#METABOLOMICS WORKBENCH taq5016_20250613_072811 DATATRACK_ID:6036 STUDY_ID:ST004017 ANALYSIS_ID:AN006623 PROJECT_ID:PR002514
VERSION             	1
CREATED_ON             	June 25, 2025, 9:43 am
#PROJECT
PR:PROJECT_TITLE                 	Collateral hypersensitivity between ZY19489 and piperaquine neutralizes
PR:PROJECT_TITLE                 	PfCRT-mediated drug efflux and Plasmodium falciparum resistance
PR:PROJECT_SUMMARY               	This metabolomics dataset supports research into new antimalarials by examining
PR:PROJECT_SUMMARY               	resistance to ZY19489. A N246H mutation in the P. falciparum chloroquine
PR:PROJECT_SUMMARY               	resistance transporter (PfCRT) confers low-grade ZY19489 resistance, reduces
PR:PROJECT_SUMMARY               	parasite fitness, and maintains sensitivity to piperaquine and other
PR:PROJECT_SUMMARY               	4-aminoquinolines. Metabolomic analyses show that ZY19489 treatment lowers
PR:PROJECT_SUMMARY               	hemoglobin-derived peptide levels and increases pyrimidine intermediates,
PR:PROJECT_SUMMARY               	suggesting effects on hemoglobin degradation and pyrimidine biosynthesis. These
PR:PROJECT_SUMMARY               	findings highlight a resistance marker and support the use of ZY19489-PPQ
PR:PROJECT_SUMMARY               	combination therapy to limit resistance emergence.
PR:INSTITUTE                     	Pennsylvania State University
PR:LAST_NAME                     	Llinas
PR:FIRST_NAME                    	Manuel
PR:ADDRESS                       	W126 Millenium Science Complex, University Park, PA 16802
PR:EMAIL                         	manuel@psu.edu
PR:PHONE                         	814-867-3527
#STUDY
ST:STUDY_TITLE                   	Collateral hypersensitivity between ZY19489 and piperaquine neutralizes
ST:STUDY_TITLE                   	PfCRT-mediated drug efflux and Plasmodium falciparum resistance
ST:STUDY_SUMMARY                 	Here we interrogated the in vitro metabolic effects of AZ412/ZY19489 using
ST:STUDY_SUMMARY                 	ultra-high performance liquid chromatography mass-spectrometry (UHPLC-MS). The
ST:STUDY_SUMMARY                 	resulting metabolic fingerprints provide information on the parasite biochemical
ST:STUDY_SUMMARY                 	pathways affected by pharmacologic intervention. We interrogate the metabolic
ST:STUDY_SUMMARY                 	effects on the 3D7 and DD2 parasite strain. The metabolic fingerprints provided
ST:STUDY_SUMMARY                 	show that certain biochemical pathways are affected by the drug inhibitory
ST:STUDY_SUMMARY                 	effect.
ST:INSTITUTE                     	Pennsylvania State University
ST:LAST_NAME                     	Llinas
ST:FIRST_NAME                    	Manuel
ST:ADDRESS                       	W126 Millenium Science Complex, University Park, PA 16802
ST:EMAIL                         	manuel@psu.edu
ST:PHONE                         	814-867-3527
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Plasmodium falciparum
SU:TAXONOMY_ID                   	5833
SU:GENOTYPE_STRAIN               	3D7, DD2
#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           	Subject name (if any)	Sample name	Factor1:Concentration | Factor2:Treatment time | Sample source:Parasite Strain	RAW_FILE_NAME(Raw file Identifier)=Raw file name
SUBJECT_SAMPLE_FACTORS           	-	3D7_ATQ1	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ATQ1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ATQ2	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ATQ2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ATQ3	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ATQ3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ZY19489_1	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ZY19489_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ZY19489_2	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ZY19489_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ZY19489_3	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ZY19489_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ND1	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ND1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ND2	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ND2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_ND3	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_ND3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_Pool1	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_Pool1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_Pool2	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_Pool2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_Pool3	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_Pool3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_Blank1	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_Blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_Blank2	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_Blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	3D7_Blank3	Factor1:N/A | Factor2:N/A | Sample source:MACS purified 3D7 Troph	RAW_FILE_NAME(Raw file Identifier)=3D7_Blank3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ATQ1	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ATQ1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ATQ2	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ATQ2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ATQ3	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ATQ3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ZY19489_1	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ZY19489_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ZY19489_2	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ZY19489_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ZY19489_3	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ZY19489_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ND1	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ND1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ND2	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ND2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_ND3	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_ND3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_Pool1	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_Pool1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_Pool2	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_Pool2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_Pool3	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_Pool3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_Blank1	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_Blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_Blank2	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_Blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Dd2_Blank3	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	RAW_FILE_NAME(Raw file Identifier)=Dd2_Blank3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were isolated by magnetic separation using MACS column. Then cell
CO:COLLECTION_SUMMARY            	concentration was determined by hemocytometer and cells were either diluted or
CO:COLLECTION_SUMMARY            	concentrated to 1x10^8 cells/ul and put in wells with media before treatment.
CO:SAMPLE_TYPE                   	Pf infected RBCs
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	Purified Plasmodium falciparum infected red blood cells (iRBCs) were treated
TR:TREATMENT_SUMMARY             	with 10xIC50 drug for 2.5 hours. Atovaquone (ATQ) was used as positive control
TR:TREATMENT_SUMMARY             	for treatment effect. Compared all treatments to a no drug (ND) negative control
TR:TREATMENT_SUMMARY             	for log fold changes.
TR:TREATMENT_COMPOUND            	ZY19489
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	A 1xPBS (Phosphate buffered saline) wash was performed to get a cell pellet
SP:SAMPLEPREP_SUMMARY            	before 90% Methanol/10% water with aspartate standard was added to the pellet
SP:SAMPLEPREP_SUMMARY            	for vortexing and clarification via centrifugation.
SP:PROCESSING_METHOD             	Lysis
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACTION_METHOD             	See: Cobbold SA, Vaughan AM, Lewis IA, Painter HJ, Camargo N, Perlman DH,
SP:EXTRACTION_METHOD             	Fishbaugher M, Healer J, Cowman AF, Kappe SH, Llinás M. Kinetic flux profiling
SP:EXTRACTION_METHOD             	elucidates two independent acetyl-CoA biosynthetic pathways in Plasmodium
SP:EXTRACTION_METHOD             	falciparum. J Biol Chem. 2013 Dec 20;288(51):36338-50. doi:
SP:EXTRACTION_METHOD             	10.1074/jbc.M113.503557. Epub 2013 Oct 25. PMID: 24163372; PMCID: PMC3868748.
