#METABOLOMICS WORKBENCH taq5016_20211208_093247 DATATRACK_ID:2970 STUDY_ID:ST002011 ANALYSIS_ID:AN003278 PROJECT_ID:PR001275
VERSION             	1
CREATED_ON             	December 13, 2021, 8:49 am
#PROJECT
PR:PROJECT_TITLE                 	The anticancer human mTOR inhibitor MLN0128/Sapanisertib with potent multistage
PR:PROJECT_TITLE                 	in vitro antiplasmodium activity and in vivo antimalarial efficacy in a
PR:PROJECT_TITLE                 	humanised mouse model is an inhibitor of multiple Plasmodium falciparum kinases.
PR:PROJECT_TYPE                  	Treatment 10xIC50 of Antimalarials
PR:PROJECT_SUMMARY               	Here we interrogated the in vitro metabolic effects of 6 drugs using ultra-high
PR:PROJECT_SUMMARY               	performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting
PR:PROJECT_SUMMARY               	metabolic fingerprints provide information on the parasite biochemical pathways
PR:PROJECT_SUMMARY               	affected by pharmacologic intervention and offer a critical blueprint for
PR:PROJECT_SUMMARY               	selecting and advancing lead compounds as next-generation antimalarial drugs.
PR:PROJECT_SUMMARY               	Our results reveal several distinctions between compounds with
PR:PROJECT_SUMMARY               	polypharmacological effects.
PR:INSTITUTE                     	The Pennsylvania State University
PR:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
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                   	The anticancer human mTOR inhibitor MLN0128/Sapanisertib with potent multistage
ST:STUDY_TITLE                   	in vitro antiplasmodium activity and in vivo antimalarial efficacy in a
ST:STUDY_TITLE                   	humanised mouse model is an inhibitor of multiple Plasmodium falciparum kinases.
ST:STUDY_SUMMARY                 	Here we interrogated the in vitro metabolic effects of 6 drugs using ultra-high
ST:STUDY_SUMMARY                 	performance liquid chromatography mass-spectrometry (UHPLC-MS). The resulting
ST:STUDY_SUMMARY                 	metabolic fingerprints provide information on the parasite biochemical pathways
ST:STUDY_SUMMARY                 	affected by pharmacologic intervention and offer a critical blueprint for
ST:STUDY_SUMMARY                 	selecting and advancing lead compounds as next-generation antimalarial drugs.
ST:STUDY_SUMMARY                 	Our results reveal several distinctions between compounds with
ST:STUDY_SUMMARY                 	polypharmacological effects.
ST:INSTITUTE                     	Pennsylvania State University
ST:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
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
#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           	-	ATQ1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ATQ2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ATQ3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ATQ3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MLN1028_1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MLN1028_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MLN1028_2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MLN1028_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MLN1028_3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MLN1028_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	KAI407-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=KAI407-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	KAI407-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=KAI407-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	KAI407-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=KAI407-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV030084-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV030084-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV030084-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV030084-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV030084-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV030084-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV652103_1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV652103_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV652103_2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV652103_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV652103_3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV652103_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1900328_1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV1900328_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1900328_2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV1900328_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1900328_3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=MMV1900328_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=ND3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Pool3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were pelleted and the media aspirated then a 1xPBS wash that was aspirated
