#METABOLOMICS WORKBENCH taq5016_20211206_105629 DATATRACK_ID:2968 STUDY_ID:ST002078 ANALYSIS_ID:AN003387 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                   	Waters 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	MMV1091186_1	MMV1091186_2	MMV1091186_3	MMV1081413_1	MMV1081413_2	MMV1081413_3	Blank1	Blank2	Blank3	Halofuginone1	Halofuginone2	Halofuginone3	ND1	ND2	ND3	Pool1	Pool2	Pool3
Factors	Drug:MMV1091186	Drug:MMV1091186	Drug:MMV1091186	Drug:MMV1081413	Drug:MMV1081413	Drug:MMV1081413	Drug:Blank	Drug:Blank	Drug:Blank	Drug:Halofuginone	Drug:Halofuginone	Drug:Halofuginone	Drug:ND	Drug:ND	Drug:ND	Drug:Pool	Drug:Pool	Drug:Pool
aspartate (standard)	16266315	18573724	17066528	18032118	17383522	18143120	20497196	20933842	22580172	18729674	18454532	18635754	16432904	16806244	17740080	17415342	17975294	13619148
chlorpropamide	43111768	42062516	42000788	42733728	43387852	42590964	42147128	39844720	40957852	41767492	43117288	42809888	43370220	38941556	43623980	41374744	43431712	29808720
Phenol Red	17382186	18507458	17912966	15653492	15761431	15846788	0	0	0	15865254	16200757	16445302	17038302	16492593	19379244	17249674	17352662	11934399
alanine/sarcosine	1435009.75	1239915.38	1048328.5	1682537.88	1387547.38	979238.25	563967	348073.69	289528.31	854291.62	1183967.88	800161	1290640.88	1048736.25	1018303	935437.88	1335468.25	742831.31
lactate	854240640	934679680	961248064	864293504	796008896	835529984	165376576	130671424	214596320	653563520	558076672	682499776	531444032	713805696	757547328	713392512	805710976	711792192
4-aminobutyrate	12992531	15252003	13905419	12769517	12944894	12378451	323069.12	617916.62	424281.84	10970272	12554043	12430493	14411000	14687979	15623556	14642132	15045235	10312517
serine	4607864	4828208.5	4964525.5	4866348	4537379.5	4709584	2426660.75	1461833.62	1177475.25	4618062	4302056	4836557.5	4427498.5	4726340.5	4486291.5	4710113.5	4704434.5	3581060.5
proline	19652392	17164014	13350887	15696333	13278905	20764644	3679435	3036026.5	4962691.5	23661838	13792792	19481072	16391709	16812330	15101578	21856302	16253791	13655360
fumarate	2645171.5	3192394.5	3122152	2960167.75	2367537.5	2689367.75	461099.44	181973.3	267781.28	2012675.88	2018311.75	2270046.25	2984160.25	3239330.5	3488735	2744459	2430276	1926745.62
maleic acid	18535836	20280566	20018608	15501717	17044156	16632423	1216572.12	1303210.5	981964.38	13579971	13959093	13370923	17185060	18867982	19774946	16160330	16700836	13490232
valine	27356034	29919852	27910772	26690424	25161610	26242490	1406141.12	727312.5	617559.5	22885024	21491240	24942384	24423614	25172710	26181464	25509000	24725788	14552438
succinate/Methylmalonic acid	72143840	82235664	78428416	72242368	76332720	72279592	19215978	24264556	22836550	67983840	71917624	72389768	76471704	83507384	78006704	74937128	78454280	67089416
threonine/homoserine	4466728.5	4787545	4729353	4886156.5	4083056.75	4363239.5	883677.5	402740.06	358911.59	4517744.5	3814710	4495080.5	4841565	4491511.5	4806597.5	4095995	4629928	3785233.75
nicotinate	1033748.62	1241981.62	1052695.75	957425.38	1174632.88	1239573.88	26087.38	213975.86	189855.78	877783.88	1004427.5	1003098.88	726184.94	819449.25	945336.06	786769.31	1057674.75	771139.5
