#METABOLOMICS WORKBENCH taq5016_20210125_132221 DATATRACK_ID:2420 STUDY_ID:ST001714 ANALYSIS_ID:AN002789 PROJECT_ID:PR001098
VERSION             	1
CREATED_ON             	February 27, 2021, 7:18 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic Profiling of Atovaquone and Atovaquone-Like Resistant Lines
PR:PROJECT_SUMMARY               	Here we interrogated the in vitro metabolic effects of 4 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. We interrogate the metabolic effects of
PR:PROJECT_SUMMARY               	3 different parasite strains resistant to the drugs also tested. The metabolic
PR:PROJECT_SUMMARY               	effects were compared to their parent strain. The metabolic fingerprints
PR:PROJECT_SUMMARY               	provided show that certain biochemical pathways are affected by the change that
PR:PROJECT_SUMMARY               	arises due to resistance.
PR:INSTITUTE                     	Pennsylvania State University
PR:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
PR:LAST_NAME                     	Llinas
PR:FIRST_NAME                    	Manuel
PR:ADDRESS                       	W122 Millennium Science Complex, Pollock Road, University Park, PA 16802
PR:EMAIL                         	manuel@psu.edu
PR:PHONE                         	814-867-3527
#STUDY
ST:STUDY_TITLE                   	Metabolomic Profiling of Atovaquone and Atovaquone-like Resistance Lines
ST:STUDY_SUMMARY                 	Here we interrogated the in vitro metabolic effects of 4 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. We interrogate the metabolic effects of
ST:STUDY_SUMMARY                 	3 different parasite strains resistant to the drugs also tested. The metabolic
ST:STUDY_SUMMARY                 	effects were compared to their parent strain. The metabolic fingerprints
ST:STUDY_SUMMARY                 	provided show that certain biochemical pathways are affected by the change that
ST:STUDY_SUMMARY                 	arises due to resistance.
ST:INSTITUTE                     	Pennsylvania State University
ST:DEPARTMENT                    	Department of Biochemistry and Molecular Biology
ST:LAST_NAME                     	Llinas
ST:FIRST_NAME                    	Manuel
ST:ADDRESS                       	W122 Millennium Science Complex, Pollock Road, 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
#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           	-	RYL-552-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	RYL-552-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=RYL-552-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-1	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-2	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	CK-2-68-3	Concentration:10X IC50 | Treatment time:2.5 hours | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=CK-2-68-3.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
SUBJECT_SAMPLE_FACTORS           	-	Blank-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=Blank-3.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-1	106-1-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_1.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-2	106-1-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_2.mzXML
SUBJECT_SAMPLE_FACTORS           	106-1-3	106-1-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=106_3.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-1	6A-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-2	6A-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6A-3	6A-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6A-3.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-1	6AC-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-2	6AC-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6AC-3	6AC-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AC-3.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-1	6AR-1	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-1.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-2	6AR-2	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-2.mzXML
SUBJECT_SAMPLE_FACTORS           	6AR-3	6AR-3	Concentration:N/A | Treatment time:N/A | Parasite Stage:MACS purified Troph	RAW_FILE_NAME=6AR-3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Cells were pelleted and the media aspirated prior to extraction
CO:SAMPLE_TYPE                   	Parasite
#TREATMENT
TR:TREATMENT_SUMMARY             	Purified iRBCs were treated with 10XIC50 drug for 2.5 hours. No treatment for
