#METABOLOMICS WORKBENCH spinelli_lab_20251113_081045 DATATRACK_ID:6684 STUDY_ID:ST004401 ANALYSIS_ID:AN007358 PROJECT_ID:PR002783
VERSION             	1
CREATED_ON             	November 26, 2025, 12:24 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolic Reprogramming during Human Neuron Differentiation Indicates
PR:PROJECT_TITLE                 	Glutaminase as a Key Determinant in Fragile X Syndrome
PR:PROJECT_SUMMARY               	Metabolic homeostasis gone awry is a contributor to, if not an underlying cause
PR:PROJECT_SUMMARY               	of, several neurologic disorders. Fragile X syndrome (FXS) is a
PR:PROJECT_SUMMARY               	neurodevelopmental disorder caused by a trinucleotide repeat expansion in FMR1
PR:PROJECT_SUMMARY               	and consequent loss of the encoded protein FMRP, which results in downstream
PR:PROJECT_SUMMARY               	molecular, neurologic, and mitochondrial deficits that are linked to cognitive
PR:PROJECT_SUMMARY               	impairment. In human postmortem brain, many metabolites and solute carrier
PR:PROJECT_SUMMARY               	proteins are coordinately dysregulated, which also occurs during differentiation
PR:PROJECT_SUMMARY               	of human iPSCs into excitatory neurons. Metabolic tracing in FXS neurons
PR:PROJECT_SUMMARY               	demonstrates a dearth of glutamine deamidation to glutamate, which reduces
PR:PROJECT_SUMMARY               	anaplerosis into the TCA cycle, potentially hindering bioenergetic and
PR:PROJECT_SUMMARY               	biosynthetic functions of mitochondria. Mechanistically, aberrant expression of
PR:PROJECT_SUMMARY               	glutaminase isoforms in FXS is responsible for reduced glutaminolysis, thereby
PR:PROJECT_SUMMARY               	altering glutamate levels which may contribute to FXS.
PR:INSTITUTE                     	UMass Chan Medical School
PR:LAST_NAME                     	UMass Chan
PR:FIRST_NAME                    	Spinelli Lab
PR:ADDRESS                       	55 Lake Avenue North, Worcester, Massachusetts, 01605, USA
PR:EMAIL                         	spinellilab@gmail.com
PR:PHONE                         	(508) 856-8989 ext. 68148
#STUDY
ST:STUDY_TITLE                   	Polar metabolomics on extracellular media of induced pluripotent stem cells
ST:STUDY_TITLE                   	(iPSC) derived forebrain excitatory neurons generated from a FXS and CRISPR
ST:STUDY_TITLE                   	edited isogenic control.
ST:STUDY_SUMMARY                 	To assess whether FMRP influences metabolism during neuron maturation, we
ST:STUDY_SUMMARY                 	differentiated isogenic lines into forebrain excitatory neurons and profiled
ST:STUDY_SUMMARY                 	extracellular metabolites at weeks 1. Polar metabolites during neuron
ST:STUDY_SUMMARY                 	differentiation revealed that amino acids, energy/nucleotide metabolism, and
ST:STUDY_SUMMARY                 	neurotransmitters were adversely affected in FXS culture media at this stage.
ST:INSTITUTE                     	UMass Chan Medical School
ST:LAST_NAME                     	UMass Chan
ST:FIRST_NAME                    	Spinelli Lab
ST:ADDRESS                       	55 Lake Avenue North, Worcester, Massachusetts, 01605, USA
ST:EMAIL                         	spinellilab@gmail.com
ST:PHONE                         	(508) 856-8989 ext. 68148
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:GENDER                        	Male
#FACTORS
#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           	-	iControl_w1_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_1	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_01
SUBJECT_SAMPLE_FACTORS           	-	iControl_w1_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_2	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_02
SUBJECT_SAMPLE_FACTORS           	-	iControl_w1_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_3	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_03
SUBJECT_SAMPLE_FACTORS           	-	iControl_w1_4	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_4	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_04
SUBJECT_SAMPLE_FACTORS           	-	iControl_w1_5	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_5	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_05
SUBJECT_SAMPLE_FACTORS           	-	iControl_w1_6	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_6	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_06
SUBJECT_SAMPLE_FACTORS           	-	FXS_w1_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_1	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_08
SUBJECT_SAMPLE_FACTORS           	-	FXS_w1_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_2	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_09
SUBJECT_SAMPLE_FACTORS           	-	FXS_w1_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_3	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_10
SUBJECT_SAMPLE_FACTORS           	-	FXS_w1_4	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_4	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_11
SUBJECT_SAMPLE_FACTORS           	-	FXS_w1_5	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_5	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_12
SUBJECT_SAMPLE_FACTORS           	-	FXS_w1_6	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_6	RAW_FILE_NAME(Raw_file_name)=2024_07_31_Sneha_13
#COLLECTION
CO:COLLECTION_SUMMARY            	iPSC lines were cultured on Matrigel coated plates in mTeSR™1 (Catalog #85850)
CO:COLLECTION_SUMMARY            	with 10uM ROCK inhibitor (Y-27632). Neural induction was performed using the
CO:COLLECTION_SUMMARY            	embryoid body formation protocol from StemCell technologies. Briefly cells were
CO:COLLECTION_SUMMARY            	plated on Matrigel coated AggreWell™800 wells in STEMdiff™ Neural Induction
CO:COLLECTION_SUMMARY            	Medium + SMADi and embryoid bodies were allowed to form for 13 days followed by
CO:COLLECTION_SUMMARY            	Rosette selection as per manufactures instructions. The rosettes were plated on
CO:COLLECTION_SUMMARY            	Poly-L-Ornithine (PLO)/ laminin coated plates for 3 days and then dissociated
CO:COLLECTION_SUMMARY            	into single cells and expanded as NPCs in STEMdiff™ Neural Progenitor Medium.
CO:COLLECTION_SUMMARY            	To generate neuron precursors, NPCs were cultured in STEMdiff™ Forebrain
CO:COLLECTION_SUMMARY            	Neuron Differentiation media (Catalog #08600) for 3 days on PLO/laminin plates
CO:COLLECTION_SUMMARY            	followed by replating at a density of 135,000 cells/cm2 in PLO/laminin plates in
CO:COLLECTION_SUMMARY            	STEMdiff™ Forebrain Neuron Maturation media (Catalog #08605) with Compound E
CO:COLLECTION_SUMMARY            	for 4 weeks.
CO:SAMPLE_TYPE                   	Media
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment other than standard culturing conditions and genotypes.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For media, 10ul of sample was added to 90ul of 80% methanol and vortexed for
SP:SAMPLEPREP_SUMMARY            	10mins before spinning to collect the supernatant containing extracted
SP:SAMPLEPREP_SUMMARY            	metabolites and vacuum dried. The extract was then resuspended in LC/MS grade
SP:SAMPLEPREP_SUMMARY            	water.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um)
CH:SOLVENT_A                     	100% water; 0.1% ammonium hydroxide; 20mM ammonium carbonate
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	20 min, 80% - 20% B; 0.5 min, 20% - 80% B; 7.5min, 80% B
CH:FLOW_RATE                     	0.15ml/min
CH:COLUMN_TEMPERATURE            	25
#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                   	The mass spectrometer had the spray voltage set to 4.0 kV, heated capillary to
MS:MS_COMMENTS                   	350°C, and the HESI probe at 30 °C. The sheath gas flow was set at 10 units,
MS:MS_COMMENTS                   	auxiliary gas at 1 units, and sweep gas flow at 1 unit. An additional scan
MS:MS_COMMENTS                   	between 220-700 m/z was used to enhance nucleotide detection in the negative
MS:MS_COMMENTS                   	mode as well with the maximum injection time set to 80 msec. Data acquired by
MS:MS_COMMENTS                   	Thermo Fisher's Xcalibur software and analyzed by their Tracefinder software.
