#METABOLOMICS WORKBENCH taq5016_20211206_105629 DATATRACK_ID:2968 STUDY_ID:ST002078 ANALYSIS_ID:AN003389 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	Blank1	Blank2	Blank3	ND1	ND2	ND3	OSM-S-106-1	OSM-S-106-2	OSM-S-106-3	Pool1	Pool2	Pool3
Factors	Drug:Blank	Drug:Blank	Drug:Blank	Drug:ND	Drug:ND	Drug:ND	Drug:OSM-S-106	Drug:OSM-S-106	Drug:OSM-S-106	Drug:Pool	Drug:Pool	Drug:Pool
aspartate (standard)	4.21E+07	3.28E+07	2.78E+07	3.44E+07	3.71E+07	3.74E+07	3.75E+07	4.11E+07	4.14E+07	4.18E+07	3.63E+07	3.12E+07
chlorpropamide	4.00E+07	3.80E+07	3.97E+07	3.83E+07	3.90E+07	3.78E+07	3.78E+07	3.85E+07	3.96E+07	3.98E+07	3.78E+07	3.81E+07
Phenol Red	142090.32	633949.6736	311717.504	10201131.8	11100000	11601041.47	10400501.95	12200000	11601110.78	13400497.83	11200620.86	10100487.22
pyruvate	915390.5	1545732	1338041	3.49E+07	5.39E+07	5.59E+07	3.11E+07	3.35E+07	3.62E+07	3.94E+07	3.16E+07	2.63E+07
lactate	1.58E+07	3.32E+07	2.67E+07	4.58E+08	4.40E+08	5.00E+08	3.42E+08	3.40E+08	1.97E+08	2.28E+08	3.47E+08	3.97E+08
4-aminobutyrate	25382.55	215811.5	119317.6	2.03E+07	2.17E+07	2.13E+07	2.00E+07	2.11E+07	2.15E+07	2.20E+07	1.96E+07	1.85E+07
serine	550048.9	3146935	1491983	5715655	4809078	4772767	5306748	5494800	4988772	4876491	4934809	4930690
glycerate	7827.426	4283.225	6968.796	315990.1	585330.2	319930.3	332845.9	849554.9	783247.2	922989.6	273536.8	196405.1
proline	1071135	4515587	2011324	1.72E+07	1.86E+07	1.89E+07	1.68E+07	1.80E+07	1.86E+07	1.89E+07	1.54E+07	1.30E+07
fumarate	19554.89	161769.3	112364.8	6290383	5796781	5528664	4672986	4649080	4575235	4538245	4930208	4543496
maleic acid	1313875.1	1633819.1	973729.4	3.08E+07	31765178.5	3.09E+07	2.40E+07	26826242.8	28628313.8	26747525.1	2.81E+07	2.78E+07
valine	674739.2	4627820	1833060	6.09E+07	6.28E+07	6.57E+07	6.04E+07	6.17E+07	6.36E+07	6.31E+07	5.40E+07	4.57E+07
succinate/Methylmalonic acid	1127809.92	2416848.25	2401763.777	7.95E+07	71655644.5	7.05E+07	6.01E+07	57296949.6	57961441.34	60180214.4	6.64E+07	6.93E+07
threonine/homoserine	679330.2	4731328	2122832	1.04E+07	7291216	7744706	1.09E+07	1.12E+07	7881746	7341457	9543402	7295008
nicotinate	5177.118	3957.303	7347.279	2921426.154	2412424.527	2677292.48	2525073	2321732	2110134.137	2352761.43	2658076	2465922
DL-Pipecolic Acid	2717.236	2811.498	1287.556	1.15E+07	1.27E+07	1.29E+07	1.62E+07	1.69E+07	1.94E+07	1.24E+07	1.10E+07	9414101
hydroxyproline/Aminolevulinate	226093	995718.1	472192.8	4096710	4327660	4278374	3799916	4178752	3627138	4144292	3881187	3726244
N-Acetyl-L-alanine	32806.19	120990.8	59173.53	2547119	2129767	2217438	2295250	2149974	1967353	1729316	1956098	2007880
leucine	559163.4	6283620	1960174	9.25E+07	9.56E+07	1.06E+08	8.92E+07	9.69E+07	9.55E+07	1.01E+08	9.10E+07	7.50E+07
