#METABOLOMICS WORKBENCH taq5016_20211206_105629 DATATRACK_ID:2968 STUDY_ID:ST002078 ANALYSIS_ID:AN003388 PROJECT_ID:PR001318
VERSION             	1
CREATED_ON             	January 25, 2022, 10:36 am
#PROJECT
PR:PROJECT_TITLE                 	Multiple modes of interfering with the activity of Plasmodium falciparum
PR:PROJECT_TITLE                 	cytoplasmic isoleucyl-tRNA synthetase illustrate the enzyme is a promising
PR:PROJECT_TITLE                 	antimalarial target.
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. We interrogate the metabolic effects on
PR:PROJECT_SUMMARY               	the 3D7 parasite strain. The metabolic effects were compared to their parent
PR:PROJECT_SUMMARY               	strain. The metabolic fingerprints provided show that certain biochemical
PR:PROJECT_SUMMARY               	pathways are affected by the drug inhibitory effect.
PR:INSTITUTE                     	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                   	Multiple modes of interfering with the activity of Plasmodium falciparum
ST:STUDY_TITLE                   	cytoplasmic isoleucyl-tRNA synthetase illustrate the enzyme is a promising
ST:STUDY_TITLE                   	antimalarial target.
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. We interrogate the metabolic effects on
ST:STUDY_SUMMARY                 	the 3D7 parasite strain. The metabolic effects were compared to their parent
ST:STUDY_SUMMARY                 	strain. The metabolic fingerprints provided show that certain biochemical
ST:STUDY_SUMMARY                 	pathways are affected by the drug inhibitory effect.
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           	-	MMV1091186_1	Drug:MMV1091186	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1091186_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1091186_2	Drug:MMV1091186	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1091186_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1091186_3	Drug:MMV1091186	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1091186_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1081413_1	Drug:MMV1081413	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1081413_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1081413_2	Drug:MMV1081413	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1081413_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1081413_3	Drug:MMV1081413	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1081413_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Halofuginone1	Drug:Halofuginone	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Halofuginone1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Halofuginone2	Drug:Halofuginone	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Halofuginone2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Halofuginone3	Drug:Halofuginone	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Halofuginone3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1578884_1	Drug:MMV1578884	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1578884_1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1578884_2	Drug:MMV1578884	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1578884_2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	MMV1578884_3	Drug:MMV1578884	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=MMV1578884_3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	OSM-S-106-1	Drug:OSM-S-106	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=OSM-S-106-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	OSM-S-106-2	Drug:OSM-S-106	