CO:COLLECTION_SUMMARY            	prior to quench and extraction.
CO:SAMPLE_TYPE                   	Pf infected RBCs
#TREATMENT
TR:TREATMENT_SUMMARY             	Purified iRBCs were treated with 10XIC50 drug for 2.5 hours
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	90% Methanol/10% water at 50:1 solvent/cell pellet followed by vortexing and
SP:SAMPLEPREP_SUMMARY            	clarification via centrifugation.
SP:PROCESSING_METHOD             	Lysis
SP:PROCESSING_STORAGE_CONDITIONS 	4?
SP:EXTRACTION_METHOD             	See SA Cobbold et al JBC 2013
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_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000 RS
CH:COLUMN_NAME                   	Water XSelect HSS T3 C18 (100 x 2.1mm, 2.5um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	El-Maven for feature assignments
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	MLN1028_1	MLN1028_2	MLN1028_3	ATQ1	ATQ2	ATQ3	Blank1	Blank2	Blank3	ND1	ND2	ND3	Pool1	Pool2	Pool3
Factors	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph
aspartate (standard)	773579904	975381888	851574752	788834416	957113920	941478080	270483320	269379807	233637629.5	1184074112	1284914848	1277647680	1853112032	1072015648	743038976
chlorpropamide	461230592	527805216	541781184	530177024	534346304	514998464	508201824	555134784	493386304	542695360	557661760	540448576	871741120	585539008	423660864
Phenol Red	89729936	128354408	102440872	102638352	139175872	128058168	448971.72	17506.21	46333.68	130946064	145797936	143586592	193366080	124716120	89542936
alanine/sarcosine	5947840	5595113.5	8671731	11282399	10779817	11006361	2315456	1214690.25	1065950.38	12572182	9350469	11773505	9156597	7616342.5	9951434
lactate	311144408	249850542	254031256	263112712	220087908	257542992	265445226	249064141	294376908	269427428	256100838	263528516	266231340	282714524	256731372
4-aminobutyrate	49383564	64877228	60893772	75807368	89047320	90380576	626329.38	413485.19	532616.06	84114752	88972648	86668888	126943128	78006144	55610688
serine	36752772	38234200	41621880	46049200	53074440	61011072	15784676	9454740	10239086	57034368	52621968	56110416	41895756	47154268	41977896
proline	85201616	110286736	99585288	104894816	130662656	125397416	5279349.5	2821747.5	3119147	122929296	126755728	129824344	165066032	115718816	94943120
fumarate	4899667	5277472	4824237.5	6832882	7767168	7781559	1773550	1880314.38	1758564.5	9207268	9083209	8617450	10613845	6882842	5208766
maleic acid	20841539.75	23153526	18123358	38308612	42431766	43115691	15557621.88	13857318.75	13976393.5	24164137.5	24826254	32474143	35458286	26821385	12535502.62
2-keto-isovalerate	230882000	251155456	235570800	222912832	238152144	231311072	236265232	236180448	215964576	228796960	246822432	224631440	253965760	226983152	233062224
valine	181947264	267981760	202185056	225575232	317074624	309813312	5144451.5	3450249.25	2752698.75	300321568	322087200	323217856	429497888	261027728	190732464
succinate/Methylmalonic acid	60017900	80039640	76908032	74140416	85829128	82557736	32781336	28962692	32575326	89633568	94975664	94519592	118195992	74565024	56350648
threonine/homoserine	39808540	40596072	35928668	43653564	49801404	48406136	4645549.5	3162606.75	3401308.5	54284544	48846476	48692224	54790880	44332480	39346384
cysteine	39662.24	188296.44	13629.55	19097.55	56743.8	17349.63	0	0	5229.14	53135.94	96386.34	81916.18	76925.14	189620.48	73128.51
nicotinate	1722018.5	2201224.5	2180426	1859611.38	2555137.25	2831920.75	304474.19	321965.53	182721.31	2493476.75	2388253.25	2205133.5	3931379.25	2362034.5	1646952.62
Pyroglutamic acid	74782232	117252744	79213656	77071936	139549696	136521744	68943240	39227352	48226964	123658088	103717544	114240760	243374688	103891784	72998384
DL-Pipecolic Acid	6841354	8939921	9779939	29497972	36540932	39087456	78778.76	258085.03	126544.68	23458254	28681576	29834958	32813122	19819238	15191481
Citraconic acid	2426084.5	2864347	2634791.5	2662406.25	2738320.25	2792033.25	1466751.62	1027554	1554683.25	2999080.75	3078676.75	2860880.25	4049536	3191468	2717562.25
hydroxyproline/Aminolevulinate	42903888	48156136	44545336	43297448	50893088	49056952	1420595	151178.55	299050.25	53001036	52415612	50090340	60143944	48457456	39773468
N-Acetyl-L-alanine	3774570.75	5062996	6193181	5277639.5	6753073.5	6940910.5	1123146.62	517730.06	805569.06	6106667.5	6958398.5	7030223	10125387	6344318	4890240
creatine	1543926.5	1481184.62	1490278.88	1617294.75	1801486.62	1459860.62	908020.56	0	42530.87	1936497	1799668.88	1644557.25	2630092.5	1886391	1552978.38
isoleucine	492965088	743047296	547965696	538531200	771645760	725493568	8767765	4227050.5	3528628	719853120	772066880	789971264	1141488512	669657216	480223584
leucine	605267776	926165504	679341696	698932992	1023201792	964285632	10915498	4587991	4495718	942402048	1038283072	1043003776	1484301696	858827136	618414336
oxaloacetate	132667.34	198730.41	196861.41	193366.19	218982.22	196952.19	67572.02	95061.78	96168.37	206536.98	197345.38	154861.45	381732.72	242885	111092.97