isoleucine	546430.4	5253543	1655013	5.26E+07	5.22E+07	5.54E+07	5.27E+07	5.38E+07	5.44E+07	5.83E+07	5.01E+07	4.25E+07
asparagine	475571.4	2697361	1176270	8811047	7511766	7598559	7883718	9093838	7922928	7384180	8688648	7623698
aspartate	1118944	6725796	2808445	1.53E+08	1.63E+08	1.65E+08	2.19E+08	2.50E+08	2.51E+08	1.57E+08	1.34E+08	1.17E+08
malate	1238234.8	6357765.263	3485223.761	1.88E+08	222440974	1.99E+08	1.55E+08	190969174	201300772	188509078	1.61E+08	1.58E+08
adenine	2865.812	4818.26	3531.297	215677.4	157044	142150.9	151535.6	168785.9	194125.3	184411.2	212115.7	220876.2
hypoxanthine	3159520	1.08E+07	5302289	3.30E+07	2.42E+07	2.71E+07	2.55E+07	3.21E+07	2.91E+07	3.13E+07	2.77E+07	2.33E+07
p-aminobenzoate	25270.74	46705.23	18182.82	304645.4	377985.5	418959.2	371004.3	411310.6	386211.2	434320.7	383176.2	221221.1
a-ketoglutarate	138766.65	223010.433	85536.091	2.02E+07	19591387.1	2.08E+07	1.69E+07	15474061.15	15297547.6	17151026	1.96E+07	1.78E+07
glutamine	9223677	3.46E+07	1.74E+07	7.81E+07	9.15E+07	9.29E+07	8.65E+07	9.72E+07	9.65E+07	9.51E+07	8.13E+07	7.02E+07
lysine	169947.9	504965.2	460667.7	3800730	3880608	4114703	6640793	8379361	6171806	6071925	4971572	5205190
glutamate	9716462	3.06E+07	1.47E+07	1.85E+09	2.09E+09	2.06E+09	1.91E+09	2.07E+09	2.13E+09	2.21E+09	1.89E+09	1.66E+09
2-Hydroxy-2-methylbutanedioic acid	852609.971	2710375.4	1760057.5	6040724.4	3253989.8	4063425.9	3333054.2	4028499.04	3181777.68	3952693.55	4194471.8	4263231.6
methionine	693679.4	3433898	1356897	2.19E+07	2.26E+07	2.47E+07	2.34E+07	2.55E+07	2.56E+07	2.94E+07	2.52E+07	2.08E+07
guanine	3739.177	1013.847	848.5631	3067875	3071988	3412391	2623765	3207880	3204412	3407168	3020350	2460716
histidine	307026.5	674931.1	427697.4	2949647	3384891	3464012	3331811	4056776	3372416	3374769	2773965	2732821
orotate	5517.27	20243.6	4693.336	7605181	8919901	9071816	8440012	9085222	9592709	7627465	5911294	4458698
dihydroorotate	51580.31	142394.765	86802.228	9260584	12023914.35	11208974.83	8974670.97	9984666.1	8947262.73	35316603.95	2.91E+07	2.34E+07
phenylalanine	1517482	6332318	2832423	7.42E+07	8.12E+07	8.64E+07	7.53E+07	8.08E+07	7.99E+07	8.32E+07	7.14E+07	6.04E+07
phosphoenolpyruvate	28060.27	881502.3	75002.85	8136018	9163851	9297261	8592729	1.00E+07	9412155	9079261	9754172	6639950
pyridoxine	5772.535	207480.2	37707.38	6473716	6166323	7074224	6267606	6509124	6459462	6030874	6253508	5532154
dihydroxy-acetone-phosphate	974749.9	613647.1	503962	8958870	1.00E+07	1.14E+07	3962551	7267208	3479714	4628520	9642006	5459406
sn-glycerol-3-phosphate	646228.4	1338695	662593.4	1.91E+07	3.50E+07	3.27E+07	2.40E+07	3.30E+07	3.50E+07	4.03E+07	2.88E+07	2.45E+07