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=OSM-S-106-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	OSM-S-106-3	Drug:OSM-S-106	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=OSM-S-106-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TCMDC-124553-1	Drug:TCMDC-124553	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=TCMDC-124553-1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TCMDC-124553-2	Drug:TCMDC-124553	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=TCMDC-124553-2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	TCMDC-124553-3	Drug:TCMDC-124553	Concentration=10X IC50; Treatment time=2.5 hours; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=TCMDC-124553-3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND1	Drug:ND	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=ND1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND2	Drug:ND	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=ND2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	ND3	Drug:ND	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=ND3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool1	Drug:Pool	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Pool1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool2	Drug:Pool	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Pool2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Pool3	Drug:Pool	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Pool3.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank1	Drug:Blank	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Blank1.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank2	Drug:Blank	Concentration=N/A; Treatment time=N/A; Parasite Stage=MACS purified Troph; RAW_FILE_NAME=Blank2.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Blank3	Drug:Blank	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 prior to 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)
CH:INTERNAL_STANDARD             	13C4, 15N1-Aspartate
CH:PRECONDITIONING               	Water Blanks
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Plus Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	El-Maven was used to process converted .mzXML
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	MMV1578884_1	MMV1578884_2	MMV1578884_3	Blank1	Blank2	Blank3	ND1	ND2	ND3	Pool1	Pool2	Pool3
Factors	Drug:MMV1578884	Drug:MMV1578884	Drug:MMV1578884	Drug:Blank	Drug:Blank	Drug:Blank	Drug:ND	Drug:ND	Drug:ND	Drug:Pool	Drug:Pool	Drug:Pool
aspartate (standard)	18951548	19156282	16251497	15343940	21431552	18647410	18264948	18186690	20782910	20245164	15299479	14278584
chlorpropamide	46672488	48294536	39169504	34371488	49382220	42666448	49161648	47322112	48371740	49400560	37079960	36361788
Phenol Red	17761704	19871240	16102775	0	0	0	18222690	19299760	19753504	19139432	14267162	13461276
alanine/sarcosine	560702.5	1211401.62	928449.56	285706.16	350313.78	178500.16	1248465.88	957589.75	1029736.88	1310506.38	943355.62	885891.31
lactate	449211424	454994112	470644128	66327344	109991816	67998360	444361184	459844448	492806912	476563584	413488416	413473856
4-aminobutyrate	6539265	6828712.5	6084186	215858.36	372229.31	223121.25	6587567.5	5977123.5	7370849.5	7360922	6184196.5	5416904.5
serine	3003310.5	3138799.75	2562527.25	181838.64	900343.12	206726.23	3115756.25	2899238.25	3316202.75	3330326.25	2441003	2724832.25
proline	12197682	10037200	12810457	3929179.5	7831000.5	2871793.75	16226215	10935339	11319528	15794415	10057765	12661608
fumarate	2072906.25	2207044.75	1965588.12	86353.28	247435.28	330157	2339864.5	2108808.5	2431507.25	2804274.25	2443599.5	2286378