asparagine	94655288	94939952	102382200	114382232	130647488	128190296	5789946	1404828.12	1308990.12	134389520	127129240	132948648	107196184	118686072	104697512
ornithine	6011801.13	10439541.5	8872424.37	11767764.75	13797540	12696169.25	392661.68	579004.98	1084995.78	11866331	13648562	14728013.75	18032284.5	13383649.75	6984469.75
malate	60186988	84645488	86365160	200704416	272416384	283115296	5221435.5	2172458.75	970023.31	146557888	165579488	166933072	157885392	136287296	89015016
hypoxanthine	251179824	356505376	271286848	280716896	373347328	356008064	1151809	215755.56	63892.56	347445952	375263872	383277664	543915520	335010432	252254592
p-aminobenzoate	181483.77	197386.86	313672.59	183313.16	172178.12	628311.88	165560.22	224393.38	279747.06	338206.94	384537.94	524828.38	606434.62	146714.36	94455.78
Carbamoyl phosphate	1079426.12	1180384.5	884896.25	823756.25	954231.62	895312.06	1154960.75	777100.12	1425926.12	1035968.56	986747.38	970451.06	1022044.25	1043606.44	651148.12
a-ketoglutarate	12905592	19799610	22169908	14865627	20256970	19779792	667902.06	456366.41	454692.47	25370054	30244958	29577460	35469528	20178776	13138899
glutamine	549583808	534819552	502395808	508749280	605186048	573022336	7908988.5	861080.25	881777.75	596214016	599261248	621762496	557032960	547127424	531900544
lysine	5110584.25	9675236	9591963.5	21269856	24683688	19572964	1500602.83	827944.31	762255.99	18806946	13350476.41	14605814.02	18558344.5	10965444.25	11269992
glutamate	3194491136	4050640640	3819516928	4685906432	5594699264	5538430464	16877202	2389122.25	3174092.75	5358671360	5691568128	5614867456	8461112832	4933287936	3372728576
2-Hydroxy-2-methylbutanedioic acid	14730668.5	17164519.25	16418587.5	28683838	33519140	34288547	6238962	5065769.88	6984360.12	19892349.5	21130297.5	21278537.5	34982273	22462879.5	16613658
methionine	97296496	146245824	106990296	108943032	155009120	145810880	174205.05	91852.22	61349.66	143844784	157260192	162609216	224136912	132902408	96667824
ribose	19384885.5	22135348.5	19889989.5	19458020.5	23752730	22002723	1369159.09	1205239.58	1456848.13	22638452	23531267.5	24193468	31629253	21705983.5	17639665
guanine	5565338.75	8139872	6275990.5	8132042	10851378.25	10391036	0	14737.67	6092.51	8846462.5	9131208.25	9241377.12	13044989.5	7893153.38	5849993.38
xanthine	230320.69	393212.25	286447.47	242352.5	55563.84	354141.34	9237.4	8460.55	0	303881.72	345715.22	378067	503287.34	297362.78	241010.88
histidine	15791551	18690820	20681904	23476494	30434084	29928830	3721655.5	2843633.25	3023350	31622138	30475924	31820696	28082990	25029114	20083040
orotate	1588309	1612086.38	1525478.62	1058858.75	1365464.5	1167933.5	0	0	0	1884566.25	2303684.5	2403702.75	5389094	3225018.75	2140605
dihydroorotate	1524142	1683410.88	1339726.25	148215728	185636448	188514256	0	0	23662.16	7905608.5	7280647.5	7280136.5	92685512	58325292	39460952
carnitine	682985.75	840534.21	894653.07	829340.1	1070811.43	916006.59	103839.89	87486.98	79613.64	1032165.59	1086518.41	1119598.5	1596677.25	1064817.06	722503.3
phenylalanine	159435360	236881792	180792240	189930944	269586400	255686160	3192726.25	1363151.62	1511035.25	255843520	269803488	271872416	388817984	226170064	162197568
phosphoenolpyruvate	39033785	53862500	51093342	52223280	62696904	60414352	1519972.76	1161417.05	974756.2	58584632	68290456	69957828	121037504	71102912	43733890
pyridoxine	11714486	17383664	13537400	14224265	19072716	18391192	1628545.38	1300878	1467140.88	18960816	18666964	18340838	30815784	21011728	15039302
dihydroxy-acetone-phosphate	3867691	2202304.75	5017693.5	4439720.5	3883251.5	5852001.5	0	7600.35	0	3917251.5	5981817	7145872.5	12445847	5018381.5	6515210.5
sn-glycerol-3-phosphate	146215152	171353472	159081744	178266560	213726416	215239408	1556766.5	616014.5	549304.12	199193984	223387776	218605344	294140096	203010912	132720792
aconitate	1371939.19	1155223.36	1188908.97	1213148.28	1308146.44	1426056.13	1074401.88	763332.62	533472	1228168.22	1467236.68	1731358.47	1803763.69	1529614.63	967881.54
N-acetyl-L-ornithine	674990.81	1020798.25	862640.75	2426647.25	2819258.75	2924263.25	25858.44	7120.63	8597.99	3955685.75	3879867	3824278.75	4184820	2501626	1776726.12
arginine	21568138.38	34058366	23602884.58	27964890.5	38922767.75	36291036	88554.79	71516.5	66107.94	32631380.69	36014039.25	38765506.75	40797977.5	29140154.03	23831416.88
acetyl-aspartate	634409.75	932750	768510.81	864474.81	1225732.25	1190434.25	486003.31	301731.16	352654.75	1055108.12	1049411.75	1307137.25	1552673.38	1076122	705640.06
N-carbamoyl-L-aspartate	24041016	27389916	27368226	1094900096	1337947520	1341814528	0	0	24716.26	63525632	67601520	66732600	690758080	396056000	267612272
Pyrophosphate	1340954.75	1713532.12	1618250.12	1537532.62	1655809.88	1412080.75	0	0	0	1555944.88	1932476.62	1605733	3187246.5	2110817.75	1142548.38
glucono-lactone	10490643	12909845	11279965	12999660	15755682	14766311	159203.44	87838.58	195485.94	15050878	17243938	15496055	26826584	15954679	10547211
Hexose	638886272	691944128	595947200	580701760	662615040	630855232	8762191	3043260.75	8832827	672294144	700086080	695159296	866184384	651301376	547562816