thymine	66678.9	52877.05	53468.33	78207	63048.3	61260.02	40791.39	35823.95	27932.88	63572.86	42889.18	73800.95	75712.97	58889.13	79258.66	83406.74	68179.41	84201.89
Pyroglutamic acid	36705604	30751904	41100744	33873988	33275170	35373120	6960841.5	16547840	13059485	34603320	28261984	31365920	28453628	45796288	38670804	39441024	40023908	25292034
DL-Pipecolic Acid	8958375	10303369	10921500	14086973	15002175	14274966	455480.28	613292.19	374535.34	11022098	12274024	12746861	7741517	8464876	9409759	11007632	10747343	5718195
hydroxyproline/Aminolevulinate	4247130	4418759.5	4386248	4565494.5	4066548	4125167	169486.55	434428.12	104786.99	4020257.25	3904922.5	4499644.5	4160300.25	4139709.5	4494893.5	4272760.5	4369882	3728468
N-Acetyl-L-alanine	4313712.5	4781036.5	4217310.5	4473056	4848336	4845080	695793.81	238591	267075.62	3932196.75	3695066.5	4028639.75	3829086.75	3973443.5	4523222	3885354	4683623.5	3681098.25
isoleucine	53117132	61730408	60190528	55547116	52538488	60650260	2842384.75	1742797.62	1664996	54238556	54508908	51013212	48438504	54987952	54531680	53099692	55411696	38701444
leucine	86920400	105303040	99217280	90380704	85269976	89850736	1574425	1713746.38	1140183	82034488	83358360	81997664	83176408	88585704	94893480	83751312	88128448	70872928
asparagine	9434475	9659085	10576401	10608995	9384073	9907053	239480.59	98689.9	73851.71	9949119	8924554	10228946	8536371	8264735	9411286	9652216	9583650	7170908
ornithine	789539.07	924042.53	538811.72	345024.31	222109.47	1134292.59	483705.44	189463.77	61828.07	259303.93	1110933.61	321488.36	535442.24	901995.89	838085.72	1070963.95	208591.06	628630.05
aspartate	112848256	131058808	131800536	165316752	157765072	159480064	1662074.25	625290.75	756797.12	146323600	143844256	145986880	115355328	119777184	126451216	124483456	126216928	97179880
malate	312369088	354733760	326912256	266334448	278303712	279091424	9100750	9789357	9190928	226647808	226328416	230102384	294717152	333847264	333618432	272575904	279414464	228176576
hypoxanthine	23173984	27774184	25806222	24416740	25349266	24858064	75786.51	87413.44	26747.11	24848286	26561730	26785296	22804282	26698164	28143902	24450672	24199162	18379532
a-ketoglutarate	20134244	21562200	22032722	14593415	15429128	15982491	419293.84	414520.91	470629.34	12709624	13894417	14104043	25095228	26863856	31770692	19644864	20448224	14237244
glutamine	41845148	46372988	46691836	45327020	34332024	44447264	468406.94	127401.05	106338.73	44000468	34197528	45100464	40156816	38664360	43889728	40806860	42929444	34843260
lysine	3027927.5	3314562.75	3449675.75	4550166.5	2975626.75	4553255.5	449229.12	257178.17	285068.5	3724901.75	3558691.25	3931994.75	2785935.25	2384635	3310558.5	3425494.5	3790921.5	3141758.75
glutamate	528097856	621083968	572950208	489795296	524239232	490531104	1636264.75	388011.41	251815.11	432966016	493589376	502348576	586487104	595100160	649497088	582245696	590904320	388597888
methionine	10295931	11093139	11130191	10054762	10568733	10848118	57794.77	13885.39	9424.51	9775160	9857763	10546409	10236751	9978223	10787711	10896907	9979420	8175083
ribose	1484071.63	1617351.43	1573282.75	1499522.16	1572625.38	1655776.38	82827.72	155203.68	127368.35	1434950.75	1218911.72	1417967.44	1497471.69	1414592.88	1356475.13	1584217.87	1266322.22	1198762.28