maleic acid	16680643	18223868	16352547	945245.69	1476615.88	2042195	17220504	16826268	19566568	18030332	15314702	14346028
valine	19600068	20883136	17293918	701109	853649.88	230596.16	22307794	22918216	24347440	22515116	19031690	5728308
succinate/Methylmalonic acid	88530112	95014024	89560656	29393482	28920782	31424050	140255920	154263536	155645712	151449936	128696448	122272320
threonine/homoserine	3055787.75	3250631.25	2928442.75	225639.05	426143.78	137047.92	3487723.75	3592417	3598866.5	3716330.25	3027983	2847643.75
nicotinate	1969715.62	2018396.75	2017632.25	80890.97	173043.48	125765.09	1695602.88	1806138.12	1887095.88	2079870.38	1851379.38	1936976.38
Pyroglutamic acid	64064012	58011736	56941220	15620276	26644940	15605542	45735068	54694820	82062056	65337432	54913412	50014436
DL-Pipecolic Acid	5477232.5	5912551.5	5646911.5	404509.53	631426.56	328717.81	4320820.5	5230025.5	5348339.5	5408565.5	5082685	2877309.5
hydroxyproline/Aminolevulinate	2376512.5	2980121	2405631.5	228871.83	221106.14	238573	2685493.25	2635683.25	2670099	2923153	2264605.5	2151640.75
N-Acetyl-L-alanine	2767319.25	3700550.25	3040651.25	510400.56	330855.72	429589.19	3193226	3972435.75	3745177.25	3751299.75	3162473.5	2955283.25
isoleucine	28570604	29875040	25489138	451350.44	1418496.5	906233.94	29704494	31844198	34465628	34221084	25180948	21597858
leucine	39628696	44222692	36476320	1715632.88	1144487.88	713507	44772484	45473236	50365476	48925636	37278648	34238824
asparagine	6245106.5	6601348.5	5279695	11831.97	60129.86	6973.97	6220716	6297711.5	6621754	7277716	5147382.5	5042318.5
ornithine	368526.09	401542.75	252353.88	64537.73	232616.41	61370.71	345099.94	335618.62	431568.22	344970.53	354288	342232.5
aspartate	82377872	80373888	69527632	70466.84	670337.81	155549.45	104168264	107849568	130007184	119075000	87749960	79888960
malate	342663616	368201664	323040224	6954936	7628446	8510720	356032096	366956736	405309632	376494176	315199264	290617440
hypoxanthine	20532650	21002694	17324322	266465.25	598877.5	301050.53	19613204	20422968	23048198	22843774	17326840	15564383
p-aminobenzoate	194358.27	290288.31	271555.22	85355.91	107912.65	59663.74	226617.97	296282.81	282816.28	219070.23	219570.12	238970.31
acetylphosphate	54388.3	49181.38	41337.99	0	0	0	80353.15	75930.7	66875.45	65452.73	36795.93	31558.15
a-ketoglutarate	74522056	80978408	68339376	436957.56	473032.97	515454.66	77155824	78858464	89437704	80720336	67894768	61930800
Phenylpropiolic acid	124202.23	140627.5	176840.95	9224.57	7408.58	5934.68	100836.63	186876.75	131918.84	131853.38	73512.2	168418.38
glutamine	29493566	31931888	27164978	39403.46	75463.55	66748.07	32334000	32750042	35250328	33207676	24896750	24414374
lysine	2572003	3115178.5	1723286.25	181392.34	218346.25	166819.72	2207214.25	2171214.5	1770344	2329816.5	1819171.38	1483436.12
glutamate	538996800	574112384	489065216	94443.05	404180.47	144771.75	523041440	522363136	610527424	586239424	452713440	409918464
methionine	9158700	9130321	8529754	10317.88	8746.62	1461.3	9458467	10481961	11152729	10779827	8315729.5	7199772.5
ribose	1977881.04	1963983.22	1860329.07	88535.73	85318.87	85053.28	2003522.41	2353326.38	2333784.69	2299891.56	1722791.44	1661272.91
guanine	1002377.19	1024721.35	838930.93	59230.66	29065.19	17963.79	963050.59	1013533.59	1132429.66	1313359.15	1007122.97	852310.62
histidine	2031579.62	2059793.88	1751362.5	63135.64	204364.02	55053.44	2475728.5	2549294.75	2562273.25	2625063	1996144.12	1891426.75
orotate	13547694	14088804	11115509	4814.69	4456.69	3569.44	2712438.25	3218262.25	3164222.25	3776434.5	3903510.5	3378568.75
dihydroorotate	18296890	20113832	16821718	218600.55	242667.56	292056.16	3524612.75	3212179.75	3927402.75	12930549	11185717	9863814