myo-inositol	7864056.5	11514669	8268951	8724611	9605756	9367325	146897.12	175778.8	300219.03	12319277	14464615	15051822	23970100	11448591	7375859
tyrosine	152098688	224813072	170462752	176720224	246494144	236641616	3141321.5	1409854.62	1409125.75	229839568	252802944	253756448	365569600	217751744	157040960
4-Pyridoxic acid	4213121	5327720.5	5882158.5	4775262.5	5244017.5	4701446.5	994761.12	1056768.5	859621.44	4609221.5	6182746	5614247.5	8436769	5396713	4093918.5
3-phospho-serine	3933639.63	4401139.13	4318951	4543336	5159694.75	4795941.25	0	0	0	6082586	5439477	5396969.75	8829605	5185137.25	3098593.37
3-phosphoglycerate	210701392	256821712	261428480	311852128	358349728	347546976	11332028	1961067.5	1519374.88	346604480	383157408	381612672	536907328	356702368	249968624
N-acetyl-glutamine	91194.36	268420.22	136747.19	115335.35	201721.47	219810.8	0	0	0	225186.5	270517.66	266093.03	378006.31	233499.3	92831.83
Acetyllysine	281585.41	597520.25	451182.16	1494024	2073604.25	1955949.75	10305.32	11602.22	0	3140912.75	2753481	2295988	2250965	1366120.5	987170.19
Kynurenic acid	119661.29	83871.77	71251.5	100213.51	129925.73	124722.91	105627.84	128036.75	68962.28	79177.59	50298.81	108794.15	139420.95	106854.14	40358.05
N-acetyl-glutamate	1530235.25	2134001	2174012.25	2162689	2547012.75	2676570.75	137558.53	294452.38	131645.17	2941370.25	2887430	2798427	5372084	2768023.5	1794697.75
citrate/isocitrate	71072086.06	91089643.38	78281328.19	66138319.19	81417252.25	78173639.25	49882746.12	47516109.33	46304030.65	86166547.31	93386331.88	95549167.88	109757032.3	83918531	66633163.75
2-dehydro-D-gluconate	8680257.25	6344008	7822980.75	7669810.75	9896205.5	8061085	301085.68	91190.93	209693.88	8658940.5	10275645	8494183.75	22251971	11118458.5	7219327.25
D-gluconate	67560072	97372152	92432296	88027368	113655272	115630448	255613.14	63742.79	194763.56	99914512	123298208	119798608	192609552	105870096	50230956
D-erythrose-4-phosphate	274085.31	558392.62	563149.69	514319.03	671773.19	736366	11966.21	0	0	639927.75	698815.31	555598.56	964693.31	535081.44	546040.31
tryptophan	12472249	17734880	13204321	14328780	20444626	18947804	41064.82	37592.29	30856.92	20302344	20667852	20375166	29180674	17250078	12333326
Xanthurenic acid	478562.06	606818.81	616693.5	643907.25	797819.81	845949.31	43101.18	36308.69	18406.92	775626.88	729587.94	750828.81	1089009.5	736239.5	612421.75
lipoate	9842931	11754329	9171398.62	8592435.25	8169328.62	12683824.5	9749319.5	9109680.75	10251574.5	10519661.5	8180738.44	9494068.75	7132957.92	8650006	5628391.48
Kynurenine	136449.02	331737.42	113743.35	213220.78	325932.41	328652.89	7052.57	0	0	608825.83	196962.89	459396.37	622612.61	434422.87	212485.8
deoxyribose-phosphate	1491251.5	1854770	1794370	1216900.88	1442831.62	1310182.62	8149.74	20186.08	14905.03	1629802.88	1843933.5	1757172.88	3212388	1941150.5	1208134.38
pantothenate	14877377	17276660	17311906	9918717	15093315	13331548	15944356	8502452	4721405.5	20831476	19554606	18339892	18247270	15651936	16255914
Ser-Asp (SD)	2026646.8	2494356.41	2399190.81	4469235.76	5356904.04	5309141.56	0	0	0	6654216.44	7183254.56	6433952	8427328.06	4853479.11	3268969.26
N-acetyl-glucosamine	64196.88	406725.72	255005.75	320543.12	241724.53	270613.94	68162.87	6970.9	77726.28	416488.88	465196.91	270789.59	622776.56	328960.5	223432.97
cystathionine	879866.56	812088	586990	421795.97	869139.5	352709.56	0	0	0	967904.75	372171.88	1063860.12	818764.81	1297935.5	495573.41
deoxyuridine	60520.31	83879.32	65662.36	193188.73	357506.81	337211.84	8741.58	7808.58	0	373002.19	361721.16	220032.55	235517.25	104182.24	96640.24
ribose-phosphate	5248064	7421917	7776625	7634888.5	9608038	9224747	0	0	0	9149713	10480103	10232887	14312385	8909892	6219465
Ribose-5-phosphate	3287542.5	3918285.5	7388551.5	11595665	14186513	14973667	0	0	0	9105583	16650437	11194612	9197010	9842827	6264824.5
ribulose-5-phosphate	828978.69	1281144.75	942337.12	478622.94	1445708.88	1340654.62	0	0	0	810814.31	1478195.62	1567137.75	1425234.5	1334354.12	969086.88
Pro-Asp (PD)	51397412	61999704	59369216	145587296	170733440	167106800	9885.75	0	0	172084352	185688176	174315520	150106976	85225328	59225824
Val-Asp (VD)	1934477.62	2373289.25	2239770.75	5773898.5	7889796.5	7522110.5	0	0	0	7936003.5	8239857.5	7573606.5	7887474.5	5466876.5	3877290.75
Cystine	6033225.5	13517939	5452716.5	2210895	4312994	3825584	24972.76	65221.44	29362.5	3820830.25	2975600.5	3553403	6577497	7762178	6865760.5
Tetrahydrobiopterin	65718.13	51439.13	97458.81	28215.01	152925.86	106651.39	21138.47	20221.54	33961.12	193276.06	173480.06	138170.59	222405.91	133696.86	45505.31
thymidine	2152315.75	2544949.75	3655213	2139624	2185887	1488091.25	0	0	0	3073804.5	3616787	1294770	2110076.25	1344020.5	2658683
cytidine	652406592	655334912	731840064	803819520	832635712	832377472	552030.81	222555.38	315114.12	802553408	811954944	803882176	1246664960	922187520	712425792
uridine	339716.78	427994.46	506456.58	650282	609110.47	676851.31	30923.87	8185.46	0	718460.94	464670.64	663241.9	782876.6	679827.17	690346.81
