#METABOLOMICS WORKBENCH taq5016_20211208_093247 DATATRACK_ID:2970 STUDY_ID:ST002011 ANALYSIS_ID:AN003277 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                   	Waters 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	Blank1	Blank2	Blank3	KAI407-1	KAI407-2	KAI407-3	MMV030084-1	MMV030084-2	MMV030084-3	ND1	ND2	ND3	Pool1	Pool2
Factors	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: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
chlorpropamide	5.92E+08	6.77E+08	4.67E+08	4.94E+08	6.36E+08	6.87E+08	6.92E+08	4.84E+08	4.66E+08	6.78E+08	4.66E+08	4.88E+08	6.28E+08	6.83E+08
aspartate (standard)	3.68E+08	3.60E+08	2.35E+08	2.12E+08	3.04E+08	2.88E+08	2.75E+08	2.14E+08	1.99E+08	2.85E+08	2.23E+08	2.11E+08	3.06E+08	2.79E+08
Phenol Red	126177.5	16290.37	25045.94	1.07E+08	1.68E+08	1.60E+08	1.96E+08	1.41E+08	1.31E+08	1.70E+08	1.29E+08	1.14E+08	1.86E+08	1.66E+08
pyruvate	3885631	3805325	3374521	2.49E+08	3.83E+08	3.76E+08	4.02E+08	3.54E+08	3.07E+08	5.02E+08	4.46E+08	4.25E+08	4.21E+08	4.05E+08
alanine/sarcosine	132131.1	59636.8	77949.53	1.67E+07	2.40E+07	2.34E+07	3.00E+07	1.46E+07	2.55E+07	2.81E+07	2.08E+07	2.41E+07	2.72E+07	2.73E+07
lactate	1.39E+09	8.99E+08	2.92E+08	3.99E+09	5.19E+09	5.33E+09	5.84E+09	4.98E+09	5.71E+09	6.84E+09	5.83E+09	5.52E+09	4.74E+09	6.01E+09
4-aminobutyrate	45699.91	55546.38	33479.19	1.07E+08	1.48E+08	1.44E+08	1.84E+08	1.41E+08	1.39E+08	1.54E+08	1.19E+08	1.19E+08	1.68E+08	1.61E+08
serine	1132534	382997.9	1264971	3.94E+07	5.46E+07	5.75E+07	7.05E+07	5.56E+07	5.73E+07	5.96E+07	4.46E+07	4.15E+07	6.30E+07	6.25E+07
glycerate	3399196	2041749	1877299	7585178	5092368	3127497	3013447	1.05E+07	9870186	6153462	1.29E+07	1.39E+07	4838611	3289674
proline	21428.31	54903.03	134416.2	7.67E+07	1.02E+08	9.91E+07	1.17E+08	1.04E+08	9.89E+07	1.08E+08	1.00E+08	1.00E+08	1.12E+08	1.05E+08
fumarate	687046.2	130443.6	300396.2	3.05E+07	4.85E+07	4.79E+07	7.94E+07	5.23E+07	5.43E+07	6.27E+07	4.81E+07	4.64E+07	5.92E+07	5.69E+07
maleic acid	4992708	4268290	628895.9	1.53E+08	2.26E+08	2.11E+08	3.12E+08	2.38E+08	2.44E+08	2.79E+08	2.16E+08	2.01E+08	2.71E+08	2.70E+08
indole	0	0	0	332933.9	453907.9	476207.1	614757.7	449862.6	445252.9	542755.9	383243.4	377013.1	477540.9	533080.4
valine	449545.1	461321.2	240448.6	3.11E+08	4.87E+08	4.94E+08	6.01E+08	4.34E+08	3.95E+08	5.30E+08	4.10E+08	4.02E+08	5.53E+08	5.30E+08
succinate/Methylmalonic acid	2.72E+07	2.80E+07	2.43E+07	6.11E+08	9.03E+08	9.62E+08	1.21E+09	8.86E+08	8.89E+08	1.17E+09	8.71E+08	8.65E+08	1.03E+09	1.10E+09
threonine/homoserine	558585.6	262785.1	691463.6	5.39E+07	6.44E+07	6.00E+07	7.34E+07	5.63E+07	6.76E+07	6.40E+07	4.81E+07	6.16E+07	6.59E+07	6.84E+07
nicotinate	0	0	18719.94	8372197	1.30E+07	1.73E+07	2.05E+07	1.02E+07	1.61E+07	1.98E+07	9510009	1.29E+07	1.56E+07	2.02E+07
Pyroglutamic acid	4.91E+07	2.10E+07	3.34E+07	2.98E+08	4.38E+08	4.49E+08	5.67E+08	4.38E+08	4.21E+08	5.66E+08	4.66E+08	4.29E+08	5.42E+08	5.09E+08
