#METABOLOMICS WORKBENCH taq5016_20211208_093247 DATATRACK_ID:2970 STUDY_ID:ST002011 ANALYSIS_ID:AN003279 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	MMV652103_1	MMV652103_2	MMV652103_3	MMV1900328_1	MMV1900328_2	MMV1900328_3	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
Phenol Red	6373071.5	12270011	3947180	418297.5	11757243	3926078.75	11261.04	8757.16	0	8505476	10388292	776519.69	10749617	6660928	134769.91
aspartate (standard)	51255880	53142418	26861206	8189656.25	46261628	26188586	24275806.5	18036406.72	1898864.32	54380418	54433708	13456608.5	46899476	37171543	2077525.56
chlorpropamide	28547786	35622032	15187349	1952740	36763052	11436997	38098832	20576694	1111184.25	36615744	37893860	3218832.25	36951168	24978194	660499.56
alanine/sarcosine	1643103.12	461696.88	287381.78	134815.67	325203.19	227655.92	354768	172528.44	45894.49	595742	539617.94	157665.69	467650.66	433033.66	35546.26
lactate	60849108	33793916	19084578	7118038	34221524	24475528	12292573	5263984	772863	19084366	29156344	11560820	32017166	26781766	2659495.75
4-aminobutyrate	4825243.5	5966424.5	3273657.25	936319.75	5340459.5	2844874	36316.36	18564.46	5074.98	6496909.5	6376770	1437531	5999917.5	4488490.5	254501.75
serine	11815680	3657739.25	1501616.62	980047.25	2027014.88	1501517	2244658.25	1050244.75	274533.91	3182637.25	3341180	904867.69	3011340.25	2335378.75	183935.86
glycerate	163633.69	166860	135056.8	77047.52	672406.44	127670.62	184739.88	108938.94	126586.15	157563.86	200954.75	937279.25	328389.47	298152.31	83832.66
proline	6873152	9283023	3223223	1171857.12	6386601.5	4292988.5	538403.81	211961.08	65966.35	5663659.5	6277952	1356753.62	6495695.5	4991921.5	310363.56
maleic acid	290476.94	331122.97	144437.16	53211.63	282624.25	132298.58	236588.67	163601.83	18748.75	234501.5	236071.69	194963.92	284327.22	217069.14	17384.22
fumarate	508401.16	480852.41	204591.2	63404.57	293656.47	183303	32789.38	18891.88	2611.97	454962.97	448264.09	174504.58	460038.47	356973.25	34973.65
2-keto-isovalerate	1719430.38	1960876	1192645.12	359509.84	2017418.38	1108086.88	1973483.38	1418513.5	262401.03	1935485.12	1975341	520959.91	2022669.38	1564518.38	172875.88
valine	19928634	28567816	10520311	2929745	21860904	14652117	878969	387649.53	114628.72	15331467	18544002	4370556	20360720	16078368	825824.69
succinate/Methylmalonic acid	1595558.63	1809216.19	1134395.09	350067.33	1268572.72	1012625.5	654362.76	406268.67	52039.6	2322708	2541183	1923498.69	2524964.88	2029693.37	173936.98
threonine/homoserine	7132650	3237599.25	2346418.25	568600.94	4339453.5	2105127.5	755794.06	300552.41	89741.69	5113233.5	4707644	1166831.88	4579663.5	3714556.75	167243.14
nicotinate	23886.63	35637.3	15914.08	5735.08	29144.01	16981.49	9880.4	5614.84	1835.94	19063.54	31010.21	6707.88	27402.74	21746.3	2904.56
taurine	473651.38	253685.44	209565.48	87149.08	268166.22	118767.95	111402.57	38273.67	49559.48	605196.38	511608.38	138724.59	503633.16	358683.25	16972.77
Pyroglutamic acid	42229664	12806491	7053616	1198314.5	17483150	9151069	5107951.5	1849707.5	249696.7	6015586	7684042.5	2992118.25	15635619	12041323	633753.06
DL-Pipecolic Acid	521296.75	748356.56	472868.66	197513.95	1218002	875215.69	36764.91	17741.53	4756.2	1094145.5	1327781.12	393195.41	1183448.88	972128.81	45381.14
Citraconic acid	1150374.12	1351582	920155.69	211181.42	2051147.88	696211.31	1406284.88	917150.31	140935.48	1395900.12	1545403.38	976140.56	1593698.88	1172986.12	100336.56
Ketoleucine	2570179.25	2878908.75	2367977.25	498737.03	4661734.5	1556121.12	3630280	2317416.5	353293.28	3289118.25	3958331	939112	3613920.75	2699608.25	215395.02
hydroxyproline/Aminolevulinate	2071581.88	3208130	1403037.62	442665.75	2689252.75	1475089	26603.3	15374.05	4144.76	2785800.5	2963912	542244.5	3171597	2170837.25	139908.73
N-Acetyl-L-alanine	76775.94	57415.48	32134.83	10085.06	51403.59	36989.51	25355.21	18477.7	5359.98	69886.19	78373.66	18096.07	88965.78	58762.04	4382.16