aconitate	1.60E+07	3808411	3080630	1.46E+07	2.98E+07	3.28E+07	1.90E+07	3.10E+07	3.80E+07	3.27E+07	1.45E+07	6845740
N-acetyl-L-ornithine	9635.287	15720.66	7668.13	1203056	1378426	1417986	1160758	1214086	1183792	1283754	999858.8	917498.8
arginine	3864784.433	1224457.06	862859.2511	3545287.16	4600001.01	4970865.02	6495183.109	6673590	5878985.09	4765698.97	5314762.69	3743915.484
acetyl-aspartate	25441.479	90624.784	78033.309	522636.297	438490.219	404212.668	367501.719	405656.19	480674.623	404118.243	377939.022	440034.859
N-carbamoyl-L-aspartate	181941.1	851457.08	473810.64	2.03E+08	198862560	2.09E+08	1.44E+08	162567433	162994324	439922184	3.96E+08	3.71E+08
Hexose	3458158	6778350	3445306	2.92E+07	2.38E+07	2.59E+07	3.77E+07	5.11E+07	5.11E+07	5.58E+07	4.77E+07	3.91E+07
tyrosine	2004915	7158240	3589715	5.81E+07	6.14E+07	6.67E+07	6.10E+07	6.84E+07	6.62E+07	7.03E+07	6.16E+07	4.87E+07
3-phospho-serine	0	8455.18	2513.477	9373343	7401062	7688975.329	6389005	7404930.69	7701148	6802587	7035392	9202458
3-phosphoglycerate	19932.46	1499701	356825.2	3.37E+07	3.07E+07	3.33E+07	2.15E+07	2.80E+07	2.82E+07	2.60E+07	3.10E+07	2.79E+07
Acetyllysine	1327.57	5157.403	1339.242	676319.4	705856.7	667870.1	594797.9	602676.9	555547.8	481758.4	500311.3	453284.2
N-acetyl-glutamate	25713.791	37060.133	49061.823	4236119.87	4121034.78	4024324.957	4143616.966	4388316.12	4359088.29	3704876.55	3588034.304	3576500.874
citrate/isocitrate	2508630.4	1635519	830444.47	3.63E+07	2.15E+07	1.26E+07	8383629.6	19512643	22782337	1.99E+07	1.56E+07	3.37E+07
D-gluconate	159400.14	2305744.34	1241051.2	3.14E+07	3.97E+07	3.88E+07	35848430	4.52E+07	4.68E+07	3.93E+07	32377877	2.20E+07
tryptophan	419712.9	1492649	720594.2	7452157	7026032	7786783	6810024	7336136	6318927	6619222	7197763	6776597
pantothenate	70944.02	399895.33	230576.07	2780048.08	2511172.4	2410053.461	2088917.12	1934304.62	1664686.29	2012954.9	2424052.779	2665187.659
Ser-Asp (SD)	1289.64	9240.829	1019.077	1862889.365	2307673.47	2279775.1	1566244	1948047.53	2052197.96	2287929.23	1674969	1361302
prephenate	7564.09	26443.32	10654.09	332787.7	308949.2	335500.5	298743.9	274598.2	278012.9	276197.5	307668.2	227912.3
ribulose-5-phosphate	56414.38	75674.62	56830.66	2606616	2387747	2521410	1704404	2003924	1180467	1220773	2185576	2122367
ribose-phosphate	54942.18	39903	15010.67	3048576	6635672	5883926	3871810	6066552	6136730	6258157	3737404	2144002
Ribose-5-phosphate	107676.4	450080	77742.55	4648934	4459455	4816554	3416836	4290688	3396624	3714029	2168265	6268997
Pro-Asp (PD)	5476.239	23465.429	11184.31	9.66E+07	130217298.6	123335900.7	94517233.1	114111709.3	118167137.3	118226694.3	9.32E+07	6.56E+07