phenylalanine	32823420	33395850	29370416	207560.73	423204.72	181347.66	34813536	35823188	40095880	38147780	27509698	24924686
phosphoenolpyruvate	20392930	20962022	18010556	0	157251.02	151605.8	24329678	24650900	27682210	23600130	18249836	17344514
pyridoxine	1932629.25	1973292.62	1701381.38	211050.16	345321.19	162445.67	1952393.38	2203868.75	2093945	2109104	1541957	1124527.88
dihydroxy-acetone-phosphate	3839878	5766047.5	3476787.5	3117.3	4189.79	3216.29	5971591	5726341	6159925	4969264	3780746	3481466.75
sn-glycerol-3-phosphate	54410884	57258272	49315764	6967689.5	9961156	10400481	61251680	63297480	69564104	62087872	51510948	40764448
aconitate	2038414	1972422.62	1942971	1129987.62	1260323.88	1115487.88	2601740.75	2978007.75	3196850	5885754	4508645.5	4317703.5
N-acetyl-L-ornithine	208047.48	192530.52	88261.88	8558.67	6270.89	8821.75	336636.66	323440.44	349003.62	256398.27	237897.03	135701.8
arginine	5167271.5	5637914.5	4939174	914406.19	630231.31	489214.31	4217679.5	4653365	4673192.5	5201843	4562487.5	4253010
acetyl-aspartate	984761.5	1114837.75	1045080.12	226445.45	265971.56	253353.47	1097986.12	1033431.25	1170443.62	1072809.75	997270.44	964053.5
N-carbamoyl-L-aspartate	520392992	578978816	502500576	146690.5	1353.96	131219.34	135886112	133531632	155539632	354976864	271540704	261301008
Pyrophosphate	1905782.12	1656691.5	1785040.88	189452.88	233586.48	260336.81	4245326.5	4387911.5	3299764.5	2488811.75	2454172	2600467
glucono-lactone	2205705	2499442	1831089.75	228311.11	226470.66	149203.56	2808759.75	2899291.25	3217849.5	2579170	2173434	2056016
Hexose	56646848	57574232	52128584	343592.56	539284.12	403321.56	53157640	60735456	60707296	58883084	52327048	48874444
myo-inositol	3900310.75	3680338.5	4112746	830429.94	266388.75	426387.5	4438743.5	3783014.75	3555502.75	3796084.5	3214564	3918051.25
tyrosine	18380032	19831848	15420291	30656.67	236595.03	95404.31	19345732	19736644	22427264	21764148	15127421	13750034
4-Pyridoxic acid	1592494	1834022.12	1782918.75	334027.41	112543.01	279168.28	2398312.25	2353925.5	2448827.25	1903876.5	1625051.75	1729916.88
3-phospho-serine	6001506	6010710	5318408	857.67	1530.43	0	7366356.5	8031462	6439591.5	7384016.5	3849948	5249802
3-phosphoglycerate	78710552	82750600	71293808	0	0	2158.27	91255816	92111040	103758904	92356168	70781216	65807548
N-acetyl-glutamine	171143.53	192613.95	178868.16	53575.91	64871.37	49306.86	224288.19	210629.84	241687.83	292071.53	204336.12	170477.53
Acetyllysine	158710.3	156849.92	49449.41	38251.33	40361.47	28906.02	260632.55	243164.06	247352.42	156935.83	75164.17	77547.99
N-acetyl-glutamate	5202988.5	5721742	4610489	44601.15	236142.28	197118.41	3850334.75	3990234	4342219	4140109.75	3421885.5	3060483.5
citrate/isocitrate	44537520	42975396	43820728	11693346	12572182	10787853	69247088	72739376	82019392	228417520	172482080	158150672
D-gluconate	5513711.09	9529051.13	9292718.87	88095.67	47225.38	44692.1	8633622.69	10228444.75	14305900.11	13286048	9075561.91	10068160.69
tryptophan	7666426	8109415	7100706.5	8877.78	111777.99	29685.78	8209375	8792121	9337352	8852960	7248364	6539863.5
D-glucarate	287582.88	311135.62	275443.06	183736.12	59221.89	49806	234606.11	363339.66	291221.47	308244.66	286223.41	287156.38
pantothenate	16236437	13098763	9797699	9793485	13629365	15529961	14266465	12981910	12928430	12017885	12100391	10703487
Ser-Asp (SD)	505000.95	542065.42	441633.53	3907.99	2394.33	2212.62	985020.64	898980.81	1023054.17	855543.61	571854.51	473741.13
ribose-phosphate	3330430	3436036.5	3020141	2117.61	15932.71	0	4493668	4770593	4892729	3894800.5	3444201.25	3119607.25