creatine	623687.94	585738.94	390227.91	140049.27	379688.66	277640.56	11291.48	16913.05	3406.02	767811.31	693554.94	211468.17	547805.5	438655.84	34046.05
isoleucine	35662076	67469496	25748278	6729549.5	59779520	36007764	845301.75	277126.03	62253.08	33181970	41904452	10538689	45733956	37050656	1868334
leucine	38800344	75265288	29329822	7331528.5	67298784	41799984	108861.13	360231.84	102504.6	36304076	46866156	11640752	50660908	40456532	2150218.5
asparagine	7506737.5	7531876.5	3068158.75	1397129.62	4292278	2764944.25	336348.59	144805.89	6496.95	8056980.5	7574828	1428481.38	6496340	4771197	299318.44
Hydroxyisocaproic acid	667877.19	885466.19	490680.41	126522.16	950008.81	434041.5	788225.31	546119.56	79249.87	842659.56	853426.06	211428.45	815598.94	644168.69	55110.84
ornithine	463263.88	418028.66	171494.36	64573.05	281606.25	218510.23	363465.16	23195.26	2250.68	316748.69	336279.16	88084.38	355550.28	263271.03	14877.36
malate	1045971.31	1263812.12	734721.5	181291.11	1220479	657486.56	23112.38	16551.53	2420	1871112	1899321.38	513525.25	1077923.38	1224981.5	105483.73
homocysteine	3619.25	4794.83	2745.72	473.27	3267.33	1645.49	0	0	0	4159.09	2918.19	1437.97	3371.82	2662.32	0
adenine	146574.61	171805.33	122478.88	41071.75	137344.88	103388.48	57050.13	46222.57	17191.33	173458.05	170315.38	51658.34	138284.73	137051.2	11404.37
hypoxanthine	14952200	29034970	12022751	2901183	25981382	14712569	48397.5	13166.76	39165.49	16103045	21084048	4626826.5	22092826	16433583	767592.81
anthranilate	31271.22	37559.51	19187.18	4781.72	37368.07	16069.97	45740.67	27521.66	3610.86	37032.17	38714.86	6685.1	42330.09	28916.88	2644.15
p-aminobenzoate	33266.03	43840.69	16923.91	7037.61	36363.42	22476.82	20587.25	13617.46	4116.54	29458.67	39353.75	7447.56	41094.37	27279.88	3395.09
p-hydroxybenzoate	29633.78	38526.8	22681.12	5305.74	64405.76	18232.17	43628.69	16476.67	2655.95	36136.87	48522.41	21417.28	50467.66	33866.47	2755.58
a-ketoglutarate	601321.25	851177.81	478546.28	102049.6	903682.25	452456.41	10707.76	7288.21	1189.35	1190517.62	1240452.38	232284.2	931866.19	740466	45631.19
glutamine	29507088	37846220	17412120	4993260.5	34841652	18696218	201060.69	72146.37	7924.75	36510656	35886820	7366008	36294948	25682394	1498507.38
lysine	318764.72	470259	195039.38	47999.86	297799.5	203301.88	176943.67	16750.97	288.44	386891.03	422339.25	95149	388015.66	320584.62	16358.52
glutamate	351207584	449599104	223573296	60576516	391708768	188612176	882305	392033.59	62547.06	476262048	466980608	96089032	452740992	319991680	17221738
2-Hydroxy-2-methylbutanedioic acid	1115308.88	1410356.5	748448.69	181827	1392497	633891.19	30032.5	15918.87	1886.94	1490658.12	1504705.5	334766.56	1178915.38	1055711.88	68756.7
methionine	6300461.5	12890783	4976812.5	1201228.88	10857621	7202387.5	66659.67	40536	11324.41	6235725.5	8096170.5	1893276	8775136	7104572	333835.28
ribose	893656.69	1100256.75	584885.19	158661.64	1468515	651675.81	109358.79	64163.89	13601.6	952737.19	933465.25	176047.3	1094025.38	782820.19	52625.46
guanine	278458.97	574796.5	206006.02	49092.89	506960.28	314833.5	2597.64	0	293.24	254412.67	363930.91	76769.63	411891.5	307199.5	16710.69
xanthine	11521.24	8755.82	9007.77	4311.88	12948.89	13189.48	0	0	0	11591.64	9520.86	4737.83	11391.68	15219.41	1434.61
histidine	1426665.38	1325433.88	461212.12	170476.39	877545.81	567807.56	10220.88	2844.75	1053.61	1030651.75	1098716.88	205090.98	933469.06	712323.94	34942.13
orotate	359922.54	338996.27	330190.41	74664.92	671973.89	257558.88	2678291.25	440206.09	102038.46	376450.91	389042.59	137620.98	561065.98	405919.38	25520.88
dihydroorotate	1686435.62	2159917.25	1076834.88	221203.25	1636575	779032.19	0	0	0	3005449.25	3233500.75	477844.53	4222198	2697623.75	135639.98
Aminoadipic acid	19473.41	16532.26	13396.29	3735.48	19589.38	11517.07	4544.4	2377.93	948.55	18169.52	19554.27	5629.07	17856.68	12965.28	1493.55