SP:EXTRACT_CLEANUP               	Clarification via centrifugation followed by nitrogen drying
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_SPIKING                	Internal Standard 13C4,15N1-Aspartate used for sample preparation normalizer
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Lu W, Clasquin MF, Melamud E, Amador-Noguez D, Caudy AA, Rabinowitz JD.
CH:CHROMATOGRAPHY_SUMMARY        	Metabolomic analysis via reversed-phase ion-pairing liquid chromatography
CH:CHROMATOGRAPHY_SUMMARY        	coupled to a stand alone orbitrap mass spectrometer. Anal Chem. 2010 Apr
CH:CHROMATOGRAPHY_SUMMARY        	15;82(8):3212-21. doi: 10.1021/ac902837x. PMID: 20349993; PMCID: PMC2863137.
CH:CHROMATOGRAPHY_SUMMARY        	Column along with flow gradient adapted for our methods.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters XSelect HSS T3 C18 (100 x 2.1 mm, 2.5um)
CH:SOLVENT_A                     	97% Water/3% Methanol; 15 mM Acetic Acid; 10 mM Tributylamine; 2.5 uM Medronic
CH:SOLVENT_A                     	Acid
CH:SOLVENT_B                     	100% Methanol
CH:FLOW_GRADIENT                 	0 min, 0% B; 2.5 min, 0% B; 5 min, 20% B;7.5 min, 20% B; 13 min, 55% B; 15.5
CH:FLOW_GRADIENT                 	min, 95% B; 18.5 min, 95% B; 19 min, 0% B; 25 min, 0% B
CH:FLOW_RATE                     	0.200 mL/minute
CH:COLUMN_TEMPERATURE            	30
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The software used to process and do manual peak picking of the converted .mzXML
MS:MS_COMMENTS                   	files was El-Maven. Manual peak picking was done by choosing peaks that
MS:MS_COMMENTS                   	overlapped with standards run on the same instrument to achieve suitable
MS:MS_COMMENTS                   	accuracy.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	Dd2_ATQ1	Dd2_ATQ2	Dd2_ATQ3	Dd2_ZY19489_1	Dd2_ZY19489_2	Dd2_ZY19489_3	Dd2_ND1	Dd2_ND2	Dd2_ND3	Dd2_Pool1	Dd2_Pool2	Dd2_Pool3	Dd2_Blank1	Dd2_Blank2	Dd2_Blank3
Factors	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	Factor1:10X IC50 | Factor2:2.5 hours | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph	Factor1:N/A | Factor2:N/A | Sample source:MACS purified DD2 Troph
1_3-Bisphosphoglyceric acid	218778528	374765248	313007200	373508992	287613024	418410240	397271520	424860192	445148512	308197568	343008992	277469728	613426.38	1262408.38	1432263.12
2-Hydroxy-2-methylbutanedioic acid	9991295	14247242	12364696	16663084	13129255	16391130	16835312	17751758	16980606	13501994	13865140	12359690	3499930.25	3707013.5	6312118
3-phosphoglycerate	106495608	182932912	145085584	187249840	162555328	187406864	184615600	218393584	213103152	168988160	181564544	155841728	243568.02	90334.58	103198.83
3-phospho-serine	4763467	8612746.5	7082067.5	6208850.75	4746902.5	6143623.5	8338170.5	9125744.75	8962476.75	5706894.63	6191626.75	4894944.5	2183.06	0	0
4-aminobutyrate	12760606	14877750	13077798	12908554	12760720	13677257	12032981	14249156	13318697	11844206	10687030	10040149	1159988.5	1905847	1019134.38
4-phosphopantetheine	43350.82	99104.43	69452.72	63887.75	58677.22	75154.3	103383.18	116954.75	92577.24	51505.37	63015.88	69429.56	0	0	0
4-phosphopantothenate	8235323.5	14318112	11655121	16757843	12551986	16227177	15559908	17644426	17042132	11985562	12705601	10625959	0	0	0
4-Pyridoxic acid	1043777.38	1629501.12	1378313	1494411.88	1198634.62	1431077.5	1610259.88	1781953.75	1765290.88	1132197	1274401.38	1092737.62	37597.13	96070.68	89962.66
5-phosphoribosyl-1-pyrophosphate	682348.62	1945284.88	1321614.5	2052537.62	742155.94	2298731.5	2472801.75	2061624.88	3854973.25	2392205	1557049.75	698963.25	0	0	0
6-phospho-D-gluconate	14902778.12	31914141	25658870.5	14768021	10951733	15727636.75	14662269	17327677.5	17471868.75	12753065.25	13337767.5	10694323.25	6249.53	29732.85	27897.44
acetyl-aspartate	582276.56	911890.94	758753.25	896299.94	732204.12	959049.56	979163.31	1087704.25	1015527.19	742108.56	785031.06	695907.75	137325.56	132945.91	125169.05
acetyl-CoA	854801.12	1347387.88	1247220.12	2194307.75	1598009.12	2090988.38	2099762.75	2132420.75	2299126	1778233.12	1618682.62	1327572.75	0	0	0
Acetyl-glycine	2466608.25	1711066.62	2004085.5	2365315.25	1511302.75	873751.5	1822856.12	2157861	1807422.62	1049007	1405515.5	699505.56	441620.38	690566.56	338984.06
Acetyllysine	458801.12	728250.56	619110.31	253350.19	204079.31	220386.83	796609	768903.5	758205.5	557427	466403.47	394925.88	128531.3	125488.28	116895.66
aconitate	1479244.62	2280108	2022334.12	3259685.5	2559875.25	3233663.5	3218759.25	3498676.5	3937626.5	2580688.5	2592126	2087285.12	428140.16	490656.91	338814.47