Val-Asp (VD)	980.8613	798.2244	3744.04	2031863.213	4320330.1	2702248.26	1848860.9	2257209.119	1149264.33	3156613.627	2006518	259337.5
cytidine	223773.2	434539.1	159163.1	1.19E+08	1.28E+08	1.23E+08	1.61E+08	1.71E+08	1.74E+08	1.48E+08	1.41E+08	1.27E+08
Pro-Glu (PE)	12245.834	8554.1062	4306.9527	9829989.853	11616862.9	11729036.35	9316898.91	9412088	9188483.1	9267165.5	9094596	6668063.23
fructose-6-phosphate	207931.2	1309878	299574.1	2.01E+07	3.50E+07	2.15E+07	1.42E+07	4.34E+07	5.43E+07	5.35E+07	1.60E+07	3.35E+07
thiamine	0	738593.1	295584.3	4762315	4900943	5189389	5250282	6042023	5913918	3794255	4053929	3960926
2_3-Diphosphoglyceric acid	0	9488045	2090376	2.41E+08	2.38E+08	2.37E+08	2.35E+08	2.73E+08	3.11E+08	2.16E+08	2.25E+08	1.95E+08
6-phospho-D-gluconate	92390.49	57221.16	34245.39	9217188	1.19E+07	1.05E+07	8532310	1.20E+07	1.26E+07	1.17E+07	9489515	9664774
xanthosine	0	0	0	1003921.578	919432.9	940734.6	964218.633	1004672	1121686	757729.2	764931.253	645324.9
D-sedoheptulose-1/7-phosphate	62637.43	100111.9	64524.53	3694425	6416542	6160746	4724608	6563876	7437506	7094354	5585127	3107109
L-arginino-succinate	7544.173	171842.2	89516.55	353529.4	357308.8	385676.6	327908.3	414973.2	360361.1	437590	398065.2	331090.6
S-methyl-5'-thioadenosine	16789.77	20469.72	24625.55	77029.72	47027.14	31527.91	60483.38	66390.87	66960.37	56672.09	76463.54	88956.12
4-phosphopantothenate	2488.88	11744.6	3351.995	3.55E+07	3.95E+07	3.90E+07	2.55E+07	3.07E+07	3.06E+07	3.34E+07	2.99E+07	2.72E+07
N-acetyl-glucosamine-1/6-phosphate	20048.44	66215.23	96771.77	335624.2	301194	326780.1	263779.1	315901.5	343358.1	323033.4	331634.4	379773.5
cCMP	7451.402	63324.19	23618.18	421787.8	441282.4	431543.7	463460.5	378573.2	338162.1	382824.7	403871.6	363244.2
dCMP	2599.4473	1131.948	2726.717	314509.1	825227.03	861096.09	556466.567	635450.51	513282.9	519408.59	721582.409	631243.8
glutathione	4423734	4875119	5759162	1.42E+08	1.25E+08	2.29E+08	2.48E+08	2.97E+08	1.79E+08	2.09E+08	2.07E+08	1.88E+08
Octulose 8/1P	0	0	658.627	187199.3	314679	304550.1	243666.6	346512.4	411636.5	384832.8	228896.1	192091
dTMP	1618.068	4141.944	2220.173	174542.6	182199.8	178010	201629.8	237334.9	258290.6	201207.4	236789.6	247691.5
CMP	0	0	0	5615523	3551590.56	3127733	5389666	5245523.68	4223124.51	2561818.2	3745503	4685286
UMP	22004.09	113040.291	81323.15	48600992.69	5.27E+07	45700000	55404637.73	5.69E+07	5.07E+07	3.02E+07	42102528.05	34900951.01
dAMP	0	1957.869	811.2038	167981.4	129364.7	147158.2	147816.5	132950.4	139774.5	146803.3	168112.1	179518.5
Asp-Leu-Ser (DLS)	1233.812	1925.916	2187.967	1472741	1400405	1402125	1172256	1364342	1272904	1197050	1108478	1072951