carnitine	42536.69	80320.94	26204.72	16600.98	55326.49	36577.85	5508.06	4149.9	975.91	31425.3	50242.2	16508.99	55775.11	43951.01	8859.1
phenylalanine	7417.8	11673.83	5752.01	1900.9	6461.34	2261.95	8259.45	7193.2	1992.39	8354.19	8464.42	3101.45	9844.18	8145.11	2014.5
quinolinate	33830.22	45897.01	19474.9	4946.78	42344.93	21989.62	26301.62	20145.28	2257.8	46134.51	54489.65	7945.83	49019.16	27891.07	1874.12
phosphoenolpyruvate	1827542.46	2837773.78	1870156.22	368725.9	3464526.41	1629029.98	0	25735.52	2560.25	2885842	2922667.06	882794.6	1438751	2377410.37	158703.12
Uric acid	23411.38	33241.73	19587.41	5211.2	5958.58	14288.72	5394.92	25813.62	2833.15	17811.14	8639.46	9755.94	4052.96	24739.18	3419.77
pyridoxine	887487.44	2169681	948203.81	194706.3	2161288.25	1367533	84737.78	52245.29	7016.55	1017307.81	1535762.88	306829.41	1915789.12	1560311	54876.91
D-glyceraldehdye-3-phosphate	709621.19	1078441.38	583211.62	85190.7	1390886.88	490980.16	17646.2	10035.39	752.74	1241272.88	1391803.88	204705.77	1308118.12	817006.25	33889
sn-glycerol-3-phosphate	5904912	7361133.5	3812862	1094172.38	7013833.5	3365363	6136.81	4141.7	417.7	8714680	8445154	1702076.62	6985810.5	5647866	375236.41
N-acetyl-L-ornithine	189431.67	111290.45	71355.62	18024.3	79339.14	60054.28	21924.43	13353.9	695.77	193266.13	167791.98	42086.17	134829.97	116624.35	5165.54
arginine	1853388	3990187.75	1302510.25	393777.59	2926822.75	1800187.5	15129.05	2182.82	961.84	2256372	2749785.5	529986.5	2788378.25	1971925	95618.53
acetyl-aspartate	28045.31	33912.74	18206.2	3930.46	42493.76	15861.46	5135.42	2075.96	235.35	35076.47	26820.44	12115.65	36428.94	26267.96	2088.86
citrulline	343921.78	47465.8	35251.89	15042.61	12396.95	28561.71	169794.56	43900.64	6798.9	87026.89	91264.77	37289.17	81902.34	54218.62	3441.88
N-carbamoyl-L-aspartate	11115339	15238744	8174782.5	1673871.38	14608421	6642854.5	2111.42	1299.71	0	17554814	17348126	3357658.25	22446330	16522055	966372.19
Pyrophosphate	64007.25	147974.75	66326.73	10221.67	180851.23	55699.29	0	0	0	125722.5	149665.23	22991.4	75126.37	81169.05	3784.74
glucono-lactone	524604.44	697192.06	410419.97	92151.31	720405.75	349236.28	12329.92	3415.03	637.63	769625.94	836877.69	172470.75	746013.56	588092.56	36852.78
Hexose	34562556	49228256	20245148	4971201.5	59884576	25175464	972795.81	279536.34	57145.8	35726892	40337852	5100979.5	45593152	32774794	1471829.62
myo-inositol	109601.26	147754.2	44262.36	10442.72	48296.87	42564.23	10242.76	6735.29	1773.59	163706.59	112547.16	67166.27	61064.16	79430.88	2525.61
tyrosine	12279439	17302524	7091100	1640498.12	16170939	8942624	288077.91	107186.55	16266.97	10210107	12127468	2701356	13095947	10551979	451536.72
4-Pyridoxic acid	295476.34	358787.78	210399.45	33983.29	356682	162731.27	37287.59	32641.47	2644.99	419022.16	443303.62	69890.15	364234.03	262403.97	14317.91
3-phospho-serine	399594.91	502692.34	283758.38	70255.99	546448.25	237159.88	0	4005.93	429.54	561867.81	442561	104695.7	304173.28	398717.91	21902.56
3-phosphoglycerate	521189	672799	356357.09	84396.31	672957.06	393681.91	3739.98	8447.84	1435.02	795079.31	761564	167810.98	366402.34	535286.94	31544.74
Acetyllysine	38797.88	31930.97	16059.79	3720.24	21316.22	9484.01	4391.57	2217.46	355.47	74718.73	50343.27	13751.41	36336.3	36830.02	1145.67
Kynurenic acid	8116.14	11744.01	3775.75	655.42	3654.66	2424.14	10971.05	4087.96	424.78	2854.69	3887.66	2852.25	0	2916.16	233.2
N-acetyl-glutamate	126670.68	169447.67	87214.21	17861.81	166088.06	77682.98	8871.08	2311.46	372.22	159594.36	208724.67	31526.26	164110.38	119303.01	6272.97
citrate/isocitrate	14542.41	23574.71	12369.6	2406.57	35279.19	11287.88	16126.22	11913.42	517.2	20284.8	28768.07	4588.4	16977.16	17364.8	991.28
2-dehydro-D-gluconate	192478.67	305480.72	130344.56	25094.71	210939.3	104514.6	0	0	0	310881.72	299309.12	49769.64	199027.77	193356	6888.6
D-gluconate	2846924.75	3402029.25	1981513.38	508461.22	3427917.25	1873121.88	59472.61	17889.21	1484.54	3756864	4022616	1075700.38	3497850	2889068.25	122154.34