TR:TREATMENT_SUMMARY             	the Resistance Strains purified.
#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:EXTRACT_CLEANUP               	Clarification via centrifugation followed by nitrogen drying
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_SPIKING                	Internal Standard 13C4, 15N1-Aspartate used for sample preparation normalizer
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	See Wenyun Lu et al Anal. Chem. 2010
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Exactive Orbitrap Plus
CH:COLUMN_NAME                   	Phenomenex Synergi Hydro RP (2.5 micron x 100 A, 100x2mm)
CH:INTERNAL_STANDARD             	13C4, 15N1-Aspartate
CH:PRECONDITIONING               	Water Blanks
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DATA_FORMAT                   	.mzXML
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	El-Maven analysis
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	ATQ1	ATQ2	ATQ3	CK-2-68-1	CK-2-68-2	CK-2-68-3	ND1	ND2	ND3	Pool1	Pool2	Pool3	Blank1	Blank2	Blank3
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)	196000000.00	189000000.00	117000000.00	199000000.00	190000000.00	199000000.00	190000000.00	193000000.00	116000000.00	153000000.00	199000000.00	101000000.00	170000000.00	213000000.00	221000000.00
chlorpropamide	288000000.00	300000000.00	252000000.00	291000000.00	265000000.00	280000000.00	276000000.00	280000000.00	284000000.00	264000000.00	264000000.00	315000000.00	244000000.00	280000000.00	329000000.00
Phenol Red	76800000.00	77300000.00	77000000.00	79300000.00	77000000.00	77200000.00	88300000.00	90200000.00	96800000.00	83900000.00	79100000.00	77000000.00	64927.61	7093.12	10311.41
pyruvate	75800000.00	83700000.00	134000000.00	119000000.00	147000000.00	159000000.00	195000000.00	230000000.00	227000000.00	160000000.00	161000000.00	167000000.00	1669515.00	4304162.00	4453658.00
alanine/sarcosine	6261800.00	7953135.00	6761957.00	7501794.00	4456671.00	10800000.00	6866746.00	10900000.00	7816388.00	5081422.00	8408368.00	10700000.00	35259.00	43203.21	30438.38
lactate	732000000.00	998000000.00	1170000000.00	1190000000.00	1030000000.00	1850000000.00	1570000000.00	2060000000.00	1570000000.00	1230000000.00	1520000000.00	1740000000.00	111000000.00	147000000.00	99100000.00
4-aminobutyrate	87100000.00	87200000.00	47700000.00	93800000.00	52900000.00	87800000.00	81500000.00	85200000.00	66100000.00	64300000.00	83800000.00	94400000.00	23310.05	20575.56	13450.73
serine	18800000.00	22900000.00	16600000.00	19800000.00	13800000.00	22500000.00	12600000.00	18500000.00	14300000.00	12000000.00	18600000.00	24500000.00	380243.00	612232.70	472658.70
glycerate	2623754.00	2304292.00	3437002.00	2668757.00	3620896.00	3716017.00	6323090.00	4023134.00	4570830.00	3585708.00	3537354.00	3660938.00	609390.40	285577.90	205520.30
proline	32400000.00	34500000.00	39900000.00	41700000.00	35900000.00	54400000.00	47400000.00	70800000.00	48900000.00	38100000.00	49800000.00	60700000.00	12153.22	20653.83	32540.32
fumarate	23400000.00	23900000.00	27000000.00	26400000.00	26100000.00	27400000.00	31400000.00	34300000.00	33900000.00	29400000.00	27400000.00	29600000.00	68110.53	67503.94	188542.70
maleic acid	188000000.00	190000000.00	202000000.00	199000000.00	196000000.00	207000000.00	213000000.00	226000000.00	233000000.00	190000000.00	198000000.00	210000000.00	5855820.00	5478716.00	2870036.00
valine	214000000.00	231000000.00	224000000.00	246000000.00	223000000.00	294000000.00	316000000.00	359000000.00	256000000.00	204000000.00	293000000.00	308000000.00	78876.98	57466.66	133889.40
succinate/Methylmalonic acid	204000000.00	230000000.00	220656901.00	252000000.00	220334192.00	248000000.00	368899846.00	402000000.00	369021222.00	265722760.00	281000000.00	365000000.00	20878926.80	22400000.00	29500000.00
threonine/homoserine	31900000.00	31600000.00	25100000.00	28000000.00	21500000.00	30800000.00	22300000.00	32700000.00	11800000.00	19000000.00	25900000.00	34100000.00	50757.48	78443.78	68735.72
nicotinate	5853886.00	5796094.00	7346438.00	7247968.00	7240278.00	9544668.00	10300000.00	10600000.00	9586542.00	7866984.00	8363211.00	9061101.00	6228.35	1379.06	5758.37
Pyroglutamic acid	272000000.00	329000000.00	437000000.00	388000000.00	404000000.00	474000000.00	683000000.00	715000000.00	650000000.00	527000000.00	556000000.00	585000000.00	24900000.00	19300000.00	22000000.00
DL-Pipecolic Acid	95400000.00	105000000.00	116000000.00	130000000.00	129000000.00	183000000.00	120000000.00	141000000.00	122000000.00	93500000.00	134000000.00	138000000.00	19448.03	14596.75	7156.00