ADP-D-glucose	558522.31	999711.31	818560.81	976846.44	720091.5	876629.25	879390.5	1083695.5	1016056.25	708369.62	746488.19	608121.31	0	0	0
a-ketoglutarate	23314650	40713464	35213428	44733808	33151516	44561352	43652012	50751788	49039944	33604332	35350324	29780520	195427.05	177869.61	157728.23
alanine/sarcosine	1453357.25	1417538.75	887121.31	858462.06	858107.25	847040.5	1395426.12	1802567.75	1800468.25	903433.44	878853.5	821503.19	339874.97	570970.06	343424.22
arginine	2842740	3451068.75	3393638	2509816.25	2345278.25	2724578.5	2820017.25	3032820.75	3088013.25	2923632.75	2732822.5	2492729	536111.88	244156.44	447773.34
asparagine	6152705	7737637.5	7102152.5	6972563.5	6463046	7049712.5	7506292.5	7713041.5	7278978.5	6498189	6453366.5	6870066.5	28101.51	85778.7	80966.74
aspartate	67165840	109659904	92310312	198747296	162570064	201373680	208794896	242538480	231533968	150212976	175618336	137141008	586335.75	1417884	628264.5
aspartate (standard)	9052817	14301769	11818753	12701121	9908783	13193522	12272232	14013660	13224756	9842529	11709550	9129654	15180127	15672120	15872547
cCMP	124495	214104.36	185013.42	250649.56	196064.8	246956.92	214142.03	247925.72	232626.62	174601.69	193691.59	154594.81	0	0	0
CDP	1833584.38	3386845.5	3031941.75	3411193.75	2709875.5	3973248.25	3089885.25	3575894.5	3433733.25	2773440	3012308.75	2474772	57858.38	39672.71	60389.16
CDP-choline	374390.78	692376.88	575383	558843	388891.56	542510.06	614630.56	680749.5	666405.38	438345.56	491613.38	387991.69	0	0	0
CDP-ethanolamine	17195372	30697318	24630026	33796056	25072222	32688726	32804714	34730096	33951648	25104192	27004676	22629982	2276.34	1262.15	0
cGMP	71655.03	105936.91	81905.41	18034.64	15088.45	7431.73	117140.72	140948.55	110967.84	62105.08	58635.7	59025.28	0	0	0
chlorpropamide	35063464	55687808	46266376	53949520	41731268	54379936	52987296	53707576	53632096	42559028	45246904	37628848	54094000	56892052	56385728
Citraconic acid	801375.81	1059801.75	966386.06	1332592.88	989888.62	1226096.38	1363755.38	1369640.12	1456518.25	1078056.12	1045066.62	904515.44	427857.16	173889.61	258638.3
citrate/isocitrate	23715248	43827356	34276512	53186032	38872936	60630048	62495176	71634344	77642040	36156476	45314864	33628948	2138344	2145283.25	3115307.5
CMP	4990530	9334199	7340797.5	6956985.5	5148907	6779057	6452610.5	7372667.5	7081641.5	5462152.5	5361695	4264771	0	0	0
coenzyme A	201260.81	380888.28	357803.66	333590.28	231029.91	377920.5	368937.16	452144.81	477080.22	268629.12	300511.06	224378.08	10264.07	32409.14	21694.39
creatine	115812.39	145761.56	72691.69	167451.59	148399.53	175489.02	207801.03	163173.8	136023.78	152056.77	143565.28	132154.91	3302.42	1865.26	0
CTP	24322404	45231528	36919488	51070296	39869676	57226396	46468328	51812324	53422004	35962996	42049548	32928802	185515.89	273059.88	298832.81
cyclic-AMP	113146.52	207227.05	149323.11	157487.2	125833.05	165732.17	169866.25	202230.39	209208.86	131547.97	147660.53	118662.49	2065.69	4234.65	5888.35
Cystine	26210.5	50481.19	29555.79	52592.06	29017.01	59778.24	54119.1	65187.46	78972.46	28115.32	49318.96	11873.56	0	9131.33	9721.18
cytidine	59409200	79506104	69881096	80295032	69242944	80968688	77732560	82624472	78509256	69480936	73100600	59687116	141545.48	43086.21	35769.49
Asp-Ala-Leu (DAL)	13739.81	29217.04	16553.51	6228.05	9080.5	8317.46	36926.36	36644.38	37486.76	16124.35	23989.61	13932.24	13263.29	1337.5	3165.16
dAMP	147591.91	287595.06	215104.67	313351.16	230447.47	282491.94	313235.12	358723.12	345870.25	217294.44	258720.72	190160.88	3218.86	0	0
dATP	7251837	12597545	10224180	13623087	9472542	13853210	13398548	13905286	14481771	9277636	10546792	7854393	202472.91	338679.75	322911.84
dCDP	380253.79	686087.91	573148.25	525643.43	388529.91	499228.56	519955.83	633075.95	599134.78	388467.95	435444.98	381952.85	0	0	0
dCMP	755728.94	1494966	1179716.88	1162684.25	900847.19	1130634	1231292.38	1388193.38	1400461.25	933989.62	993951.44	776888.88	53503.55	92669.12	53949.08
dCTP	3879681.5	7451818.5	5951822	7330203.5	5685943	7808202	6853363.5	7735867.5	8016845.5	5528335	6405917.5	4758319	7021.77	18084.81	17026.35
Decanoyl-CoA	2315340.75	4618341.99	3055206.03	2138152.15	2148223.34	3078858.49	2484232.74	3300112.91	3197813.52	1651224.47	2497345.39	1501014.96	87265.14	186091.19	106572.41
D-erythrose-4-phosphate	823176.36	1322007.84	1166597.51	708287.87	630595.59	772972.86	697518.22	884481.27	490735.78	679466.17	753900.03	624412.97	13090.05	10721.79	10491.49
dGDP/ADP	34822004	63659476	52552748	54288824	42506864	57892600	52407552	57602824	61192680	43822380	46836620	39144696	113974.2	65336.14	54582.79