tryptophan	1002066.19	1010544.56	286746.34	101490.04	268639	253805.08	35158.18	15819.16	2942.57	692620.19	763649.31	91464.09	580810.94	443804.66	18727.83
Xanthurenic acid	13240.13	16227.94	9520.87	1327.35	15364.31	6301.58	4207.42	2453.04	531.05	17530.09	16516.94	4058.44	19048.37	14881.9	800.67
D-glucarate	10036.94	13909.05	5216.96	376	8049.74	5577.27	4976.68	6670.67	244.82	4152.81	12385.98	901.53	9745.99	5362.31	397.61
deoxyribose-phosphate	29552.87	40804.1	15245.02	4069.9	34860.27	11938.58	7283.35	1199.89	233.62	40575.12	35744.76	4993.97	30319.88	18035.5	873
pantothenate	127025.72	243612.92	78453.82	19840.86	218828.25	95677.98	39357.91	25594.88	3093.46	137209.14	169014.95	28722.64	172507.89	143502.14	6983.04
Ser-Asp (SD)	16022.8	20561.93	9612.32	1603.56	16414.62	8007.64	0	0	0	21478.43	14041	3571.33	21860.24	13333.41	319.67
N-acetyl-glucosamine	134921.27	94913.84	72383.29	13492.45	200465.45	73312.72	5383.04	2509.49	397.99	132570.02	120421.85	28228.1	145231.08	104561.97	3362
cystathionine	32217.95	51013.96	18025.55	5579.44	62461	26760.27	31422.01	1414.3	0	30803.05	47160.45	58269.95	71451.43	50346.53	1605.9
prephenate	164111.19	274146.94	115136.26	26505.62	226929.45	95747.98	235010.5	164001.42	15030.4	225616.42	241146.95	38414.43	203836.11	158378.62	10271.85
ribulose-5-phosphate	10907.07	21560.17	5930.2	899.11	8120.21	5198.87	0	0	0	22005.49	28062.55	3670.9	20099.85	11129.38	336.62
ribose-phosphate	908347.5	1270856.88	593740.69	133277.08	1070401.12	521695.59	0	0	0	1356729.12	1294693.38	223532.39	1015649.25	914224.25	41610.53
Ribose-5-phosphate	1024885.44	1363916.62	630233.19	138057.12	1460548	578497	0	1599.73	0	1430676.12	1505458.5	231904.27	1271276.75	993205.94	41211.39
Pro-Asp (PD)	2727049.75	3580180.25	1930211.38	314038.03	2890650	1363129	0	0	0	6289579.5	6546496	1211593.88	4610070	3628154.75	131226.11
Val-Asp (VD)	122452.93	134282.33	79856.02	12790.35	131583.16	70413.89	4339.13	0	0	219244.84	231222.92	41742.24	168968.5	140649.64	4592.98
Cystine	311765.91	1048461.81	139416.69	53888.92	475196.72	284194.44	9714.76	6915.83	1055.65	149819.55	222348.23	52637.58	419257.34	286333.03	12281.98
cytidine	26217202	24068362	12768272	3464951	19373336	9603303	16816.94	5390.7	447.37	32819472	31313034	3905946.25	25065310	19027014	668263.38
biotin	16242.15	72918.37	15656	2029.63	70996.25	34457.64	0	1815.98	371.7	22209.57	35341.32	3861.4	33287.05	17801.25	589.43
Glu-Val (EV)	12135.34	17454.37	6752.59	1330.21	13439.79	6218.8	6193.96	5743.15	256.38	14011.73	16461.66	2790.75	18020.87	10001.08	0
Pro-Glu (PE)	345836.75	345938	187887.11	33393.21	281444.22	150764.02	0	0	0	647420.56	594243.5	116849.29	420510.72	363772.25	13620.09
Leu-Asp (LD)	166512.8	215199.45	109401.59	20736.66	227867.69	88714.75	0	932.2	260.37	228529.25	266863.28	37998.72	218084.95	156692.92	6462.5
deoxyadenosine	13096.55	21355.17	14799.11	1578.17	30314.65	13382.37	0	0	0	30230.21	10455.59	2399.8	27933.88	16142.6	231.18
D-glucosamine-1/6-phosphate	80508.59	88884.31	40712.36	8536.83	68259.93	40184.79	0	0	0	94993.68	93867.5	15889.62	76494.81	59472.09	2020.32
hexose-phosphate	3702546.75	5019072	2519506	371761.22	4627842.5	1959407.62	2905.35	4530.67	243.76	5939628	5874057.5	894949.44	5823585.5	4233436	117053.06
glucose-1-phosphate	992243.81	1332165.88	584616	128939.93	1014950.81	458638.88	2567.98	1881.93	0	1375936	1415818.5	196375.64	1080190.88	879760.81	31123.76
thiamine	923759.5	1454268.38	535367.12	98380.3	806586.31	484647.53	0	0	0	1087132.12	1103129.88	125578.21	950178.69	842636.81	13427.21
1_3-Bisphosphoglyceric acid	65710208	117218648	51848028	5976785.5	153150144	43663804	96323.87	1017093.94	65261.36	115000264	112890504	16080949	57398352	78751848	2053393.12
deoxyguanosine	10812.08	22833.08	10567.53	1499.19	36843.03	11448.45	0	1781.2	0	7257.92	11732.68	3137.82	18655.77	14143.92	364.81
inosine	137412.45	160861.33	76636.46	16798.95	144483.36	70255.07	12328.95	8465.8	234.88	187067.69	169130.97	33805.93	141815.05	125258.26	3790.96