Ribose-5-phosphate	12626543	14249836	12463224.5	39729.8	8566.34	2066.74	15131899	16077534	18220122.5	14636032.5	7504451.59	6921252.11
ribulose-5-phosphate	665891.88	819098.19	643379.38	1325.62	707.27	1594.95	801591.94	818147.81	924076.81	811898.44	664228	556609.81
Pro-Asp (PD)	8948307	9235444	7216095.5	3832.77	2218.88	1483.27	19837658	19161420	22645856	17156520	12370898	10911368
Val-Asp (VD)	572197.38	317638.06	498794.5	10240.23	6825.35	6224.83	1180307.38	1089615.75	1157415.62	926108.75	801368	698247.94
Cystine	94957.23	87895.28	47854.15	2156.72	6904.56	11682.16	65235.93	44476.2	32409.46	91975.34	30781.87	36556.95
cytidine	82832936	81951840	83776944	27713	17498.76	17594.61	67330960	74252920	75651520	72549752	75818168	64282128
Pro-Glu (PE)	884393.44	961804.06	754775.81	2895.62	3432.79	1858.19	2312541	2203134.75	2591374.25	1887468.12	1378584.88	1221712.12
Leu-Asp (LD)	95935.01	107735.43	68132.39	13807.98	31783.23	40797.05	105429.45	124901.77	129596.82	109307.06	80819.14	96590.47
glucose-1-phosphate	2692912.25	2818945	2414695.5	4777.76	0	2047.8	2532328.25	3039124.75	3277666.75	2651928	1883197.25	1683275.5
hexose-phosphate	33335652	27148586	25396392	1872.62	1796.25	1555.71	40460800	39120324	45687396	34300052	27323466	22870870
thiamine	833043.25	854498.81	727349.56	1947.24	5143.12	0	867040.69	898242.38	981992.06	903247.5	722975.88	621811.06
1_3-Bisphosphoglyceric acid	235913040	244944416	202874848	246167	511702.72	561812.38	266116016	250775008	276491104	237101440	183081840	167299392
Ribose-5-S-homocysteine	21552.99	28961.09	13500.61	0	0	0	44705.57	52695.16	67835.19	56071.81	19770.29	8055.81
6-phospho-D-gluconate	18093475	19634025.25	16464850	16899.18	17365.59	12429.16	23070882	23092146.25	26074917.12	21806213.88	16225632.62	14628698.62
pantetheine	11509.2	13482.57	6721.18	0	0	1571.3	31570.12	31562.08	30898.93	23366.77	23537.6	18672.31
xanthosine	772299.94	810977.5	685840.56	0	0	0	984666.44	946859.69	1122207	1051582.38	808919.12	679573.31
D-sedoheptulose-1/7-phosphate	16033982	16516835	13034485	122726.75	118683.89	117181.62	15287308	14789145	17960764	16549671	12808178	11363977
L-arginino-succinate	134024.55	137977.56	104819.16	0	0	0	147731.47	143011.45	177251.05	176642.66	107915.02	103903.97
4-phosphopantothenate	13407120	14034752	12072263	0	0	0	20127768	20053750	22590532	16759663	13320726	12415676
N-acetyl-glucosamine-1/6-phosphate	552634.03	563476.78	459096.2	0	0	0	693831.41	681836.25	819410.43	720577.79	547861.91	461941.68
dCMP	580930.06	634279.88	519997.16	0	0	0	633189.81	658162	717595.38	842390.12	617912	548244
glutathione	81330864	62505792	50095240	13422.78	73707.25	60679.8	99176784	91588496	106596144	85090120	63346888	52157044
Asp-Ala-Leu (DAL)	260775.18	288157.98	217485.91	48576.77	61192.25	90220.31	337655.74	316284.08	358200.63	306616.69	252984.38	219214.5
Octulose 8/1P	855226.25	916999.31	714302.94	2985.53	5997.58	3446.06	989068.5	1054486.75	1110742.5	1122429.75	814663.06	650608.62
dTMP	134117.52	186948.08	137992.56	0	0	0	109375.7	103922.95	109956.99	585448.69	436603.34	429424.59
CMP	3438657.5	3759391.25	2872816.75	0	970.84	0	3114159.75	2999277	3515546.5	5073046	3925140.25	3361806
UMP	12627228	14763882	11189171	0	0	2524.11	15022636	13694094	14776304	18647374	14460674	13142719
cyclic-AMP	78491.24	78755.13	73248.35	0	0	0	133550.5	146701.92	149915.44	131944.41	100344.77	82121.18
dAMP	132423.66	153596.36	115351.18	0	0	0	97949.23	91240.81	95711.91	412271.03	311520.78	270814.88
Ser-Ile-Asp (SID)	198854.67	207475.19	174760.69	0	3613.34	2601.42	452476.09	464361.12	472266.81	348287.25	256666.88	229501.41
Asp-Leu-Ser (DLS)	801267.56	905794	677008	2836.08	2715.13	2322.14	2312448.25	2309588	2509033	1738081.25	1290763.38	1181335.38