N-Acetyl-L-alanine	23400000.00	19900000.00	29200000.00	26700000.00	32700000.00	35900000.00	31300000.00	35700000.00	42100000.00	31800000.00	31500000.00	29000000.00	25155.39	53005.96	92400.00
isoleucine	396000000.00	418000000.00	585000000.00	644000000.00	588000000.00	689000000.00	902000000.00	974000000.00	676000000.00	562000000.00	742000000.00	827000000.00	267438.10	8080.44	21177.81
leucine	563000000.00	636000000.00	864000000.00	889000000.00	921000000.00	1040000000.00	1390000000.00	1480000000.00	1040000000.00	900000000.00	1090000000.00	1200000000.00	297889.30	52671.75	94876.34
asparagine	42500000.00	50800000.00	36800000.00	44500000.00	28200000.00	47100000.00	31800000.00	43400000.00	27900000.00	25400000.00	37100000.00	52100000.00	113420.50	49092.06	26356.28
aspartate	1620000000.00	1500000000.00	1470000000.00	1440000000.00	1360000000.00	1380000000.00	2200000000.00	2270000000.00	1910000000.00	1510000000.00	1910000000.00	2050000000.00	1106151.66	692304.70	676501.14
malate	1260000000.00	1260000000.00	1350000000.00	1280000000.00	1320000000.00	1400000000.00	1490000000.00	1590000000.00	1590000000.00	1270000000.00	1330000000.00	1490000000.00	1244401.00	2934945.00	5269377.00
adenine	4314537.00	5689730.00	3413850.00	4741652.00	3916960.00	5105492.00	3503443.00	4558078.00	2153043.00	2141627.00	4120734.00	6198582.00	43117.59	31021.75	69253.72
hypoxanthine	82400000.00	99800000.00	154000000.00	156000000.00	153000000.00	175000000.00	229000000.00	260000000.00	162000000.00	148000000.00	195000000.00	216000000.00	2496.51	2551.21	2105.15
a-ketoglutarate	116000000.00	118000000.00	117000000.00	122000000.00	123000000.00	121000000.00	112000000.00	120000000.00	140000000.00	122000000.00	121000000.00	139000000.00	244568.00	259755.50	320281.10
glutamine	228000000.00	263000000.00	191000000.00	231000000.00	194000000.00	291000000.00	183000000.00	256000000.00	172000000.00	155000000.00	215000000.00	276000000.00	3005766.00	94003.97	103205.30
lysine	14800000.00	17900000.00	6465530.00	14200000.00	14800000.00	22700000.00	6253324.00	11200000.00	4160280.00	6088443.00	10200000.00	17500000.00	790107.00	900229.50	1074744.00
glutamate	9630000000.00	9560000000.00	8850000000.00	10200000000.00	9540000000.00	9750000000.00	9190000000.00	9620000000.00	7780000000.00	7490000000.00	9420000000.00	10100000000.00	547681.77	1167574.79	835116.96
2-Hydroxy-2-methylbutanedioic acid	15900000.00	16300000.00	17400000.00	15900000.00	16000000.00	15500000.00	18300000.00	17400000.00	19400000.00	18700000.00	17800000.00	19900000.00	2270159.00	3982050.00	5487124.00
methionine	49100000.00	59600000.00	89300000.00	89800000.00	87600000.00	111000000.00	135000000.00	148000000.00	99700000.00	82900000.00	113000000.00	125000000.00	97123.63	1674.32	4118.31
guanine	9249643.00	9665442.00	10100000.00	11500000.00	11300000.00	14200000.00	9892624.00	10800000.00	7308574.00	7045922.00	8557708.00	9989543.00	28928.22	8693.95	4490.03
histidine	14300000.00	15700000.00	11284406.00	13700000.00	9991493.00	15200000.00	12800000.00	18900000.00	11178723.00	10795286.00	15600000.00	17700000.00	318586.94	139178.91	149421.02
orotate	17800000.00	16000000.00	17500000.00	16300000.00	15400000.00	18200000.00	17600000.00	18700000.00	18800000.00	16000000.00	17100000.00	17400000.00	29931.80	120627.00	21960.50
dihydroorotate	577000000.00	627000000.00	624059932.10	711000000.00	666020488.10	859000000.00	15888050.53	17100000.00	14668428.67	227074422.20	258000000.00	292000000.00	319586.11	273232.15	172118.85
phenylalanine	271000000.00	277000000.00	403000000.00	385000000.00	428000000.00	477000000.00	649000000.00	684000000.00	582000000.00	388000000.00	488000000.00	532000000.00	229280.10	227895.50	33149.98
phosphoenolpyruvate	95100000.00	98200000.00	109000000.00	106000000.00	112000000.00	104000000.00	102000000.00	97900000.00	112000000.00	102000000.00	105000000.00	101000000.00	106633.90	389815.72	65638.63
pyridoxine	10300000.00	14100000.00	20900000.00	21400000.00	21100000.00	25900000.00	37700000.00	44500000.00	28200000.00	21400000.00	29900000.00	33900000.00	83.61	2564.77	4232.80
dihydroxy-acetone-phosphate	51300000.00	45200000.00	54100000.00	45200000.00	48900000.00	44700000.00	20300000.00	48100000.00	21300000.00	46600000.00	51300000.00	26000000.00	331784.20	547671.50	936814.80
sn-glycerol-3-phosphate	286000000.00	328000000.00	320000000.00	317000000.00	290000000.00	320000000.00	294000000.00	326000000.00	337000000.00	321000000.00	334000000.00	397000000.00	84403.13	149522.00	84347.41