6-phospho-D-gluconate	609956.44	832495.19	383761	62759.82	782021.81	357437.5	0	0	240.2	868538.56	797792.44	125173.02	464701.38	586391.25	19748.93
1-Methyladenosine	96008.59	77271.23	41534.71	6518.79	117182.35	36526.21	31591.87	9372.2	1113.59	82067.63	92238.32	23121.03	84897.31	65075.71	876.56
xanthosine	9096.66	5467.97	2429.9	1161.82	5985.67	2052.93	0	0	0	7928.59	7735.09	966.59	4233.94	2316.97	0
D-sedoheptulose-1/7-phosphate	2728358.31	3342712.69	1564210.5	325119.58	3124514.94	1309354.97	0	1646.3	0	3479141.31	3512202.19	457586.05	2890808.81	2278622.19	83857.25
L-arginino-succinate	49695.56	66480.78	34654.14	6632.83	48909.42	28821.26	0	0	0	52606.81	57502.48	10088.75	54323.43	46466.46	1005.5
S-methyl-5'-thioadenosine	15921.1	18671.93	9830.67	3381.61	16494.61	9648.36	3304.85	0	0	10411.32	22114.62	3806.01	14426.76	14869.57	769.19
4-phosphopantothenate	2018422.62	2592932.25	1210142.5	190974.8	2664781.75	978060.94	0	0	0	2827022.25	2687509.25	337763.84	2145885.25	1801829.38	57782.7
N-acetyl-glucosamine-1/6-phosphate	45980.67	53236.92	28290.74	4747.67	33740.05	19260.14	0	0	0	64380.37	60245.78	7305.57	53816.05	32286.4	1213.67
cCMP	17767.2	31536.97	8939.98	0	23967.69	4290.18	0	0	0	24245.91	40012.58	1459.58	39674.06	17169.68	370.63
dCMP	35100.47	39151.22	31056.09	4201.27	58455.28	28756.46	0	0	0	42281.9	39289.57	4328.35	49494.29	41166.46	459.01
glutathione	1597534.38	1302293.5	1205421.12	115259.1	1845239.62	357035.59	8334.83	7826.26	526.26	5682693.5	4824550	231597.33	2913294	1791574.88	48516.86
Geranyl-PP	330181.16	427152	190153.8	36976.72	400593.62	152953.73	427232.72	274534.41	21304.17	389268.22	369322.97	57398.79	350322	299346.78	12174.97
Asp-Ala-Leu (DAL)	25959.64	41347.5	16471.46	2261.6	40737.78	14974.59	0	0	0	44316.88	51332.31	6421.68	39895.97	33809.78	1016.51
Pro-Thr-Thr (PTT)	20358.97	21584.94	9138.49	1009.78	8651.09	6538.8	0	0	0	51388.5	57147.23	9348.66	33741.89	25555.85	441.38
Isopentyl-PP	3661456.76	4107019.13	1909797.5	348587.87	4314485.25	1509348.62	5461421.5	3241104.74	259140.88	4434603	4357612.13	497911.58	4711108	3119875.12	110543.38
Octulose 8/1P	670724.19	813490.19	373926.25	71430.38	775623.81	302333.97	17017.94	12117.3	372.52	913985	845047.31	108689.41	635429.25	579489.25	15903.91
dTMP	18507.66	32336.63	10581.95	1963.69	33942.09	13434.96	0	1144.27	0	25538.99	21134.61	2962.85	20439.86	16362.09	757.31
CMP	619502.69	961496.06	399310.12	77729.15	1014736.31	369955.09	0	0	0	671317.81	732591.44	82513.86	759019.19	570030.44	13075.2
UMP	1169594.62	1533531.38	639685.44	116072.16	1529981.88	587789.31	3349.26	0	252.21	1247299.88	1314922.38	153700.16	1213767.12	931489	28559.22
dAMP	14721.56	19126.87	7595.24	699.41	14673.07	7201.44	0	0	0	11701.14	14056.32	1861.86	19663.93	14097.76	316.81
Asp-Leu-Ser (DLS)	50007.89	54622.89	33499.59	3293.18	55876.45	16239.38	3781.84	1599.19	0	167509.11	180429.12	24121.84	107146.27	79085.28	2003.27
Ile-Asp-Ser (IDS)	10382.16	13678.37	8565.05	521.43	11881.75	2696.14	2132.25	0	0	40608.39	42341.51	5130.24	23486.83	18297.13	261.35
Ser-Asp-Leu (SDL)	3133.43	5943.47	5928.46	664.8	2530.65	5553.32	0	1750.27	0	18388.85	14507.87	1935.5	5645.69	6577.16	232.97
Ser-Ile-Asp (SID)	2273.13	9159.91	1304.13	0	12013.09	3436.35	0	0	258.8	6875.87	0	1639.8	8459.82	4278.13	333.75
nicotinamide mononucleotide	465719.22	537982.53	308739.75	43142.19	724609.54	270224.08	48074.98	17475.07	841.84	583296.22	647179.81	93218.74	612744.03	479342.39	11774.64
Nicotinic acid mononucleotide	10623.87	18027.94	8010.46	492.09	15479.19	5296.05	0	0	0	27058.56	25763.47	1818.31	36237.18	21715.36	278.33
fructose-1-6-bisphosphate	6088313.5	8310798.5	3573304.75	491283.91	7960110.5	2833694.25	22942.35	21487.2	476.68	9383116	8987989	979830	5726134	5464376	152816.11
cGMP	11366.4	9208.47	11100.16	842.97	20525.19	5979.53	25330.19	14519.28	435.19	17449.94	7929.7	1174.05	7497.64	14370.72	291.34