nicotinamide mononucleotide	3169350.75	6617940.5	6410812	71733.7	96234.26	84412.37	6263105.5	2165456.25	3242016.75	7721296	4217997.5	5710971
Nicotinic acid mononucleotide	4329806.5	4755417.5	3687264	0	0	0	6199376.5	5955135	6958488	6207163.5	4694611.5	4211822
fructose-1-6-bisphosphate	16817347.25	18864156	13988623.75	0	0	0	22958338	21647003.5	24608711.5	20172347.5	15202415	13420793.75
thiamine-phosphate	8389.39	7489.37	8809.93	0	0	0	5588.67	9408.54	7012.34	9570.37	3592.54	1468.98
dGMP/AMP	9183608	10808613	8761990	3795	3301.94	2033.16	9821250	9626529	10992079	16464891	12492811	11429146
IMP	7882363.5	8810635	6913701	0	0	1694.59	10037580	10337083	10860647	11563167	8796950	7880136.5
4-phosphopantetheine	112039.24	122963.5	98689.34	0	0	0	154150.84	159562.05	145888.8	139685.44	109643.19	95852.36
GMP	5278056.5	6244672.5	4604266.5	0	0	0	7403856.5	7190280.5	7067831.5	7480737.5	5638209.5	5048522.5
xanthosine-5-phosphate	2849580.25	2980083	2476514.5	0	0	0	3704681.25	3729418.75	4202562.5	3486007.25	2694997	2486627
Sedoheptulose bisphosphate	1095690.75	1313083	1070420.62	0	0	0	1391692.12	1283500.5	1547334.5	1298654.88	993060.44	814625.69
Pro-Glu-Glu (PEE)	792570.62	874312.31	643701.69	25007.51	10537.93	7266.07	2164632.25	2028186.5	2362768.75	1785101.12	1270192.62	1099978.5
Asp-Leu-His (DLH)	534645.25	581610.31	479796.88	0	0	0	1829674.88	1777161.5	2144671.25	1358335.12	906734.25	826139.88
S-adenosyl-L-homocysteine	2287340.5	2655191.25	2279141.25	0	0	0	3215284.5	3232241.25	3537814.5	3404673.25	2564185	2402615
dCDP	285042.53	297009.5	273150.38	0	0	2795.33	179133.42	194965.58	226438.05	313830.38	211782.89	211046.64
5-phosphoribosyl-1-pyrophosphate	761025.25	497944.41	383258.62	887.27	0	0	3102092.75	2021030.75	4558097	3702301.25	1645532.88	920115.88
Octulose Bisphosphate	539773.88	516379.53	390395.44	0	0	0	563381.62	626759.12	710653	613160.75	373281.06	373111.28
dTDP	1164613	1333042.38	1198754.88	0	0	0	849982.88	889155.06	1030938.62	1802374.12	1322417.62	1393085.88
CDP	2775867.25	3246178	2788377.25	90955.29	45813.19	47123.84	1494143	1566298.12	1705329.12	2969660	2349332	2068528.75
UDP	6538410.5	7974460.5	6783555	0	0	0	5162772.5	5176945	5814093	7593152	6105142.5	5591954.5
Thiamine pyrophosphate	756330.56	626247.12	654240.69	0	0	0	910598	1100271.62	994410.06	897165.31	554865.5	701996.88
dGDP/ADP	30014742	36768796	29246284	11617.65	23204.8	24031.5	34190980	34003064	38077716	39852920	30413190	27699182
IDP	44776.23	59292.95	49453.24	0	0	0	87109.08	95871.26	92928.09	74899.17	34453.86	60073.79
folate	1144428.12	1146541.38	901957.44	0	0	0	1437751.88	1421520.62	1542398.62	1411553.5	1044921.56	971520.19
GDP	2484772.75	2986989.25	2475322.5	0	0	0	2286730	2294467	2507272.5	2910574	2220666.5	1910726.5
CDP-ethanolamine	21299124	22226106	17629144	0	0	0	24864772	22320746	26923154	24310648	16805402	15473820
FMN	37470.58	35133.74	42987.11	0	0	0	43627.2	33337.89	75400.42	62369.48	30108.3	37136.16
dCTP	4704712.5	4791326	3937700.25	3352.67	17692.21	17349.29	6157356	6080361.5	6844380	5414562	4109958.25	3763827
Pro-Val-Asn-Phe (PVNF)	259479.34	273252.56	196768.11	0	0	0	1253976.62	1254397.75	1367966	863142	593945.56	554680.94
dTTP	11769422	12098624	9744506	29944.69	57061.1	59295.82	15740456	15153701	17082230	12448318	9421839	8453367
CTP	31939208	31206308	26913396	67208.44	111903.8	115488.62	30775714	31182160	34833752	28329430	21915266	19459372
UTP	97965736	101188888	84486120	275412.81	444955.69	441493.06	134001712	126424960	142566144	101422224	77827904	71603624
His-Val-Asp-Asp (HVDD)	330336.53	368045.97	296912.09	0	0	0	1010162.38	1117221.62	1184761.88	758226.38	555300.62	484574.25