MS:MS_COMMENTS                   	The raw files provided contain data from both positive and negative ion mode.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	log2FC(peak area)
MS_METABOLITE_DATA_START
Samples	iControl_w1_1	iControl_w1_2	iControl_w1_3	iControl_w1_4	iControl_w1_5	iControl_w1_6	FXS_w1_1	FXS_w1_2	FXS_w1_3	FXS_w1_4	FXS_w1_5	FXS_w1_6
Factors	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_4	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_5	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:iControl_w1_6	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_1	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_2	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_3	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_4	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_5	Sample source:Male Homo sapien iPSCs derived neurons | Genotype:FXS_w1_6
10-Hydroxydecanoic acid	15033.73169	48349.34074	50076.96203	60101.24433	51257.4259	9826.083025	12852.5644	-2153.694384	6337.715785	-2153.694384	10444.97605	26553.60101
2',3' cyclic AMP	13762234.75	12997044.48	15146143.32	12827044.66	10211279.99	10515860.44	8070758.064	5167748.618	8987339.692	7936088.45	7892748.591	6472673.238
2',3' cyclic CMP	5813.283481	1271.484361	2478.953769	6512.332494	7581.321291	34496.52981	22710.74754	12091.86806	17699.59082	7787.22139	28706.58878	31052.97418
2,3-Diaminopropionic acid	0	0	0	0	0	0	3435.43193	0	0	0	0	0
2',4'-Dihydroxyacetophenone	58875.62536	100869.9005	39202.84747	82321.66143	39202.69951	86402.51654	27849.31818	13882.15372	-6648.505442	40748.67689	75136.62262	13815.77512
2-Aminobenzenesulfonic acid	0	5079.655693	12266.02937	5263.504676	0	0	0	4972.563519	0	0	0	6332.414104
2-Deoxy-glucose	-556135.2861	315640.8087	-439454.5701	-790577.3119	-127036.1568	322184.8976	184681.2874	299065.9983	811290.582	1037916.882	-304845.7063	244359.8076
2-Hydroxy-4-(methylthio)butanoic acid	-6398.189823	6890.326577	-13624.72148	-3508.290838	-12781.13183	-3319.72193	8062.573451	3915.346757	10137.02589	2055.902673	-5938.424601	-966.9330645
2-Hydroxybutyric acid	390085.164	246283.5686	457287.2613	516695.902	605997.5357	694439.1844	575796.0539	456576.8805	526995.3432	754171.2348	-17788.72572	555904.5585
2-Hydroxyphenylacetic acid	58875.62536	100869.9005	39202.84747	82321.66143	39202.69951	86402.51654	27849.31818	13882.15372	-7942.315349	40748.67689	75136.62262	13815.77512
2-Keto-3-deoxy-D-gluconic acid	14386.41649	-85994.21867	-113549.6496	-113549.6496	-62435.76415	-9209.425171	-9507.080603	-20243.42743	35793.76903	-2379.041262	-75699.76638	-43615.45834
2-Methoxyestrone	0	1720.385977	2503.863892	1841.529769	0	7992.770676	0	0	0	2133.068725	1162.428406	0
2-Methylcitric acid	2789.181235	-6629.138659	19516.94336	-12051.57177	13523.71111	-4062.123543	-1198.834398	7912.187504	-857.637846	16712.55515	-8034.381181	-2065.008675
2-Methylglutaric acid	-2673887.152	-3231153.234	-3399931.153	-3066829.025	-1634844.573	-1037865.615	-1524861.341	-2050133.048	-180227.6656	-2711683.224	-2360968.417	-1684916.425
2-Oxoglutaric acid	14223.83436	225978.8902	-9122.95903	15163.78492	702276.5237	247402.8556	188544.9535	150638.476	39518.07453	355640.2111	580394.6147	510495.0982
2-Phosphoglyceric acid	0	0	0	0	0	0	0	0	3079.527208	0	0	0
2-Pyrocatechuic acid	9872.25898	17160.39842	-9849.233489	-19135.70612	-3503.892854	-8119.723305	12757.35014	681.2176599	4390.911092	30666.80917	-558.4297499	-1939.861321
3-(2-Hydroxyphenyl)propanoic acid	58225.6034	37884.87421	24730.93108	64980.21863	73700.58122	37143.10359	24841.81138	9136.309759	9849.274815	22349.19112	7951.652977	25974.53352
3,4-Dihydroxybenzeneacetic acid	75180.02318	-265.4288115	19134.72915	23150.75646	5742.863674	-12351.18737	2911.048696	34388.95544	-7582.912146	-4489.421954	-11879.22937	3328.137232
3,4-Dihydroxymandelic acid	-18786.95804	-5206.857738	-344.6747983	-9649.194532	-18074.9661	-9245.053197	1135.921143	-10272.07863	15700.63093	1240.291492	-12465.48066	14234.14196
3,4-Dihydroxyphenylglycol	-73005.68752	124702.7957	295802.9294	75116.59498	21651.99932	677821.2499	264324.6439	128028.3375	120002.1614	46512.97706	330915.0831	146662.5813
3',5' cyclic AMP	13762234.75	12997044.48	15146143.32	12827044.66	10211279.99	10515860.44	8070758.064	5167748.618	8987339.692	7936088.45	7892748.591	6472673.238
3',5' cyclic GMP	0	0	0	0	0	0	0	0	0	0	0	0
3-Amino-4-hydroxybenzoic acid	40262.53821	51880.40003	-45671.73286	-41881.61693	8805.192203	32501.18527	63090.01659	-8041.392709	-28732.54119	-15153.45657	36019.1575	-54473.74804
3-Dehydroshikimate	32554.83511	70011.86483	13512.06623	4325.005384	-3362.385969	48737.34833	-7178.364341	340.9118041	56056.51374	-3929.856717	4481.510737	57647.7171
3E-Methylglutaconic acid	455893.7884	445315.7097	345006.244	562302.2979	104573.0575	398623.2997	59341.37392	13044.99819	257602.6714	-337603.3852	-465135.01	-115746.0787
3-Hydroxybenzaldehyde	-322424.1584	-586377.205	-582297.4587	-1122327.767	-540818.663	-843378.624	-378946.7571	-840305.4002	-468072.0984	-358272.4119	666261.5921	-445144.5683
3-Hydroxybenzoic acid	26339.08143	-11483.20269	-105633.4262	95920.53734	64228.44716	-67982.09813	-33653.0011	25955.80855	-33798.96267	-48987.06522	-8602.225574	-24774.60548
3-Hydroxybenzyl alcohol	-141593.2382	-228084.7818	95933.49575	-27883.92102	42589.00091	-112622.8433	12852.25584	-152056.5212	-29334.5746	-152056.5212	2046.426973	31838.22924
3-Hydroxybutyric acid	-177988.872	-62161.53498	-10084.37494	-9480.278241	-177988.872	-69255.23987	48476.02132	-78585.47756	-33925.73623	-6684.761906	-66863.90709	-73124.16704
3-Hydroxymethylglutaric acid	-10361619.1	-9638182.128	-9002316.879	-9522763.479	-12413846.09	-10213238.21	-7699837.486	-8159338.874	-7618730.631	-8749028.346	-8383098.876	-8457164.449
3-Hydroxyphenylacetic acid	-109939.3957	-282427.5487	-312742.0752	-101909.7658	-62684.97416	-77287.0896	-71852.14788	-85517.51395	-20198.54064	59035.6442	-56969.70125	127975.7196
3-Mercaptopyruvic acid	0	0	0	0	0	0	0	0	0	0	0	0
3-Methoxytyrosine	49541.93562	-452503.1739	-165932.6456	174126.1477	-410079.1561	-78176.13789	105436.5413	-126102.8659	-97041.07414	81877.781	144266.3059	43245.51856
3-Methyl-2-oxovaleric acid	48172849.01	43872536.21	44849072.21	50628174.39	82804089.37	73581854.81	74634954.91	50919034.99	63821518.51	84084525.32	78760327.37	76275367.26