biotin	526830.81	789577.06	526143.5	741385.81	971365.19	811286.06	273544.56	178464.31	268864.75	841593.75	860452.62	944017.31	1151049.5	802560.06	553776
Pro-Glu (PE)	3984598	5569005	5296304	15830465	19163660	18312898	8683.36	0	0	20526958	20992204	18821550	27000564	15521375	10985878
Glu-Val (EV)	85181.74	99260.68	125398.04	118766.33	159571.77	70934.73	17401.01	6832.87	6474.21	109551.36	91980.02	102239.53	166629.83	137326.58	129833.04
Leu-Asp (LD)	174972.05	362227.69	245335.52	242112.89	339006.91	291476.56	0	16082.38	15195.42	318842.03	408491.16	386491.69	471791.69	304822.41	188790.94
deoxyadenosine	932717.38	1104185.12	1085481	1109911	1263093.12	1269572.12	0	0	0	1297901.12	1444416.38	1338936.62	2256888.25	1220361.5	839623.5
D-glucosamine-1/6-phosphate	386681.88	454033.19	234172.06	273827.62	298259.03	159987.3	0	0	0	794923	593117.5	330544.06	515998.69	397458.22	152103.69
glucose-1-phosphate	180942816	275449312	261275184	258550480	325879296	313582720	332377.66	10777.91	0	323918592	353116224	340318112	391279136	236126416	190353904
hexose-phosphate	337622.59	97857.93	195253.98	169918.38	194909.06	457440.59	0	0	0	325260.56	218981.84	299386	378584.34	364771.56	210143.09
thiamine	5885882	8185920.5	8305085	7687530	10138917	9846461	0	0	0	10489130	9853284	10425893	11284618	8720296	6764617
1_3-Bisphosphoglyceric acid	1212729728	1441627520	1440098176	1290265984	1390019200	1352139520	25537788	10908075	9649935	1397509376	1605247232	1504593792	2996525824	1749814400	1120762624
deoxyguanosine	94692.46	126597.94	130652.06	117786.34	153001.8	186935.61	0	0	0	176687.98	255262.62	173126.25	356802.62	214097.05	77958.8
inosine	9726954.5	13054690.5	12413666	12234381.5	15478321.5	15666138	263191.11	127596.05	7688.94	14615161.5	16088465	16251550.5	25077417	15364047.5	10196734
6-phospho-D-gluconate	19307917.5	25777886.5	25061740	25412020.5	30186893	29560065	154226.77	17531.78	48167.94	28817066	32062814	30756369	50672797	29946489	19933802.5
1-Methyladenosine	191294.2	231091.5	235260.48	173139.55	268169.72	316636.16	81906.49	26921.7	58363.11	433755	320608.81	112079.34	602384.5	239230.34	181637.16
guanosine	42552.56	75015.25	111994.98	256984.89	288413.16	361334.5	0	0	0	117388.06	116881.02	191046.2	234214.16	93398.11	76359.38
xanthosine	120815.64	29677.41	63283.34	28351.16	103732.2	32070.38	0	0	0	52404.88	91857.45	188003.23	360147.2	131018.91	129484.96
Triclosan	605753.48	880372.07	1073824.09	910533.75	1336815.94	948445.93	0	0	32750.27	957987.25	841212.04	1168072.1	545458.41	741357.06	1269655.37
D-sedoheptulose-1/7-phosphate	10113970	13149424	12999507	11327379	14369411	13859644	23264.42	17826.76	21478.13	13039452	14982065	14766520	21864996	12703057	8586568
L-arginino-succinate	767833.62	923344.88	835088.38	971264.44	1185295.75	1198799	0	0	0	1133011.25	1246308.38	1182631.38	1962853.25	1083641.12	649127.19
S-methyl-5'-thioadenosine	76214.12	276264.75	352724.62	312061.28	351381.62	348078.5	31864.91	33028.17	13120.79	280928.84	201603.62	292500.94	518816.44	444638.5	228946.86
4-phosphopantothenate	33962072	44562176	43004688	34727472	41123740	39860704	0	0	0	48643568	52676184	52612404	62725232	38442688	26455364
N-acetyl-glucosamine-1/6-phosphate	131614.31	253145.56	159891.89	391923.5	657682.62	597662.75	0	0	0	236169	321034.41	350836.25	634877.06	262195.06	138186.08
cCMP	175396.95	83761.3	70574.4	225313.23	175872.08	73643.17	0	0	0	127928.7	214760.64	82101.9	36712.66	92599.46	72459.29
dCMP	423189.28	538482.62	495684.06	307160.59	315801.84	318089.53	0	0	0	353536.03	460237.09	484754.25	676598.75	417499.31	155988.72
glutathione	21259192	4228488.5	5116254.5	7229297	6292560.5	6827428.5	18375.36	16518.8	16414.72	7468281	8431107	8439640	10154915	6686837	4801736.5
Asp-Ala-Leu (DAL)	213181.69	320510.56	336197.03	256344.39	353221.53	361440.09	0	32186.6	47444.16	436428.72	397449.22	416625.34	759726.12	352629.59	280095.09
Pro-Thr-Thr (PTT)	72105.1	148637.05	162945.56	956108.44	1108780.12	1011013	8495.51	0	0	1521122.12	1333918.38	1157640.6	931871.18	551316.06	453397.47
Octulose 8/1P	417429.38	720198.12	675936.88	633749.62	808809.5	890707.94	0	0	0	792965.75	765696.5	824802.5	1164411.5	640123.5	649009.06
dTMP	513172.19	625849	501834.62	478307.66	615779.12	518627.56	322673.19	348102.5	369354.44	472501.88	516812.09	644671.88	503274.56	694173.81	523955.12
CMP	3619375	4618031	4801780.5	3461177	4523946.5	3928721.5	0	0	0	5349522.5	5417081.5	5154426.5	6027879.5	4374190.5	2778830
UMP	16589666	22413794	19558130	12688087	15309290	13616767	221528.77	14167.94	0	24378038	23501866	22916502	29884846	17731490	12202107
Asp-Leu-Ser (DLS)	753111.75	929759.25	874295.5	2984509.75	3786858.5	3695866	0	13576.8	13493.87	4286889	4691835	4692509	4455278.5	2599617.75	1753032.88
Ser-Asp-Leu (SDL)	62807.04	85309.33	29653.53	534158.06	538778.25	664358.06	0	12460.26	13259	708967.69	708712.25	632737.75	660053.25	371987.06	181751.17
nicotinamide mononucleotide	5833482.12	11860477.06	6506642.88	3524157.31	8332092.62	9592907.12	284202.51	169514.7	193656.16	6371956.44	7927438	5872851.62	13923733	6560930	4267472.75
Nicotinic acid mononucleotide	10877957	12916319	12513285	11902886	14485942	14245056	0	0	0	15818596	17535804	16994830	24887912	14150539	9147818