aconitate	3868226.00	4587164.00	3593259.00	4991870.00	4077114.00	4924090.00	10400000.00	12600000.00	9904119.00	7224110.00	7976048.00	9618456.00	449615.20	543219.10	1295133.00
N-acetyl-L-ornithine	10200000.00	11000000.00	8338486.00	8217394.00	6917934.00	7687439.00	9398147.00	10100000.00	8449559.00	6836962.00	9992935.00	11100000.00	1407.26	6076.17	2483.96
arginine	8459466.21	10100000.00	6582183.33	9417403.57	5883108.78	8434229.23	6707852.73	8709536.58	4622277.72	4301856.35	6958714.15	9035428.31	9012852.89	722995.92	640732.38
N-carbamoyl-L-aspartate	5260000000.00	5170000000.00	5130000000.00	5640000000.00	4060000000.00	5410000000.00	373000000.00	418000000.00	414000000.00	2750000000.00	2870000000.00	3070000000.00	16214.18	67939.34	184311.40
glucono-lactone	13900000.00	16000000.00	12900000.00	16000000.00	12700000.00	13800000.00	12300000.00	14700000.00	12000000.00	10700000.00	13500000.00	16700000.00	64344.94	128440.60	201364.50
Hexose	41400000.00	55100000.00	88000000.00	88100000.00	64600000.00	78300000.00	110000000.00	163000000.00	76500000.00	79000000.00	106000000.00	137000000.00	383017.30	800243.50	796520.20
myo-inositol	13100000.00	12000000.00	13400000.00	13200000.00	14000000.00	15000000.00	18200000.00	18300000.00	20100000.00	10100000.00	16000000.00	17300000.00	1834656.00	2338888.00	3593443.00
tyrosine	246000000.00	263000000.00	302000000.00	333000000.00	313000000.00	354000000.00	426000000.00	447000000.00	324000000.00	277000000.00	357000000.00	415000000.00	425783.90	192403.40	108548.00
4-Pyridoxic acid	8525777.00	8611616.00	6853701.00	8681308.00	6992695.00	9285360.00	5773588.00	8074360.00	7178552.00	6742840.00	7015930.00	6701238.00	78062.55	331915.40	290119.70
3-phospho-serine	60800000.00	56507146.00	40000000.00	57000000.00	41700000.00	56300000.00	49000000.00	71100000.00	45300000.00	38000000.00	60200000.00	92900000.00	0.00	19488.13	26685.06
3-phosphoglycerate	160000000.00	174000000.00	167000000.00	175000000.00	151000000.00	175000000.00	137000000.00	155000000.00	132000000.00	131000000.00	162000000.00	191000000.00	2590.51	79509.53	275067.30
Acetyllysine	7510756.00	8165654.00	5917226.00	6274480.00	4194966.00	5699312.00	5311919.00	7493712.00	4288170.00	4335345.00	6102398.00	7433694.00	1891.46	1731.00	5176.67
N-acetyl-glutamate	22900000.00	23600000.00	17100000.00	23900000.00	18700000.00	23600000.00	21200000.00	23700000.00	17700000.00	16800000.00	21700000.00	24600000.00	20843.94	17717.23	46826.74
citrate/isocitrate	31600000.00	56400000.00	12700000.00	63400000.00	10900000.00	55900000.00	80200000.00	120000000.00	51400000.00	35500000.00	51100000.00	245000000.00	874483.20	1625759.00	525507.20
D-gluconate	132000000.00	118000000.00	124000000.00	153000000.00	168000000.00	162000000.00	205000000.00	205000000.00	238000000.00	160000000.00	170000000.00	175000000.00	15669.11	29245.29	19487.88
tryptophan	26100000.00	31900000.00	36000000.00	38200000.00	32400000.00	41100000.00	44900000.00	52400000.00	44700000.00	38600000.00	38300000.00	46600000.00	52200.57	10787.03	16422.56
pantothenate	2376539.00	2261761.00	3015224.00	3079833.00	2997978.00	2993474.00	4627530.00	5020175.00	3750974.00	3466100.00	3519903.00	3273227.00	60587.01	58290.13	62798.80
Ser-Asp (SD)	22200000.00	23100000.00	18800000.00	19500000.00	18200000.00	18300000.00	18900000.00	21000000.00	15800000.00	14700000.00	18900000.00	20500000.00	0.00	1607.36	1749.98
deoxyuridine	15100000.00	14700000.00	12200000.00	14800000.00	14500000.00	14600000.00	14100000.00	18100000.00	12600000.00	11015689.00	15100000.00	18100000.00	381308.70	3722.79	1350.33
ribulose-5-phosphate	11800000.00	11800000.00	6155640.00	13600000.00	11300000.00	13800000.00	11000000.00	14900000.00	14400000.00	6411942.00	12200000.00	13300000.00	51207.33	102420.80	87059.80
ribose-phosphate	37100000.00	37900000.00	41000000.00	39000000.00	41200000.00	40000000.00	42800000.00	47700000.00	46200000.00	33800000.00	40100000.00	43000000.00	77183.96	60949.05	157329.10
Ribose-5-phosphate	87500000.00	106000000.00	86200000.00	108000000.00	57300000.00	69100000.00	49200000.00	110000000.00	67500000.00	31700000.00	56800000.00	119000000.00	82295.40	220158.00	259250.50
Pro-Asp (PD)	1010000000.00	1030000000.00	882000000.00	926000000.00	883000000.00	895000000.00	849000000.00	902000000.00	707000000.00	624000000.00	796000000.00	866000000.00	0.00	24829.05	8136.16
Val-Asp (VD)	30500000.00	28400000.00	23600000.00	25500000.00	21400000.00	22700000.00	22000000.00	23500000.00	22600000.00	18000000.00	20900000.00	27600000.00	4408.50	2476.25	7468.97