D-gluconate	10782470	20093044	15205246	17421382	12971999	17752936	17489318	20995218	20490100	14110214	15895266	11112477	4463.19	4854.12	6922.93
D-glucosamine-1/6-phosphate	23735.07	51385.65	27161.18	54970.1	58576.45	58811.84	35307.59	97515.76	117967.88	38927.82	44734.25	31417.17	0	0	0
dGMP/AMP	10702057	18160386	14604447	14662231	10898623	14457929	14071273	15021896	15082357	11406150	11716278	9381292	34427.12	2006.79	1892.88
dGTP/ATP	425092000	703380288	586821504	683169344	502594368	696806976	701884736	735007744	766880448	484406208	571924992	426840736	12562548	19068910	17653376
dihydroorotate	13720526	22395322	19665118	479381.22	226776.94	262169.16	368194.28	511940.72	465070.81	3096683.25	3121811	2583511.75	35635.87	32048.15	29121.92
dihydroxy-acetone-phosphate	1739798.38	3088383	3252747.25	3362997	2291517	3098130	2899169.75	3295738.25	3345931.5	3019376.75	3012884.75	2553785.5	17741.35	42957.11	24306.81
Asp-Leu-His (DLH)	2326007.25	4121635.5	3308707.25	583824.94	416694.09	549758.56	4470101	5403680.5	5091126	2234238.25	2362977	1818191.38	0	0	0
DL-Pipecolic Acid	1108522.38	1649945.38	1498034.25	949755.75	966247.31	1011683.94	1625226.88	1617115.38	1832002.75	1376123.88	1393259.5	1142139.25	498419.28	418097.78	993499.94
Asp-Leu-Ser (DLS)	6445705	11683695	9549477	1979575.12	1343211.25	1910222.75	13088837	14599557	14726304	6750369	6642308.5	5050538.5	5108.9	1674.35	5912.99
D-sedoheptulose-1/7-phosphate	13738541	16561951	18022548	14064193	12864308	13661925	14104640	14699129	14292273	14218680	14797344	12004070	10062.66	6672.21	13025.04
dTDP	1220341.75	2307393.75	1714624.62	2674897.25	2081500	2677850.75	2705247.25	2867836.25	3010719.75	2021383.12	2207682.75	1767525.75	0	0	0
dTMP	355452.31	626384.75	509934	470179.56	368150.97	492690.84	542605.5	570300.31	558857.25	392514.38	432805.91	345274.78	1520.01	0	0
dTTP	12291765	22577612	18160490	30217150	21913536	31403182	30488998	33006584	33608304	20660144	23962712	18169082	113860.84	161801.36	176478.36
dUMP	2921.66	4400.33	1491.21	91373.17	71717.75	95139.2	29251.54	38050.81	22313.38	34097.03	35150.09	20069.32	1989.54	3765.83	1222.28
Glu-Val (EV)	139159.24	154593.55	83543.4	106292.07	88513.38	85732.15	124241.43	265612.32	283804.45	142187.78	154915.9	74011.62	4585.31	6063.15	5623.32
FAD	632838.19	1132085.62	891329.31	936987.5	723326.88	955572.94	990349	1076999.75	1063287.75	740415.94	802929.12	631720.5	0	0	0
FMN	33508.49	65619.54	39281.44	79891.7	51910.14	88205.66	68255.67	101456.12	74569.89	47725.25	73618.13	36888.48	2533.19	0	0
folate	1637452.25	3131863.5	2350493.5	2669430.75	1943573.38	2602911	2738331	3253173.25	3224153	2049037.88	2216081.5	1772876.75	0	0	0
fructose-1-6-bisphosphate	23327603	39960330	20209596	37224247	28866337.5	36962815.5	34977812	42074926	39363260	31758591.5	34996053	29144306.5	0	0	4456.41
fumarate	2032317.88	4257661	3252853.5	1623641.5	1082919.88	1404623.38	1284538.12	1612833.62	1683662.75	1440471.12	1513623.62	1254823.5	64502.81	135077	61055.64
GDP	1974497.75	3677921.5	3193619.75	3043839.25	2471875.25	3593855.5	2987560.5	3492400	3538779.25	2585272	2751725.75	2214239.75	0	4417.73	0
glucono-lactone	5521885	8886305	7323025	9321265	6775647.5	9358306	10692666	10427342	10176076	7187151.5	7454974.5	6197183	291063.22	1107518.62	434733.47
glucose-1-phosphate	3577830.75	5255877	4158959.87	3885222.12	3677133.38	4647648.5	4229995.62	4961546.62	5105858.38	4937862.38	3710821.13	3691395.87	12354.8	10939.89	10459.71
glutamate	551617344	857564992	732086976	768261696	622659648	788870208	754307136	844624704	835431936	632950080	686669632	560617408	805565.44	659149.56	801857.31
glutamine	31737592	40790000	35668740	34664524	28354412	35354140	34683352	37496360	34061648	32046136	32442170	30549012	136970.58	124593.73	147009.05
glutathione	29470784	68157944	49515188	60913128	35409652	59351324	75880120	90169704	99739248	47183832	41855380	28967754	124891.91	96466.38	36428.25
glutathione disulfide	111942256	185383792	150906480	167023008	129702472	175621088	181345504	196742912	193298080	139502432	145631632	122007096	71440.48	31334.71	16002.77
GMP	7196230	13003550	10048184	10266257	7752600.5	9944277	9959163	10858939	10647275	7542648	8011272	6307208	0	0	0
GTP	25981412	44879948	36375796	38063792	30939468	41801848	38583472	40574992	42750272	27633256	33709388	25821068	1992521	3032593.5	2903973.75
guanine	1181108.88	1888543.38	1586073.56	1702880.37	1185743.28	1581995.12	1624711.06	1646117.38	1670128.81	1330871.5	1435991.74	1152210.5	11386.15	6556.33	9163.78