fructose-1-6-bisphosphate	85430592	102276680	96548984	104787632	119913344	112297728	4926566	23244.62	0	135839792	140027120	142125600	274143872	164474080	113823552
cGMP	28980.1	95975.51	100693.61	72550.48	282574.25	275724.09	0	0	0	221446.12	240400.97	309395.38	578954.81	251663.84	121615.98
dGMP/AMP	12533547	15705970	15163425	12550542	15225550	14781690	4749165	220117.67	39696.56	11855809	12410652	13201819	23478458	14127240	9600222
IMP	50400536	60918644	59636628	62755044	73408104	74716744	388589.22	94018.93	65987.9	68078832	72641920	72074512	107195920	63899020	45764420
4-phosphopantetheine	193962.2	176210.14	171513.17	307383.56	311641.44	184850.52	12079.21	0	0	253980.2	333775.84	298366.38	444562.38	331645.62	181467.27
GMP	6519520.5	8265348	7617411	10395124	12346394	10529719	76444.26	34983.91	142162.69	9135674	9531046	8826829	13894789	8045792.5	5837959
xanthosine-5-phosphate	5545382.5	7130447	6961802.5	6068710.5	7299329.5	7264247.5	0	0	0	7770630.5	8534430	8581144	12588421	7332460.5	5005050.5
Sedoheptulose bisphosphate	6731518.5	8206690.5	7319473.5	8527343	9709498	9373658	30482.88	0	0	10172566	10379985	10576634	20615826	12366886	7898547
Pro-Glu-Glu (PEE)	740010.56	999203.06	998825.25	3160766.5	4001928.75	3854913	0	0	0	4745057.5	5142808	4776266.5	4917669	2917260.25	1840445.38
riboflavin	165915.86	231608.86	263351.22	216760.28	253936.84	276457.94	15957.63	0	0	284356.66	286339.03	362874.53	426961.19	194711.12	115653.75
Asp-Leu-His (DLH)	1698669	1937719.38	1916728.12	9743717	12326116	11840388	0	0	0	14653908	15899282	14954394	14431506	7993059.5	5356017.5
acetyl-CoA	3591429.25	4298559.5	4150251.5	3430002.75	3925279.5	3649092.75	1248486.62	824102	583285.38	4936090.5	5099589.5	4960485.5	6874709	3672618.25	2702676
S-adenosyl-L-homocysteine	1288313.5	110607.71	657329	1045595	749060.5	942621.56	0	0	0	776165.81	486844.94	877807.44	93750.33	1577047.38	929442.94
dCDP	788054.75	1063769.5	1094307.75	334209.09	399552.03	333804.69	0	0	0	476951.44	481907.56	569616	963378.94	662411.5	448723.03
5-phosphoribosyl-1-pyrophosphate	6429428.5	8859912	7992495.5	5772890	7123494.5	5046580.5	0	0	0	17870234	18232636	15230435	18836356	7829159	2634183.5
S-adenosyl-L-methionine	11364.91	25914.79	56533.41	85692.59	100097.88	110368.42	0	0	0	76543.95	38336.68	64606.95	55071.08	53306.33	25304.21
Octulose Bisphosphate	2757927.25	3311029.5	3201827.75	3682040.75	4080691.75	4092894.75	0	0	0	4053324.25	4533285.5	4287385	8976345	4883774	3446293.5
dTDP	1847702.12	2145978.75	2111862.75	437517	634619.38	571088.31	0	0	0	1301824.5	1471919.12	1409337.38	2133187	1360261.62	885096
CDP	7142164	8343576.5	8741383	3166204.75	3743568	3894506.5	0	0	0	4754386.5	4899213	5301753.5	9653281	5584190	3673478.5
UDP	21004606	27223016	26984486	5861472	7708094.5	7103778.5	205678.97	0	94333.66	15878359	16774467	16493852	25726038	16277104	10200951
Thiamine pyrophosphate	208851.44	150166.83	362282.59	380655.19	580708.81	474997	0	0	0	555845.19	552297.38	564482.12	627572.12	516272.62	273784.69
dGDP/ADP	130344136	158919808	155768288	120161112	141857056	142709264	2814886	1397918.5	1036696.56	129819280	136126528	134219520	224370688	132741144	93969224
IDP	636170.38	865350.56	623641.06	782236.88	939964.06	858122.38	0	0	0	800305.06	981795.56	884033.88	1582761.38	914183.75	494502.66
folate	2806916.75	3966971.5	3602376.25	3265264	4376412.5	4139788.75	0	0	0	4282250.5	4507145	4797268	6269872	3868851.5	2655523.25
GDP	16049047	17859016	17802646	12561902	15895817	16379562	190182.06	131879.44	48785.7	12132583	13827098	14014383	24216450	14278883	9488258
CDP-ethanolamine	45164560	55309796	52584964	47836280	54965756	52407916	0	0	0	66023492	70997384	67321808	125120368	73326672	48765132
dCTP	5048162	6743759.5	7580075.5	4685098	4535260.5	5723830.5	0	0	0	8150151.5	10959748	9600206	15157218	6847738.5	4815046
Pro-Val-Asn-Phe (PVNF)	256611.72	668943.06	653973.38	2601794.5	3450729.75	3075453.75	0	0	0	4353176.5	4397802	3758011.75	2711646.5	1597105.62	1128307.62
dTTP	9803952	14808378	11795907	3332479.75	4552651	4841711.5	0	19971.04	0	14140355	18785928	16564096	20628492	8639197	6578480.5
CTP	86298960	87098104	105807160	64006040	62909204	62268808	57915.52	200122.58	281044.97	105519648	115040680	122526192	184445648	116093056	73730088
UTP	232516528	300317792	290214624	109578296	122597792	107717960	1263856.12	1834721.88	1156863.75	359422784	401556640	390495104	520342528	293495296	187983616
His-Val-Asp-Asp (HVDD)	181839.11	171525.86	167303.89	1665671.88	2002657.75	1948561.12	32394.18	11421.44	0	2360169.5	2698228.5	2561459.75	2024359.25	1089522.62	627939.56
CDP-choline	1020939.81	1475063.12	1524699.12	1429410.38	1755299.38	1806859	0	0	0	1862773.88	2052173.75	2198613.25	3242455.75	1869983.75	1338813
dATP	7487183.5	7598497	7726784.5	16005168	12701927	17397000	20220.09	42813.47	25159.58	10360346	9456977	11325988	17700416	9266082	6037271.5
Pro-Glu-Glu-Lys (PEEK)	222266.3	271647.97	228501.34	824867.5	1216228.5	1051683.75	0	0	0	1404378.62	1575904.88	1544064.88	1420973.5	794678.56	564008.75