guanine	1581612.13	1804521.31	1911556.28	1535595.84	1425841.87	1542711.06	1390.53	1184.85	1011.6	1238496.16	1209746.44	1296633.5	1286993.53	1270078.44	1354299.19	1542783.81	1621688.06	1157037.84
dihydroorotate	2479584.5	2429618	2503213.25	1691242.38	1782346.12	1655704.12	8163.65	27496.95	42531.55	1372602.75	1286601.25	1278164.5	3356410.5	2893793.25	3187736.25	14297640	16541253	11025270
phenylalanine	51290600	55622912	52980896	45536108	46324660	54184592	983050.62	542434.75	364242.94	45083344	47011312	46223176	50836124	46940680	55665348	52443956	50225784	40167304
phosphoenolpyruvate	8271765.75	9236267	8678859.38	10775177.38	11302556.44	10115720.31	77345.35	60909.91	52089.09	11041197.56	11912432.62	12654679.62	10235255	9913464.88	11139462.62	10718085.5	10732334.5	7410200.19
D-glyceraldehdye-3-phosphate	2500333.75	2598178.75	2321847.25	2159155.25	2885492.5	2396584.5	16832.23	10033.7	10697.66	2835723.75	2755683	2835400	3070963	3228524.75	3436941.25	2471869	2931549	2095881.88
sn-glycerol-3-phosphate	65095488	78506560	72421424	73950664	73805704	72548768	1270775.5	2068308.12	2461110.25	73219320	76343720	79358952	74215384	78744424	83581120	70367584	80523896	59424692
N-acetyl-L-ornithine	458462.41	497259.25	454755.72	196966.94	233196.58	209794.28	8903.41	2703.17	3057.85	209727.17	202037.03	200251.52	497494.22	487844.06	463699.03	365500.34	327794.25	230696.16
arginine	3229539.5	3687310.25	3624198.75	4206522.5	4327830.5	4667813	1674949.75	572390.38	549341.81	3746797.5	4317527	4228451.5	3402188.25	3861158.25	3737005.75	3971081	4009384.75	3023987.75
acetyl-aspartate	382975.16	397088.09	363458.03	377432.31	392784.62	392829.91	213353.48	203303.59	191550.73	384944.94	375553.16	377719.38	370238.62	396161.38	410333.53	370087.31	373284.47	358242.94
N-carbamoyl-L-aspartate	62553488	69923984	68769680	41059816	42230208	41637468	83460.47	41856.15	88616.08	29357998	29149906	29606580	64656536	68352264	74629112	192214272	202832736	151321456
Pyrophosphate	3616878	5270314	3268099.25	2563256.75	2842612.5	3019862	189784.8	265601.56	273816	2275972	2635910.25	2582999.25	3085540.5	3768608.25	3466954.75	2667049.5	3682431.75	2869706
glucono-lactone	3902471.25	4059284	4723980.5	3935662.5	4473695	3678089.25	1512967.88	553070.56	213910.8	4815181	4464581	4765352.5	4654906	5370158.5	4694200.5	4398856.5	4287372	3545700
Hexose	38445188	41239764	42344460	43073364	41176080	44329080	416647.66	232743.81	359844.09	42286000	43413256	46227444	39761940	39445112	42440164	41453960	41510276	36548828
tyrosine	27033742	29902030	29718984	26431634	27617728	27761852	642473.56	312610.44	191485.45	26690698	27113802	27998444	26527882	26432362	28956208	25841392	27079102	18959526
4-Pyridoxic acid	1107662.88	1299141.38	1135574.88	1133759.62	1172659	1026033.88	127685.7	245218.36	146726.91	984697.38	1320302.62	1228075.88	985150.62	1153301	1166354	1028361.62	1330931	864767.44
3-phospho-serine	5980773	6725203.5	6331798.5	5670455.5	5853034	5783633.5	705.46	955.43	743.4	5714881	5662103.5	5599657.5	6494184.5	6180274	7025244	6111190.5	6140516	4207309
3-phosphoglycerate	43587072	50744192	47349260	56591256	58491364	58941812	0	0	0	58945272	62786400	63155216	54569300	52607040	57997888	57031400	58690972	39055600