Hexose	48728968	67576264	57465460	56514228	49143220	57612084	65391512	65568044	68716672	50957748	54977880	46890992	498552.31	517636.81	467311.28
hexose-phosphate	20419546	33820880	27898814	34037116	26974878	34930608	32919076	36427536	35852384	25647572	26323542	22881880	10906.65	5769.3	11196.83
histidine	2630095.5	3573620	3116346.75	2688307.25	2463159.5	2887259.25	3430090.25	3795742.25	3679595.5	2893602.75	3017851.5	2568080.5	70210.82	37698.54	304169.09
His-Val-Asp-Asp (HVDD)	485257.28	807757	679770.06	147460.23	98535.73	145169.14	999439.19	1105282.12	1067312.5	430528.22	422228.09	340942.81	0	1252.31	0
hydroxyproline/Aminolevulinate	2305940.5	3390316.5	2798999.5	3195807.5	2667889.75	3316811.5	3289656.25	3358449	3222492.25	2787307.25	2595922.5	2263951.5	277907.12	201462.61	180050.14
hypoxanthine	25165616	40854548	33431886	34688064	27631856	37500740	38661124	41305452	41627172	28959100	32943142	24914806	33241.4	59286.37	57620.31
IDP	15757.39	39075	26653.84	30216.33	36234.25	41142.36	36428.86	58106.75	37566.31	21612.92	18408.34	29731.27	0	0	0
IMP	20318632	35940212	28755540	32972342	25402616	33204676	34444568	38351388	38137016	26520880	28477294	22459866	3889.82	2837.76	0
indole	36166.07	65049.99	55838.26	65401.59	36321.79	47203.88	63397.96	63368.15	65724.97	48141.82	51251.79	44620.24	0	0	0
isoleucine	31705538	52221284	43851896	45829288	35938200	46719856	47237684	51720268	54096432	40209324	41814452	32023988	3421666.75	2568976	2488534
Kynurenine	6116.88	4986.44	12551.31	1987.55	15198.1	13980.23	7196.48	6990.06	2473.15	5006.12	4010.49	8691.24	3987.17	2298.1	5286.03
lactate	470830048	416109408	524485184	511640224	553113600	520645600	436802624	430101792	354840416	458617408	422110208	347216032	42425412	129910856	57794708
L-arginino-succinate	92021.94	208883.08	156104.27	146836.09	126904.54	162679.03	114263.35	137558.81	139141.92	103152.61	103863.38	104939.69	0	0	0
Leu-Asp (LD)	109443.76	179143.27	147620.05	117447.5	93070.33	127211.61	151405.41	179396.05	151574.48	170908.25	177602.89	176357.5	5014.82	13221.53	49794.62
leucine	51210560	73516336	57419704	62777120	53287012	59578244	66784596	70500744	71189816	55322076	58720896	45908004	2509521.25	1378516.12	2040713.38
lysine	1416119.12	2018886	1676156	585693.19	516736.16	905871.94	1355029.38	1594431	1425983.25	1163587.12	1080799	958896.94	85322.7	137518.34	202704.19
malate	247387664	370967200	331604768	181286128	139413200	186072208	182535344	182953904	197036176	183252944	182490496	157141744	2937051.5	2730536	3427539.5
maleic acid	14053106	21103598	18563710	10409529	8106458.5	10914423	10796160	10634459	11261902	10331729	10587493	9391921	403716.53	767059	811836.25
methionine	10483199	17576174	14826177	14652311	11423287	14842287	15809836	16808620	16984252	12563250	13876825	11190025	16736.84	41823.71	75107.88
myo-inositol	1329824.38	2291521.25	1994162.25	2143312.25	1670736	2351802.25	2223535	2569660	2630490.25	1750729	2098589.25	1363389.25	138034.95	78311.86	109329.99
Myristoyl/tetradecanoyl-CoA	109567.62	154004.17	122796.77	189310.97	130577.14	240818.19	181693.39	199854.36	170798.33	118168.16	130193.79	88504.58	4148.99	0	0
N-acetyl-glucosamine-1/6-phosphate	482798.58	722314.74	614096.83	637572.22	462677.97	621484.48	661636.15	746577.42	671831.43	556510.53	526204.39	482893.47	0	0	0
N-acetyl-glutamate	1842895.5	3278388	2541006.25	3334874.25	2529086.5	3481414.75	3462242.5	3821395.25	3912193.5	2753061.25	2710890.25	2250162	46411.83	71509.88	123407.9
N-acetyl-glutamine	121329.58	188094.77	173168.25	237556.91	167393.56	234664.75	173905.22	197870.34	206077.64	140642.27	165799.95	127014.95	11050.83	5679.11	62280.56
N-Acetyl-L-alanine	916333.81	1266939.75	1190159.62	1198511.75	993106	1165102.38	1254477.88	1377585.75	1577017.88	1340343.12	1190254.75	961993.44	162794.56	142441.89	404421
N-acetyl-L-ornithine	753532.06	1401757.38	1055970.62	268540.19	221198.53	291990.59	1291868.75	1500345.75	1450997.62	774582.94	770917.31	606055.69	27053.66	17711.22	42375.53
NAD+	47608580	80777832	67879920	80657848	60792852	82621064	86017464	90153760	90481472	65365460	65784420	55759840	35507.67	1140.45	0
NADH	369247.06	825711.94	331683.25	337774.47	227456.33	429705.72	342670.09	382118	414299.59	327089.78	304212.06	217656.27	0	0	0
NADP+	4199264	7938942.5	6708772	7114756.5	5325457.5	7067590.5	6833643.5	8581855	8672325	5388680.5	5808090	4419577	7298.24	0	0
NADPH	1820084.97	3481640	1952836.91	2849654.72	2103300.56	3581776.69	2860209.66	3424408.16	3293737.47	2067324.47	2212688.44	1513445.02	0	0	0
N-carbamoyl-L-aspartate	139949712	229057600	200387936	3215982	2312576.75	3397633.75	4395476	4760732	4971922	36815144	36682048	29244958	5249.72	21647.98	18177.56