3-Methyloxindole	-60681.87057	-58669.37191	-44720.51469	-916.5239473	23377.50848	47341.42975	17482.13051	-6209.71554	13300.45204	-23335.80968	-18775.74296	-10913.29475
3-Phosphoglyceric acid	0	0	0	0	0	0	0	0	0	0	0	0
3-Sulfino-alanine	46405.44711	-118299.0483	229337.28	28650.35995	-142194.7212	-49579.74615	-94796.48078	29838.46514	239923.789	63485.67312	53423.20979	147847.999
4,5-Dihydroorotic acid	-31445.45651	-22135.08489	4082.936268	-20725.88984	-21280.50013	-19649.39604	12340.94064	-12389.43606	3779.292006	-13001.64751	1921.329876	-1813.097118
4-Hydroxybenzaldehyde	347487.2544	574958.8239	579038.5702	-831712.4148	506782.5046	317957.4048	395277.2622	-66081.38095	-525700.084	415951.6073	455734.1239	191395.5935
4-Hydroxybenzoic acid	24558.45783	-18695.24833	23514.2413	176514.3302	52873.88085	99594.60346	93552.58642	-1073.830455	33412.53743	-9139.614463	-6186.62324	11726.65883
4-Hydroxyphenylacetic acid	8304.678457	188976.7467	464679.7853	-25171.70813	-34776.72013	-8159.168568	125481.0866	-39432.23326	-100392.3959	-162409.4361	67611.71509	174061.0003
4-Methylcatechol	210509.3485	-228084.7818	95933.49575	-228084.7818	106212.679	-141235.2875	12852.25584	-152056.5212	-26305.00601	437175.9998	-152056.5212	-3267.524739
4-Pyridoxic acid	80666.36971	-12747.02358	-222873.3881	248717.33	-43777.89337	36257.82134	-68068.76949	52223.6965	-100600.2891	-193093.642	-32205.49005	18939.45892
4-Quinolinecarboxylic acid	-16576.13843	-32663.04733	-25972.98656	-17921.57874	-20546.77015	-32374.49241	-1237.294984	20978.56696	7746.109823	-19526.45642	-3115.739998	-9391.440521
5'-Deoxyadenosine	-78467.4627	29618.82904	-18797.17931	-49217.60248	-32356.16943	-56959.84417	-36556.26785	15408.8127	-32442.53832	-5138.255678	-22722.64961	-30700.6608
5-Hydroxyindoleacetic acid	-20201.17638	25863.58983	-28739.41187	-14691.09133	1695.053822	-742.3264717	18435.92939	3147.288623	9453.144278	24013.99631	20963.29288	12231.0052
5-Methylcytidine	103706.1808	53710.37474	78612.8703	71759.30201	150408.4915	-48433.59702	-54050.84524	50259.61219	66593.81945	-54050.84524	174076.1369	93739.22528
6-Hydroxynicotinic acid	-97976.76046	-18877.18648	-137446.6053	16513.4272	-18036.84812	-321752.2356	-121817.5611	-21684.68646	54994.91459	-48992.71102	25105.14597	5619.692321
6-Phosphogluconic acid	0	0	0	0	0	0	0	0	0	0	406.5164277	0
Acetic acid	0	0	0	0	0	0	0	0	0	0	0	0
Acetoacetic acid	-494431.3104	-573753.9356	-484224.8335	-402674.2282	-573753.9356	-525070.0093	-327577.7029	-382502.6237	-277024.561	-184818.4689	-382502.6237	-382502.6237
Adenosine	3008.715589	26084.79546	24049.16649	46839.7764	54970.60449	49083.73393	2859.84836	-2129.76863	-4945.230755	-10867.76492	-3076.819709	-2495.957662
Adenosine 3',5'-diphosphate	0	0	0	0	0	0	0	0	0	0	0	0
Adipic acid	-798868.6011	-587472.7335	-1155564.218	-1191810.474	240173.9775	-1352063.223	-274848.974	-800120.6805	1069784.702	-795610.7961	-823387.7014	-479179.1066
ADP	0	0	0	0	0	827.9258112	0	0	0	0	0	0
ADP-glucose	0	0	0	0	0	0	0	0	0	0	0	0
ADP-ribose	-1322.198937	-1322.198937	-638.4114135	-1322.198937	-1322.198937	-1322.198937	-220.6033215	-881.4659582	-328.0776266	3181.145937	-881.4659582	-881.4659582
AICAR-P	0	0	0	0	0	0	0	0	0	0	0	0
Allantoin	1575.488957	33745.872	46987.81602	-21119.96334	-405.5920485	8501.13439	17576.99785	4238.613831	12916.47419	28954.00877	127979.887	30486.83818
Allose	-2364.913532	-136024.6505	-50795.06516	13885.89135	-84498.1401	-24894.25847	-20919.9208	-61118.60491	43430.29267	593121.3012	1041517.817	567886.0141
AMP	0	248005.4109	534020.8054	417810.6016	771782.4066	643339.5669	0	0	0	0	0	0
Arabitol	-92031.80589	8026.364142	-109377.2837	-178679.8044	-71285.6873	-169281.4709	-27260.32656	-74315.75364	17728.15705	-18451.03331	-96305.93624	-73439.18281
Aspartic acid	-924021.0803	-1011935.252	556017.2353	-970339.0478	-1272543.113	-1169278.044	-740124.5433	-838331.345	-884119.7901	892301.5516	2064691.464	875127.0509
ATP	0	0	0	0	0	0	0	0	0	0	0	0
Azelaic acid	-232494.5749	22002.33075	63937.84031	90796.76435	-180633.572	-97654.35307	-90360.55286	-93797.87992	-46755.3046	-7096.363566	105536.1903	20826.18866
Benzaldehyde	-51232.29352	-55616.32726	-9270.570973	-4058.680058	-13314.60356	-7624.398548	-32379.95069	-19696.43224	-6465.075078	-33983.66487	-35240.39118	-4636.48486
Benzylamine	0	11876.45593	0	0	0	0	0	0	0	0	3798.391206	0
beta-D-sedoheptulose	-3880.230953	-3949.699497	26466.4615	-39198.65886	84319.64102	8052.196381	38126.60237	-3864.330798	-10573.65316	38260.48086	-26666.92229	13684.10785
Butyric acid	-8553.837138	-58863.29839	64795.02872	-113960.3075	-113960.3075	-16539.48763	-75973.53835	57244.62395	130620.7615	108487.7551	243434.3549	121225.9886
Caffeic acid	39267.9165	17950.75907	31197.00081	15925.12762	24673.15116	-7754.613214	5008.303761	-5169.742142	1785.695048	4313.012462	3676.332377	12774.84533
CDP	-594.8223928	-594.8223928	-594.8223928	-594.8223928	-594.8223928	-594.8223928	-396.5482619	-396.5482619	-396.5482619	-396.5482619	-396.5482619	0.891428587
CDP-Ethanolamine	0	0	0	0	0	0	0	0	0	0	0	0
Cellobiose	-11098550.9	-4143518.349	-17850352.7	-16016430.28	-19238475.5	-20719270.56	-1425687.93	-21787353.81	-21750017.03	-21792331.72	-21755026.78	-21790881.72
Citraconic acid	-347.1760084	13010.75214	10273.63878	30727.59158	-10500.18973	-18649.73656	5631.691657	-4911.267084	-12174.50065	1244.22638	3717.262219	10034.764
Citramalic acid	82795.28182	-125826.6341	-7418.685429	80417.58739	-213227.3989	-71980.09338	18947.27338	-4604.135048	-8521.744133	185053.8578	346961.336	178081.0065
Citric acid	-11687.3639	-34629.66055	-2895.43491	19602.91083	13145.19742	117139.2688	-26127.79703	-7931.935641	12384.57927	6659.659605	18708.71591	-26127.79703
CMP	0	0	0	0	0	0	0	0	0	0	0	0
Cortisol	0	0	0	0	0	0	0	0	0	0	0	0
Cortisol 21-acetate	0	0	0	0	0	0	0	0	0	0	0	0
CTP	0	0	0	831.1004932	812.9804641	0	0	0	0	0	0	0
Cysteine	114670.3449	98749.34295	87054.08591	64936.78993	75532.25848	118823.1193	70075.7181	51870.62334	106513.8577	120672.1368	108581.2165	99903.75345
dAMP	8054.721409	3642.428367	11661.40071	11612.97265	9316.16749	17418.8165	11562.27062	11998.51764	8178.706359	10380.47452	6262.251633	3151.963773
dATP	0	0	944.4489586	0	0	0	0	0	0	0	0	0