dGMP/AMP	1037296.75	1334367.12	645185.81	113758.76	1823171	695806.5	23478.75	11745.84	597.7	1306972	1421532.62	174932.69	1372688.12	1141411.38	32166.62
IMP	2278168.75	3075393.25	1334775.12	224283.86	3045171	1096811.88	3552.81	1326.28	0	3289866.75	3196458.75	396577.5	2699535.25	2052440.38	57472.19
4-phosphopantetheine	64309.06	102666.5	29017.08	1870.3	112172.66	17120.5	0	0	0	119573.57	108504.93	3785.91	92596.52	54365.33	348.42
GMP	518205.38	747314.19	269364.34	42707.8	735778	237495.25	3297.24	0	0	647838.56	674261.69	68328.51	562259.06	466637.91	11957.15
xanthosine-5-phosphate	68567.3	100936.8	49406.14	6219.67	103238.12	31975.51	0	0	0	94314.35	101079.13	9728.96	67159.45	71161.66	1348.41
orotidine-5'-phosphate	8573.73	14169.79	8054.12	1247.62	28005.48	7803.69	0	0	0	19979.71	19448.16	2079.55	13995.95	12109.75	0
Sedoheptulose bisphosphate	550286.75	769584.94	336902.97	40450.57	789152.5	271831.78	2996.69	0	0	842564	911588.31	87325.41	546855.38	530915.62	14011.17
Pro-Glu-Glu (PEE)	55119.67	58678.09	21129.92	3693.06	8690.69	13578.66	0	0	0	153625.84	153956.72	14942.83	78316.83	64576.76	904.52
Asp-Leu-His (DLH)	79065.09	67647.55	41143.1	5037.2	60883.36	25916.5	0	0	0	303770.25	283886.78	44001.58	163188.17	129495.38	1480.86
S-adenosyl-L-homocysteine	101240.46	251099.14	125830.55	14405.53	616373.12	154999.59	0	0	0	181187.25	500854.97	30190.93	651385.25	426245.59	3851.77
5-phosphoribosyl-1-pyrophosphate	24650.12	52878.59	23861.09	2780.17	56518.14	13586.81	0	0	0	56994.67	50583.04	5634.17	41881.67	40168.23	1073.93
Octulose Bisphosphate	62732.42	114296.03	49009.56	5351.58	117693.62	33835.41	0	0	0	132117.64	127663.06	11229.95	87585.77	76366.88	1704.8
CDP	18902.38	27461.63	12602.05	1749.78	45825.94	14334.64	0	0	0	24091.28	11879.17	2389.07	13669.7	19705.7	245.33
UDP	82591.32	126658.16	40900.5	5659.5	139045.45	47495	12202.82	7177.47	617	91947.15	92157.31	8736.4	68573.51	75564.97	1519.3
Cholic acid	217701.92	253574.62	118993.74	11690.58	255637.8	89689.09	274738.34	162348.88	5613.12	280822.12	266558.09	23164.78	259186.62	201394.7	3140.16
dGDP/ADP	320465.47	436319.91	197096.23	23510.94	513158	180194.95	5827.1	9991.1	503.84	484317.88	435315.62	45866.61	294464.72	323287.56	7134.8
IDP	12550.43	20205.78	6889.78	346.37	21608.25	5169.37	5754.71	2461.66	303.72	10531.53	26524.49	1594.43	17518.18	15109.39	0
folate	146106.19	296497.66	82161.34	10326.16	251954.42	79826.73	0	0	0	236107.42	264906.41	18318.11	253850.12	158236.94	3288.35
GDP	20488.57	31357.54	11571.2	1159.01	32668.16	9899.12	3269.39	1970.52	0	28087.91	24436.7	1878.71	14112.68	18964.7	376.08
CDP-ethanolamine	2045887.62	2487983.75	1150611.88	155919	2660955.75	1031315	0	0	0	2787541.25	2703780.25	312130.66	2454683.25	1830037	28783.16
FMN	5995.62	8690.2	9528.25	437.24	31380.69	6356.59	0	0	0	20945.91	7460.43	3009.88	10698.38	13838.95	0
cholesteryl sulfate	621843.5	685827.44	298410.22	19901.56	686620.94	220561.88	637274.38	425919.22	9013.3	715515.5	618080.94	40351.43	702412	483501.72	3891.94
dUTP	30688.29	37315.29	15318.49	2115.51	36001.4	9744.93	0	0	0	38153	36846.24	3825.9	25312.84	22533.45	383.12
Pro-Val-Asn-Phe (PVNF)	40623.86	59753.12	22963.06	2201.51	40315.43	10884.3	0	0	0	147862.55	129560.66	11199.73	76567.98	53273.83	331.55
UTP	8280.7	14283.56	2455.81	0	11577.07	2580.37	0	0	0	9694.31	12240.96	1688.2	11668.59	4858.18	0
His-Val-Asp-Asp (HVDD)	3437.18	4738.92	4990.62	0	9949.8	1349.85	0	0	0	52262.89	44324.47	6123.08	23384.3	19843.77	0
CDP-choline	59915.66	77239.15	36354.84	6457.02	59622.81	33833.73	0	0	0	74259.51	60931.98	11849.22	59659.33	63504.14	1468.59
Pro-Glu-Glu-Lys (PEEK)	24963.88	33796.39	14957.31	417.79	17944.49	8969.28	0	1346.57	0	84103.84	61804.12	10214.6	43398.22	32077.84	1066.67
dGTP/ATP	37903.5	84403.8	19340.08	1121.06	79643.39	24541.18	0	3015.84	0	81186.7	118968.98	2103.99	41749.61	44713.91	402.72
UDP-D-glucose	6576017.5	9051723	3067996	290176.47	9020479	2356698.5	0	0	0	9149937	9223567	589956.31	8993021	5478597.5	75166.9