DL-Pipecolic Acid	69247.75	46929.72	53185.74	5.55E+07	1.16E+08	1.19E+08	1.99E+08	1.09E+08	1.10E+08	1.62E+08	8.75E+07	8.43E+07	1.70E+08	1.60E+08
hydroxyproline/Aminolevulinate	43487.56	34105.67	33755.62	4.16E+07	5.64E+07	5.53E+07	5.94E+07	4.87E+07	5.21E+07	5.75E+07	4.78E+07	4.66E+07	5.82E+07	5.62E+07
N-Acetyl-L-alanine	732811.4	1440737	288934.8	2.74E+07	4.24E+07	4.50E+07	7.02E+07	4.84E+07	5.33E+07	5.64E+07	3.89E+07	4.17E+07	5.20E+07	5.50E+07
isoleucine	494555.5	169170	229381.9	7.23E+08	1.19E+09	1.27E+09	1.39E+09	1.06E+09	8.97E+08	1.25E+09	1.00E+09	8.63E+08	1.24E+09	1.22E+09
leucine	86561	105930	150346.5	1.16E+09	1.64E+09	1.74E+09	2.00E+09	1.59E+09	1.48E+09	1.78E+09	1.59E+09	1.45E+09	1.82E+09	1.79E+09
asparagine	635171.9	107433.4	195454.2	1.18E+08	1.45E+08	1.49E+08	1.70E+08	1.23E+08	1.30E+08	1.55E+08	1.25E+08	1.07E+08	1.54E+08	1.62E+08
aspartate	2893250.91	177880.7	386871.055	2.12E+09	3.03E+09	2.89E+09	3.70E+09	2.83E+09	2.71E+09	3.19E+09	2.48E+09	2.32E+09	3.04E+09	2.85E+09
malate	4410089	1.64E+07	1.32E+07	1.60E+09	2.12E+09	2.22E+09	3.01E+09	2.34E+09	2.33E+09	2.89E+09	2.00E+09	2.14E+09	2.42E+09	2.52E+09
hypoxanthine	50901.37	10802.39	8196.759	2.74E+08	4.56E+08	4.88E+08	5.25E+08	3.55E+08	3.23E+08	4.59E+08	3.37E+08	3.06E+08	4.73E+08	4.47E+08
a-ketoglutarate	1226703	566324.8	552418.2	1.52E+08	2.56E+08	2.25E+08	3.21E+08	2.38E+08	2.33E+08	2.78E+08	2.06E+08	1.80E+08	2.83E+08	2.89E+08
glutamine	2876484	502921.8	362302.8	5.18E+08	6.40E+08	7.21E+08	8.02E+08	6.17E+08	6.10E+08	6.84E+08	5.93E+08	5.58E+08	6.65E+08	7.62E+08
lysine	2186242	2378513	2791804	2.71E+07	3.35E+07	3.11E+07	5.27E+07	3.64E+07	3.74E+07	4.56E+07	3.08E+07	3.26E+07	3.24E+07	2.23E+07
glutamate	9763807.102	1357994.32	1519090.52	9.55E+09	1.27E+10	1.24E+10	1.53E+10	1.21E+10	1.22E+10	1.31E+10	1.05E+10	1.05E+10	1.40E+10	1.38E+10
2-Hydroxy-2-methylbutanedioic acid	8142150	1.19E+07	6100380	7.64E+07	1.02E+08	1.09E+08	1.25E+08	8.49E+07	8.22E+07	8.41E+07	7.12E+07	8.75E+07	9.91E+07	9.17E+07
methionine	12001.9	3448.647	5337.453	1.29E+08	2.01E+08	2.20E+08	2.60E+08	1.87E+08	1.71E+08	2.27E+08	1.81E+08	1.59E+08	2.20E+08	2.23E+08
ribose	12540.41	9423.984	5354.301	5424037	9635139	1.07E+07	1.29E+07	8472476	7659048	1.11E+07	8205580	6954882	1.07E+07	1.09E+07
guanine	18269.46	6817.751	4713.102	7408919	3.26E+07	3.57E+07	3.77E+07	1.48E+07	2.64E+07	3.55E+07	2.43E+07	1.99E+07	3.81E+07	3.69E+07
histidine	29284.173	86037.506	69247.8	1.69E+07	23416620	2.49E+07	2.99E+07	2.21E+07	2.30E+07	2.96E+07	2.02E+07	1.84E+07	25995225	2.65E+07
orotate	262024.1	109933.7	145066.8	3.19E+07	4.54E+07	4.97E+07	5.78E+07	3.96E+07	4.59E+07	4.11E+07	2.89E+07	3.29E+07	4.24E+07	4.12E+07
dihydroorotate	193397	358595.6	242662.9	5.00E+07	7.27E+07	6.85E+07	1.22E+08	8.16E+07	7.48E+07	9.46E+07	6.62E+07	6.13E+07	3.68E+08	3.63E+08
phenylalanine	57172.5	19715.66	31099.91	4.61E+08	6.86E+08	7.62E+08	9.01E+08	6.82E+08	5.89E+08	7.99E+08	6.47E+08	6.01E+08	7.74E+08	7.75E+08
phosphoenolpyruvate	8742.511	57136.86	49995.34	4.67E+07	8.90E+07	7.44E+07	1.09E+08	6.59E+07	7.43E+07	1.13E+08	7.29E+07	6.18E+07	9.95E+07	1.03E+08