dCDP	-341.3473547	-4554.075659	3125.358088	-3854.807841	3277.392364	1991.934884	-1302.944989	-1024.122236	2.819047322	621.4828673	1837.331889	-2161.72615
dCMP	668.1938252	0	0	0	0	0	0	516.6470137	0	0	0	0
Deoxyadenosine	78483.88055	30531.15321	-17884.85514	-23381.97577	-31443.84527	21288.42035	-4519.616727	16017.02881	-27915.40725	-11983.08408	-22114.4335	-22974.80795
Deoxycytidine	91135.7176	147965.0269	-5267.304948	308634.6483	165184.8567	30787.21057	-25428.88123	130148.0671	24346.98002	-470.5476488	45671.61565	-36147.04035
Deoxyguanosine	-10462.41894	-18612.60982	-22452.58465	5235.498073	-13167.24282	-19873.35347	-18626.35364	-12939.26976	-7764.592024	-1868.468308	-5507.759162	13502.91688
Deoxyuridine	73783.14308	20191.02836	16885.50427	-23757.99141	-5494.783945	-21659.41718	116092.2017	34967.1407	61535.07797	96355.2595	-79782.37196	65333.07615
dGDP	0	0	0	0	0	0	0	0	0	0	0	0
dGMP	0	0	0	0	0	0	0	0	0	0	0	0
dGTP	0	0	0	0	0	0	0	0	0	0	0	0
Diacetyl	-30637.91931	-30637.91931	-878.2511676	-30637.91931	-2659.924632	-30637.91931	-20425.27954	11272.72145	-20425.27954	-20425.27954	-20425.27954	17017.10862
Dihydrofolic acid	-334.0077062	-334.0077062	-334.0077062	-334.0077062	572.5700311	-334.0077062	-222.6718041	-222.6718041	-222.6718041	-222.6718041	-222.6718041	-222.6718041
Dihydroxyacetone phosphate	0	0	0	0	0	0	0	0	0	0	0	0
Dimethylallyl-diphosphate	0	0	0	0	0	0	0	0	0	0	690.2297455	0
D-Tagatose	61230.44887	-10790.47	1678.118953	-9677.756687	-3670.021523	-15494.31516	57576.9082	-35276.67898	44748.18832	15898.90617	62956.72775	23748.0378
dTDP-glucose	0	0	0	0	0	0	0	0	0	0	0	0
dTMP	0	0	0	0	0	0	0	0	0	0	0	0
dUMP	0	0	0	0	0	0	0	0	0	0	0	0
dUTP	0	0	0	0	0	0	0	0	0	0	0	0
Erythritol	-2237156.055	-1385147.326	-1229048.572	-223482.2549	-1976576.294	-1569947.024	408993.6522	-621081.4756	-1257983.084	-74615.55092	-1424482.211	-591934.8135
Ethyl 3-(carbamoylamino)propanoate	49630.18274	7078.149153	12234.54372	6419.250372	-1767.716868	14343.09275	-8357.027066	4474.031364	5612.682793	1687.085179	-2109.725915	1542.872538
Ethylmalonic acid	-373334.3041	-1091152.502	-1788716.694	-164983.5041	-2591643.493	-1571201.025	-1059406.842	-1475118.562	-905082.5041	-34068.28066	808690.5838	-642125.6355
Folic acid	-1317.900769	-628.4838386	-1283.538466	-359.7253731	-1201.171332	2523.800747	-420.5201273	-374.3854671	-446.8741855	-33.06706761	-651.2178488	-917.9606116
Fructose 1,6-bisphosphate	0	0	0	0	0	0	0	0	0	0	0	0
Fructose 6-phosphate	36.6578735	168.2114236	-100.299836	-790.0449666	-790.0449666	-790.0449666	143.8978687	-80.66934502	-526.6966444	124.9022044	472.5102962	-526.6966444
Fumaric acid	-1569802.957	-1569802.957	-2563.489713	-212760.5953	-1568329.738	-117348.6218	-1046535.305	42980.30002	-1041307.04	-1043561.348	-1046535.305	-1038601.092
Galactaric acid	0	0	0	0	0	0	0	0	0	0	0	0
Galactitol	8066009.159	3872997.626	4804390.984	6483963.832	3855148.859	3735623.76	4897402.851	3062308.108	2068369.168	2375537.135	860649.4038	764125.1413
Galactose	6493722.625	6416618.815	6340093.966	6523516.366	6275707.784	6652654.023	-15666.17954	3895409.785	-24695.43329	-24695.43329	-24695.43329	-24695.43329
Galactose 1-phosphate	-1193.780707	-454.078328	-225.1387137	366.8611684	370.3206648	2164.430136	-389.2791273	10.97874006	-312.243341	-370.4600792	5311.647844	-363.4310868
Galacturonic acid	-132565909.8	-130716199.6	-105329325.1	-110316187.3	-129721911.1	-113341925.1	-69869560.41	-121438330.3	-65473966.19	-55216792.23	-53282658.05	-69560201.47
gamma-Aminobutyric acid	119397.7405	145766.3071	-36769.88159	205081.5612	32116.0644	-30097.92619	-45977.48462	-10979.5292	19020.09885	60078.54154	17181.61964	-75642.00169
GDP	0	0	0	0	0	0	0	0	0	0	0	0
GDP-mannose	0	0	0	0	0	0	0	0	0	0	0	0
Geranyl diphosphate	-485.9318166	-485.9318166	-485.9318166	523.142891	-485.9318166	-485.9318166	-323.9545444	213.3061985	-323.9545444	-323.9545444	-323.9545444	228.1279641
Glucaric acid	-4485.274935	-4485.274935	-4485.274935	-4485.274935	-4485.274935	-4485.274935	-2990.18329	-2990.18329	-2990.18329	-2990.18329	-2990.18329	-2990.18329
Gluconic acid	-5675.175326	18329.62764	-43052.34388	-40448.23325	-40282.97679	-3509.926204	22900.02978	-11621.93969	-3579.708675	-16289.65393	-34741.24996	38265.69662
Gluconolactone	145359.1281	-27723.44791	-20800.79547	85334.97974	51129.37242	-167944.796	405774.2081	-84079.87112	279854.3374	51748.0021	-70519.84902	165023.557
Glucosamine 6-phosphate	-2447.26844	-4133.057722	-4133.057722	-4133.057722	-3495.813268	-4133.057722	-2129.252973	-2755.371814	-2755.371814	-2224.623327	-2290.350801	-2755.371814
Glucose	77102.31741	5081.398541	-21663.11994	6194.111852	12201.84702	377.5533772	-15666.17954	-24695.43329	55329.43401	26480.15186	-24695.43329	-24695.43329
Glucose 1-phosphate	-788.0206216	-48.31824237	180.6213719	772.621254	776.0807504	2570.190221	145.2474321	491.2355897	-41.73661719	4751.532717	5582.154568	1564.88741
Glucose 6-phosphate	-1193.780707	-454.078328	-225.1387137	366.8611684	370.3206648	2164.430136	-389.2791273	220.7288659	-312.243341	4481.025993	5311.647844	1294.380686
Glucuronic acid	-132565909.8	-130716199.6	-105329325.1	-110316187.3	-129721911.1	-113341925.1	-69869560.41	-121438330.3	-65473966.19	-55216792.23	-53282658.05	-69560201.47
Glucuronolactone	106862.0942	72452.45318	-74595.884	125907.2088	96317.86155	134576.2901	-36684.99072	48349.54884	-18181.3713	38225.79329	1396.576598	-13336.61345
Glutamic acid	-364194.0117	-373630.074	1438728.632	-361903.7855	-644845.6055	-531990.9935	-381586.7841	-379960.7426	-427315.1267	575858.4079	976980.0629	355379.4171
Glutaric acid	312170.6333	25213.67152	-332699.6268	-598910.4	-932282.4438	-130995.2327	-287123.3974	-479949.443	143231.4403	-621521.6292	81738.51307	438040.4316
Glyceric acid	53113.82258	-160565.4963	135203.6157	134128.3354	116303.3461	252097.4435	27357.817	-165529.5422	162306.2278	357814.4475	370056.6417	269925.8337
Glycerol	11119.24992	-86776.07291	113697.3259	-39680.76964	-5794.64489	-39548.92475	15920.60527	-82578.86572	-53442.8634	-16579.29023	81739.07933	99282.93515
Glycolic acid	-159078.1417	-28059.37963	62514.43432	-159078.1417	-95751.35896	793.6771548	-3828.581534	1573.081448	70445.87181	-12467.2074	145951.0357	32748.45636
Glyoxylic acid	67730.93619	-45452.76217	-45452.76217	-45452.76217	-45452.76217	171473.2628	-3635.550392	-30301.84145	73784.75824	-7497.454919	-30301.84145	125220.9152