N-acetyl-glutamine	175493.98	192757.16	170270.05	157341.89	193554.09	179981.98	8524.17	7227.57	6443.06	161132.38	163025.53	157970.23	213393.38	198071.47	179780.5	172310.58	170943.69	116270.23
Acetyllysine	364674.31	437043.44	439201.75	248352.28	244485.33	240161.06	30478.54	18016.75	15209.41	233758.47	168953.75	238305.38	360497.16	289146.62	383613.91	353340.62	309969.16	147673.2
N-acetyl-glutamate	1600560.88	1718736.62	1604774.5	1727335.88	1796977.12	1775889.88	55929.1	77609.66	112284.41	1609581	1691523.25	1576431.88	1567226.38	1600618.88	1714569	1625931	1650043.62	1367496.5
citrate/isocitrate	10734969	15900647	16048697	13050602	16281752	16081000	2587053.75	2628502.25	2582084.75	9670479	11103940	12525904	10645076	10300451	15064891	13219243	14420307	9022979
D-gluconate	7183481.94	8512228.66	8737457.38	12792532.25	9043249.66	9304389.72	272600.19	15144.39	34013.97	8146073.88	9565483.62	9974763.56	9069295.34	5019072.91	10428945.56	8911875.81	9571430.81	8970741.55
tryptophan	9793887	10634343	10395116	9327799	9555425	9908884	219401.52	106339.93	52054.52	9287121	9560579	9495437	9361882	9733536	10461664	9946295	10167635	7332128.5
Xanthurenic acid	92106.98	184009.27	146245.84	165589.17	161427.95	217535.3	3689.7	1878.08	4443.16	111056.88	75404.33	95342.36	65054.36	47270.41	108517.3	134512.45	117226.59	116319.8
D-glucarate	93862.61	103644.94	138768.03	92381.17	101215.08	98125.6	54615.19	16244.84	8206.9	103645.25	102430.38	90753.65	87294.92	95615.41	94725.41	106673.49	103461.3	87872.45
Ser-Asp (SD)	1217481.62	1545684.38	1361438.38	704835.62	716334	684403.38	1872.3	1322.37	0	709753.81	789441.19	749004.25	1632403.12	1679205.5	1763239.5	1191349.12	1285624.62	696461.12
ribose-phosphate	5472567.5	6818161.5	5791858.5	5389096	5844955.5	5967601	12384.37	8820.61	2959.03	4962892	5312675	5557533.5	5549768	6248942.5	6625852	5435938.5	6247924	4685279
Ribose-5-phosphate	10387269.5	12339830	11317733.25	10799911	12326498	11699401	0	0	3115.38	10565628	11419262	11220266	10513967	11857715	13354924.5	10806089	11850623.5	8507723.25
ribulose-5-phosphate	1324759.62	1574129.12	1463839	1290107.25	1395620.12	1366271.25	0	1409.09	0	1293006.75	1262481.75	1323662.38	1174868.62	1147806.75	1351644.62	1241682.88	1359440.12	942400.69
Pro-Asp (PD)	34993272	41145460	36754640	24224926	23799758	24296626	0	0	1373.36	23250616	22009684	22112522	38885892	40665540	41499492	32501482	33163338	24869976
Val-Asp (VD)	2196239.17	2209036.02	2133529.89	1242092.91	1192310.69	1181569.23	14852.01	4430.93	4379.83	1144074.58	947914.66	1114910.19	2492386.77	2228084.41	2163723.33	1843404.08	1830699.19	1357460.53
Cystine	122665.05	32595.64	139826.59	20347.19	35136.25	66909.06	6300.08	4102.44	3601.49	19243.26	47555.66	62754.82	45141.55	32789.38	101329.49	89577.99	74061.97	44959.42
cytidine	50741676	57103724	52443972	77650680	79490192	72120600	37271.82	22800.94	9049.62	82559040	79892624	83452248	49127996	55899164	51762272	61342784	65172328	71688128
Pro-Glu (PE)	4289470.5	4917422	4513787	2511925	2433642.25	2507261.75	3491	1365.18	1069.47	2512345.5	2273001	2221949	4591975	4609274.5	4825391.5	3569673	3712326.5	2803306
Leu-Asp (LD)	42018.34	75886.1	66547.79	47813.51	47933.44	49819	3654.65	6068.66	3471.14	30569.78	37863.11	24662.8	70889.06	64286.49	67220.71	50393.89	59908.12	37069.01