pyridoxine	32538.5	19129	23991.75	1.80E+07	5.14E+07	5.90E+07	6.87E+07	2.82E+07	2.98E+07	6.01E+07	2.35E+07	3.27E+07	5.42E+07	6.08E+07
dihydroxy-acetone-phosphate	157380.41	246337.26	377444.92	7.62E+07	1.18E+08	1.00E+08	9.69E+07	6.83E+07	70339293.66	1.46E+08	1.12E+08	1.39E+08	1.15E+08	113057401
sn-glycerol-3-phosphate	1171194	115220.7	287040.5	2.77E+08	3.78E+08	4.04E+08	5.21E+08	3.38E+08	4.19E+08	5.58E+08	3.69E+08	4.12E+08	4.59E+08	5.26E+08
N-acetyl-L-ornithine	54402.3	26011.41	12212.09	4243952	7107456	6695887	1.32E+07	7910212	1.25E+07	8255508	6144644	8645075	9514368	9411086
arginine	17414316.6	2461614.812	2615731.91	19831144.06	2.81E+07	3.15E+07	2.93E+07	2.58E+07	2.64E+07	4.36E+07	3.77E+07	2.76E+07	3.81E+07	3.03E+07
acetyl-aspartate	659756.6	435924.8	406308.9	6845897	8230962	8831353	9732772	6876314	7649334	8513433	5795646	6796129	7345212	9059175
N-carbamoyl-L-aspartate	214985.5	127192	65991.16	1.26E+09	1.73E+09	1.73E+09	2.46E+09	1.73E+09	1.82E+09	1.82E+09	1.21E+09	1.33E+09	4.14E+09	4.23E+09
glucono-lactone	131694.9	128157.6	67281.47	2.06E+07	2.82E+07	2.72E+07	3.17E+07	2.67E+07	2.88E+07	2.27E+07	1.88E+07	1.83E+07	3.16E+07	2.67E+07
Hexose	3068587	1611466	1654779	2.16E+08	2.95E+08	3.07E+08	2.48E+08	2.27E+08	1.70E+08	2.17E+08	2.14E+08	8.49E+07	2.34E+08	2.39E+08
tyrosine	286973.2	55611.27	56855.39	3.73E+08	5.65E+08	5.75E+08	6.74E+08	5.02E+08	4.76E+08	5.95E+08	4.64E+08	4.19E+08	6.22E+08	6.09E+08
4-Pyridoxic acid	20079.48	77745.62	229261.5	8314884	1.17E+07	1.11E+07	1.34E+07	9274038	1.01E+07	1.12E+07	8820822	7519576	6756494	1.28E+07
3-phospho-serine	0	17472.79	10736.58	9.54E+07	4.98E+07	1.34E+08	1.65E+08	9.75E+07	1.34E+08	1.71E+08	8.39E+07	1.11E+08	5.20E+07	1.63E+08
3-phosphoglycerate	14332.46	344052.3	540719.9	3.05E+08	5.33E+08	5.33E+08	6.19E+08	3.69E+08	4.30E+08	7.68E+08	5.11E+08	5.53E+08	5.71E+08	6.77E+08
N-acetyl-glutamine	125680.4	56005.01	17465.48	1807788	2447720	2774852	4302442	2990060	3077550	3739323	2248152	2707604	3290769	3666398
Acetyllysine	17013.3	4069.275	0	2165521	5815085	5300728	9811747	5054930	3839904	6724980	3383930	1380585	7500956	7723268
N-acetyl-glutamate	51875.91	59733.9	83951.45	3.38E+07	4.49E+07	4.86E+07	6.25E+07	4.21E+07	4.31E+07	4.98E+07	3.30E+07	3.39E+07	4.40E+07	5.50E+07
citrate/isocitrate	5838512	9508769	1.11E+07	2.54E+08	4.45E+08	4.81E+08	6.66E+08	4.77E+08	4.55E+08	6.08E+08	4.16E+08	3.50E+08	4.32E+08	5.28E+08
2-dehydro-D-gluconate	228353.8	105355.3	69467.17	4220511	5934502	5460065	4102226	2833078	4988378	5498662	3131860	3848876	5998752	2995923
D-gluconate	672278.23	67376.67	121886.7	188107662.9	3.45E+08	2.87E+08	3.17E+08	257171812	318124132.2	3.27E+08	243062293.2	223124241	3.45E+08	2.80E+08
tryptophan	62100.93	18695.42	50150.65	4.71E+07	6.48E+07	6.98E+07	8.19E+07	6.69E+07	6.21E+07	7.72E+07	6.04E+07	5.74E+07	7.49E+07	7.39E+07
pantothenate	32592.35	79944.43	136280.5	4437794	7642559	6988545	9383429	7905084	7032632	7462932	6454145	4566245	9377210	8174954