dGTP/ATP	845192576	1173255936	1104791168	1343255424	1503267840	1468915840	50719184	72397872	45819800	1387975296	1580666240	1532573824	2498166528	1525737088	959318912
GTP	89578672	124271688	109232144	146416528	152005648	154429696	5347767	10129103	8125290.5	134824336	125522624	145125920	237600656	154241520	80380216
UDP-D-glucose	75969264	92708144	88606408	85473648	99517064	95912576	16657.55	0	0	101381760	109367576	107014184	176250752	102644120	70522664
UDP-D-glucuronate	3158813.75	4379266.5	3998713.5	4052202.75	4550242	4580370	0	0	51324.26	4769434.5	5148725	4740540	7969997.5	4841223	3214957.5
ADP-D-glucose	4105149.5	4637156.5	4741786	4587097.5	5683432	5486364.5	0	0	0	5443246	5994336.5	5785462	9162501	5456558	3765974.75
guanosine 5'-diphosphate-3'-diphosphate	121001.76	92322.75	254189.41	191352.69	33063.47	210181.47	0	0	0	77343.19	221492.19	53793.88	481826.75	234676.44	38090.99
UDP-N-acetyl-glucosamine	31125128	39329516	38340816	31965374	38317620	37020084	24007.12	0	0	42971172	47459960	45658440	70107880	40858752	28653952
glutathione disulfide	193742128	268289008	267802352	322806688	397684832	391156384	2710297.5	53290.66	0	434459584	437743264	433783200	574654016	331388768	218469200
NAD+	231273488	283674336	272754944	273488064	319285472	315610400	0	0	0	312251616	347716320	335742080	522492800	320420128	221557136
NADH	10340277	12544911	12255928	12462901	14593146	14041268	0	0	0	14054535	15679916	15107892	24524440	14379665	9752819
dephospho-CoA	270053.53	361375.28	324668.22	325379.78	321132.28	280270.94	249030.3	276756.66	248061.58	357373.5	346324.47	333609.09	954776.62	389861.78	194627.22
NADP+	46999792	59100424	56857532	55822444	67248032	65889916	0	0	0	70322464	77112024	75814096	116252464	66214504	44326916
NADPH	2622978.5	3218428	2986090.25	2758556	3555780.25	3274961.75	0	0	0	3649431	4074659.25	4061210.75	5921288.5	3222836	2379717.25
coenzyme A	324719.75	284305.94	279417.5	263512	316883.72	336262.47	64150.34	39457.36	57201.67	303652.25	344952.28	344581.34	389383.59	300977.97	271652.34
FAD	2904515.5	3766164.5	3658905.5	3948674.25	4756090.5	4574692.5	0	0	0	4585873	4576627.5	4849949.5	7889864.5	4423822.5	3391183
succinyl-CoA/methylmalonyl-CoA	278995.34	343568.69	300060.72	257791.05	315777.19	293067.69	6994.15	0	0	467846.16	489821.16	416944.41	815617.38	392906.34	197649.41
Octanoyl-CoA	202360.15	387407.34	226699.04	528034.11	374574.91	208206.5	20342.89	0	0	137057.11	183055.87	302872.17	732612.88	479373.67	97721.98
Decanoyl-CoA	4575252.75	7328065.37	8800560.38	5839161.12	9528240.75	8857295.37	392059.42	212110.37	224119.95	7167154.12	9319940.76	10113584.76	9360276.37	6622426	3950501.31
Myristoyl/tetradecanoyl-CoA	39317.54	178210.25	296372.38	193039.59	121185.83	52825.98	0	0	0	353779.25	317017.03	282579.53	93036.52	144643.44	127148.04
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical formula	Pubchem id	retention index
aspartate (standard)	C4H7NO4		4.46E+00
chlorpropamide	C10H13ClN2O3S	C06907	1.72E+01
Phenol Red	C19H14O5S		1.69E+01
alanine/sarcosine	C3H7NO2	C00213	1.00E+00
lactate	C3H6O3	C00186|C00256|C01432	7.28E+00
4-aminobutyrate	C4H9NO2	C00334	4.00E+00
serine	C3H7NO3	C00065	1.14E+00
proline	C5H9NO2	C00148	1.27E+00
fumarate	C4H4O4	C00122	1.35E+01
maleic acid	C4H4O4	C01384	1.27E+01
2-keto-isovalerate	C5H8O3	C00141	1.31E+01
valine	C5H11NO2	C00183	1.45E+00
succinate/Methylmalonic acid	C4H6O4	C02170	1.17E+01
threonine/homoserine	C4H9NO3	C00263	1.00E+00
cysteine	C3H7NO2S	C00097	1.23E+00
nicotinate	C6H5NO2	C00253	1.12E+01
Pyroglutamic acid	C5H7NO3	C01879	7.69E+00
DL-Pipecolic Acid	C6H11NO2	C00408	1.20E+00
Citraconic acid	C5H6O4	C02226	1.33E+01
hydroxyproline/Aminolevulinate	C5H9NO3	C01157	1.15E+00
N-Acetyl-L-alanine	C5H9NO3	C01073	8.51E+00
creatine	C4H9N3O2	C00300	1.33E+00
isoleucine	C6H13NO2		2.22E+00
leucine	C6H13NO2	C00123	2.60E+00
oxaloacetate	C4H4O5	C00036	1.36E+01
asparagine	C4H8N2O3	C00152	1.15E+00
ornithine	C5H12N2O2	C00077	1.00E+00
malate	C4H6O5	C00149|C00497|C00711	1.27E+01
hypoxanthine	C5H4N4O	C00262	1.18E+00
p-aminobenzoate	C7H7NO2	C00568	8.70E+00
Carbamoyl phosphate	CH4NO5P	C00169	1.21E+01
a-ketoglutarate	C5H6O5	C00026	1.31E+01
glutamine	C5H10N2O3	C00064	1.17E+00
lysine	C6H14N2O2	C00047	8.50E-01
glutamate	C5H9NO4	C00025	3.26E+00
2-Hydroxy-2-methylbutanedioic acid	C5H8O5		1.21E+01
methionine	C5H11NO2S	C00073	1.77E+00
ribose	C5H10O5		1.22E+00
guanine	C5H5N5O	C00242	3.40E+00
xanthine	C5H4N4O2	C00385	2.69E+00
histidine	C6H9N3O2	C00135	8.70E-01
orotate	C5H4N2O4	C00295	8.10E+00
dihydroorotate	C5H6N2O4	C00337	6.90E+00
carnitine	C7H15NO3	C00318|C15025	1.00E+00
phenylalanine	C9H11NO2	C00079	4.37E+00
phosphoenolpyruvate	C3H5O6P	C00074	1.38E+01
pyridoxine	C8H11NO3	C00314	1.80E+00
dihydroxy-acetone-phosphate	C3H7O6P	C00111	9.00E+00
sn-glycerol-3-phosphate	C3H9O6P	C00093	7.30E+00
aconitate	C6H6O6	C00417|C02341	1.40E+01
N-acetyl-L-ornithine	C7H14N2O3	C00437	1.21E+00
arginine	C6H14N4O2	C00062	8.70E-01
acetyl-aspartate	C6H9NO5		1.30E+01
N-carbamoyl-L-aspartate	C5H8N2O5	C00438	1.23E+01
Pyrophosphate	P2H4O7	C00013	1.39E+01
glucono-lactone	C6H10O6	C00198	6.90E+00
Hexose	C6H12O6		1.13E+00
myo-inositol	C6H12O6	C00137	7.20E+00