fructose-6-phosphate	7303597.5	7703246	7552889	7432184	6529918	6863103	2089.66	2491.67	2150.99	7177150.5	7084030.5	7384998.5	7742614	7363697	8238498.5	7421347	7842410	5618149
hexose-phosphate	32198342	32407012	31855568	27448212	26502762	28559810	4169.19	1939.19	2223.28	29880308	22123858	31952494	39164632	32381112	24197634	30723186	22313684	19000058
thiamine	1226570.5	1344083.38	1133253.12	1070649.12	1598954.88	1529581	0	4923.55	1654.1	1534583.25	1514233.62	1569827	1100831.12	1129634.62	1205959	1049754.75	1435192.12	792253.25
2_3-Diphosphoglyceric acid	181850032	202781152	193634512	229118272	235822272	229323072	201764.33	412202.56	372714.84	261323120	280521920	280682592	198480576	191716624	222377104	225127152	222537648	156472672
6-phospho-D-gluconate	19541146	21069154	21275602	15507340	16442994	15822570	0	0	0	11222033	11123926	11755796	20649290	20532340	24470860	17104638	17125590	10662026
xanthosine	79720.42	118666.18	84297.04	99270.8	86034.32	75318.34	0	0	0	89407.73	106579.78	73551.53	133149.61	130635.8	96076.62	103684.43	108090.59	90665.73
D-sedoheptulose-1/7-phosphate	5456965	6414118.5	6469995.5	6854250	6605626.5	7002779.5	1790.79	1461.77	0	5238886.5	5429581	5760257	4034146.25	4224025.5	4890287.5	5434654	5692356.5	4186035.75
L-arginino-succinate	156127.77	187108.14	178135	146368.58	166319.75	166460.55	0	0	0	131757.89	161648.66	155334.58	135161.22	153216.19	160278.8	146640.92	147344.47	95733.65
4-phosphopantothenate	15313699	17340034	16032104	14438577	15670952	14412347	0	2211.33	0	14400871	14711275	15405485	15402280	15216722	16917930	14153933	15331106	10802885
N-acetyl-glucosamine-1/6-phosphate	387891.56	497278.03	407869.56	320957.69	357630.31	313338.22	0	1311.9	0	338000.84	336603.66	353888.47	436505.41	445313.31	476142.75	456567.41	481235.97	317468.06
dCMP	532293.19	602940.38	651977.12	626940.31	661888.94	645384.62	9344.04	9176.12	7939.38	412267.44	427218.94	456916.34	511858.44	503597.22	602754.25	537793.31	558107.62	358702.84
glutathione	88483816	80322400	94191256	85665224	113684464	93351464	23796.3	51728.3	41394.77	104883024	120993752	111584920	150186656	130909456	162783376	118839480	114336016	80059928
Octulose 8/1P	1126753.5	1196198.88	1180927.5	1085630.5	1197625	1113867	0	1228.73	1449.1	1269584.5	1319555.12	1245153.75	1043042.88	1102632.75	1234017	1113638.5	1244858.12	831691.19
dTMP	109190.96	143161.75	139189.36	158204.92	163630.38	174281.19	0	0	0	139105.02	137152.89	135929.12	80002.27	79581.59	84560.45	106972.3	111306.75	72438.7
CMP	1964694	2248647	2304309.75	4231005.5	4931666	4004814.75	0	0	0	6454631.5	6349632.5	6044442.5	2927644.5	2733229.75	3188049.5	3415422.25	3602870.5	2395425.75
UMP	9120718	10711497	10486838	13591340	16415112	13424574	0	0	0	18936704	18192840	17819130	13168975	12901940	14352872	11931630	12118902	8598728
cyclic-AMP	114085.81	131923.19	123895.24	71482.09	86494.35	73521.13	0	0	0	76691.45	78932.84	71986.21	119625.08	121607.89	131338.89	99734.01	105259.05	78104.24
dAMP	125593.34	116386.03	135595.25	158398.59	170997.91	155131.72	0	0	0	157864.3	172164.23	181858.36	83357.01	77830.42	90854.05	133906.23	131471.97	88336.66