Ser-Asp-Leu (SDL)	979.7764	1523.31	1018.688	465189.8562	456995.545	422390.214	337513.063	367885.16	408680.01	354500.03	332200.9391	316895.3
dGMP/AMP	240715	2179516	778331.7	1.24E+07	1.17E+07	1.14E+07	8494178	9898539	1.03E+07	1.20E+07	1.24E+07	1.17E+07
IMP	533127.142	2599898.94	791358.263	14542786.81	14785767.2	14360010.5	11267054.5	16552970.1	17503049.1	18694281.5	15151064.43	1.40E+07
4-phosphopantetheine	1175.797	15019.49	3089.707	239296.7	292070.7	281978.4	247808.9	276724.6	252310.84	227604.39	240773.1	101581.8
GMP	14107.913	35139.626	19520.956	8272780.959	9149896.1	7374810.1	7129008.37	8330663.63	9521816.48	9011405.6	7926938	7659516.809
xanthosine-5-phosphate	2494.815	3594.281	0	312327.4	341041.37	333289.3	250145.138	419424.606	469566.76	1053672.35	921801.158	738288.3594
orotidine-5'-phosphate	0	0	0	180095.6	277524.4	261888.4	129249.8	164368.5	224438.8	185777.7	170084.6	126837.2
Sedoheptulose bisphosphate	0	30780.29	1484.967	3139176	3063406	2825221	2367898	3271492	3566156	3315502	2828746	2396574
Pro-Glu-Glu (PEE)	0	0	1081.069	1678243	1897586.73	1889896	1241777	1560489.89	1584392.58	1790473.05	1516486	1332850
riboflavin	1170.365	1464.014	0	68831.54	71513.9	68157.25	49395.56	69656.12	66370.22	73681.59	65534.26	59900.24
Asp-Leu-His (DLH)	0	0	0	4590974	4442986	4378278	3535472	3656817	3601630	3328136	3604288	3556234
S-adenosyl-L-homocysteine	0	10028.75	7070.012	5579560	3332180	3188265	3255564	2972135	1462858	1299503	4737930	5088297
dCDP	0	10468.3	956.6526	485803.1	580630.4	521688.6	391698.5	460892.9	579609.7	406973.2	477828.4	419570.6
5-phosphoribosyl-1-pyrophosphate	0	206209.9	45223.29	4441204	1.07E+07	9261799	3842502	5578226	8121817	8673089	6738906	4150690
Octulose Bisphosphate	1177.413	1404.774	0	1138468	1364115	1278223	1063853	1415408	1531969	1362017	1203703	948945.6
dTDP	0	48560.71	16782.93	1168366	1441546	1300528	1352333	1695485	2011578	1153794	1103891	902088.8
CDP	0	38394.3	13625.61	2410773	2640683	2591596	2754417	3699556	4311484	2007799	2345168	2110614
UDP	1170.291	421755.9	128459.3	9978091	1.19E+07	1.15E+07	1.07E+07	1.40E+07	1.67E+07	9729792	9277246	7871464
dGDP/ADP	28937.46	4080686	1711906	4.43E+07	5.29E+07	5.04E+07	4.11E+07	4.89E+07	5.76E+07	4.54E+07	4.62E+07	3.90E+07
folate	3271.081	950.6956	1147.908	1366672	2195439	2051530	1611334	2370247	2485796	2511272	1731854	1224435
GDP	0	173713.8	132012.5	3362002	4252887	4030352	3290544	3785535	4671419	2897163	3683706	3137067
CDP-ethanolamine	3881.951	2396.952	7235.585	4.01E+07	34633189.3	3.86E+07	4.01E+07	55467958.38	88302843.3	77352129.2	3.67E+07	3.56E+07
FMN	0	0	1390.197	65553.87	92244.09	94418.16	69739.26	86318.97	99473.09	102563.5	74960.52	63726.43
dCTP	1050.622	287928.4	161069	4244850	3521910	4007402	3553891	3981882	4171439	1639144	3502203	3564194
