBBOSZJDKB-KPEYJIHVSA-N
PI(34:2)	3.797195848	834.5255493	0	0	0	0
PS(38:6)	3.758532333	807.5053388	0	HMDB12362	0	PWBBJQOVCTWPIM-FAYDGCQZSA-N
PG(38:6)	3.635581255	794.5095367	0	HMDB10584	0	HUFCXYMYEWLLHT-XNTJBMDASA-N
PG(38:5)	3.633086507	796.5253421	0	HMDB10596	0	LVQOWSPRPQUBPY-MCQYTGMZSA-N
PG(38:4)	3.63275733	798.5395471	0	HMDB10610	0	GGSONEYZZWVXFY-QPQYMHNXSA-N
PI(36:4)	3.792152103	858.5265764	0	HMDB09839	0	QQQIZZJWFPGZFU-XZJTVJSISA-N
PI(36:3)	3.800034262	860.541786	0	HMDB09810	0	WSWLAMCUBAIQKH-XZMLFBLDSA-N
PG(40:7)	3.643356276	820.5259907	0	0	0	0
PS(40:6)	3.763795344	835.5356907	0	0	0	0
PG(40:6)	3.628069814	822.5407398	0	0	0	0
PG(40:5)	3.639566692	824.5557165	0	0	0	0
PI(38:5)	3.782501062	884.5423869	0	HMDB09855	0	WMVAOBOFQHVKTL-VEAQMIGASA-N
PI(38:4)	3.806035065	886.5571213	0	HMDB09815	0	KRTOMQDUKGRFDJ-MWZLTEOLSA-N
PI(40:5)	3.786471891	912.5739324	0	0	0	0
Phosphodimethylethanolamine	14.99140653	169.0503818	C13482	HMDB60244	0	BLHVJAAEHMLMOI-UHFFFAOYSA-N
2-oxobut-3-enanoate	7.809262894	100.0159761	0	0	0	DGUBLKUCHAAUFT-UHFFFAOYSA-M
2-Oxobutanoate	14.75317128	102.0316499	C00109	HMDB00005	LMFA01060002	TYEYBOSBBBHJIV-UHFFFAOYSA-N
Succinate	14.82787434	118.0266762	C00042	HMDB00254	LMFA01170043	KDYFGRWQOYBRFD-UHFFFAOYSA-N
(S)-Malate	15.66692662	134.0215882	C00149	HMDB00156	0	BJEPYKJPYRNKOW-REOHCLBHSA-N
(R,R)-Tartaric acid	16.76361056	150.0165009	C00898	HMDB00956	0	FEWJPZIEWOKRBE-UHFFFAOYSA-N
L-Aspartate	14.74179775	133.0375443	C00049	HMDB00191	0	CKLJMWTZIZZHCS-REOHCLBHSA-N
[FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid	11.99498564	136.0372958	C01620	HMDB00943	LMFA01050097	JPIJQSOTBSSVTP-UHFFFAOYSA-N
D-Erythrose 4-phosphate	12.5014595	200.0084987	C00279	HMDB01321	0	NGHMDNPXVRFFGS-UHFFFAOYSA-N
Gly-Ser	14.2677728	162.0638608	0	HMDB29039	0	WOUIMBGNEUWXQG-UHFFFAOYSA-N
D-Ribose	14.58170989	150.0528214	C00121	HMDB00283	0	HMFHBZSHGGEWLO-SOOFDHNKSA-N
D-Arabinonate	13.15499776	166.0477501	C00878	0	0	QXKAIJAYHKCRRA-JJYYJPOSSA-M
D-Ribose 5-phosphate	15.32168595	230.0191993	C00117	HMDB01548	0	KTVPXOYAKDPRHY-SOOFDHNKSA-N
2-C-Methyl-D-erythritol 4-phosphate	14.26407979	216.0400598	C11434	0	0	XMWHRVNVKDKBRG-UHNVWZDZSA-N
sn-glycero-3-Phosphoethanolamine	15.56769689	215.0559024	C01233	HMDB00114	0	JZNWSCPGTDBMEW-RXMQYKEDSA-N
Orotate	9.757129161	156.0171957	C00295	HMDB00226	0	PXQPEWDEAKTCGB-UHFFFAOYSA-N
Thymine	7.824840939	126.04295	C00178	HMDB00262	0	RWQNBRDOKXIBIV-UHFFFAOYSA-N
(S)-Dihydroorotate	10.80924479	158.0327325	C00337	HMDB00528	0	UFIVEPVSAGBUSI-REOHCLBHSA-N
2-Hydroxy-2,4-pentadienoate	14.69251131	114.0317308	C00596	0	0	VHTQQDXPNUTMNB-ONEGZZNKSA-N
Mesaconate	14.6583645	130.0266946	C01732	HMDB00749	LMFA01170116	HNEGQIOMVPPMNR-NSCUHMNNSA-N
2-Oxoglutarate	15.22613105	146.0216081	C00026	HMDB00208	0	KPGXRSRHYNQIFN-UHFFFAOYSA-N