cytidine	605000000.00	645000000.00	466000000.00	676000000.00	425000000.00	649000000.00	398000000.00	491000000.00	330000000.00	358000000.00	560000000.00	710000000.00	3882.75	48944.19	108436.20
biotin	135351.20	148827.90	344193.00	265057.10	352646.00	357820.30	799248.30	766686.20	592115.60	477035.20	505778.90	486761.00	85030.06	125973.30	78731.38
Pro-Glu (PE)	110000000.00	146000000.00	88000000.00	90600000.00	89000000.00	86300000.00	87600000.00	94700000.00	68300000.00	70100000.00	89300000.00	96500000.00	4465.72	6987.77	3847.75
Leu-Asp (LD)	17500000.00	17700000.00	16526894.00	16300000.00	15900000.00	16300000.00	15200000.00	16300000.00	13939093.68	12437015.48	16200000.00	16600000.00	19504.58	12805.67	14912.70
D-glucosamine-1/6-phosphate	383467.60	1140323.00	985043.90	1055664.00	926085.50	964998.50	779168.60	659394.30	1007915.00	891788.90	781489.10	914734.10	2152.96	2332.99	2154.93
fructose-6-phosphate	306000000.00	221000000.00	490000000.00	250000000.00	390000000.00	312000000.00	384000000.00	338000000.00	389000000.00	318000000.00	334000000.00	199000000.00	32348.62	34386.01	25721.76
thiamine	12000000.00	12700000.00	10200000.00	13500000.00	8869499.00	11600000.00	11100000.00	14400000.00	10300000.00	7438164.00	10500000.00	12200000.00	0.00	11471.92	34583.62
2_3-Diphosphoglyceric acid	3220000000.00	3300000000.00	3510000000.00	3480000000.00	3690000000.00	3380000000.00	3370000000.00	3120000000.00	3730000000.00	3360000000.00	3440000000.00	3160000000.00	12982.00	6836507.00	12500000.00
6-phospho-D-gluconate	75800000.00	87200000.00	103000000.00	93100000.00	98400000.00	83400000.00	92000000.00	87900000.00	94500000.00	84700000.00	94000000.00	95600000.00	150198.80	158082.00	231290.20
guanosine	4733768.00	3849258.00	4169969.00	4033872.00	4165158.00	4904831.00	3284097.00	3416844.00	3234726.00	2642556.00	3073674.00	3145333.00	2322.74	2275.12	2596.11
xanthosine	2945578.00	2600394.00	2535830.00	3307909.00	3005711.00	3028313.00	3481200.00	3789821.00	3105371.00	2665977.00	3090886.00	3622678.00	0.00	0.00	4594.34
D-sedoheptulose-1/7-phosphate	24800000.00	27100000.00	32600000.00	32200000.00	32700000.00	32500000.00	34400000.00	35100000.00	44500000.00	31300000.00	31400000.00	33200000.00	198651.70	341705.20	396180.50
L-arginino-succinate	5691954.00	5694387.00	5005054.00	4821467.00	4879182.00	5178110.00	3736759.00	4264098.00	3555070.00	3106273.00	4200427.00	4499962.00	0.00	0.00	0.00
4-phosphopantothenate	119000000.00	113000000.00	119000000.00	112000000.00	112000000.00	106000000.00	169000000.00	161000000.00	180000000.00	142000000.00	138000000.00	141000000.00	3788.54	8818.63	4551.64
N-acetyl-glucosamine-1/6-phosphate	5937640.00	7241884.00	5458638.00	6928128.00	4634246.00	6621621.00	3435855.00	4256474.00	3530997.00	3858472.00	4230366.00	4987158.00	4253.79	0.00	0.00
dCMP	2871829.34	2601626.43	2540816.51	2095875.00	2130803.08	2019813.91	2492207.05	2984472.38	3654210.02	1894456.58	2424564.24	2577516.93	2664.70	3553.24	0.00
glutathione	1110000000.00	1310000000.00	1290000000.00	1320000000.00	1180000000.00	1130000000.00	962000000.00	1140000000.00	1250000000.00	1180000000.00	1150000000.00	1230000000.00	185515.40	660991.10	714350.30
Octulose 8/1P	7773711.00	12153429.00	6951779.10	11228687.00	7064909.00	10688275.00	7233552.00	6844321.00	8543165.00	6291843.10	6896134.00	7882634.00	23797.16	25031.23	91209.38
dTMP	1424769.00	953629.70	609483.40	480982.20	610006.50	600810.20	607572.20	603966.30	989092.60	762029.50	763707.50	855807.40	2803.50	2844.10	3582.80
CMP	11474583.00	11100000.00	6258744.00	7102204.00	5327704.00	6326033.50	7230114.00	8109916.00	7090105.00	5704633.00	6568684.00	7935016.00	4280.08	3567.08	0.00
UMP	48700000.00	43100000.00	32400000.00	24300000.00	22500000.00	19800000.00	56600000.00	60000000.00	69300000.00	42000000.00	43000000.00	43400000.00	17652.38	4712.69	6570.13
dAMP	2394771.00	2212908.00	411519.90	1180836.00	701340.90	1333342.00	468488.50	517605.40	566406.30	564135.20	828006.20	960951.60	0.00	0.00	0.00
Asp-Leu-Ser (DLS)	772550.10	770673.40	799234.90	747007.60	712263.20	820544.40	804429.20	854834.20	891546.90	858816.80	802567.40	781389.80	3120.31	3989.18	9354.87
Ser-Asp-Leu (SDL)	12300000.00	14800000.00	9143575.00	12700000.00	6508763.00	10700000.00	14100000.00	14100000.00	15000000.00	11200000.00	12700000.00	16200000.00	3757.40	3075.78	3176.71
Ser-Ile-Asp (SID)	4255818.00	4856572.00	3757597.00	3875506.00	3368506.00	3280972.00	3600761.00	3919602.00	3797988.00	3546809.00	3598486.00	4534642.00	7850.90	5597.63	53214.52
nicotinamide mononucleotide	3070724.00	4140652.00	3786264.00	4096389.00	4193324.00	3327748.00	3611117.00	4485776.00	2130716.00	940085.80	4449772.00	5902948.00	319509.50	389715.10	392631.30