Pro-Val-Asn-Phe (PVNF)	0	0	0	1099941	1307572	1213527	792829.8	1057456	1081753	1046020	659222.9	826790.8
dTTP	0	2871954	925505.2	1.46E+07	1.34E+07	1.48E+07	1.70E+07	1.79E+07	1.68E+07	4917192	1.26E+07	1.21E+07
CTP	0	2058638	859789.5	2.33E+07	2.26E+07	2.19E+07	2.81E+07	3.18E+07	3.30E+07	1.09E+07	2.03E+07	2.03E+07
UTP	0	2.18E+07	6830134	1.18E+08	1.37E+08	1.45E+08	1.52E+08	1.82E+08	1.80E+08	6.88E+07	1.08E+08	8.60E+07
His-Val-Asp-Asp (HVDD)	11691.014	17931.061	21736.001	489686.087	629226.54	613971.342	406830.75	547620.484	576654.38	493741.399	462698.507	467236.186
dATP	0	1967715	1164450	6748305	4817735	5348880	6938484	5606466	4950724	1248221	5759642	5825539
Pro-Glu-Glu-Lys (PEEK)	0	0	0	274637.9	234962.889	233148.54	230056.27	232248.408	229883	215398.03	253463.9	287143.2
dGTP/ATP	0	1.25E+08	6.74E+07	3.75E+08	3.42E+08	3.81E+08	4.14E+08	3.84E+08	3.51E+08	1.23E+08	3.50E+08	2.94E+08
GTP	0	6363488	4794853	2.43E+07	1.50E+07	1.74E+07	2.14E+07	1.60E+07	1.23E+07	3354258	1.85E+07	2.06E+07
UDP-D-glucose	261881.6	1064062	452589.7	2.73E+07	3.29E+07	3.25E+07	2.84E+07	3.90E+07	4.13E+07	4.17E+07	3.30E+07	2.57E+07
UDP-D-glucuronate	0	32693.82	9632.673	1430809	1564679	1623891	1340717	1840200	2027558	1963597	1619101	1349841
ADP-D-glucose	5892.622	145740.2	45460.34	677947.9	834193.4	791110.9	642823.1	969743.8	972104.6	1011440	873661.9	663385.9
UDP-N-acetyl-glucosamine	223238	187828.3	91177.48	2.07E+07	2.53E+07	2.49E+07	2.52E+07	3.31E+07	3.45E+07	2.84E+07	2.24E+07	1.81E+07
glutathione disulfide	3026546	2.48E+07	1.18E+07	1.86E+08	2.35E+08	1.89E+08	1.66E+08	1.87E+08	2.56E+08	2.03E+08	1.63E+08	1.30E+08
NAD+	209856.81	202735.84	3585.645	41730989	4.45E+07	4.22E+07	1.78E+07	5.73E+07	8.12E+07	9.92E+07	41807368	39341373.9
NADH	0	16990.53	5835.229	788896.4	896304.8	822376.6	624910.6	1177760	1362043	1337475	1044949	719245.9
NADP+	5090.327	387441.6	108237.8	2.08E+07	2.29E+07	2.18E+07	1.91E+07	2.35E+07	2.56E+07	2.51E+07	2.34E+07	1.95E+07
NADPH	0	118357.7	21496.31	1995496	2102504	2622074	2841777	3579267	3201313	2911559	2931554	2510841
coenzyme A	452.4499	113045.5	73545.94	411614.2	314908.8	502680.9	499442.3	683481.5	384539.4	331373.1	560940.2	638727
FAD	0	0	1168.564	861921.2	1019632	984034.3	831946.2	1035425	1123733	1084749	984084.5	718230.6
acetyl-CoA	0	76997.1	11205.69	1037411	1355340	2249565	1856437	2357224	1815722	1267818	1265589	1122984
succinyl-CoA/methylmalonyl-CoA	551.9045	13420.67	1519.778	56460.3	83196.52	116389.6	116568.7	155819.3	131675.5	59798.26	76172.91	57970.17
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
pyruvate	C3H4O3	C00022	8.67
lactate	C3H6O3	C00186|C00256|C01432	7.28
4-aminobutyrate	C4H9NO2	C00334	4