Ser-Asp (SD)	7049.508	9778.005	10539.35	1.28E+07	1.78E+07	1.76E+07	3.21E+07	2.15E+07	2.10E+07	2.59E+07	1.69E+07	1.71E+07	2.24E+07	2.92E+07
deoxyuridine	250008.4	23108.47	14886.92	1.66E+07	2.49E+07	2.92E+07	2.77E+07	1.70E+07	1.45E+07	2.38E+07	1.75E+07	1.71E+07	2.39E+07	2.73E+07
ribulose-5-phosphate	215387.9	33354.02	33025.91	1.50E+07	2.07E+07	2.04E+07	2.35E+07	1.91E+07	1.70E+07	2.35E+07	1.88E+07	1.77E+07	2.10E+07	2.21E+07
ribose-phosphate	14495.48	48720.48	79243.75	2.41E+07	3.88E+07	3.54E+07	4.73E+07	3.42E+07	4.07E+07	5.15E+07	3.36E+07	3.50E+07	4.20E+07	4.57E+07
Ribose-5-phosphate	53722.12	57680.76	58285.68	5.48E+07	1.19E+08	7.36E+07	1.55E+08	1.19E+08	8.03E+07	1.09E+08	1.17E+08	7.77E+07	1.31E+08	9.15E+07
Pro-Asp (PD)	75239.55	20478.8	15309.09	4.28E+08	6.76E+08	5.85E+08	1.28E+09	8.68E+08	8.60E+08	9.43E+08	6.67E+08	6.07E+08	1.00E+09	1.01E+09
Val-Asp (VD)	24024.11	6492.778	10884.66	7798424	5532806	1.34E+07	2.49E+07	1.10E+07	2.18E+07	2.20E+07	6220418	1.35E+07	6911042	2.26E+07
thymidine	179312.3	214312.2	225786	737765.4	1054040	1411773	1572418	954953.6	947875.4	1137163	965915.9	1087459	1228415	1351059
cytidine	1439062	440020.7	222893	1.28E+09	1.37E+09	1.37E+09	1.65E+09	1.47E+09	6.85E+08	1.81E+09	1.51E+09	1.57E+09	1.63E+09	1.58E+09
uridine	5082.183	12355.3	12628.5	505459.8	2363567	3250514	3091807	1462867	1322598	2522340	369589.2	1272623	2198762	2358347
biotin	85104.53	85403.31	21957.89	401551.7	815573	795193.2	683936.1	648599.8	338492.8	722742.2	726643	434423.7	872744.1	602690.1
Pro-Glu (PE)	25277.67	4879.986	3315.718	3.74E+07	5.49E+07	4.57E+07	1.06E+08	7.95E+07	7.28E+07	7.46E+07	5.79E+07	5.20E+07	8.63E+07	8.10E+07
Leu-Asp (LD)	14706.04	6014.82	6542.545	5895378	8570333	1.01E+07	1.82E+07	9738765	1.23E+07	1.13E+07	6335786	7781494	1.04E+07	1.38E+07
D-glucosamine-1/6-phosphate	0	0	3639.025	1.62E+07	3.19E+07	2.99E+07	2.51E+07	1.33E+07	1.36E+07	3.02E+07	1.65E+07	1.73E+07	2.94E+07	2.68E+07
fructose-6-phosphate	266234.5	19361.59	61499.98	2.42E+08	3.15E+08	2.58E+08	3.09E+08	2.69E+08	2.64E+08	3.32E+08	2.68E+08	2.56E+08	3.40E+08	2.97E+08
glucose-1-phosphate	266234.5	19361.59	61499.98	2.42E+08	3.15E+08	2.58E+08	3.09E+08	2.69E+08	2.64E+08	3.32E+08	2.68E+08	2.56E+08	3.40E+08	2.97E+08
thiamine	10341.44	31618.18	148857.7	2.84E+07	3.80E+07	3.80E+07	4.93E+07	3.60E+07	4.13E+07	4.29E+07	3.14E+07	3.05E+07	4.30E+07	4.34E+07
2_3-Diphosphoglyceric acid	0	8130770	1.17E+07	2.98E+09	4.53E+09	3.86E+09	4.66E+09	3.36E+09	3.69E+09	4.44E+09	3.16E+09	2.68E+09	4.28E+09	4.53E+09
inosine	7777.564	10933.83	12958.8	4.13E+07	7.67E+07	7.56E+07	9.77E+07	5.89E+07	5.66E+07	8.05E+07	5.34E+07	5.08E+07	8.31E+07	7.77E+07
6-phospho-D-gluconate	13775.91	8541.947	3747.893	7.60E+07	1.24E+08	1.09E+08	1.43E+08	9.92E+07	1.02E+08	1.38E+08	8.91E+07	8.36E+07	1.16E+08	1.41E+08
guanosine	3242.148	4001.265	11243.6	6164138	9000234	9647125	1.22E+07	8265387	9402933	1.08E+07	7745526	7708122	1.19E+07	1.17E+07
xanthosine	7257.067	0	0	4467832	7916427	7928830	1.11E+07	6416904	6274825	9249849	5555786	5813840	8218825	9589593