GMP	0	0	0	0	0	0	0	0	0	0	0	0
GTP	0	0	0	0	0	0	0	0	0	0	0	558.2778903
Guanidinosuccinic acid	66391.95107	-51522.52001	42215.34471	-30311.54053	-21891.67104	-12245.95296	44158.72196	34166.17144	-28741.23406	-5500.603186	26548.80669	42535.82378
Guanosine	7459.660406	6451.098636	38543.9135	3508.114344	23984.1702	29610.74066	-10154.18815	-8304.197199	12038.44043	34916.57003	24650.41703	-6745.357503
Gulose	7729685.15	8003044.094	7895449.962	7731002.289	6596686.53	7673909.734	3857500.008	4129248.951	-20009.52147	3014627.323	2978155.539	3166834.438
Homogentisic acid	17617.6282	-12785.47611	-43369.27385	9028.40192	-41100.49763	-54234.58255	47331.4622	36415.16662	-33847.5233	1043.731799	32136.11058	-18206.67524
Homovanillic acid	-64870.28411	6286.202402	-331.4263454	58964.74984	24306.61394	-33902.36063	27725.10166	-9702.821296	1565.234614	119901.8004	4169.532227	226909.2237
Hydroxyphenyllactic acid	80255.57058	-38732.98313	-45350.61188	13945.5643	-20712.5716	-81103.42267	-2287.688694	-39715.61165	-28447.55574	89889.01001	-25843.25813	196896.4334
Hydroxypyruvic acid	96720.13035	67101.8835	66436.86006	20223.03464	48356.81331	19819.82712	6367.234721	35439.52238	18842.81517	27768.35746	-611.725417	24848.74825
IDP	0	0	0	0	0	0	0	0	0	0	0	0
Imidazoleacetic acid	8209.01343	-171353.3806	13764.77099	-292442.8712	-107238.0975	-95342.56538	-157972.149	-132168.6477	4681.424796	8227.019783	-117564.9702	-38457.35547
IMP	0	0	0	0	0	0	0	0	0	0	0	457.1273035
Indoleacetaldehyde	-2740.623502	-6166.523071	-2732.937001	43769.16584	3816.000461	5439.1471	540.2760704	3684.024512	-1647.952721	15989.08063	20285.88853	5074.822686
Indolepyruvate	36812.12158	-10167.84915	2518.261515	22445.08229	35717.56405	32514.86869	20956.63198	4878.76064	5659.471054	14739.76248	8047.657572	16465.98492
Indoxyl sulfate	0	0	0	0	0	0	0	0	0	4038.478457	0	0
INDOXYL BETA-GLUCOSIDE	-2739.865218	-1110.389839	-1344.936476	7393.756977	-10032.3671	-10799.98954	-4998.247182	-4391.066461	-403.1673096	1230.66692	2539.849693	-3674.648761
Isocitric acid	-74644.38875	-109554.0234	-127174.0135	-68887.82669	-111330.581	-57473.97491	-55371.66815	-27266.37994	-37219.40326	-30118.94625	-50669.62443	40292.79652
Isopentenyl-diphosphate	0	0	0	0	0	0	0	0	0	0	0	0
Itaconic acid	-327778.1291	-515840.3952	-234700.1461	-33311.50241	-335334.9	-345272.2693	-246584.2028	-282304.8452	-204253.9449	-218835.362	-168311.9425	-240452.9368
ITP	0	0	0	0	0	0	0	0	0	0	0	0
Lactic acid	112199008.3	110905822	101973333.3	112496698.9	143327125.6	122562777.2	135611503.1	101700335.2	116167851.7	187392302.9	191407822.9	168330717.9
Lactose	-11098550.9	-4143518.349	-17850352.7	-16016430.28	-19238475.5	-20719270.56	-1425687.93	-21787353.81	-21750017.03	-21792331.72	-21755026.78	-21790881.72
L-Gulonolactone	-61450.33474	-204967.7502	-240429.8051	-165578.5447	-212299.3537	-230854.4873	-104627.0429	-61157.56488	-58239.36281	-57883.62814	-221243.483	-86993.42119
Lumazine	55114.65669	-35749.16036	-3267.18261	-37975.79359	28585.53293	-51024.10812	103898.191	66696.88698	76090.97986	114311.2296	69667.98353	10807.72803
Maleic acid	303282.1072	4071.683275	130366.9442	41240.1272	22344.44001	32595.49649	111844.7423	141927.9155	59510.12382	108919.8359	56984.56082	127988.3903
Malic acid	7888940.282	7646770.062	8846547.732	8563381.274	8730926.519	8702741.243	-1735.743715	-1735.743715	-254.8193699	5754.959675	-1735.743715	-389.8392387
Malonic acid	-2701920.397	-2134305.402	-2673843.085	-2256807.013	-2520222.576	-2242735.742	-1021037.982	-2094301.056	-1264557.407	-1077686.372	-1056118.008	-1403312.638
Malonyl-CoA	0	0	0	0	0	0	0	0	0	0	0	0
Maltose	-16079932.65	-9124900.096	-22831734.44	-20997812.03	-24219857.25	-25700652.31	-4746609.095	-11316941.39	-15823122.12	43375748.01	96922499.07	50806546.51
Mandelic acid	28290.32016	70284.59535	8617.542271	98460.02516	166800.5427	55817.21135	7459.114717	-6508.049746	-27038.70891	20358.47343	64545.76917	-6574.428338
Mannitol	8066009.159	3872997.626	4804390.984	6483963.832	3855148.859	3735623.76	4897402.851	3062308.108	2068369.168	2375537.135	860649.4038	764125.1413
Mannose	-2523978.506	-2250619.561	-2358213.693	-2522661.366	-3656977.126	-2579753.922	-2978275.763	-2706526.82	-2528057.297	-3821148.447	-3857620.231	-3668941.332
Mannose 6-phosphate	879.9502287	-698.6734847	-225.1387137	366.8611684	1116.864572	1155.666562	495.6538208	239.634663	-795.8538048	5729.450901	-795.8538048	3657.236919
Melibiose	-16079932.65	-9124900.096	-22831734.44	-20997812.03	-24219857.25	-25700652.31	-4746609.095	-11316941.39	-15823122.12	43375748.01	96922499.07	50806546.51
Meso-tartaric acid	-23642.00789	-31074.27314	-35254.11048	-14406.34582	-28853.37128	-21778.97775	8906.126358	-19609.50392	-16023.7452	12354.29296	28487.3884	6128.46299
Mesoxalic acid	0	0	0	0	0	0	0	0	0	0	0	0
Methyl 4-aminobutanoate	99731.9763	-59800.41462	-59800.41462	18456.05249	-59800.41462	163684.3937	-39866.94308	109257.1842	-39866.94308	97122.89591	62010.38591	77308.52306
Methyl beta-D-galactoside	-109514.0736	20624.96025	-120136.2675	79990.69517	-24917.63636	144194.4727	28170.43195	-93753.68046	-26981.90156	30823.99699	48265.0572	42238.11436
Methylacetoacetic acid	7012014.625	6372293.49	6885624.184	6964972.166	11753501.79	10192344.59	8963899.302	6943026.55	8142773.397	11056224.04	10111791.91	9640185.659
Methylglutaric acid	-2673887.152	-3231153.234	-3780104.806	-3066829.025	-1634844.573	-1037865.615	-1524861.341	-2050133.048	-180227.6656	-2391862.825	-2360968.417	-1684916.425
Methylmalonic acid	71028.6957	-57985.77147	-142127.3726	-142127.3726	-35752.43052	-142127.3726	-20065.4256	66889.02561	-94751.58172	-33321.92494	-50589.77105	-10953.26816
Mevalonic acid	576953.1602	128688.1754	19668.59956	886271.55	137503.8481	-570400.5134	-143089.948	-134007.1014	941633.3979	-471750.2997	-23541.0316	-147944.0275
Monoethyl malonic acid	980064.1475	1233091.377	-84281.03178	-1052612.886	-256288.4435	-178593.8385	511992.7751	1206041.231	-218312.6087	32362.34506	1522180.924	1116709.689
Monomethyl glutaric acid	-798868.6011	-587472.7335	-1155564.218	-1191810.474	240173.9775	-1352063.223	-274848.974	-800120.6805	1069784.702	-795610.7961	-823387.7014	-479179.1066
Myo-inositol	-2364.913532	-136024.6505	-50795.06516	13885.89135	-84498.1401	-24894.25847	-20919.9208	-61118.60491	43430.29267	593121.3012	1041517.817	567886.0141