UDP-D-glucuronate	250942.12	402598.59	119382.88	9945.5	352428.88	81385.09	42379.14	13365.38	0	369835.88	389188.72	22961.12	290346.25	218634.75	2214.35
ADP-D-glucose	482811.09	684680.81	249585.36	18624.02	718550.5	167864.67	0	0	0	734433.19	732768.06	42566.09	638757.19	384483.75	3642.42
UDP-N-acetyl-glucosamine	2729322	3861353	1352440.5	125684.3	4146798	1082131.75	0	0	0	3751749.75	3907878	234440.23	3673917.25	2358553.75	25918.08
glutathione disulfide	22850082	29537608	9821672	964810.69	29801166	6790413.5	8332.05	4958.22	0	33348288	31334002	2425055	24912574	18616592	242380.73
NAD+	14214072	19914576	6385683.5	597724.94	21128218	5068859.5	0	0	0	21037954	21416334	1125311	20593374	12595528	100404.3
NADH	60831.61	76099.59	18739.48	1060.33	46536.11	9639.89	0	0	0	103548.51	106897.6	4313.2	64459.96	41910.96	321.84
Val-Asp-Pro-Val-Asn-Phe (VDPVNF)	5774.7	8510.02	0	0	0	0	0	0	0	18008.61	14545.97	1575.73	9472.17	12313.13	0
NADP+	2674291.25	3692058.25	1176781.62	77791.09	4157272.75	865908.69	0	2696.01	0	4058086.75	3838534	190263.14	3022009.75	2268184.75	17792.29
NADPH	132877.45	192898.58	63255.07	3811.21	230733.31	43142.5	0	0	0	228904.98	213198.33	10914.88	179388.12	116728.38	1430.09
FAD	144131.27	189449.11	59693.31	4403.68	230935.56	37118.45	0	0	0	263745.28	194855.14	6588.1	164270.67	89642.06	767.75
Decanoyl-CoA	62002.07	149462.78	35610.57	822.73	127503.97	20123.33	0	0	0	129629.9	182619.52	2309.92	104026.27	71666.09	244.42
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical formula	Pubchem id	retention index
Phenol Red	C19H14O5S		16.91
aspartate (standard)	C4H7NO4		4.46E+00
chlorpropamide	C10H13ClN2O3S	C06907	17.2
alanine/sarcosine	C3H7NO2	C00213	1
lactate	C3H6O3	C00186|C00256|C01432	7.28
4-aminobutyrate	C4H9NO2	C00334	4
serine	C3H7NO3	C00065	1.14
glycerate	C3H6O4	C00258	6.35
proline	C5H9NO2	C00148	1.27
maleic acid	C4H4O4	C01384	12.71
fumarate	C4H4O4	C00122	13.49
2-keto-isovalerate	C5H8O3	C00141	13.06
valine	C5H11NO2	C00183	1.45
succinate/Methylmalonic acid	C4H6O4	C02170	11.72
threonine/homoserine	C4H9NO3	C00263	1
nicotinate	C6H5NO2	C00253	11.2
taurine	C2H7NO3S	C00245	0.82
Pyroglutamic acid	C5H7NO3	C01879	7.69
DL-Pipecolic Acid	C6H11NO2	C00408	1.2
Citraconic acid	C5H6O4	C02226	13.29
Ketoleucine	C6H10O3	C00233	14.3
hydroxyproline/Aminolevulinate	C5H9NO3	C01157	1.15
N-Acetyl-L-alanine	C5H9NO3	C01073	8.51
creatine	C4H9N3O2	C00300	1.33
isoleucine	C6H13NO2		2.22
leucine	C6H13NO2	C00123	2.6
asparagine	C4H8N2O3	C00152	1.15
Hydroxyisocaproic acid	C6H12O3	HMDB00746	14.14
ornithine	C5H12N2O2	C00077	1
malate	C4H6O5	C00149|C00497|C00711	12.7
homocysteine	C4H9NO2S	C00155	1
adenine	C5H5N5	C00147	3.5
hypoxanthine	C5H4N4O	C00262	1.18
anthranilate	C7H7NO2	C00108	13.51
p-aminobenzoate	C7H7NO2	C00568	8.7
p-hydroxybenzoate	C7H6O3	C00156|C00587	10.88
a-ketoglutarate	C5H6O5	C00026	13.13
glutamine	C5H10N2O3	C00064	1.17
lysine	C6H14N2O2	C00047	0.85
glutamate	C5H9NO4	C00025	3.26
2-Hydroxy-2-methylbutanedioic acid	C5H8O5		12.06
methionine	C5H11NO2S	C00073	1.77
ribose	C5H10O5		1.22
guanine	C5H5N5O	C00242	3.4
xanthine	C5H4N4O2	C00385	2.69
histidine	C6H9N3O2	C00135	0.87
orotate	C5H4N2O4	C00295	8.1
dihydroorotate	C5H6N2O4	C00337	6.9
Aminoadipic acid	C6H11NO4	C00956	3.22
carnitine	C7H15NO3	C00318|C15025	1
phenylalanine	C9H11NO2	C00079	4.37
quinolinate	C7H5NO4	C03722	13.58
phosphoenolpyruvate	C3H5O6P	C00074	13.83
Uric acid	C5H4N4O3	C00366	6.17
pyridoxine	C8H11NO3	C00314	1.8
D-glyceraldehdye-3-phosphate	C3H7O6P	C00111|C00661	7.35
sn-glycerol-3-phosphate	C3H9O6P	C00093	7.3
N-acetyl-L-ornithine	C7H14N2O3	C00437	1.21
arginine	C6H14N4O2	C00062	0.87
acetyl-aspartate	C6H9NO5		13
citrulline	C6H13N3O3	C00327	0.9
N-carbamoyl-L-aspartate	C5H8N2O5	C00438	12.25
Pyrophosphate	P2H4O7	C00013	13.87
glucono-lactone	C6H10O6	C00198	6.9
Hexose	C6H12O6		1.13
myo-inositol	C6H12O6	C00137	7.2
tyrosine	C9H11NO3	C00082	2
4-Pyridoxic acid	C8H9NO4	C00847	14.14
3-phospho-serine	C3H8NO6P	C01005	8.2