D-sedoheptulose-1/7-phosphate	120596.1	202640.1	160178.8	2.56E+07	3.91E+07	2.61E+07	4.40E+07	3.36E+07	3.68E+07	4.06E+07	2.76E+07	2.66E+07	4.03E+07	3.91E+07
L-arginino-succinate	0	0	0	1924456	2915180	2866038	3881724	2552815	2334120	2991869	1406960	1840000	3101910	1498347
4-phosphopantothenate	17076.79	16387.17	30619.82	2.82E+08	4.21E+08	4.11E+08	4.95E+08	3.26E+08	3.44E+08	4.56E+08	2.99E+08	3.04E+08	3.90E+08	4.26E+08
N-acetyl-glucosamine-1/6-phosphate	0	0	0	4787330	5835716	7265705	10063940	5944257	7986635	10847726	5040835	6496029	6430066	9588652
dCMP	9901.824	0	0	4788610	8275364	7486666	7270535	5000458	5301524	6948544	4944970	4714503	7177606	6817044
glutathione	373229.4	1554081	808033.3	1.63E+09	2.29E+09	1.91E+09	2.54E+09	2.04E+09	2.37E+09	2.31E+09	1.84E+09	1.64E+09	2.34E+09	2.32E+09
Octulose 8/1P	29304.69	94002.3	56317.86	7984710	1.19E+07	1.06E+07	1.51E+07	1.09E+07	1.21E+07	1.30E+07	8823671	8443358	1.26E+07	1.37E+07
dTMP	86345.69	9194.186	11785.71	1499712	2234828	2701725	2253702	1414086	1916841	1976826	1447983	1493371	2025414	2058175
CMP	0	0	0	5.37E+07	8.18E+07	5.71E+07	4.15E+07	3.30E+07	2.58E+07	4.40E+07	3.43E+07	2.87E+07	4.88E+07	4.16E+07
UMP	77518	2190.111	7855.557	2.61E+08	3.96E+08	3.30E+08	2.85E+08	1.95E+08	1.63E+08	2.93E+08	2.01E+08	1.83E+08	2.69E+08	2.59E+08
cyclic-AMP	229710.3	182205.5	445097.9	1528326	2269239	2042255	2134536	1712388	1604774	1913977	1504083	1477229	2183744	2036131
dAMP	0	4105.207	0	1393023	2146157	1983792	2603909	1763706	1696327	2229468	1552157	1456188	2266612	2382522
Asp-Leu-Ser (DLS)	9138.014	58272.3	21786.34	5355448	8404598	7158282	1.89E+07	1.33E+07	1.21E+07	1.17E+07	7690956	7309412	1.29E+07	1.33E+07
Ser-Ile-Asp (SID)	134279	77249.7	129260.6	1546224	2363308	1854325	5388883	4001036	3895707	3062718	2361388	2130093	3787824	3706634
nicotinamide mononucleotide	4049.081	3242.784	8300.1	2246994	3692312	3621261	4847710	2986376	3048489	3923950	2292368	2302537	3591585	4212191
fructose-1-6-bisphosphate	0	158870.6	244715.1	2.08E+08	3.31E+08	2.98E+08	2.75E+08	1.95E+08	2.05E+08	3.63E+08	2.72E+08	2.44E+08	3.11E+08	3.19E+08
dGMP/AMP	499132.3	267445	217306.7	7.09E+07	1.23E+08	1.08E+08	1.32E+08	1.00E+08	1.00E+08	1.30E+08	9.92E+07	8.31E+07	1.31E+08	1.23E+08
IMP	699545.6	4120.789	9329.113	9.52E+07	1.45E+08	1.25E+08	1.63E+08	1.21E+08	1.20E+08	1.52E+08	1.12E+08	9.83E+07	1.53E+08	1.57E+08
4-phosphopantetheine	0	0	0	813674.9	715360.9	1279030	1452665	846944.5	1210924	1418150	754308.9	1046938	571404.1	1393414
GMP	49251.78	24465.33	50334.55	6.89E+07	1.01E+08	8.27E+07	7.73E+07	5.66E+07	4.66E+07	8.70E+07	6.29E+07	5.58E+07	8.33E+07	8.55E+07
xanthosine-5-phosphate	4682.783	0	4166.539	2044110	2875644	3159190	4881447	3165469	3835782	3798736	2083721	2108022	2542305	3356784
Atovaquone	0	0	0	0	0	0	0	0	0	0	0	0	24759.47	31751.99
orotidine-5'-phosphate	0	0	0	1247272	2414862	2052175	2018960	1695484	1686723	1812880	1274425	1700381	2026558	1865464