Myo-inositol hexakisphosphate	-398.5598788	-398.5598788	-398.5598788	-398.5598788	-398.5598788	-398.5598788	-265.7065858	-265.7065858	-265.7065858	-265.7065858	-265.7065858	-265.7065858
N-Acetylalanine	267850.2031	296485.0614	204271.7566	41275.88589	165174.4124	248644.5112	101999.421	-7999.135174	102755.1806	241916.9122	107190.8818	113652.2256
N-Acetylaspartic acid	-47410.78962	-93373.38151	-73767.43092	-113936.8816	-69062.40009	-68645.06038	-49246.30293	-49707.44715	-38090.94161	-2045.736597	30779.78186	-55350.56936
N-Acetylcysteine	-17216.77949	-17526.65606	12654.77572	-6835.392909	24073.00292	-38386.80618	-711.1078008	17915.11575	2288.58749	4608.487143	2851.31377	-16511.27093
N-Acetylglutamic acid	-153733.5154	-147878.779	-151452.0696	-120646.3238	191095.4893	-249152.566	-166101.7107	18031.38195	82253.49303	380178.4718	154587.0165	-78987.35059
N-Acetylglycine	-84518.79281	-286642.2001	28795.05255	-145585.8334	-172493.9508	-175422.1041	207590.8094	-191094.8	-8313.757043	-47968.60355	-30252.90874	91733.84052
N-Acetylleucine	-5089.708539	-28696.59795	-4873.066518	-62.85893008	14049.62403	-14750.00486	2568.593277	25069.67079	-8708.069852	-14569.84528	-19331.503	-18413.78853
N-Acetylmethionine	144563.8802	14598.49007	191832.3159	153899.6826	185183.3757	146676.5821	221324.3427	103404.2165	66447.12931	209517.4161	119044.815	45240.96321
N-Acetylphenylalanine	-90210.00287	-94616.18224	-52715.06418	-168656.402	-150745.1353	-163301.3493	-99729.46224	-82904.93946	-99471.79228	-101373.4105	-59153.55619	-106220.3853
N-Acetyl-proline	-110786.1409	-123986.6198	-151635.6632	-117807.6018	-189745.3759	-21589.03416	-71500.82302	-128488.5667	-83261.38977	-7422.960196	-118740.5713	-155390.1678
N-Acetylputrescine	0	0	0	0	0	0	5827.266055	3110.838872	0	0	0	0
N-Acetylserine	-41727.71074	-199887.7632	484962.3624	-145052.9173	30837.64125	-86161.60446	-72466.27004	-46811.13001	-71263.09421	1271565.728	2142627.18	1231064.192
NADH	0	0	0	0	0	0	0	0	0	0	0	0
N-Formylmethionine	30506.91525	2165.277541	56008.00477	12814.60777	101618.4407	34595.22148	35939.59196	60040.72305	23565.03682	33062.22038	62211.40589	25252.41983
Nicotinamide purin-6-ol-dinucleotide	0	0	0	0	0	0	0	0	0	0	0	0
N-Methyl-D-aspartic acid	-6645381.813	-7895994.696	-6421490.534	-7344070.96	-7495369.242	-7260825.589	-5178556.418	-5929383.566	-5151692.525	-5497221.797	-5282970.871	-5546886.268
N-Methyl-glutamic acid	83772.08203	285919.1495	0	101953.3032	49680.51632	191039.1055	120026.7279	67112.67715	264482.3323	106007.7381	97433.24531	103753.0354
N-Methyltryptamine	0	0	0	0	0	0	0	0	0	0	0	0
O-Acetylserine	-41727.71074	-199887.7632	484962.3624	-145052.9173	30837.64125	-86161.60446	-72466.27004	-46811.13001	-71263.09421	1271565.728	2142627.18	1231064.192
Orotic acid	11822.79998	0	0	0	9557.453284	0	0	0	18872.60637	0	18971.59518	0
Oxalic acid	-25362.54207	-31336.71359	-38267.14325	-29684.95298	-35775.49003	-28239.86072	-22934.13855	-19784.34739	-8745.296519	-14095.49583	-24259.14987	12052.23936
Oxaloacetic acid	0	0	0	0	0	0	0	0	0	0	0	0
Oxoadipic acid	113230.1615	166262.9134	0	113663.223	158681.994	77112.00661	16718.26674	134161.18	41938.59279	75480.4265	0	32634.11474
Palatinose	-16079932.65	-9124900.096	-22831734.44	-20997812.03	-24219857.25	-25700652.31	-4746609.095	-11316941.39	-15823122.12	43375748.01	96922499.07	50806546.51
P-Aminobenzoic acid	98173.74009	7556.053005	17286.04749	-38239.71161	-66537.11987	170672.6176	65029.31028	-30401.22464	-14145.03029	-36024.0508	-8190.722973	10126.24802
Phenylacetaldehyde	-55033.23705	-23700.37076	-52810.17123	-68809.40083	58458.47259	74154.9719	-88103.80562	-20790.07308	121886.3371	3535.539559	21997.61713	3723.876401
Phosphocreatine	0	0	0	0	0	0	0	0	0	0	0	0
Phosphoenolpyruvic acid	0	0	0	0	0	0	0	0	0	0	0	3360.69713
Phosphonoacetate	0	0	0	0	0	0	0	0	0	0	0	0
Phosphoribosyl pyrophosphate	0	0	0	0	0	0	0	0	0	0	0	0
Phosphoserine	-2811.992016	-2811.992016	-2811.992016	-2811.992016	-2811.992016	-2811.992016	-1874.661344	-1874.661344	-1874.661344	-1874.661344	-1874.661344	-1874.661344
Pimelic acid	-26448.47347	-446064.4058	465081.5292	54226.1624	-119027.1696	-565507.868	668552.6471	195488.2763	233640.5145	184135.8702	604721.2672	59719.54166
Pinitol	-79599.68643	-133890.5427	1279.976468	-232518.2172	-66105.07454	-73706.73848	-95724.05585	-155012.1448	20449.94795	78193.69195	-126735.7624	-53446.34419
Pipecolic acid	-347024.3848	-398093.4307	-1118071.5	-454868.1541	402223.2372	436144.63	803545.5958	-75546.04123	567761.3201	1015855.865	-3469480.661	-179006.366
Porphobilinogen	-60848.84237	87835.14712	-7290.144048	-53083.46989	-91434.86315	-197767.2525	-106129.2371	-15274.58258	-127623.1307	-102224.1625	11213.79642	-112750.0362
Pregnenolone sulfate	0	0	0	0	0	0	0	0	0	0	0	0
Protocatechuic acid	-13756.53095	17160.39842	-9849.233489	-19135.70612	-19135.70612	-8119.723305	12757.35014	-9136.729031	4390.911092	30666.80917	-558.4297499	-1939.861321
Psicose	77102.31741	-37043.14993	-21663.11994	6194.111852	-18959.89751	377.5533772	-15666.17954	-24695.43329	-24695.43329	26480.15186	-24695.43329	-24695.43329
Pyridoxal 5'-phosphate	936.6586825	0	799.0793873	0	0	0	559.4742914	863.8640464	0	0	0	1489.210522
Pyrocatechol	-74105.74387	-123042.5022	-150493.6692	-117803.3993	-112321.4589	-106651.5715	-77803.14951	-106556.0345	-14409.04274	-64708.65289	-11468.71768	-69545.39355
Pyroglutamic acid	44427352.61	44323861.33	71706813.41	42602938.24	51570804.56	55622734.52	40710057.45	29062665.71	41821010.12	69323488.9	73351173.82	63257899.01
Pyrrole-2-carboxylic acid	-112227.7723	114401.9151	-109724.345	-250382.8506	7018.568184	-115165.079	94870.43643	16867.53134	-33827.46077	-45146.3456	-63889.30392	141131.1697
Pyruvic acid	-5844926.053	-11040175.18	-1366123.376	-3470173.033	-14500651.17	-16172729.03	-11904525.34	-13333740.87	-11346474.33	-10955166.24	-11524531.71	-12649943.85
Quinic acid	-833235.754	-833235.754	-833235.754	-291878.3423	-558680.1685	-450651.75	-555490.5027	-457526.4277	-384133.0034	956692.5997	2178703.117	927949.3548
Quinolinic acid	-5070.007547	-56341.00286	104514.5145	-11490.15448	-3981.068738	77560.97262	30987.7572	-7866.364674	-61841.35093	-49930.72958	-9748.325145	688.0470189