nicotinamide mononucleotide	1196348	1526231.75	2552730.75	2812588	3000884.5	3397258.75	2107876.75	3353004.75	3736790.25	2394029	1841528.88	2983303.5	230245.09	199871.84	243760.92
nicotinate	562926.5	905289	721175.56	812334.88	660087	768344.5	713556.81	763680.44	787286.06	706202.06	793209.69	629868.31	72197.59	84504.66	42414.95
Nicotinic acid mononucleotide	4599725.5	7135503	6176053	7648284.5	5992109	7745904	7708496.5	8669242	8465674	6294568	6222665.5	5142188.5	0	0	0
Octulose Bisphosphate	284928.44	516094.72	350670.31	474058.25	394065.81	494038.88	440604.78	529728.44	470136.81	370931.97	404995.34	305179.44	0	0	0
ornithine	935436.51	1190710.43	1170153.64	1217303.51	998609.41	947766.45	1049477.75	1232936.88	1397181.38	913214.08	1092266.26	1008071.03	69153.74	434807.34	159159.12
orotidine-5'-phosphate	2360.64	11383.12	11607.77	12810.84	6563.06	8057.91	46874.14	39397.42	38267.25	25609.98	25005.71	13268.09	0	0	0
pantothenate	3685813	4006516	3345289.25	3990328.25	4355778	3930776.25	5308676.5	3624691.25	5141091.5	4470190.5	4817177	3355699	3121084	7725061	3113813.75
Pro-Asp (PD)	10545591	19201320	15341451	5471374.5	3993941.25	4832639.5	18987998	22117564	20796664	10553196	11960610	9418703	1812.94	1480.53	3136
Pro-Glu (PE)	7926619.5	13765624	11323503	2727231.25	2049835.25	2399160.25	14981587	17272268	16144290	8577242	9888193	7771080.5	4899.56	5133.36	2359.53
Pro-Glu-Glu (PEE)	7022559	12165961	10083282	2803299.5	1885773.12	2500032.75	14018956	15128937	15563938	8437099	8576000	6943531.5	0	0	1675.05
Pro-Glu-Glu-Lys (PEEK)	443810.16	827677.94	644918.75	215993.75	126629.58	179192.36	863248.56	1102964.5	1051904.88	556392.94	623257.31	505918.28	1699.57	0	0
Phenol Red	38778708	64302512	55263564	60187880	45232996	56995052	63941372	69212768	72513584	50970940	50695044	43924408	19510.98	9257.27	13144.92
phenylalanine	28315218	45171032	38395656	38538604	33013216	39605320	43315168	45030656	47003172	36068784	38019516	31084298	463013.34	1046020.94	1117444.5
phosphoenolpyruvate	13440123	23314862	19375770	28217384	22012542	28943776	27091604	31790136	31259164	22417318	23887086	20493308	108572.38	0	56708.96
proline	13624557	18229144	12838128	11775220	11231175	11668820	17910020	15859230	15267732	13673375	16702018	10931214	2180291	3524302.5	4891347.5
Pro-Thr-Thr (PTT)	119150.05	229206.77	187143.91	44211.67	20603.57	38497.27	251917.28	259211.77	261636.61	173184.77	192608.48	155101.62	26101.73	28245.05	33643.91
Pro-Val-Asn-Phe (PVNF)	613190.69	1155961.25	978013.06	187452.08	129992.76	177180.81	1342359.62	1509592.62	1475115.38	662862.62	673389.62	547214.38	0	1534.22	1586.9
pyridoxine	2218438	3860993.75	3499042.75	3141364	2846729	3403424.5	3885905.25	3752952	3984702.5	3405114.5	3301338.75	2596819.25	299142.41	267375.38	961534.75
Pyroglutamic acid	20852074	32988934	29335668	30278258	24290854	30569820	30626086	31711750	38643700	26514742	27476116	25517650	3539002.5	8922335	5895635.5
Pyrophosphate	3384281.25	5482670	3324956.5	3665412	3954028.25	5114334	3910668.25	4992927.5	4457020	2730495	3922935.5	3322765.75	287308.38	882650.19	1080217.25
riboflavin	57177.68	91434.87	66752.47	106067.69	58939.82	89749.69	96889.64	112986.38	99169.9	71878.41	79487.3	61005.89	1725.18	0	0
ribose	1788340.82	2691236.82	2344455.37	2248124.94	1911293.56	2270384.44	2686476	2384178.87	2803809	2052097.31	2084868.38	1874243.12	108791.85	130381.54	164728.34
Ribose-5-phosphate	3080778.56	8036696.31	5672821.88	5163198	5566248.41	3744546.37	5939936.44	6778175.19	6567135.31	4730642.03	4972425.44	3792344.94	10512.74	18305.92	19871.49
ribose-phosphate	2731041.5	4620784.5	4337044	3231528.5	3280886.75	4510164.5	4120026.25	5306512.5	4233891.5	3687160	3939375.5	3354226.25	7370.73	17383.42	7373.95
ribulose-5-phosphate	383701.88	634858.04	665208.33	805310.31	487523.98	620629.78	672592.89	904626.23	702583.16	621850.06	494888.44	504184.44	7499.79	3071.1	2328.52
S-adenosyl-L-homocysteine	950592.81	1093647	900451.5	825546.44	1192759.12	967940.38	850204.19	1209848.75	890707.38	1163512	1146748.5	940780.62	0	0	0
Ser-Asp (SD)	785504.67	1442121	1067371.07	484454.7	335825.93	452038.7	1598466.87	1929517.94	1745764.31	774627.64	844667.47	671240.83	5590.99	8688.33	4567.63
Ser-Asp-Leu (SDL)	754773.69	1339129.12	1075373	172948.81	104523.38	142172.09	1580602.12	1671692.38	1606659.38	626265.88	601969.12	443098.53	1691.87	2883.65	1629.13
Sedoheptulose bisphosphate	1103947.62	1907035	1616954.75	1658975.38	1338581.88	1761306.75	1614605.75	1905659	1639339.62	1451561.38	1573358.25	1291590.88	2783.64	0	0