serine	C3H7NO3	C00065	1.14
glycerate	C3H6O4	C00258	6.35
proline	C5H9NO2	C00148	1.27
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
DL-Pipecolic Acid	C6H11NO2	C00408	1.2
hydroxyproline/Aminolevulinate	C5H9NO3	C01157	1.15
N-Acetyl-L-alanine	C5H9NO3	C01073	8.51
leucine	C6H13NO2	C00123	2.6
isoleucine	C6H13NO2		2.22
asparagine	C4H8N2O3	C00152	1.15
aspartate	C4H7NO4	C00049	4.28
malate	C4H6O5	C00149|C00497|C00711	12.7
adenine	C5H5N5	C00147	3.5
hypoxanthine	C5H4N4O	C00262	1.18
p-aminobenzoate	C7H7NO2	C00568	8.7
a-ketoglutarate	C5H6O5	C00026	13.13
glutamine	C5H10N2O3	C00064	1.17
lysine	C6H14N2O2	C00047	0.85
glutamate	C5H9NO4	C00025	3.26
2-Hydroxy-2-methylbutanedioic acid	C5H8O5		12.06
methionine	C5H11NO2S	C00073	1.77
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
Hexose	C6H12O6		1.13
tyrosine	C9H11NO3	C00082	2
3-phospho-serine	C3H8NO6P	C01005	8.2
3-phosphoglycerate	C3H7O7P	C00197	13.58
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
pantothenate	C9H17NO5	C00864	10.69
Ser-Asp (SD)	C7H12N2O6		4.08
prephenate	C10H10O6	C00251	13.87
ribulose-5-phosphate	C5H11O8P		7.81
ribose-phosphate	C5H11O8P	C00117	6
Ribose-5-phosphate	C5H11O8P		6.94
Pro-Asp (PD)	C9H14N2O5		4.68
Val-Asp (VD)	C9H16N2O5		6.33
cytidine	C9H13N3O5	C00475	1.2
Pro-Glu (PE)	C10H16N2O5		4.55
fructose-6-phosphate	C6H13O9P	C00085	7.98
thiamine	C12H16N4OS	C00378	1.55
2_3-Diphosphoglyceric acid	C3H8O10P2	C01159	14.68
6-phospho-D-gluconate	C6H13O10P	C00345	13.38
xanthosine	C10H12N4O6	C01762	7.77
D-sedoheptulose-1/7-phosphate	C7H15O10P	C00281|C05382|C06222	7.29
L-arginino-succinate	C10H18N4O6	C03406	3.25
S-methyl-5'-thioadenosine	C11H15N5O3S	C00170	11.6
4-phosphopantothenate	C9H18NO8P	C03492	13.94
N-acetyl-glucosamine-1/6-phosphate	C8H16NO9P	C04256|C00357	7.3
cCMP	C9H12N3O7P		4.91
dCMP	C9H14N3O7P	C00239	9.8
glutathione	C10H17N3O6S	C00051	8.02
Octulose 8/1P	C8H17O11P		6
dTMP	C10H15N2O8P	C00364	11.27
CMP	C9H14N3O8P	C00055	8.61
UMP	C9H13N2O9P	C00105	10.32
dAMP	C10H14N5O6P	C00360	12
Asp-Leu-Ser (DLS)	C13H23N3O7		11.46
Ser-Asp-Leu (SDL)	C13H23N3O7		11.22
dGMP/AMP	C10H14N5O7P	C00362	11
IMP	C10H13N4O8P	C00130	10.5
4-phosphopantetheine	C11H23N2O7PS	C01134	13.3
GMP	C10H14N5O8P	C06193	10.5
xanthosine-5-phosphate	C10H13N4O9P	C00655	12.7
orotidine-5'-phosphate	C10H13N2O11P	C01103	13.58
Sedoheptulose bisphosphate	C7H16O13P2		13.64
Pro-Glu-Glu (PEE)	C15H23N3O8		10.5
riboflavin	C17H20N4O6	C00255	12.56
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
dGDP/ADP	C10H15N5O10P2	C00008	14
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
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
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
METABOLITES_END
#END