Raffinose	-35573.7477	-32847.89404	-36711.55469	-35436.90884	-36711.55469	-35475.86916	-23958.42572	-21862.84487	-24474.36979	108989.9052	237501.6554	156660.2834
Resorcinol monoacetate	-107794.86	-142195.0536	-111344.9969	-172703.7367	-346977.4625	71.64761953	-59157.21849	-70077.22626	-93733.31778	-95714.66024	-81713.12232	-99656.68617
Ribose 1,5-bisphosphate	0	0	0	0	0	0	0	0	0	0	0	0
Ribose 5-phosphate	0	0	0	0	0	0	473.8762779	0	654.0251857	1891.986729	6560.225276	0
Salicylamide	-99325.49508	2074.566954	-77221.58448	76488.72724	-68002.47041	-22283.60032	30324.27049	-33313.24152	57286.88796	84263.14315	-31998.37981	-59337.40655
Salicylic acid	26339.08143	-11483.20269	15392.29713	95920.53734	64228.44716	-67982.09813	-33653.0011	25955.80855	-33798.96267	-48987.06522	-8602.225574	-24774.60548
Sebacic acid	6579.642163	13850.39111	1303.151955	-14303.80816	-12707.15244	-22310.52835	-5592.594743	-8591.358983	-14873.68556	-7231.860714	12525.52704	-9800.562077
Shikimic acid	-382372.9643	-369936.3988	-529798.9887	-680427.9879	-372772.4054	-452213.0393	-350150.414	-164640.0191	-213176.4951	273258.3896	122356.6361	-360194.8869
sn-Glycero-2-phosphate	-2998.040618	2620.550841	-2998.040618	3074.890982	-2998.040618	-2998.040618	1321.964889	-1998.693745	-1998.693745	-1998.693745	-1998.693745	-1998.693745
sn-Glycero-3-phosphate	-2998.040618	2620.550841	-2998.040618	3074.890982	-2998.040618	-2998.040618	1321.964889	-1998.693745	-1998.693745	-1998.693745	-1998.693745	-1998.693745
Sorbic acid	-46822.84711	-5338.94997	-9162.773766	32641.07632	-51921.57981	-33865.83768	-76152.41027	-70993.32853	-22901.04273	-99345.51571	-37574.4944	-2240.279422
Sorbitol	8066009.159	3872997.626	4804390.984	6483963.832	3855148.859	3735623.76	4897402.851	3062308.108	2068369.168	2375537.135	860649.4038	764125.1413
Sorbose	77102.31741	5081.398541	-21663.11994	6194.111852	12201.84702	377.5533772	-15666.17954	-24695.43329	55329.43401	26480.15186	-24695.43329	-24695.43329
Stachyose	-579.0560006	-579.0560006	-579.0560006	-579.0560006	-579.0560006	-579.0560006	-386.0373337	-386.0373337	-386.0373337	5798.386991	20133.28319	8879.844432
Succinic acid	71028.6957	-57985.77147	-142127.3726	-142127.3726	-35752.43052	-142127.3726	-20065.4256	66889.02561	-94751.58172	-33321.92494	-50589.77105	-10953.26816
Sucrose	-16079932.65	-9124900.096	-22831734.44	-20997812.03	-24219857.25	-25700652.31	-4746609.095	-25108274.98	-25070938.2	-25113252.88	-25075947.94	-25111802.88
Tartaric acid	247.3353159	-2126.172368	-1651.001515	-1580.350124	-2411.15066	7169.123021	188.1182081	-4204.006473	3274.988654	-557.4237416	-417.5449908	-4204.006473
Tetrahydrocortisol	0	0	0	0	0	0	0	0	0	0	0	0
Thiamine diphosphate	1477.00961	89.66346543	-630.8722586	-630.8722586	-630.8722586	-630.8722586	745.5783927	4920.722211	1665.289518	7816.729725	3502.454476	1954.791543
Threitol	-2237156.055	-1385147.326	-1229048.572	-223482.2549	-1976576.294	-1569947.024	408993.6522	-1120489.293	-1257983.084	-74615.55092	-318646.7914	-591934.8135
Thymidine	-18946.11718	13705.4497	-105885.1732	-105885.1732	25501.16564	224341.2005	322281.5442	158341.0526	33829.73503	232800.6355	343241.7527	-11566.62719
trans-Aconitic acid	4708.146229	0	0	0	0	0	0	0	0	0	3354.784042	0
trans-Ferulic acid	-5121.153665	-16090.35348	-13151.91663	3996.107337	-1508.544996	-14753.49034	-4972.985832	-8643.136278	-11263.7376	-789.7009202	-7231.307145	-9406.215079
Trehalose	-11098550.9	-4143518.349	-17850352.7	-16016430.28	-19238475.5	-20719270.56	-1425687.93	-21787353.81	-21750017.03	-21792331.72	-21755026.78	-21790881.72
Tryptophanamide	5927.393797	7241.378986	-13910.69304	-8186.607038	-21553.52536	-1284.454313	-13899.72451	4376.543714	-14625.87647	-14676.61035	-4795.019775	-11412.01296
UDP	0	0	0	0	0	0	0	0	0	0	0	0
UDP-galactose	17345.07327	22971.14517	17646.51748	17343.04881	-6735.320226	-12319.57792	-1352.141496	7969.469469	6651.749278	-5805.885878	-17261.55087	-5226.234103
UDP-glucose	14771.41909	20397.49099	15072.86331	14769.39463	-9308.9744	-9482.640915	-3067.910945	6253.70002	4935.979829	-3081.278971	4888.025107	-4144.694704
UDP-glucuronic acid	0	0	0	0	0	0	0	0	0	0	0	0
UDP-N-acetylglucosamine	0	7539.368252	0	10906.86747	0	9451.087191	11193.2439	0	0	0	0	0
UMP	-886.7258158	-886.7258158	-886.7258158	-10.37500302	-111.892454	-886.7258158	619.0945081	-25.15701909	15.97165747	-591.1505439	-591.1505439	-591.1505439
Uracil	-275709.9494	-383211.1467	-109982.4896	42300.33679	190962.2046	-184687.4286	-146541.2042	-286392.1494	-128568.3717	-48587.07855	-163259.6321	-77727.61681
Uracil-5-carboxylic acid	-5978.894646	-5978.894646	-5978.894646	-5978.894646	1238.532773	-5978.894646	-3985.929764	9906.323407	1866.058557	470.8543086	-3985.929764	1471.481893
Ureidopropionic acid	-112544.5292	-98121.25334	-55554.65569	-96281.46113	-131154.4	-179477.1598	-557.3266612	-88579.0369	-57859.00667	-55405.63065	-18785.49263	-60169.37269
Uric acid	0	366556.2554	0	401462.5208	0	249361.5556	0	0	0	0	0	0
Uridine	1508121.585	1461893.57	1588316.871	1584785.662	3815697.784	3572891.182	2607932.616	1840028.117	2164380.572	3473656.867	3194406.915	3095775.341
Urocanic acid	-1119969.831	-910316.6419	1270276.807	3151.437501	-1113816.989	-1434896.265	-351967.9699	-782810.3405	-619921.0351	1562926.5	2855104.531	1866511.885
UTP	0	0	0	0	0	0	0	0	0	0	0	0
Valeric acid	109838.3866	381728.6006	1930302.627	670859.0886	803360.0881	2243990.993	1577784.958	1587989.099	2001775.037	2934429.08	2386791.203	1254147.347
Vanillylmandelic acid	1600.237742	42092.94105	-48244.70893	76897.09398	-39650.89242	-3244.837438	-28265.78815	126335.3678	-10325.18628	-8532.492459	-4110.826158	31664.63526
Vanylglycol	-38411.72619	109929.9287	81563.73241	636196.5146	183623.3657	179810.649	105173.9158	89976.44439	172213.065	113076.0459	120227.0706	-39866.02961
Vitamin C	86670.71071	-23997.96694	-94787.26751	105715.8253	-216.3445821	906.4006341	-28165.52631	34888.6265	-31642.29364	24764.87095	-24351.40188	-65451.54329
Xanthosine	-460.4355837	-1133.673822	-1097.001236	-1973.545202	16051.41235	-1071.786618	-935.0337749	-737.5701429	529.9084357	241.5104513	-737.0622615	-1153.149118
XMP	0	0	0	0	0	0	0	0	0	0	0	0
Xylitol	-92031.80589	8026.364142	-109377.2837	-178679.8044	-71285.6873	-169281.4709	-27260.32656	-74315.75364	17728.15705	-18451.03331	-96305.93624	-73439.18281