Asp-Leu-Ser (DLS)	2985671.19	3321733.79	3033729.85	1640503.52	1639484.26	1541548.5	5876.26	6260.95	13890.08	1666845.86	1630665.72	1608913.45	3258852.23	3363686.14	3586276.33	2410488.83	2598895.34	1792640.55
4-phosphopantetheine	38681.99	47716.02	48586.4	34834.14	51753.42	40204.05	0	0	0	44008.6	43693.43	46391.55	43136.38	48427.51	51037.1	44634.12	43994.83	29484.51
GMP	3869399.5	4486974.5	4466092	5297071.5	5957122	4832404	0	0	0	5704989	5709922.5	5554819.5	6111419	5774697	6829947	5632384.5	5902540	4069372
xanthosine-5-phosphate	985699.94	1075164.62	1007499.5	710205.94	717809	693337.81	0	0	0	495417.12	522907.34	598207.44	692752.94	732817.25	841573.12	702259.38	711582.69	496065.06
Sedoheptulose bisphosphate	1972829	2327727	2111833	2032253.62	2153230.75	2077161.62	0	0	0	2210743.25	2386120.25	2423898.25	2108998.5	2164315.75	2548357.5	2212022.75	2355969	1527010.5
Pro-Glu-Glu (PEE)	2670733	3080307.25	2778657.75	1340725.5	1439312.62	1314551.38	0	0	0	1154868.12	1113653	1095071.75	2961845	2880249.25	3119010.5	2118676.75	2149131.5	1580573.88
Asp-Leu-His (DLH)	3288904.25	3641102.25	3394566	1713739.25	1910960	1705238.75	0	0	0	1552180.88	1653762.12	1447326.25	4166960.5	3904499.25	4577870	2990730.75	3039946.25	2193074.75
S-adenosyl-L-homocysteine	5550067.5	6434651.5	5872861.5	5617666.5	5463966	5234844.5	1641.96	0	0	4992640	5150837	4895602	5431098.5	5820539	6343739	5668587	5762785	4513356
dCDP	259846.42	273642.28	293271.22	265830	312783.31	325824.72	0	0	0	175401.16	185161.86	194925.25	130564.46	96396	197354.23	214752.42	216780.5	126714.67
5-phosphoribosyl-1-pyrophosphate	3823915.75	3293533.5	5028650.5	1629382.62	1298798.25	1287395.62	0	0	0	1964585.75	1982621	1864933.25	5713242.5	3021315.25	6858566	4517388.5	2536889.5	1244185.62
Octulose Bisphosphate	817331.25	866958.25	851046	909012.06	945636.5	857233.25	0	0	0	838547.62	932357.19	1002286.88	750970.44	765285.38	913632.25	799772.56	912036.5	615345.62
dTDP	1009086.06	1278382.62	1226518.38	1392080.5	1528952.38	1536536.38	1901.41	3136.56	0	1521313.25	1447424.25	1531906	733540.19	708859.25	852292.94	1068602.75	1068215.5	764295.56
CDP	1479967.12	1747003.75	1905173.88	2671404.5	2748933.25	3040092.75	55240.09	99253.87	62962.93	2348853.75	2450091.75	2461481	904458.56	915063.88	1093379.38	1533969.25	1710354.38	1119737
UDP	6625539.5	8250320.5	8520643	9831796	9863964	10429006	2952.22	0	3273.28	8558213	8364587.5	8210538.5	4554601	4447142	5230123	6558233.5	6808895.5	4585059.5
Thiamine pyrophosphate	1375184.12	1886815.38	1274331.62	1365891.75	1286888.88	1281757.25	0	0	0	1249145.25	1148272.75	1215223.75	1419242.75	1440099.12	1502819.62	1224557.38	1374454.12	1149348.12
dGDP/ADP	38474872	46686072	45317732	42002348	44811948	45500508	0	7137.57	5250.02	38704492	39431376	40177372	32479758	31935738	37407872	39908892	40109364	29419506
IDP	81544.93	106897.53	81601.47	51552.79	78633.83	35247.54	0	0	0	80893.72	73721.52	104635.17	70555.03	94098.48	87990.56	64470.79	97605.22	30753.62
folate	1055833.62	1243554.75	1199409.12	1177320.62	1150042.12	1164590	0	0	0	1237380.5	1172949.12	1267072.25	1191748	1166233.5	1321401.25	1185575.62	1223362.62	867150.25
GDP	2597347.25	3147952.75	3313416.25	3389930.25	3253007.75	3538348	0	0	0	2718510.75	2651374	2573451.25	1904728	1918815.5	2282380	2782492.25	2864320.25	2035493.38