5-Oxoproline	9.962268852	129.0426656	C01879	HMDB00267	0	ODHCTXKNWHHXJC-VKHMYHEASA-N
2-Oxoglutaramate	10.25867106	145.0375932	C00940	HMDB01552	0	COJBGNAUUSNXHX-UHFFFAOYSA-N
(S)-2-Acetolactate	7.809933356	132.0423301	C06010	HMDB06855	0	NMDWGEGFJUBKLB-YFKPBYRVSA-N
phosphinomethylisomalate	13.29174697	212.0086088	0	0	0	0
PG(54:0)	3.682313553	1038.785726	0	0	LMGP04090002	XSPRBQSEPSTTSF-SUJJMGRSSA-N
N-Carbamyl-L-glutamate	16.28133144	190.0589897	C05829	HMDB15673	0	LCQLHJZYVOQKHU-VKHMYHEASA-N
(S)-2-Aceto-2-hydroxybutanoate	13.85760849	146.0579608	C06006	HMDB06900	LMFA01050383	VUQLHQFKACOHNZ-LURJTMIESA-N
3-Ethylmalate	16.59325011	162.0528831	C01989	0	0	JUCRENBZZQKFGK-UHFFFAOYSA-N
D-Glucono-1,5-lactone	11.65728177	178.0478112	C00198	HMDB00150	0	PHOQVHQSTUBQQK-SQOUGZDYSA-N
D-Galacturonate	14.2504045	194.0425682	C00333	0	0	AEMOLEFTQBMNLQ-YMDCURPLSA-N
N-Amidino-L-glutamate	14.54848232	189.0748509	C03140	0	0	RHVVRMJOHATSPD-VKHMYHEASA-N
4-Hydroxy-4-methylglutamate	12.73375078	177.0637378	C06034	0	0	ONTAOGAXMOTXQW-DZSWIPIPSA-N
D-myo-Inositol 1,2-cyclic phosphate	16.65715701	242.0193009	C04299	HMDB01125	0	SXHMVNXROAUURW-FTYOSCRSSA-N
N-gamma-Acetyldiaminobutyrate	11.06193566	160.0847398	C06442	0	0	YLZRFVZUZIJABA-YFKPBYRVSA-N
N5-formyl-N5-hydroxy-L-ornithine	11.61214306	176.079704	0	0	0	0
Serinyl-Serine	12.98841038	192.0746017	0	HMDB29048	0	XZKQVQKUZMAADP-UHFFFAOYSA-N
D-Fructose	16.93682579	180.0634582	C00095	HMDB00660	0	RFSUNEUAIZKAJO-VRPWFDPXSA-N
D-Gluconic acid	13.74724625	196.0582928	C00257	HMDB00625	0	RGHNJXZEOKUKBD-SQOUGZDYSA-N
6-Phospho-D-gluconate	16.75621872	276.0247819	C00345	HMDB01316	0	BIRSGZKFKXLSJQ-SQOUGZDYSA-N
D-Glucose 6-phosphate	16.88895916	260.029605	C00092	HMDB01401	0	NBSCHQHZLSJFNQ-GASJEMHNSA-N
Glycerophosphoglycerol	12.41502461	246.0504689	C03274	0	0	LLCSXHMJULHSJN-UHFFFAOYSA-N
D-Mannitol 1-phosphate	14.96378693	262.0453042	C00644	HMDB01530	0	0
cis-Aconitate	17.37361367	174.0164301	C00417	HMDB00072	0	GTZCVFVGUGFEME-IWQZZHSRSA-N
Hydantoin-5-propionate	15.12150097	172.0484013	C05565	HMDB01212	0	VWFWNXQAMGDPGG-UHFFFAOYSA-N
Citrate	17.72261343	192.0270509	C00158	HMDB00094	0	KRKNYBCHXYNGOX-UHFFFAOYSA-N
S-Cysteinosuccinic acid	16.88219795	237.030798	0	HMDB29418	0	XPKKFTKCRVIDAG-UHFFFAOYNA-N
L-prolyl-L-glycine	11.44896074	172.0848649	0	HMDB11178	0	RNKSNIBMTUYWSH-UHFFFAOYSA-N
L-beta-aspartyl-L-serine	15.43171666	220.0694899	0	HMDB11168	0	NXUUVXVCYTVIQQ-UHFFFAOYSA-N
N-Acetylmethionine	7.806886827	191.0616456	C02712	HMDB11745	0	XUYPXLNMDZIRQH-UHFFFAOYSA-N
N-Acetylornithine	9.127347041	174.1002991	C00437	HMDB03357	0	JRLGPAXAGHMNOL-LURJTMIESA-N
ethyl-(2R)-methyl-(3S)-hydroxybutanoate	4.777946218	146.0943819	0	0	0	BZFWGBFTIQSEBN-RITPCOANSA-N