fructose-1-6-bisphosphate	123000000.00	132000000.00	158000000.00	136000000.00	142000000.00	138000000.00	145000000.00	132000000.00	163000000.00	150000000.00	140000000.00	152000000.00	0.00	70427.59	184310.20
dGMP/AMP	149000000.00	110000000.00	71000000.00	63300000.00	75500000.00	77200000.00	33400000.00	36100000.00	49700000.00	54500000.00	56700000.00	47300000.00	21459.87	8705.91	225233.10
IMP	86800000.00	86300000.00	80100000.00	86000000.00	79800000.00	85000000.00	69200000.00	76900000.00	75971695.10	68447916.90	74000000.00	81000000.00	0.00	11811.61	7318.96
GMP	71600000.00	60100000.00	41300000.00	41500000.00	38400000.00	32000000.00	16700000.00	17700000.00	18900000.00	22400000.00	25000000.00	26500000.00	3053.20	29702.08	12551.00
xanthosine-5-phosphate	407940.50	439427.20	445273.34	633014.37	691048.60	746467.20	3121255.37	3057617.00	3681667.70	2196790.20	1817592.00	1742863.12	0.00	0.00	0.00
orotidine-5'-phosphate	929722.90	1085457.00	1082761.00	1004724.00	990760.10	930971.80	1239884.00	1295999.00	1361680.00	1042263.00	1026655.00	1095793.00	0.00	0.00	0.00
Sedoheptulose bisphosphate	18400000.00	19200000.00	19300000.00	19400000.00	18700000.00	20100000.00	18200000.00	17700000.00	20400000.00	19100000.00	19000000.00	21100000.00	0.00	3826.93	3731.96
Pro-Glu-Glu (PEE)	16780470.31	14800000.00	14831321.53	13100000.00	12967740.53	12515860.10	13912339.70	14405394.10	15543304.47	14280686.30	14217649.30	14400000.00	146155.03	68993.43	99282.20
riboflavin	163232.40	190425.90	206410.40	219052.60	204139.50	225920.10	237063.90	229873.10	239957.90	204008.20	209302.60	215637.10	0.00	0.00	0.00
Asp-Leu-His (DLH)	55900000.00	60400000.00	49700000.00	52200000.00	48500000.00	50700000.00	46600000.00	54700000.00	41700000.00	41000000.00	54200000.00	63000000.00	0.00	0.00	0.00
S-adenosyl-L-homocysteine	19000000.00	39900000.00	10800000.00	39200000.00	5897378.00	34000000.00	6745153.00	22200000.00	4665000.00	4942570.00	15100000.00	47900000.00	0.00	0.00	0.00
dCDP	3996528.00	3716695.00	2343090.00	2613779.00	2267389.00	2475534.00	2148015.00	2433462.00	2805276.00	1953780.00	2517825.00	2799413.00	0.00	0.00	0.00
5-phosphoribosyl-1-pyrophosphate	16000000.00	12600000.00	21400000.00	16000000.00	27700000.00	15800000.00	30400000.00	22000000.00	45200000.00	31400000.00	22800000.00	16600000.00	0.00	87391.29	101535.50
Octulose Bisphosphate	12500000.00	13200000.00	13000000.00	12500000.00	12000000.00	12100000.00	13000000.00	12800000.00	14100000.00	12100000.00	12700000.00	14100000.00	0.00	0.00	0.00
dTDP	4452568.00	4046345.00	2709556.00	2629150.00	2605727.00	2482365.00	5256156.00	5707883.00	7667322.00	4793386.00	4922370.00	5316554.00	0.00	0.00	3713.47
CDP	13400000.00	14000000.00	8608813.00	10300000.00	8938324.00	9617462.00	10200000.00	10700000.00	13200000.00	8906971.00	10600000.00	13500000.00	0.00	0.00	4548.75
UDP	26600000.00	26200000.00	16800000.00	16900000.00	15100000.00	15100000.00	39800000.00	41500000.00	54800000.00	32600000.00	34500000.00	38800000.00	6666.84	38596.55	20692.43
dGDP/ADP	476000000.00	457000000.00	326000000.00	354000000.00	355000000.00	343000000.00	209000000.00	219000000.00	265000000.00	270000000.00	276000000.00	298000000.00	4750.39	354035.80	794004.40
IDP	614908.70	654761.30	697226.10	664218.30	635403.90	614160.60	733371.00	740778.10	815619.20	633407.10	713555.40	797462.40	41650.91	37482.60	3963.33
folate	6249538.00	5941935.00	7966726.00	6521268.00	7297422.00	6053348.00	8133650.00	6883777.00	10000000.00	8688572.00	7638664.00	6425418.00	0.00	0.00	3967.65
GDP	42700000.00	41500000.00	25900000.00	31200000.00	28800000.00	29100000.00	14500000.00	14800000.00	17200000.00	16400000.00	20400000.00	23500000.00	4528.19	11544.14	16043.33
CDP-ethanolamine	183000000.00	167000000.00	177775961.80	186000000.00	164000000.00	163000000.00	226000000.00	217000000.00	224182787.00	211000000.00	205000000.00	229000000.00	0.00	0.00	1766.64
dCTP	9886010.00	11700000.00	10200000.00	11200000.00	9261712.00	10800000.00	16800000.00	21300000.00	16600000.00	8496827.00	14400000.00	19400000.00	0.00	0.00	0.00
Pro-Val-Asn-Phe (PVNF)	5309030.00	9856331.00	3158311.00	8489142.00	2467637.00	6450347.00	9590072.00	11100000.00	9880606.00	4733150.00	6891112.00	11200000.00	0.00	2248.83	0.00
CTP	40600000.00	50200000.00	45600000.00	51700000.00	40400000.00	47800000.00	90500000.00	103000000.00	82300000.00	54300000.00	78100000.00	102000000.00	0.00	31088.38	126465.80