Sedoheptulose bisphosphate	0	6378.419	11885.35	1.87E+07	2.96E+07	2.74E+07	2.71E+07	1.93E+07	1.99E+07	3.17E+07	2.20E+07	2.01E+07	2.84E+07	2.89E+07
Pro-Glu-Glu (PEE)	4675.172	8295.51	8630.312	6771272	1.05E+07	8991989	2.50E+07	1.75E+07	1.64E+07	1.56E+07	1.17E+07	1.03E+07	1.70E+07	1.71E+07
Asp-Leu-His (DLH)	0	0	0	1.37E+07	2.10E+07	1.88E+07	6.40E+07	4.56E+07	4.28E+07	3.70E+07	2.76E+07	2.65E+07	4.02E+07	4.05E+07
S-adenosyl-L-homocysteine	0	0	5769.264	4.51E+07	6.87E+07	5.22E+07	6.73E+07	5.54E+07	5.54E+07	6.66E+07	5.40E+07	4.44E+07	7.32E+07	5.52E+07
dCDP	0	5047.27	0	4092789	6201026	6115235	6275477	4433258	5660149	6413854	4625894	4130084	5506794	6531964
5-phosphoribosyl-1-pyrophosphate	0	37378.61	110289.4	2.47E+07	3.77E+07	2.50E+07	3.58E+07	3.69E+07	2.39E+07	3.39E+07	4.40E+07	3.13E+07	5.34E+07	3.32E+07
Octulose Bisphosphate	0	0	0	6607222	1.05E+07	9170131	1.39E+07	9751100	1.00E+07	1.29E+07	8337311	7599622	1.12E+07	1.18E+07
dTDP	0	0	0	1.01E+07	1.56E+07	1.42E+07	1.64E+07	1.23E+07	1.37E+07	1.57E+07	1.10E+07	9824296	1.36E+07	1.39E+07
CDP	0	5974.451	0	1.94E+07	2.84E+07	2.99E+07	2.78E+07	1.93E+07	2.50E+07	2.69E+07	2.03E+07	1.88E+07	2.01E+07	2.84E+07
UDP	12005.39	44805.11	96507.69	8.35E+07	1.23E+08	1.12E+08	1.11E+08	8.89E+07	1.04E+08	1.13E+08	8.66E+07	7.85E+07	9.92E+07	1.03E+08
Thiamine pyrophosphate	0	0	0	6387598	3996337	6746590	9161596	7008355	9817676	1.14E+07	5644399	6479592	3947428	9721774
dGDP/ADP	62975.73	942475.8	1126604	3.17E+08	4.78E+08	4.26E+08	4.99E+08	3.92E+08	4.29E+08	4.95E+08	3.78E+08	3.38E+08	4.80E+08	4.92E+08
folate	5512.224	20065.26	0	1.15E+07	1.70E+07	1.66E+07	2.02E+07	1.41E+07	1.48E+07	2.10E+07	1.39E+07	1.34E+07	1.67E+07	1.82E+07
GDP	12674.22	107752.2	132352.3	2.22E+07	3.34E+07	3.31E+07	3.14E+07	2.38E+07	2.91E+07	3.58E+07	2.54E+07	2.41E+07	3.13E+07	3.52E+07
CDP-ethanolamine	43251.16	4804.32	0	2.67E+08	4.98E+08	2.10E+08	2.55E+08	2.90E+08	2.20E+08	3.49E+08	3.17E+08	1.40E+08	4.37E+08	1.62E+08
FMN	0	0	0	538492.4	833281.8	671412.7	934278.3	627302.5	695156.8	836089.1	518023.2	504608.7	818755.1	691710.1
dCTP	0	0	4835.729	2.23E+07	3.73E+07	3.41E+07	4.58E+07	2.64E+07	3.15E+07	4.64E+07	2.47E+07	2.52E+07	3.62E+07	4.42E+07
Pro-Val-Asn-Phe (PVNF)	0	0	0	3796138	6112252	5157974	1.61E+07	1.23E+07	1.10E+07	9500399	7760420	7039567	1.08E+07	1.08E+07
dTTP	3471.552	61257.96	66411.95	1.11E+08	1.86E+08	1.63E+08	2.30E+08	1.40E+08	1.51E+08	2.12E+08	1.22E+08	1.15E+08	1.62E+08	1.84E+08
CTP	0	32589.55	171995.3	1.17E+08	1.95E+08	1.92E+08	2.24E+08	1.30E+08	1.59E+08	2.36E+08	1.23E+08	1.29E+08	1.52E+08	2.00E+08
UTP	0	835748.6	1274641	6.48E+08	1.05E+09	8.70E+08	1.03E+09	7.36E+08	7.51E+08	1.01E+09	7.25E+08	6.61E+08	9.11E+08	8.51E+08
His-Val-Asp-Asp (HVDD)	2892829.3	683433.93	419867.08	1872450.21	2578331.9	1599648.73	7032017.13	5008033.55	5112603.81	4123485.02	4168092.96	2529883.3	4485511.12	4373226.45
CDP-choline	0	0	0	7767972	1.10E+07	1.05E+07	1.23E+07	8360100	8421321	1.04E+07	7790130	7083502	1.03E+07	1.04E+07
dATP	0	57934.25	93385.99	3.68E+07	5.42E+07	5.23E+07	6.63E+07	4.33E+07	4.72E+07	6.33E+07	3.76E+07	3.72E+07	5.54E+07	6.76E+07