CDP-ethanolamine	31232028	34793288	31767008	33969044	34286248	32020108	0	0	0	47110240	46397684	44557136	34603568	32338934	36186828	35013496	35128304	26159544
FMN	56815.59	69071.84	51132.71	52784.55	58356.04	58362.67	0	0	0	39441.17	45874	60904.75	57782.32	61456.95	51541.11	61180.22	51798.16	36974.11
dCTP	7278998	7310574	7528003	6803127.5	6813347.5	6637847.5	0	2425.68	1023	5524150	5848512	6093489	7106266	7262548	8084642.5	7160218	7106959.5	4713418.5
dUTP	35591.04	66600.72	35741.4	29833.26	30795.3	22390.07	0	0	0	18559.85	25833.57	36230.7	31596.72	42981.83	39012.15	34088.77	44643.22	25715.35
Pro-Val-Asn-Phe (PVNF)	1601973.38	1874499.5	1700066.5	846504.88	951798.81	950495.88	0	0	0	849745.06	793923.06	760849.44	1743680.88	1795362.62	1880037.5	1266815.62	1336384.62	943332.38
dTTP	13612147	14857957	14065575	15487658	15173849	14105100	1004.27	920.52	1039.67	17958172	18407014	18805712	14344529	13401255	16127768	14024667	14003567	9232992
CTP	32417624	34150292	35149352	47779528	48292440	46657060	21172.74	44267.73	33982.01	52204016	56482784	57939908	33683704	31858798	37596796	38435984	39936144	25983542
UTP	117838552	126421152	121034088	126209040	124133360	121702352	54494.79	92284.67	69368.02	137581024	142344944	145199472	126431176	117922032	137520704	115339936	111363232	81600840
His-Val-Asp-Asp (HVDD)	1309893.88	1562048	1385576.88	672591.94	787837	726256.88	0	0	0	529147	544297	577316.94	1343356.5	1448030.5	1504666.12	901375.12	1060067	728123.25
CDP-choline	552982.25	579487.31	524656.38	459696.84	502419.88	500637.47	0	0	0	555167.31	614718.12	570772.44	596556.25	528946.31	620427	506377.34	546704.44	414591.91
dATP	6779745.5	7409664.5	7101471.5	7674696.5	7742529.5	7096156	6277.78	9017.55	5135.56	9316084	9666267	9589823	7758188.5	7162025	8465136	8791593	8781611	6073837
Pro-Glu-Glu-Lys (PEEK)	354231.06	416462.78	347373.41	191962.12	192661.09	180400.33	0	0	0	165059.02	165286.47	171171.33	428163	444549.31	454858.25	281424	288579.66	188821.92
dGTP/ATP	408537536	452562880	420170464	398843488	398353184	382893152	915116.94	1179851.38	984822.19	419050656	430525440	440501664	456877088	437501024	506315072	455340896	455049760	319711328
GTP	33109140	36039404	35185216	34394060	33792828	33528172	106753.09	142101.22	110203.98	33581736	36226144	36655232	36363924	34848572	40469516	37218148	37942360	25685288
UDP-D-glucose	31634768	34513276	32869740	33566752	33607432	32883376	0	0	0	35671560	36452712	36509904	31352546	31976666	35813868	33207164	34733980	23370494
UDP-D-glucuronate	1794602.25	1922224.5	1939201.62	1926121.88	2045492.62	1879418.62	0	0	0	2115746.5	2250357.75	2242407.25	1993818.75	1894095.5	2172566.75	1930826.38	2097866.75	1286942.62
ADP-D-glucose	524391.06	558012.25	522905.34	473348.22	519823.78	478133.31	0	0	0	551276.62	567360.5	588526.56	489413.19	531052.56	596082.19	482954.56	537504.06	347194.91
UDP-N-acetyl-glucosamine	18727596	20316930	19367628	22028604	22283622	21767354	0	0	0	24144746	24519002	24428096	18324782	18947292	21020282	20310694	21228838	14113021
glutathione disulfide	135418304	152429360	139776896	155044960	148533824	145987456	4955.78	7720.94	22096.79	159751744	148732224	158040640	121484600	130694984	136984272	138014832	139160624	106381168