3-phosphoglycerate	C3H7O7P	C00197	13.58
Acetyllysine	C8H16N2O3	C02727|C12989	1.1
Kynurenic acid	C10H7NO3	C01717	14.22
N-acetyl-glutamate	C7H11NO5	C00624	13.37
citrate/isocitrate	C6H8O7	C00158|C00311	13.6
2-dehydro-D-gluconate	C6H10O7	C00629	5
D-gluconate	C6H12O7	C00257	5
tryptophan	C11H12N2O2	C00078|C00525|C00806	7.5
Xanthurenic acid	C10H7NO4	C02470	14.14
D-glucarate	C6H10O8	C00767	13
deoxyribose-phosphate	C5H11O7P	C00673	7.74
pantothenate	C9H17NO5	C00864	10.69
Ser-Asp (SD)	C7H12N2O6		4.08
N-acetyl-glucosamine	C8H15NO6	C00140	1.71
cystathionine	C7H14N2O4S	C00542	1.14
prephenate	C10H10O6	C00251	13.87
ribulose-5-phosphate	C5H11O8P		7.81
ribose-phosphate	C5H11O8P	C00117	6
Ribose-5-phosphate	C5H11O8P		6.94
Pro-Asp (PD)	C9H14N2O5		4.68
Val-Asp (VD)	C9H16N2O5		6.33
Cystine	C6H12N2O4S2	C00491	1.29
cytidine	C9H13N3O5	C00475	1.2
biotin	C10H16N2O3S	C00120	12.92
Glu-Val (EV)	C10H16N2O5		7.99
Pro-Glu (PE)	C10H16N2O5		4.55
Leu-Asp (LD)	C10H18N2O5		8.65
deoxyadenosine	C10H13N5O3	C00559	11.99
D-glucosamine-1/6-phosphate	C6H14NO8P	C03783	1.9
hexose-phosphate	C6H13O9P	C00085	7
glucose-1-phosphate	C6H13O9P	C00103	7.98
thiamine	C12H16N4OS	C00378	1.55
1_3-Bisphosphoglyceric acid	C3H8O10P2		13.87
deoxyguanosine	C10H13N5O4	C00212	4.8
inosine	C10H12N4O5	C00294	3.5
6-phospho-D-gluconate	C6H13O10P	C00345	13.38
1-Methyladenosine	C11H15N5O4	C02494	3
xanthosine	C10H12N4O6	C01762	7.77
D-sedoheptulose-1/7-phosphate	C7H15O10P	C00281|C05382|C06222	7.29
L-arginino-succinate	C10H18N4O6	C03406	3.25
S-methyl-5'-thioadenosine	C11H15N5O3S	C00170	11.6
4-phosphopantothenate	C9H18NO8P	C03492	13.94
N-acetyl-glucosamine-1/6-phosphate	C8H16NO9P	C04256|C00357	7.3
cCMP	C9H12N3O7P		4.91
dCMP	C9H14N3O7P	C00239	9.8
glutathione	C10H17N3O6S	C00051	8.02
Geranyl-PP	C10H20O7P2	C00341	16.46
Asp-Ala-Leu (DAL)	C13H23N3O6		13
Pro-Thr-Thr (PTT)	C13H23N3O6		1.4
Isopentyl-PP	C10H24O7P2		15.06
Octulose 8/1P	C8H17O11P		6
dTMP	C10H15N2O8P	C00364	11.27
CMP	C9H14N3O8P	C00055	8.61
UMP	C9H13N2O9P	C00105	10.32
dAMP	C10H14N5O6P	C00360	12
Asp-Leu-Ser (DLS)	C13H23N3O7		11.46
Ile-Asp-Ser (IDS)	C13H23N3O7		8.38
Ser-Asp-Leu (SDL)	C13H23N3O7		11.22
Ser-Ile-Asp (SID)	C13H23N3O7		10.96
nicotinamide mononucleotide	C11H15N2O8P		1.71
Nicotinic acid mononucleotide	C11H14NO9P		11.44
fructose-1-6-bisphosphate	C6H14O12P2		13.6
cGMP	C10H12N5O7P		8.2
dGMP/AMP	C10H14N5O7P	C00362	11
IMP	C10H13N4O8P	C00130	10.5
4-phosphopantetheine	C11H23N2O7PS	C01134	13.3
GMP	C10H14N5O8P	C06193	10.5
xanthosine-5-phosphate	C10H13N4O9P	C00655	12.7
orotidine-5'-phosphate	C10H13N2O11P	C01103	13.58
Sedoheptulose bisphosphate	C7H16O13P2		13.64
Pro-Glu-Glu (PEE)	C15H23N3O8		10.5
Asp-Leu-His (DLH)	C16H25N5O6		3.73
S-adenosyl-L-homocysteine	C14H20N6O5S	C00021	6.86
5-phosphoribosyl-1-pyrophosphate	C5H13O14P3	C00119	15.13
Octulose Bisphosphate	C8H18O14P2		13.64
CDP	C9H15N3O11P2	C00112	13.53
UDP	C9H14N2O12P2	C00015	13.81
Cholic acid	C24H40O5	HMDB00619	16.69
dGDP/ADP	C10H15N5O10P2	C00008	14
IDP	C10H14N4O11P2	C00104	13.9
folate	C19H19N7O6	C00504	13.99
GDP	C10H15N5O11P2	C00035	13.9
CDP-ethanolamine	C11H20N4O11P2	C00570	6.38
FMN	C17H21N4O9P	C00061	14.54
cholesteryl sulfate	C27H46O4S	HMDB00653	17.25
dUTP	C9H15N2O14P3	C00460	14.81
Pro-Val-Asn-Phe (PVNF)	C23H33N5O6		11.64
UTP	C9H15N2O15P3	C00075	14.81
His-Val-Asp-Asp (HVDD)	C19H29N6O9		9.83
CDP-choline	C14H26N4O11P2	C00307	6.53
Pro-Glu-Glu-Lys (PEEK)	C21H35N5O9		3.38
dGTP/ATP	C10H16N5O13P3	C00002	14.77
UDP-D-glucose	C15H24N2O17P2	C00029	13.44
UDP-D-glucuronate	C15H22N2O18P2	C00167	14.68
ADP-D-glucose	C16H25N5O15P2	C00498	13.72
UDP-N-acetyl-glucosamine	C17H27N3O17P2	C00043	13.37
glutathione disulfide	C20H32N6O12S2	C00127	12.94
NAD+	C21H27N7O14P2	C00003	8.62
NADH	C21H29N7O14P2	C00004	14.14
Val-Asp-Pro-Val-Asn-Phe (VDPVNF)	C32H47N7O10		16.38
NADP+	C21H28N7O17P3	C00006	13.87
NADPH	C21H30N7O17P3	C00005	14.87
FAD	C27H33N9O15P2	C00016	15
Decanoyl-CoA	C31H54N7O17P3S	C05274	19.35
METABOLITES_END
#END