UTP	163000000.00	173000000.00	191000000.00	182000000.00	168000000.00	162000000.00	714000000.00	691000000.00	686000000.00	456000000.00	512000000.00	537000000.00	0.00	2061670.00	1340226.00
His-Val-Asp-Asp (HVDD)	9089935.59	8871354.72	8327877.82	7933692.93	7522253.75	8110859.53	6711661.72	8171008.66	7810874.54	7571058.79	8532043.92	8254773.98	64551.58	192308.94	83301.46
CDP-choline	4216208.12	3496799.56	3772905.74	3287457.07	5050523.00	3132666.48	5314979.20	5148398.10	6623702.00	3357684.14	3359570.70	1657346.00	0.00	0.00	1614.54
dATP	50200000.00	61400000.00	43700000.00	58600000.00	45600000.00	59700000.00	34700000.00	35300000.00	27600000.00	28800000.00	40700000.00	49800000.00	0.00	516999.70	442395.80
Pro-Glu-Glu-Lys (PEEK)	3890966.00	4400431.72	3236914.22	3708009.00	2637233.02	3308403.00	2859010.27	3632394.00	2198341.00	2185891.43	3453934.79	4678288.00	0.00	0.00	0.00
dGTP/ATP	2180000000.00	2220000000.00	2160000000.00	2260000000.00	2130000000.00	2260000000.00	1960000000.00	1930000000.00	1840000000.00	1800000000.00	1890000000.00	2090000000.00	1114.04	39900000.00	26800000.00
GTP	94200000.00	97100000.00	82600000.00	97300000.00	94200000.00	101000000.00	94300000.00	93900000.00	52900000.00	20000000.00	54800000.00	118000000.00	0.00	5370010.00	3692641.00
UDP-D-glucose	174000000.00	172000000.00	172000000.00	176000000.00	169000000.00	165000000.00	157000000.00	156000000.00	185000000.00	179000000.00	169000000.00	182000000.00	0.00	3346.91	0.00
UDP-D-glucuronate	10700000.00	10600000.00	11500000.00	9976331.00	11100000.00	9652592.00	9554261.00	10400000.00	10800000.00	10800000.00	11100000.00	10500000.00	0.00	0.00	0.00
ADP-D-glucose	5483581.00	5561634.00	5501346.00	5721350.00	5455141.00	5081408.00	4794594.00	4780880.00	5455071.00	5174053.00	4940260.00	5115441.00	0.00	0.00	0.00
UDP-N-acetyl-glucosamine	81500000.00	79300000.00	79100000.00	77700000.00	75500000.00	73800000.00	100000000.00	97900000.00	117000000.00	96100000.00	91300000.00	97100000.00	0.00	2759.39	0.00
glutathione disulfide	546000000.00	487000000.00	474000000.00	472000000.00	455000000.00	499000000.00	600000000.00	564000000.00	597000000.00	526000000.00	517000000.00	569000000.00	0.00	86579.78	98110.96
NAD+	321000000.00	317000000.00	307000000.00	337000000.00	286000000.00	309000000.00	299000000.00	322000000.00	341000000.00	290000000.00	307000000.00	353000000.00	0.00	13275.76	15368.16
NADH	1254697.00	1985028.00	2982129.00	4325409.00	2169790.00	3004409.00	2434821.00	2171357.00	3626156.00	4106809.00	3261968.00	2632548.00	0.00	0.00	0.00
NADP+	127000000.00	123000000.00	119000000.00	118000000.00	120000000.00	114000000.00	109000000.00	108000000.00	121000000.00	118000000.00	113000000.00	122000000.00	0.00	33968.29	59292.61
NADPH	5583350.00	8341890.00	11000000.00	13900000.00	8555664.00	10000000.00	7956078.00	8665600.00	10400000.00	13000000.00	10800000.00	9247786.00	0.00	0.00	0.00
coenzyme A	1223001.00	1709836.00	1797434.00	1668815.00	1565789.00	1462766.00	1652958.00	1743705.00	1711415.00	1139208.00	1550141.00	1833236.00	889.28	188207.40	260669.70
FAD	2566901.00	2199738.00	2704873.00	2244126.00	2490065.00	2321935.00	1878447.00	1804713.00	2619292.00	2664019.00	2193987.00	2011590.00	0.00	0.00	0.00
acetyl-CoA	2728332.00	2419508.00	2775059.00	3843552.00	3530050.00	2663206.00	4524280.00	4011570.00	4301165.00	2673854.00	3843611.00	3798082.00	0.00	1727.87	0.00
Decanoyl-CoA	2201177.70	2508480.10	1592243.90	2261659.20	3304836.00	3775749.00	1184485.30	2632186.80	2424587.60	2242986.00	2833347.40	2749251.20	0.00	378127.10	576310.90
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	compoundId	quantitated m/z	retention times
aspartate (standard)	C00049	401.1009	12.379371
chlorpropamide	C06907	275.0265	17.16458
Phenol Red	Phenol Red	353.0492	16.99812
pyruvate	C00022	87.00856	9.195659
alanine/sarcosine	C00213	88.04015	1.267239
lactate	C00186|C00256|C01432	89.02419	7.785981
4-aminobutyrate	C00334	102.056	3.510884
serine	C00065	104.0353	1.239175
glycerate	C00258	105.0193	6.223215
proline	C00148	114.056	1.43043
fumarate	C00122	115.0037	13.25961
maleic acid	C01384	115.0037	12.21267
valine	C00183	116.0717	1.585353
succinate/Methylmalonic acid	C02170	234.0388	21.93108
threonine/homoserine	C00263	118.0509	1.251279
nicotinate	C00253	122.0249	11.18473
Pyroglutamic acid	C01879	128.0353	7.898763
DL-Pipecolic Acid	C00408	128.0717	1.672149
N-Acetyl-L-alanine	C01073	130.0509	8.889288
isoleucine	isoleucine	130.0872	2.389874
leucine	C00123	130.0872	2.623821
asparagine	C00152	131.0461	1.241614
aspartate	C00049	132.0301	4.354698
malate	C00149|C00497|C00711	133.0142	12.27343
adenine	C00147	134.0472	2.972728