Pro-Glu-Glu-Lys (PEEK)	0	0	0	1615962	2637973	2219898	6226806	4124547	4173406	3645444	2343612	2271290	4250368	4000107
dGTP/ATP	1688.496	8813936	1.37E+07	1.99E+09	2.95E+09	2.53E+09	3.18E+09	2.45E+09	2.48E+09	3.02E+09	2.28E+09	2.07E+09	3.04E+09	3.03E+09
GTP	0	578642	653198.7	1.05E+08	1.33E+08	1.52E+08	1.52E+08	1.12E+08	1.13E+08	1.71E+08	1.01E+08	1.19E+08	1.16E+08	1.72E+08
UDP-D-glucose	0	5126.846	0	1.63E+08	2.53E+08	2.13E+08	2.75E+08	1.96E+08	1.97E+08	2.30E+08	1.70E+08	1.52E+08	2.55E+08	2.43E+08
UDP-D-glucuronate	0	0	0	4510718	8745006	6855032	1.06E+07	6087978	6290522	8213205	5076638	4403161	8309247	8577122
ADP-D-glucose	0	0	0	4838048	8081480	6094704	8356032	6197312	6126571	6551366	5170448	4238924	7627767	7086120
UDP-N-acetyl-glucosamine	0	4264.139	0	1.32E+08	2.05E+08	1.82E+08	1.99E+08	1.39E+08	1.38E+08	1.80E+08	1.31E+08	1.20E+08	1.85E+08	1.76E+08
glutathione disulfide	58438.86	77288.2	108486.2	6.94E+08	9.13E+08	9.13E+08	9.70E+08	7.62E+08	6.64E+08	9.85E+08	7.29E+08	7.50E+08	9.59E+08	9.40E+08
NAD+	49063.86	14411.37	9031.31	3.54E+08	4.92E+08	4.33E+08	5.47E+08	4.23E+08	4.18E+08	4.72E+08	3.81E+08	3.59E+08	4.97E+08	4.86E+08
NADH	0	0	0	2194882	4298332	4658010	6526010	4967808	6337992	6734090	4113432	2658031	7115870	4876609
NADP+	0	11477.34	36315.18	8.41E+07	1.26E+08	9.57E+07	1.41E+08	1.09E+08	9.98E+07	1.09E+08	8.84E+07	7.67E+07	1.24E+08	1.21E+08
NADPH	0	0	5210.886	1.19E+07	2.07E+07	1.92E+07	2.38E+07	1.87E+07	2.69E+07	2.69E+07	1.66E+07	1.15E+07	2.80E+07	2.00E+07
coenzyme A	0	300518.7	518503.5	3173239	4475763	4218133	6436226	5029770	5574308	6088180	3428757	3108382	4797918	5431446
FAD	0	0	0	3302738	4540846	3681872	4764662	4195620	3573883	3999956	3639223	3059518	4964349	3849758
acetyl-CoA	0	2877.329	4267.729	1.10E+07	2.38E+07	1.20E+07	1.47E+07	9419873	1.34E+07	1.34E+07	1.32E+07	8838409	1.45E+07	1.44E+07
succinyl-CoA/methylmalonyl-CoA	0	0	0	486084.4	496639.8	485466.6	900608.1	548538.2	728013.9	732177.5	657137	347454.3	804227.7	681349.8
Decanoyl-CoA	0	304441.9	605707.8	4352724	5831762	5659089	5541372	5180178	5530388	7336320	4378183	4123332	6136250	5011230
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical formula	Pubchem id	retention index
chlorpropamide	C10H13ClN2O3S	C06907	1.72E+01
aspartate (standard)	C4H7NO4		4.46E+00
Phenol Red	C19H14O5S		1.69E+01
pyruvate	C3H4O3	C00022	8.67E+00
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
glycerate	C3H6O4	C00258	6.35E+00
proline	C5H9NO2	C00148	1.27E+00
fumarate	C4H4O4	C00122	1.35E+01
maleic acid	C4H4O4	C01384	1.27E+01
indole	C8H7N	C16074	7.50E+00
valine	C5H11NO2	C00183	1.45E+00
succinate/Methylmalonic acid	C4H6O4	C02170	1.17E+01
threonine/homoserine	C4H9NO3	C00263	1.00E+00
nicotinate	C6H5NO2	C00253	1.12E+01
Pyroglutamic acid	C5H7NO3	C01879	7.69E+00
DL-Pipecolic Acid	C6H11NO2	C00408	1.20E+00
hydroxyproline/Aminolevulinate	C5H9NO3	C01157	1.15E+00
N-Acetyl-L-alanine	C5H9NO3	C01073	8.51E+00
isoleucine	C6H13NO2		2.22E+00
leucine	C6H13NO2	C00123	2.60E+00