D-Sedoheptulose 7-phosphate	15.99441357	290.0403793	C05382	HMDB01068	0	JDTUMPKOJBQPKX-UHFFFAOYSA-N
1-Deoxy-D-altro-heptulose 7-phosphate	14.5887771	274.0454711	C04359	0	0	QIIZYFWCULOBMW-UHFFFAOYSA-N
6-formyl-H2-pterin	8.816674617	191.0443957	0	0	0	LLJAQDVNMGLRBD-UHFFFAOYSA-N
5-Acetyl-2,4-dimethyloxazole	7.81010437	139.0633793	0	HMDB38174	0	YJWCNOMJKJYKLQ-UHFFFAOYSA-N
(S)-2-Amino-3-(3-hydroxy-4-oxo-4H-pyridin-1-yl)propanoate	14.09007282	198.0638829	C04771	HMDB15188	0	WZNJWVWKTVETCG-YFKPBYRVSA-N
Decitabine	13.23443678	228.0858477	0	HMDB15391	0	XAUDJQYHKZQPEU-KVQBGUIXSA-N
Pyridoxine phosphate	13.54210313	249.0403768	C00627	HMDB01319	0	WHOMFKWHIQZTHY-UHFFFAOYSA-N
Suberic acid	11.81914326	174.0892315	C08278	HMDB00893	LMFA01170001	TYFQFVWCELRYAO-UHFFFAOYSA-N
N-Acetyl-L-citrulline	12.25202904	217.1060931	C15532	HMDB00856	0	WMQMIOYQXNRROC-LURJTMIESA-N
Ala-Gly-Ser	12.48758748	233.1010278	0	0	0	0
L-Cysteinylglycinedisulfide	15.0238472	297.0451488	0	HMDB00709	0	ZHRLECIZINSPKL-AKGZTFGVSA-N
octulose 8-phosphate	16.4546854	320.0508895	0	0	0	0
HEPES	10.47942653	238.0986208	0	0	0	JKMHFZQWWAIEOD-UHFFFAOYSA-N
Phthalate	14.23133402	166.0266011	C01606	HMDB02107	0	XNGIFLGASWRNHJ-UHFFFAOYSA-N
3,4-Dihydroxymandelaldehyde	14.903723	168.042568	C05577	HMDB06242	0	YUGMCLJIWGEKCK-UHFFFAOYSA-N
dUMP	13.50710729	308.0410395	C00365	HMDB01409	0	JSRLJPSBLDHEIO-SHYZEUOFSA-N
UMP	14.87357644	324.035713	C00105	HMDB00288	0	DJJCXFVJDGTHFX-XVFCMESISA-N
UDP	16.13580783	404.0022999	C00015	HMDB00295	0	XCCTYIAWTASOJW-XVFCMESISA-N
dCMP	14.61723544	307.0573093	C00239	HMDB01202	0	NCMVOABPESMRCP-SHYZEUOFSA-N
UTP	17.37777435	483.9685459	C00075	HMDB00285	0	PGAVKCOVUIYSFO-XVFCMESISA-N
dCDP	15.81003323	387.0233743	C00705	HMDB01245	0	FTDHDKPUHBLBTL-SHYZEUOFSA-N
N2-Succinyl-L-ornithine	13.36673959	232.1058778	C03415	HMDB01199	0	VWXQFHJBQHTHMK-LURJTMIESA-N
9-Oxononanoic acid	4.793100022	172.1099769	C16322	0	LMFA01060160	WLGDDELKYAWBBL-UHFFFAOYSA-N
2(alpha-D-Mannosyl)-D-glycerate	14.62643567	268.0793907	C11544	0	0	DDXCFDOPXBPUJC-SAYMMRJXSA-N
Pantothenate	8.537342995	219.1107035	C00864	HMDB00210	0	GHOKWGTUZJEAQD-ZETCQYMHSA-N
Ile-Ala	7.818200829	202.1315602	0	0	0	0
D-4'-Phosphopantothenate	14.8595396	299.0769581	C03492	HMDB01016	0	XHFVGHPGDLDEQO-ZETCQYMHSA-N
sn-glycero-3-Phospho-1-inositol	15.86416556	334.0666447	C01225	HMDB11649	0	BMVUIWJCUQSHLZ-UJGXJMNGSA-N
3-Methyleneoxindole	7.821406854	145.05283	C02796	0	0	IGXUUWYVUGBMFT-UHFFFAOYSA-N
2,5,6-Trihydroxy-5,6-dihydroquinoline	16.51517902	179.0582838	C06339	0	0	HPQLNKXDNOVXAK-UHFFFAOYSA-N
Hydroxymethylphosphonate	14.25395367	111.9925298	C06455	0	0	GTTBQSNGUYHPNK-UHFFFAOYSA-N
chromate	14.5029068	117.9358582	0	0	0	MLRLOWJKLCLSNH-UHFFFAOYSA-M
Orthophosphate	12.56468265	97.97698392	C00009	HMDB02142	0	NBIIXXVUZAFLBC-UHFFFAOYSA-N
METABOLITES_END
#END