hypoxanthine	C00262	135.0311	2.853816
a-ketoglutarate	C00026	145.0142	12.81375
glutamine	C00064	145.0617	1.246333
lysine	C00047	145.0979	1.098814
glutamate	C00025	584.1828	11.68964
2-Hydroxy-2-methylbutanedioic acid	2-Hydroxy-2-methylbutanedioic acid	147.0298	12.31375
methionine	C00073	148.0437	1.924868
guanine	C00242	150.0418	2.56082
histidine	C00135	308.1241	2.624608
orotate	C00295	155.01	8.938414
dihydroorotate	C00337	314.052	15.56155
phenylalanine	C00079	164.0716	5.909615
phosphoenolpyruvate	C00074	333.95	28.69427
pyridoxine	C00314	168.0664	1.829171
dihydroxy-acetone-phosphate	C00111	168.9904	8.95609
sn-glycerol-3-phosphate	C00093	171.0063	7.691052
aconitate	C00417|C02341	173.0092	13.59378
N-acetyl-L-ornithine	C00437	173.093	1.787647
arginine	C00062	519.3117	4.013504
N-carbamoyl-L-aspartate	C00438	175.0359	11.99097
glucono-lactone	C00198	177.0403	7.615642
Hexose	Hexose	179.0561	1.301802
myo-inositol	C00137	179.056	5.987668
tyrosine	C00082	180.0665	2.657951
4-Pyridoxic acid	C00847	182.0459	12.23348
3-phospho-serine	C01005	368.003	16.690888
3-phosphoglycerate	C00197	184.9856	13.42375
Acetyllysine	C02727|C12989	187.1087	1.540905
N-acetyl-glutamate	C00624	188.0565	12.7019
citrate/isocitrate	C00158|C00311	191.0198	13.36645
D-gluconate	C00257	195.0508	6.075817
tryptophan	C00078|C00525|C00806	203.0826	8.058676
pantothenate	C00864	218.1035	11.27606
Ser-Asp (SD)	SD	219.062	3.061758
deoxyuridine	C00526	454.1299	2.677246
ribulose-5-phosphate	ribulose-5-phosphate	229.011	8.490896
ribose-phosphate	C00117	229.0112	7.55324
Ribose-5-phosphate	Ribose-5-phosphate	229.0112	7.917933
Pro-Asp (PD)	PD	229.0827	3.563346
Val-Asp (VD)	VD	231.0986	6.637781
cytidine	C00475	242.0793	1.417581
biotin	C00120	243.0815	12.72186
Pro-Glu (PE)	PE	486.1967	6.944597
Leu-Asp (LD)	LD	735.3429	30.820395
D-glucosamine-1/6-phosphate	C03783	258.0385	2.124528
fructose-6-phosphate	C00085	259.0217	7.366632
thiamine	C00378	263.097	1.142605
2_3-Diphosphoglyceric acid	C01159	264.9518	14.99701
6-phospho-D-gluconate	C00345	275.0181	13.38555
guanosine	C00387	282.0843	6.561493
xanthosine	C01762	283.07	8.258499
D-sedoheptulose-1/7-phosphate	C00281|C05382|C06222	289.0324	7.529804
L-arginino-succinate	C03406	289.1153	3.765397
4-phosphopantothenate	C03492	298.0699	13.62004
N-acetyl-glucosamine-1/6-phosphate	C04256|C00357	300.0492	7.949486
dCMP	C00239	918.1498	28.569708
glutathione	C00051	306.0765	8.367254
Octulose 8/1P	Octulose 8/1P	957.1286	22.67349
dTMP	C00364	321.0495	11.06301
CMP	C00055	644.0891	16.75754
UMP	C00105	323.0288	10.25665
dAMP	C00360	330.0611	11.79199
Asp-Leu-Ser (DLS)	DLS	332.147	12.60738
Ser-Asp-Leu (SDL)	SDL	332.1472	11.93377
Ser-Ile-Asp (SID)	SID	332.1473	10.90874
nicotinamide mononucleotide	nicotinamide mononucleotide	333.0544	1.107189
fructose-1-6-bisphosphate	fructose-1-6-bisphosphate	338.9889	13.43736
dGMP/AMP	C00362	346.0563	11.1157
IMP	C00130	694.0762	20.92388
GMP	C06193	362.0511	10.52573
xanthosine-5-phosphate	C00655	726.0699	23.95893
orotidine-5'-phosphate	C01103	367.0188	13.51604
Sedoheptulose bisphosphate	Sedoheptulose bisphosphate	368.9995	13.43816
Pro-Glu-Glu (PEE)	PEE	1116.4283	33.46739
riboflavin	C00255	375.1314	12.60818
Asp-Leu-His (DLH)	DLH	382.1733	3.723112
S-adenosyl-L-homocysteine	C00021	383.1143	6.845543
dCDP	C00705	386.0164	13.29893
5-phosphoribosyl-1-pyrophosphate	C00119	388.9449	15.07607
Octulose Bisphosphate	Octulose Bisphosphate	399.0101	13.40403
dTDP	C00363	401.0159	13.96057
CDP	C00112	402.0111	13.22409
UDP	C00015	402.9953	13.62192
dGDP/ADP	C00008	426.0225	13.90976
IDP	C00104	427.0066	13.38454
folate	C00504	440.1327	13.59453
GDP	C00035	442.018	13.67967
CDP-ethanolamine	C00570	890.1061	12.458346
dCTP	C00458	465.9822	14.92093
Pro-Val-Asn-Phe (PVNF)	PVNF	474.2362	11.91614
CTP	C00063	481.9774	14.89936
UTP	C00075	482.9617	15.13906
His-Val-Asp-Asp (HVDD)	HVDD	1936.7468	43.39243
CDP-choline	C00307	974.1998	11.305437
dATP	C00131	489.9941	15.4137
Pro-Glu-Glu-Lys (PEEK)	PEEK	1000.4724	4.494275
dGTP/ATP	C00002	505.9883	15.27464
GTP	C00044	521.9831	15.17196
UDP-D-glucose	C00029	565.0479	13.41223
UDP-D-glucuronate	C00167	579.0272	14.92499
ADP-D-glucose	C00498	588.0753	13.57948
UDP-N-acetyl-glucosamine	C00043	606.0742	13.45635
glutathione disulfide	C00127	611.1452	12.85328
NAD+	C00003	662.1024	9.366637
NADH	C00004	664.118	14.01474
NADP+	C00006	742.069	13.51172
NADPH	C00005	744.0839	15.11006
coenzyme A	C00010	766.1091	15.79668
FAD	C00016	784.1503	15.11485
acetyl-CoA	C00024	808.1197	16.07166
Decanoyl-CoA	C05274	1840.4692	39.63424
METABOLITES_END
#END