asparagine	C4H8N2O3	C00152	1.15E+00
aspartate	C4H7NO4	C00049	4.28E+00
malate	C4H6O5	C00149|C00497|C00711	1.27E+01
hypoxanthine	C5H4N4O	C00262	1.18E+00
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
histidine	C6H9N3O2	C00135	8.70E-01
orotate	C5H4N2O4	C00295	8.10E+00
dihydroorotate	C5H6N2O4	C00337	6.90E+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
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
glucono-lactone	C6H10O6	C00198	6.90E+00
Hexose	C6H12O6		1.13E+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
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
tryptophan	C11H12N2O2	C00078|C00525|C00806	7.50E+00
pantothenate	C9H17NO5	C00864	1.07E+01
Ser-Asp (SD)	C7H12N2O6		4.08E+00
deoxyuridine	C9H12N2O5	C00526	3.54E+00
ribulose-5-phosphate	C5H11O8P		7.81E+00
ribose-phosphate	C5H11O8P	C00117	6.00E+00
Ribose-5-phosphate	C5H11O8P		6.94E+00
Pro-Asp (PD)	C9H14N2O5		4.68E+00
Val-Asp (VD)	C9H16N2O5		6.33E+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
Leu-Asp (LD)	C10H18N2O5		8.65E+00
D-glucosamine-1/6-phosphate	C6H14NO8P	C03783	1.90E+00
fructose-6-phosphate	C6H13O9P	C00085	7.98E+00
glucose-1-phosphate	C6H13O9P	C00103	7.98E+00
thiamine	C12H16N4OS	C00378	1.55E+00
2_3-Diphosphoglyceric acid	C3H8O10P2	C01159	1.47E+01
inosine	C10H12N4O5	C00294	3.50E+00
6-phospho-D-gluconate	C6H13O10P	C00345	1.34E+01
guanosine	C10H13N5O5	C00387	4.00E+00
xanthosine	C10H12N4O6	C01762	7.77E+00
D-sedoheptulose-1/7-phosphate	C7H15O10P	C00281|C05382|C06222	7.29E+00
L-arginino-succinate	C10H18N4O6	C03406	3.25E+00
4-phosphopantothenate	C9H18NO8P	C03492	1.39E+01
N-acetyl-glucosamine-1/6-phosphate	C8H16NO9P	C04256|C00357	7.30E+00
dCMP	C9H14N3O7P	C00239	9.80E+00
glutathione	C10H17N3O6S	C00051	8.02E+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
cyclic-AMP	C10H12N5O6P	C00575	1.30E+01
dAMP	C10H14N5O6P	C00360	1.20E+01
Asp-Leu-Ser (DLS)	C13H23N3O7		1.15E+01
Ser-Ile-Asp (SID)	C13H23N3O7		1.10E+01
nicotinamide mononucleotide	C11H15N2O8P		1.71E+00
fructose-1-6-bisphosphate	C6H14O12P2		1.36E+01
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
Atovaquone	C22H19ClO3	C06835	21.39
orotidine-5'-phosphate	C10H13N2O11P	C01103	1.36E+01
Sedoheptulose bisphosphate	C7H16O13P2		1.36E+01
Pro-Glu-Glu (PEE)	C15H23N3O8		1.05E+01
Asp-Leu-His (DLH)	C16H25N5O6		3.73E+00
S-adenosyl-L-homocysteine	C14H20N6O5S	C00021	6.86E+00
dCDP	C9H15N3O10P2	C00705	1.36E+01
5-phosphoribosyl-1-pyrophosphate	C5H13O14P3	C00119	1.51E+01
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
folate	C19H19N7O6	C00504	1.40E+01
GDP	C10H15N5O11P2	C00035	1.39E+01
CDP-ethanolamine	C11H20N4O11P2	C00570	6.38E+00
FMN	C17H21N4O9P	C00061	1.45E+01
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
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
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
acetyl-CoA	C23H38N7O17P3S	C00024	1.62E+01
succinyl-CoA/methylmalonyl-CoA	C25H40N7O19P3S	C00091|C00683|C02557	1.69E+01
Decanoyl-CoA	C31H54N7O17P3S	C05274	1.94E+01
METABOLITES_END
#END