CDP-choline	163773.17	182613.53	136090.67	0	0	0	235810.44	229533.69	271052.75	228525.22	162879.3	135865.95
dATP	7513864.5	7625835.5	6302657.5	93724.55	139803.75	147418.88	8649686	8341026.5	9441667	7427014	5778780.5	5271643.5
Pro-Glu-Glu-Lys (PEEK)	102532.72	124943.09	81170.23	0	0	0	318287.06	303081.47	372568.47	256779.92	155035.39	150483.88
dGTP/ATP	330217024	341686432	278875488	4770634	7134930	6782600.5	474386912	451644160	498669248	393945408	311302880	278243584
GTP	33600656	33955908	28994544	1076648.75	1692477.38	1680025.38	46094132	41498104	47171968	36967380	28964158	27561326
UDP-D-glucose	33106212	34632728	26894942	0	0	0	38496628	37635412	42923664	39193896	30163722	26692378
UDP-D-glucuronate	2432148.75	2475185.75	2013117.38	0	0	0	2947509.75	2990972.25	3416417.25	2975456.5	2231315.5	1957872.12
ADP-D-glucose	467816.38	508273.66	417243.03	0	0	4997.69	629524.75	618562.81	635108.69	607291	467845.38	352218.22
UDP-N-acetyl-glucosamine	15457881	16137861	12790588	0	0	0	16923668	16065170	18254496	16490009	12763841	11484231
glutathione disulfide	101040272	106427552	86564528	1810.68	2296.51	0	118410480	117646472	127546848	115412560	92143488	83039128
NAD+	84229176	91307208	73752744	961.97	0	0	96445128	94625904	109088088	100077928	79054760	70325072
NADH	568573.81	431784.84	269575.38	0	0	0	480217.66	480271.62	548032.19	487156.88	304316.75	264582.84
Val-Asp-Pro-Val-Asn-Phe (VDPVNF)	27565.29	31940.3	17859.32	0	0	0	183424.2	200077.25	165153.41	121594.77	82977.41	77288.73
NADP+	8204856	9344140	7398611	0	0	0	11642384	11358017	12939939	11976318	8737279	7696640.5
NADPH	5457383	3987331.75	3110652.25	0	0	0	5715921.5	6138028	6031664.5	4843526.5	3754051.25	3353420.5
coenzyme A	100293.12	64161.64	69026.87	0	2963.21	733.26	92405.47	87926.14	63764.06	54044.28	61294.28	70052.85
FAD	734819.38	807948.75	616981.12	0	0	0	913387	879055.62	952232.12	893587.06	714090.62	623300.25
acetyl-CoA	506108.34	579343.56	448069.53	0	0	0	1197689.75	1127970.12	1332230.5	987439.56	706642.75	592307
succinyl-CoA/methylmalonyl-CoA	101733.74	82699.89	69223.17	0	0	0	114410.66	100361.06	163833.62	128882.65	74482.05	50985.25
Phenylacetyl-CoA	58853.86	51642.59	52527.7	0	0	0	46566.29	11479.03	66309.28	34426.16	53053.85	19856.48
Octanoyl-CoA	42773.78	41747.67	24283.07	0	0	0	4423.51	33503.26	18170.22	20267.63	7816.25	5304.56
Decanoyl-CoA	866882.19	803419.56	736875.19	15526.62	26453.01	20314.93	1082075.12	1216192.62	1189851	1029877.56	824112.62	603642
Myristoyl/tetradecanoyl-CoA	126515.03	154506.93	121211.99	0	0	0	269671.32	194038.1	268317.4	156404.42	163946.72	86369.96
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	chemical formula	Pubchem id	retention index
aspartate (standard)	C4H7NO4		4.46
chlorpropamide	C10H13ClN2O3S	C06907	17.2
Phenol Red	C19H14O5S		16.91
alanine/sarcosine	C3H7NO2	C00213	1
lactate	C3H6O3	C00186|C00256|C01432	7.28
4-aminobutyrate	C4H9NO2	C00334	4
serine	C3H7NO3	C00065	1.14
proline	C5H9NO2	C00148	1.27
fumarate	C4H4O4	C00122	13.49
maleic acid	C4H4O4	C01384	12.71
valine	C5H11NO2	C00183	1.45
succinate/Methylmalonic acid	C4H6O4	C02170	11.72
threonine/homoserine	C4H9NO3	C00263	1
nicotinate	C6H5NO2	C00253	11.2
Pyroglutamic acid	C5H7NO3	C01879	7.69
DL-Pipecolic Acid	C6H11NO2	C00408	1.2
hydroxyproline/Aminolevulinate	C5H9NO3	C01157	1.15
N-Acetyl-L-alanine	C5H9NO3	C01073	8.51
isoleucine	C6H13NO2		2.22
leucine	C6H13NO2	C00123	2.6
asparagine	C4H8N2O3	C00152	1.15
ornithine	C5H12N2O2	C00077	1
aspartate	C4H7NO4	C00049	4.28
malate	C4H6O5	C00149|C00497|C00711	12.7
hypoxanthine	C5H4N4O	C00262	1.18
p-aminobenzoate	C7H7NO2	C00568	8.7
acetylphosphate	C2H5O5P	C00227	12.74
a-ketoglutarate	C5H6O5	C00026	13.13