tyrosine	C9H11NO3	C00082	2.00E+00
4-Pyridoxic acid	C8H9NO4	C00847	1.41E+01
3-phospho-serine	C3H8NO6P	C01005	8.20E+00
3-phosphoglycerate	C3H7O7P	C00197	1.36E+01
N-acetyl-glutamine	C7H12N2O4	HMDB06029	7.00E+00
Acetyllysine	C8H16N2O3	C02727|C12989	1.10E+00
Kynurenic acid	C10H7NO3	C01717	1.42E+01
N-acetyl-glutamate	C7H11NO5	C00624	1.34E+01
citrate/isocitrate	C6H8O7	C00158|C00311	1.36E+01
2-dehydro-D-gluconate	C6H10O7	C00629	5.00E+00
D-gluconate	C6H12O7	C00257	5.00E+00
D-erythrose-4-phosphate	C4H9O7P	C00279	7.45E+00
tryptophan	C11H12N2O2	C00078|C00525|C00806	7.50E+00
Xanthurenic acid	C10H7NO4	C02470	1.41E+01
lipoate	C8H14O2S2	C00725	1.60E+01
Kynurenine	C10H12N2O3	C00328|C01718	3.60E+00
deoxyribose-phosphate	C5H11O7P	C00673	7.74E+00
pantothenate	C9H17NO5	C00864	1.07E+01
Ser-Asp (SD)	C7H12N2O6		4.08E+00
N-acetyl-glucosamine	C8H15NO6	C00140	1.71E+00
cystathionine	C7H14N2O4S	C00542	1.14E+00
deoxyuridine	C9H12N2O5	C00526	3.54E+00
ribose-phosphate	C5H11O8P	C00117	6.00E+00
Ribose-5-phosphate	C5H11O8P		6.94E+00
ribulose-5-phosphate	C5H11O8P		7.81E+00
Pro-Asp (PD)	C9H14N2O5		4.68E+00
Val-Asp (VD)	C9H16N2O5		6.33E+00
Cystine	C6H12N2O4S2	C00491	1.29E+00
Tetrahydrobiopterin	C9H15N5O3	C00272	1.68E+00
thymidine	C10H14N2O5	C00214	5.40E+00
cytidine	C9H13N3O5	C00475	1.20E+00
uridine	C9H12N2O6	C00299	1.70E+00
biotin	C10H16N2O3S	C00120	1.29E+01
Pro-Glu (PE)	C10H16N2O5		4.55E+00
Glu-Val (EV)	C10H16N2O5		7.99E+00
Leu-Asp (LD)	C10H18N2O5		8.65E+00
deoxyadenosine	C10H13N5O3	C00559	1.20E+01
D-glucosamine-1/6-phosphate	C6H14NO8P	C03783	1.90E+00
glucose-1-phosphate	C6H13O9P	C00103	7.98E+00
hexose-phosphate	C6H13O9P	C00085	7.00E+00
thiamine	C12H16N4OS	C00378	1.55E+00
1_3-Bisphosphoglyceric acid	C3H8O10P2		1.39E+01
deoxyguanosine	C10H13N5O4	C00212	4.80E+00
inosine	C10H12N4O5	C00294	3.50E+00
6-phospho-D-gluconate	C6H13O10P	C00345	1.34E+01
1-Methyladenosine	C11H15N5O4	C02494	3.00E+00
guanosine	C10H13N5O5	C00387	4.00E+00
xanthosine	C10H12N4O6	C01762	7.77E+00
Triclosan	C12H7Cl3O2		20.4
D-sedoheptulose-1/7-phosphate	C7H15O10P	C00281|C05382|C06222	7.29E+00
L-arginino-succinate	C10H18N4O6	C03406	3.25E+00
S-methyl-5'-thioadenosine	C11H15N5O3S	C00170	1.16E+01
4-phosphopantothenate	C9H18NO8P	C03492	1.39E+01
N-acetyl-glucosamine-1/6-phosphate	C8H16NO9P	C04256|C00357	7.30E+00
cCMP	C9H12N3O7P		4.91E+00
dCMP	C9H14N3O7P	C00239	9.80E+00
glutathione	C10H17N3O6S	C00051	8.02E+00
Asp-Ala-Leu (DAL)	C13H23N3O6		1.30E+01
Pro-Thr-Thr (PTT)	C13H23N3O6		1.40E+00
Octulose 8/1P	C8H17O11P		6.00E+00
dTMP	C10H15N2O8P	C00364	1.13E+01
CMP	C9H14N3O8P	C00055	8.61E+00
UMP	C9H13N2O9P	C00105	1.03E+01
Asp-Leu-Ser (DLS)	C13H23N3O7		1.15E+01
Ser-Asp-Leu (SDL)	C13H23N3O7		1.12E+01
nicotinamide mononucleotide	C11H15N2O8P		1.71E+00
Nicotinic acid mononucleotide	C11H14NO9P		1.14E+01
fructose-1-6-bisphosphate	C6H14O12P2		1.36E+01
cGMP	C10H12N5O7P		8.20E+00
dGMP/AMP	C10H14N5O7P	C00362	1.10E+01
IMP	C10H13N4O8P	C00130	1.05E+01
4-phosphopantetheine	C11H23N2O7PS	C01134	1.33E+01
GMP	C10H14N5O8P	C06193	1.05E+01
xanthosine-5-phosphate	C10H13N4O9P	C00655	1.27E+01
Sedoheptulose bisphosphate	C7H16O13P2		1.36E+01
Pro-Glu-Glu (PEE)	C15H23N3O8		1.05E+01
riboflavin	C17H20N4O6	C00255	1.26E+01
Asp-Leu-His (DLH)	C16H25N5O6		3.73E+00
acetyl-CoA	C23H38N7O17P3S	C00024	1.62E+01
S-adenosyl-L-homocysteine	C14H20N6O5S	C00021	6.86E+00
dCDP	C9H15N3O10P2	C00705	1.36E+01
5-phosphoribosyl-1-pyrophosphate	C5H13O14P3	C00119	1.51E+01
S-adenosyl-L-methionine	C15H22N6O5S	C00019	7.00E+00
Octulose Bisphosphate	C8H18O14P2		1.36E+01
dTDP	C10H16N2O11P2	C00363	1.44E+01
CDP	C9H15N3O11P2	C00112	1.35E+01
UDP	C9H14N2O12P2	C00015	1.38E+01
Thiamine pyrophosphate	C12H18N4O7P2S	C00068	9.31E+00
dGDP/ADP	C10H15N5O10P2	C00008	1.40E+01
IDP	C10H14N4O11P2	C00104	1.39E+01
folate	C19H19N7O6	C00504	1.40E+01
GDP	C10H15N5O11P2	C00035	1.39E+01
CDP-ethanolamine	C11H20N4O11P2	C00570	6.38E+00
dCTP	C9H16N3O13P3	C00458	1.48E+01
Pro-Val-Asn-Phe (PVNF)	C23H33N5O6		1.16E+01
dTTP	C10H17N2O14P3	C00459	1.48E+01
CTP	C9H16N3O14P3	C00063	1.48E+01
UTP	C9H15N2O15P3	C00075	1.48E+01
His-Val-Asp-Asp (HVDD)	C19H29N6O9		9.83E+00
CDP-choline	C14H26N4O11P2	C00307	6.53E+00
dATP	C10H16N5O12P3	C00131	1.48E+01
Pro-Glu-Glu-Lys (PEEK)	C21H35N5O9		3.38E+00
dGTP/ATP	C10H16N5O13P3	C00002	1.48E+01
GTP	C10H16N5O14P3	C00044	1.49E+01
UDP-D-glucose	C15H24N2O17P2	C00029	1.34E+01
UDP-D-glucuronate	C15H22N2O18P2	C00167	1.47E+01
ADP-D-glucose	C16H25N5O15P2	C00498	1.37E+01
guanosine 5'-diphosphate-3'-diphosphate	C10H17N5O17P4		1.52E+01
UDP-N-acetyl-glucosamine	C17H27N3O17P2	C00043	1.34E+01
glutathione disulfide	C20H32N6O12S2	C00127	1.29E+01
NAD+	C21H27N7O14P2	C00003	8.62E+00
NADH	C21H29N7O14P2	C00004	1.41E+01
dephospho-CoA	C21H35N7O13P2S	C00882	1.51E+01
NADP+	C21H28N7O17P3	C00006	1.39E+01
NADPH	C21H30N7O17P3	C00005	1.49E+01
coenzyme A	C21H36N7O16P3S	C00010	1.59E+01
FAD	C27H33N9O15P2	C00016	1.50E+01
succinyl-CoA/methylmalonyl-CoA	C25H40N7O19P3S	C00091|C00683|C02557	1.69E+01
Octanoyl-CoA	C29H50N7O17P3S	C01944	1.87E+01
Decanoyl-CoA	C31H54N7O17P3S	C05274	1.94E+01
Myristoyl/tetradecanoyl-CoA	C35H62N7O17P3S	C02593	2.18E+01
METABOLITES_END
#END