serine	2064636.62	2778489	2299414.5	2226343.25	2184980.75	2374249.5	2625165.75	2510047.25	2475522	2176592.75	2206533.75	2041983.75	175978.52	978447.75	455606.34
S-methyl-5'-thioadenosine	34238.21	49220.32	41177.54	33714.17	34520.06	51030.34	49421.83	52089.54	48669.6	38904.34	32079.77	30251.39	2880.05	0	1603.17
sn-glycerol-3-phosphate	34727036	68033032	55459092	39338848	28282298	39683040	37285928	45520448	45286352	32541998	35361452	28793818	48828.19	23694.82	20954.81
succinate/Methylmalonic acid	49855184	80940584	64269464	59108176	45419240	62242664	61189584	69616224	67940800	56038936	48400552	47018380	8038214.5	8859482	12018188
succinyl-CoA/methylmalonyl-CoA	57961.64	117236.36	89164.12	126013.77	64805.56	123535.35	149881.94	119156.35	171727.84	102686.46	92928.88	57808.75	0	0	0
taurine	50765.65	70360.03	64558.54	85611.23	81080.62	89290.38	103476.92	97763.8	107491.99	73478.33	78409.73	82739.62	1684.86	31211.59	13198.67
thiamine	743783.81	1460802.88	1139851	1200974.62	955400.19	1328997.12	1380851.25	1468201.12	1427095.38	1015941.31	1030576.94	846566.31	3015.62	2454.41	0
Thiamine pyrophosphate	232605.05	488806.72	356843.97	432658.56	279818.53	387540.25	380078.5	391500.47	428838	264663.12	305661.19	309203.69	0	0	0
threonine/homoserine	3140084.5	4068164	2974099.75	3752698	2962917.5	3151109	3907627.5	4301317.5	3661083.25	3299282.25	3331067	2965159.25	170913.8	483252.22	368449.16
tryptophan	7049881.5	11518205	10021465	10475851	8047684	10478860	11563415	11766234	12480336	9238821	9589670	7783627	33026.82	156127.56	208403.81
tyrosine	21979710	34770548	29509170	30505364	23531338	31040506	32495002	36188076	35796752	25830382	28143952	22649862	185640.89	541765.88	586504.31
UDP	4392621.5	7878285.5	6963845.5	8871372	6690416	9250579	8145281	9323449	9248204	6840272	7147855.5	6045267	0	0	0
UDP-D-glucose	29516174	53143356	44300332	52786308	39811444	54360080	50582872	58482460	54810512	39715804	42832984	34188468	14611.79	0	0
UDP-D-glucuronate	1529119.62	3170974.5	2589343.75	2748048.25	2015748	2958490.25	2864015.75	3111631.75	3370537.75	2160713.25	2286820.75	1742181.62	5718.41	0	0
UDP-N-acetyl-glucosamine	23963454	43436636	35353808	41388216	30900614	42364612	41192096	47940792	43894680	31969138	35012964	28357220	27155.98	0	0
UMP	8935336	16586533	12869178	16467522	12571352	16357749	15673320	18011356	17312626	12090050	12240298	9508189	2677.57	0	0
uridine	23446.58	45874.11	27481.47	45830.94	32526.71	40402.18	23030.04	43705.96	33532.03	25884.35	39092.76	28058.91	0	0	1902.47
UTP	63415764	110954032	93306096	138436752	109910904	151697600	139589840	148458320	152535184	105896360	115613824	92334136	600174.69	822653.69	755538.69
valine	20588024	31583906	29377028	26848078	22445612	23316030	25678990	26413316	27925204	25651282	27114290	21768896	1996742.88	2628818.75	1422418.88
Val-Asp (VD)	1066096.5	1675870.38	1464967.5	589075.25	445648.25	531134.56	1997628	2035167.88	2099633.75	1890169.88	2009002	2056901	2636.09	6715.6	29727.2
Val-Asp-Pro-Val-Asn-Phe (VDPVNF)	141699.52	253810.25	205734.2	56031.18	53805.49	50586.34	336115.34	335053.28	334622.03	137439.38	133849.47	110835.78	0	0	0
xanthosine	121275.87	213600.61	168167.16	365154	263462.38	355129.16	334171.25	328018.19	365351.53	274326.03	288198.81	226940.19	0	0	0
xanthosine-5-phosphate	4628484.5	7973452	6923214.5	8271012.5	6165476.5	8949267	8358996.5	8769653	9413495	6600127	6877534.5	5648183.5	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical formula	Pubchem id	retention index
1_3-Bisphosphoglyceric acid	C3H8O10P2		13.9
2-Hydroxy-2-methylbutanedioic acid	C5H8O5		12.1
3-phosphoglycerate	C3H7O7P	C00197	13.6
3-phospho-serine	C3H8NO6P	C01005	8.2
4-aminobutyrate	C4H9NO2	C00334	4
4-phosphopantetheine	C11H23N2O7PS	C01134	13.3
4-phosphopantothenate	C9H18NO8P	C03492	13.9
4-Pyridoxic acid	C8H9NO4	C00847	14.1
5-phosphoribosyl-1-pyrophosphate	C5H13O14P3	C00119	15.1
6-phospho-D-gluconate	C6H13O10P	C00345	13.4
acetyl-aspartate	C6H9NO5		13
acetyl-CoA	C23H38N7O17P3S	C00024	16.2
Acetyl-glycine	C4H7NO3		14.14
Acetyllysine	C8H16N2O3	C02727|C12989	1.1
aconitate	C6H6O6	C00417|C02341	14
ADP-D-glucose	C16H25N5O15P2	C00498	13.7
a-ketoglutarate	C5H6O5	C00026	13.1
alanine/sarcosine	C3H7NO2	C00213	1
arginine	C6H14N4O2	C00062	0.87
Asp-Ala-Leu (DAL)	C13H23N3O6		13
asparagine	C4H8N2O3	C00152	1.15
aspartate	C4H7NO4	C00049	4.28
aspartate (standard)	C4H7NO4		4.46
Asp-Leu-His (DLH)	C16H25N5O6		3.73
Asp-Leu-Ser (DLS)	C13H23N3O7		11.5
cCMP	C9H12N3O7P		4.91
CDP	C9H15N3O11P2	C00112	13.5
CDP-choline	C14H26N4O11P2	C00307	6.53
CDP-ethanolamine	C11H20N4O11P2	C00570	6.38
cGMP	C10H12N5O7P		8.2
chlorpropamide	C10H13ClN2O3S	C06907	17.2
Citraconic acid	C5H6O4	C02226	13.3