NAD+	120891256	127410048	124730136	123658272	127747376	118469584	0	1258.12	0	129318944	130579960	133881496	122077144	125606344	132444760	127863984	129683688	95222888
NADH	265274.88	266883.66	278814.09	393045.78	238941.77	269758.62	0	0	0	263517.25	312756.66	314096.94	387250.16	321444.47	284650.53	358642.53	299264.25	175886.66
Val-Asp-Pro-Val-Asn-Phe (VDPVNF)	265233.06	301552.81	259771.8	121624.63	113488.2	109563	0	0	801.45	125683.1	110291.65	113555.07	305478.09	268849.06	312756.44	193301.55	207820.91	137399.34
NADP+	14830532	15707880	14651037	14427308	15355172	13927327	0	0	0	16558679	17122812	17066234	15326691	15399410	17098016	15249151	16156027	10670907
NADPH	3183875.75	3123841.75	3190311.75	4023340.75	3093173.5	3243344	0	0	0	3394226.25	3756549.75	3749550	4631366	3720848.75	4073409.5	4069976.75	3663705.25	2616638.5
coenzyme A	125265.64	118094.15	114371.59	90599.27	127695.86	124001.32	0	0	697.17	88648.41	116062.94	102428.7	165576.53	168776.91	156755.62	107237.39	135157.16	115045.4
FAD	717902.5	783036.5	730999.25	698984.31	734019.75	672628.44	0	0	0	736126.25	719945.81	752982.38	759443	695492.75	847960.06	773704.5	757352.19	552376.56
acetyl-CoA	1326626.25	1396612.62	1354922.88	1270451.75	1425750.75	1276516.12	0	0	0	1278384.25	1301848.12	1401190.88	1450963.12	1187560.62	1488878.38	1345040	1257011.75	821701.38
succinyl-CoA/methylmalonyl-CoA	169545.67	164592.39	206023.67	145414.05	148865.38	136467.02	0	0	0	129781.82	160506.53	168338.8	205700.53	155073.36	211606.8	193549.73	157437.84	88973.62
Decanoyl-CoA	473246.62	604593.5	566252.94	898155.19	698611.19	702706.81	0	0	0	598967.12	694289.94	717207.38	587614.69	612643.25	704227.88	637015.62	604715.06	437255.22
Myristoyl/tetradecanoyl-CoA	127746.65	126146.67	133051.72	140293.44	89731.91	96405.35	0	0	0	130238.43	115855.47	134862.36	92634.23	74733.2	113430.28	110217.27	113898.41	87479.61
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
thymine	C5H6N2O2	C00178	2.6
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
a-ketoglutarate	C5H6O5	C00026	13.13
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
dihydroorotate	C5H6N2O4	C00337	6.9
phenylalanine	C9H11NO2	C00079	4.37
phosphoenolpyruvate	C3H5O6P	C00074	13.83
D-glyceraldehdye-3-phosphate	C3H7O6P	C00111|C00661	7.35
sn-glycerol-3-phosphate	C3H9O6P	C00093	7.3
N-acetyl-L-ornithine	C7H14N2O3	C00437	1.21
arginine	C6H14N4O2	C00062	0.87
acetyl-aspartate	C6H9NO5		13
N-carbamoyl-L-aspartate	C5H8N2O5	C00438	12.25
Pyrophosphate	P2H4O7	C00013	13.87
glucono-lactone	C6H10O6	C00198	6.9
Hexose	C6H12O6		1.13
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
Xanthurenic acid	C10H7NO4	C02470	14.14
D-glucarate	C6H10O8	C00767	13
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
fructose-6-phosphate	C6H13O9P	C00085	7.98
hexose-phosphate	C6H13O9P	C00085	7
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
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
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
Asp-Leu-Ser (DLS)	C13H23N3O7		11.46
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
dUTP	C9H15N2O14P3	C00460	14.81
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
Decanoyl-CoA	C31H54N7O17P3S	C05274	19.35
Myristoyl/tetradecanoyl-CoA	C35H62N7O17P3S	C02593	21.8
METABOLITES_END
#END