Phenylpropiolic acid	C9H6O2	HMDB00563	15.2
glutamine	C5H10N2O3	C00064	1.17
lysine	C6H14N2O2	C00047	0.85
glutamate	C5H9NO4	C00025	3.26
methionine	C5H11NO2S	C00073	1.77
ribose	C5H10O5		1.22
guanine	C5H5N5O	C00242	3.4
histidine	C6H9N3O2	C00135	0.87
orotate	C5H4N2O4	C00295	8.1
dihydroorotate	C5H6N2O4	C00337	6.9
phenylalanine	C9H11NO2	C00079	4.37
phosphoenolpyruvate	C3H5O6P	C00074	13.83
pyridoxine	C8H11NO3	C00314	1.8
dihydroxy-acetone-phosphate	C3H7O6P	C00111	9
sn-glycerol-3-phosphate	C3H9O6P	C00093	7.3
aconitate	C6H6O6	C00417|C02341	14
N-acetyl-L-ornithine	C7H14N2O3	C00437	1.21
arginine	C6H14N4O2	C00062	0.87
acetyl-aspartate	C6H9NO5		13
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
N-acetyl-glutamine	C7H12N2O4	HMDB06029	7
Acetyllysine	C8H16N2O3	C02727|C12989	1.1
N-acetyl-glutamate	C7H11NO5	C00624	13.37
citrate/isocitrate	C6H8O7	C00158|C00311	13.6
D-gluconate	C6H12O7	C00257	5
tryptophan	C11H12N2O2	C00078|C00525|C00806	7.5
D-glucarate	C6H10O8	C00767	13
pantothenate	C9H17NO5	C00864	10.69
Ser-Asp (SD)	C7H12N2O6		4.08
ribose-phosphate	C5H11O8P	C00117	6
Ribose-5-phosphate	C5H11O8P		6.94
ribulose-5-phosphate	C5H11O8P		7.81
Pro-Asp (PD)	C9H14N2O5		4.68
Val-Asp (VD)	C9H16N2O5		6.33
Cystine	C6H12N2O4S2	C00491	1.29
cytidine	C9H13N3O5	C00475	1.2
Pro-Glu (PE)	C10H16N2O5		4.55
Leu-Asp (LD)	C10H18N2O5		8.65
glucose-1-phosphate	C6H13O9P	C00103	7.98
hexose-phosphate	C6H13O9P	C00085	7
thiamine	C12H16N4OS	C00378	1.55
1_3-Bisphosphoglyceric acid	C3H8O10P2		13.87
Ribose-5-S-homocysteine	C9H17NO6S	C03539	0.68
6-phospho-D-gluconate	C6H13O10P	C00345	13.38
pantetheine	C11H22N2O4S	C00831	9.49
xanthosine	C10H12N4O6	C01762	7.77
D-sedoheptulose-1/7-phosphate	C7H15O10P	C00281|C05382|C06222	7.29
L-arginino-succinate	C10H18N4O6	C03406	3.25
4-phosphopantothenate	C9H18NO8P	C03492	13.94
N-acetyl-glucosamine-1/6-phosphate	C8H16NO9P	C04256|C00357	7.3
dCMP	C9H14N3O7P	C00239	9.8
glutathione	C10H17N3O6S	C00051	8.02
Asp-Ala-Leu (DAL)	C13H23N3O6		13
Octulose 8/1P	C8H17O11P		6
dTMP	C10H15N2O8P	C00364	11.27
CMP	C9H14N3O8P	C00055	8.61
UMP	C9H13N2O9P	C00105	10.32
cyclic-AMP	C10H12N5O6P	C00575	12.97
dAMP	C10H14N5O6P	C00360	12
Ser-Ile-Asp (SID)	C13H23N3O7		10.96
Asp-Leu-Ser (DLS)	C13H23N3O7		11.46
nicotinamide mononucleotide	C11H15N2O8P		1.71
Nicotinic acid mononucleotide	C11H14NO9P		11.44
fructose-1-6-bisphosphate	C6H14O12P2		13.6
thiamine-phosphate	C12H17N4O4PS	C01081	1.8
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
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
dCDP	C9H15N3O10P2	C00705	13.58
5-phosphoribosyl-1-pyrophosphate	C5H13O14P3	C00119	15.13
Octulose Bisphosphate	C8H18O14P2		13.64
dTDP	C10H16N2O11P2	C00363	14.41
CDP	C9H15N3O11P2	C00112	13.53
UDP	C9H14N2O12P2	C00015	13.81
Thiamine pyrophosphate	C12H18N4O7P2S	C00068	9.31
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
dCTP	C9H16N3O13P3	C00458	14.8
Pro-Val-Asn-Phe (PVNF)	C23H33N5O6		11.64
dTTP	C10H17N2O14P3	C00459	14.75
CTP	C9H16N3O14P3	C00063	14.75
UTP	C9H15N2O15P3	C00075	14.81
His-Val-Asp-Asp (HVDD)	C19H29N6O9		9.83
CDP-choline	C14H26N4O11P2	C00307	6.53
dATP	C10H16N5O12P3	C00131	14.82
Pro-Glu-Glu-Lys (PEEK)	C21H35N5O9		3.38
dGTP/ATP	C10H16N5O13P3	C00002	14.77
GTP	C10H16N5O14P3	C00044	14.92
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
coenzyme A	C21H36N7O16P3S	C00010	15.93
FAD	C27H33N9O15P2	C00016	15
acetyl-CoA	C23H38N7O17P3S	C00024	16.18
succinyl-CoA/methylmalonyl-CoA	C25H40N7O19P3S	C00091|C00683|C02557	16.93
Phenylacetyl-CoA	C29H42N7O17P3S	C00582	17.78
Octanoyl-CoA	C29H50N7O17P3S	C01944	18.72
Decanoyl-CoA	C31H54N7O17P3S	C05274	19.35
Myristoyl/tetradecanoyl-CoA	C35H62N7O17P3S	C02593	21.8
METABOLITES_END
#END