citrate/isocitrate	C6H8O7	C00158|C00311	13.6
CMP	C9H14N3O8P	C00055	8.61
coenzyme A	C21H36N7O16P3S	C00010	15.9
creatine	C4H9N3O2	C00300	1.33
CTP	C9H16N3O14P3	C00063	14.8
cyclic-AMP	C10H12N5O6P	C00575	13
Cystine	C6H12N2O4S2	C00491	1.29
cytidine	C9H13N3O5	C00475	1.2
dAMP	C10H14N5O6P	C00360	12
dATP	C10H16N5O12P3	C00131	14.8
dCDP	C9H15N3O10P2	C00705	13.6
dCMP	C9H14N3O7P	C00239	9.8
dCTP	C9H16N3O13P3	C00458	14.8
Decanoyl-CoA	C31H54N7O17P3S	C05274	19.4
D-erythrose-4-phosphate	C4H9O7P	C00279	7.45
dGDP/ADP	C10H15N5O10P2	C00008	14
D-gluconate	C6H12O7	C00257	5
D-glucosamine-1/6-phosphate	C6H14NO8P	C03783	1.9
dGMP/AMP	C10H14N5O7P	C00362	11
dGTP/ATP	C10H16N5O13P3	C00002	14.8
dihydroorotate	C5H6N2O4	C00337	6.9
dihydroxy-acetone-phosphate	C3H7O6P	C00111	9
DL-Pipecolic Acid	C6H11NO2	C00408	1.2
D-sedoheptulose-1/7-phosphate	C7H15O10P	C00281|C05382|C06222	7.29
dTDP	C10H16N2O11P2	C00363	14.4
dTMP	C10H15N2O8P	C00364	11.3
dTTP	C10H17N2O14P3	C00459	14.8
dUMP	C9H13N2O8P	C00365	1.14
FAD	C27H33N9O15P2	C00016	15
FMN	C17H21N4O9P	C00061	4.37
folate	C19H19N7O6	C00504	14
fructose-1-6-bisphosphate	C6H14O12P2		13.6
fumarate	C4H4O4	C00122	13.5
GDP	C10H15N5O11P2	C00035	13.9
glucono-lactone	C6H10O6	C00198	6.9
glucose-1-phosphate	C6H13O9P	C00103	7.98
glutamate	C5H9NO4	C00025	3.26
glutamine	C5H10N2O3	C00064	1.17
glutathione	C10H17N3O6S	C00051	8.02
glutathione disulfide	C20H32N6O12S2	C00127	12.9
Glu-Val (EV)	C10H16N2O5		7.99
GMP	C10H14N5O8P	C06193	10.5
GTP	C10H16N5O14P3	C00044	14.9
guanine	C5H5N5O	C00242	3.4
Hexose	C6H12O6		1.13
hexose-phosphate	C6H13O9P	C00085	7
histidine	C6H9N3O2	C00135	0.87
His-Val-Asp-Asp (HVDD)	C19H29N6O9		9.83
hydroxyproline/Aminolevulinate	C5H9NO3	C01157	1.15
hypoxanthine	C5H4N4O	C00262	1.18
IDP	C10H14N4O11P2	C00104	13.9
IMP	C10H13N4O8P	C00130	10.5
indole	C8H7N	C16074	7.5
isoleucine	C6H13NO2		2.22
Kynurenine	C10H12N2O3	C00328|C01718	3.6
lactate	C3H6O3	C00186|C00256|C01432	7.28
L-arginino-succinate	C10H18N4O6	C03406	3.25
Leu-Asp (LD)	C10H18N2O5		8.65
leucine	C6H13NO2	C00123	2.6
lysine	C6H14N2O2	C00047	0.85
malate	C4H6O5	C00149|C00497|C00711	12.7
maleic acid	C4H4O4	C01384	12.7
methionine	C5H11NO2S	C00073	1.77
myo-inositol	C6H12O6	C00137	7.2
Myristoyl/tetradecanoyl-CoA	C35H62N7O17P3S	C02593	21.8
N-acetyl-glucosamine-1/6-phosphate	C8H16NO9P	C04256|C00357	7.3
N-acetyl-glutamate	C7H11NO5	C00624	13.4
N-acetyl-glutamine	C7H12N2O4	HMDB06029	7
N-Acetyl-L-alanine	C5H9NO3	C01073	8.51
N-acetyl-L-ornithine	C7H14N2O3	C00437	1.21
NAD+	C21H27N7O14P2	C00003	8.62
NADH	C21H29N7O14P2	C00004	14.1
NADP+	C21H28N7O17P3	C00006	13.9
NADPH	C21H30N7O17P3	C00005	14.9
N-carbamoyl-L-aspartate	C5H8N2O5	C00438	12.3
nicotinamide mononucleotide	C11H15N2O8P		1.71
nicotinate	C6H5NO2	C00253	11.2
Nicotinic acid mononucleotide	C11H14NO9P		11.4
Octulose Bisphosphate	C8H18O14P2		13.6
ornithine	C5H12N2O2	C00077	1
orotidine-5'-phosphate	C10H13N2O11P	C01103	1.14
pantothenate	C9H17NO5	C00864	10.7
Phenol Red	C19H14O5S		16.9
phenylalanine	C9H11NO2	C00079	4.37
phosphoenolpyruvate	C3H5O6P	C00074	13.8
Pro-Asp (PD)	C9H14N2O5		4.68
Pro-Glu (PE)	C10H16N2O5		4.55
Pro-Glu-Glu (PEE)	C15H23N3O8		10.5
Pro-Glu-Glu-Lys (PEEK)	C21H35N5O9		3.38
proline	C5H9NO2	C00148	1.27
Pro-Thr-Thr (PTT)	C13H23N3O6		1.4
Pro-Val-Asn-Phe (PVNF)	C23H33N5O6		11.6
pyridoxine	C8H11NO3	C00314	1.8
Pyroglutamic acid	C5H7NO3	C01879	7.69
Pyrophosphate	P2H4O7	C00013	13.9
riboflavin	C17H20N4O6	C00255	12.6
ribose	C5H10O5		1.22
Ribose-5-phosphate	C5H11O8P		6.94
ribose-phosphate	C5H11O8P	C00117	6
ribulose-5-phosphate	C5H11O8P		7.81
S-adenosyl-L-homocysteine	C14H20N6O5S	C00021	6.86
Sedoheptulose bisphosphate	C7H16O13P2		13.6
Ser-Asp (SD)	C7H12N2O6		4.08
Ser-Asp-Leu (SDL)	C13H23N3O7		11.2
serine	C3H7NO3	C00065	1.14
S-methyl-5'-thioadenosine	C11H15N5O3S	C00170	11.6
sn-glycerol-3-phosphate	C3H9O6P	C00093	7.3
succinate/Methylmalonic acid	C4H6O4	C02170	11.7
succinyl-CoA/methylmalonyl-CoA	C25H40N7O19P3S	C00091|C00683|C02557	16.9
taurine	C2H7NO3S	C00245	0.82
thiamine	C12H16N4OS	C00378	1.55
Thiamine pyrophosphate	C12H18N4O7P2S	C00068	9.31
threonine/homoserine	C4H9NO3	C00263	1
tryptophan	C11H12N2O2	C00078|C00525|C00806	7.5
tyrosine	C9H11NO3	C00082	2
UDP	C9H14N2O12P2	C00015	13.8
UDP-D-glucose	C15H24N2O17P2	C00029	13.4
UDP-D-glucuronate	C15H22N2O18P2	C00167	14.7
UDP-N-acetyl-glucosamine	C17H27N3O17P2	C00043	13.4
UMP	C9H13N2O9P	C00105	10.3
uridine	C9H12N2O6	C00299	1.7
UTP	C9H15N2O15P3	C00075	14.8
Val-Asp (VD)	C9H16N2O5		6.33
Val-Asp-Pro-Val-Asn-Phe (VDPVNF)	C32H47N7O10		16.38
valine	C5H11NO2	C00183	1.45
xanthosine	C10H12N4O6	C01762	7.77
xanthosine-5-phosphate	C10H13N4O9P	C00655	12.7
METABOLITES_END
#END