Xylose	-470709.5723	-113088.8919	-175306.4472	-171555.6171	-247250.0128	-317888.1231	-59579.26018	50980.62706	95509.28178	-61857.99881	-240317.2067	-172565.695
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention index	Quantified m/z	PubChem ID	KEGG ID	Polarity
10-Hydroxydecanoic acid	2.2	187.13397	74300	C02774	Negative
2',3' cyclic AMP	5	328.04524	101812	C02353  	Negative
2',3' cyclic CMP	6.8	304.03401	53481030	C02354 	Negative
2,3-Diaminopropionic acid	9.8	103.0513	97328	C03401	Negative
2',4'-Dihydroxyacetophenone	3.4	151.04007	6990	C03663	Negative
2-Aminobenzenesulfonic acid	4.33	172.00739	6926	C06333	Negative
2-Deoxy-glucose	8.6	163.0612	108223	C00586	Negative
2-Hydroxy-4-(methylthio)butanoic acid	3.53	149.02779	11427	C22315	Negative
2-Hydroxybutyric acid	5.2	103.04007	11266	C05984	Negative
2-Hydroxyphenylacetic acid	3.53	151.04007	11970	C05852	Negative
2-Keto-3-deoxy-D-gluconic acid	7.6	177.04046	194024	C01216	Negative
2-Methoxyestrone	2.38	299.16527	440624	C05299	Negative
2-Methylcitric acid	10.48	0	515	C02225	Negative
2-Methylglutaric acid	8.67	145.05063	12046	0	Negative
2-Oxoglutaric acid	9.3	145.01425	51	C00026	Negative
2-Phosphoglyceric acid	10.9	184.98566	59	C00631	Negative
2-Pyrocatechuic acid	4.23	153.01933	19	C00196	Negative
3-(2-Hydroxyphenyl)propanoic acid	2.67	165.05572	873	C01198	Negative
3,4-Dihydroxybenzeneacetic acid	7.2	167.03498	547	C01161	Negative
3,4-Dihydroxymandelic acid	8.65	183.0299	85782	C05580	Negative
3,4-Dihydroxyphenylglycol	5.36	169.05063	91528	C05576	Negative
3',5' cyclic AMP	5	328.04524	6076	C00575	Negative
3',5' cyclic GMP	7.62	344.04016	24316	C00942	Negative
3-Amino-4-hydroxybenzoic acid	8.11	152.03532	65083	C12115	Negative
3-Dehydroshikimate	7.1	171.0299	439774	C02637	Negative
3E-Methylglutaconic acid	8	143.03498	1551553	0	Negative
3-Hydroxybenzaldehyde	0	121.0295	5967	C03067	Negative
3-Hydroxybenzoic acid	5.27	137.02442	7420	C00587	Negative
3-Hydroxybenzyl alcohol	4.8	123.04515	102	C03351	Negative
3-Hydroxybutyric acid	2.62	103.04007	441	C01089	Negative
3-Hydroxymethylglutaric acid	8.3	161.04555	1662	C03761	Negative
3-Hydroxyphenylacetic acid	5.08	151.04007	12122	C05593	Negative
3-Mercaptopyruvic acid	10.67	118.98084	98	C00957	Negative
3-Methoxytyrosine	6.15	210.07718	1670	C07194	Negative
3-Methyl-2-oxovaleric acid	2.5	129.05572	47	C00671	Negative
3-Methyloxindole	2.5	146.06114	150923	C02366	Negative
3-Phosphoglyceric acid	10	184.98566	724	C00597	Negative
3-Sulfino-alanine	8.3	152.0023	1549098	C00606	Negative
4,5-Dihydroorotic acid	6.2	157.02548	648	C00337	Negative
4-Hydroxybenzaldehyde	3.4	121.0295	126	C00633	Negative
4-Hydroxybenzoic acid	5.83	137.02442	135	C00156	Negative
4-Hydroxyphenylacetic acid	5.48	151.04007	127	C00642	Negative
4-Methylcatechol	5.2	123.04515	9958	C06730	Negative
4-Pyridoxic acid	2.6	182.04588	6723	C00847	Negative
4-Quinolinecarboxylic acid	3.88	172.0404	10243	C06414  	Negative
5'-Deoxyadenosine	3.3	250.09456	439182	C05198	Negative
5-Hydroxyindoleacetic acid	7.4	190.05097	1826	C05635	Negative
5-Methylcytidine	5.9	256.09389	92918	0	Negative
6-Hydroxynicotinic acid	5.96	138.01967	72924	C01020	Negative
6-Phosphogluconic acid	11.45	275.01736	91493	C00345	Negative
Acetic acid	6.5	59.01385	176	C00033	Negative
Acetoacetic acid	4.76	101.02442	96	C00164	Negative
Adenosine	4.4	266.08948	60961	C00212	Negative
Adenosine 3',5'-diphosphate	10.71	426.02214	159296	C00054	Negative
Adipic acid	8.89	145.05063	196	C06104	Negative
ADP	8.7	426.02214	6022	C00008	Negative
ADP-glucose	10.3	588.07496	16500	C00498	Negative
ADP-ribose	8.7	558.0644	33576	C00301	Negative
AICAR-P	9.44	337.05547	65110	C04677	Negative
Allantoin	7.5	157.03671	204	C01551	Negative
Allose	7.5	179.05611	12285879	C01487	Negative
AMP	8	346.05581	6083	C00020	Negative
Arabitol	6.7	151.0612	94154	C01904	Negative
Aspartic acid	8.6	132.03023	5960	C00049	Negative
ATP	9.5	505.98847	5957	C00002	Negative
Azelaic acid	6.2	187.09758	2266	C08261	Negative
Benzaldehyde	6	105.03459	240	C00261	Negative
Benzylamine	4.4	106.06622	7504	C15562	Negative
beta-D-sedoheptulose	7.5	209.06668	441483	C08355	Negative
Butyric acid	8.6	87.04515	264	C00246	Negative
Caffeic acid	6.82	179.03498	4422	C01481	Negative
CDP	10.2	402.0109	6132	C00112	Negative
CDP-Ethanolamine	9.5	445.0531	123727	C00570	Negative
Cellobiose	8.3	341.10893	10712	C06422	Negative
Citraconic acid	10.5	129.01933	643798	C02226	Negative
Citramalic acid	8.7	147.0299	441696	C00815	Negative
Citric acid	10.6	191.01973	311	C00158	Negative
CMP	9.4	322.04457	6131	C00055	Negative
Cortisol	2.38	361.20205	657311	C00735	Negative
Cortisol 21-acetate	2.31	403.21261	5744	C02821	Negative
CTP	10.75	481.97723	6176	C00063	Negative
Cysteine	9	120.01247	5862	C00097	Negative
dAMP	7.2	330.06089	12599	C00360	Negative
dATP	9.3	489.99355	15993	C00131	Negative
dCDP	10.24	386.01599	150855	C00705	Negative
dCMP	8.8	306.04966	13945	C00239	Negative
Deoxyadenosine	3.59	250.09456	13730	C00559	Negative
Deoxycytidine	5.1	226.08333	13711	C00881	Negative
Deoxyguanosine	5.5	266.08948	187790	C00330	Negative
Deoxyuridine	4	227.06734	13712	C00526	Negative
dGDP	10.78	426.02214	439220	C00361	Negative
dGMP	9.75	346.05581	135398597	C00362	Negative
dGTP	12.13	505.98847	65103	C00286	Negative
Diacetyl	10.5	85.0295	650	C00741	Negative
Dihydrofolic acid	15.06	442.14805	98792	C00415	Negative
Dihydroxyacetone phosphate	9.5	168.99075	668	C00111	Negative
Dimethylallyl-diphosphate	8.11	244.99855	647	C00235	Negative
D-Tagatose	9.4	179.05611	439312	C00795	Negative
dTDP-glucose	8.86	563.06848	443210	C00842	Negative
dTMP	7.5	321.04933	9700	C00364	Negative
dUMP	7.8	307.03368	65063	C00365	Negative
dUTP	10.91	466.96634	65070	C00460	Negative
Erythritol	6.24	121.05063	222285	C00503	Negative
Ethyl 3-(carbamoylamino)propanoate	2.54	159.07752	3613685	0	Negative
Ethylmalonic acid	8.39	131.03498	11756	0	Negative
Folic acid	10.97	440.1324	135398658	C00504	Negative
Fructose 1,6-bisphosphate	11	338.98877	172313	C00354	Negative
Fructose 6-phosphate	9.5	259.02244	69507	C00085	Negative
Fumaric acid	9.5	115.00368	444972	C00122	Negative
Galactaric acid	10.2	209.03029	3037582	C00879	Negative
Galactitol	7.5	181.07176	11850	C01697	Negative
Galactose	9.69	179.05611	439357	C00984	Negative
Galactose 1-phosphate	10.03	259.02244	123912	C00446	Negative
Galacturonic acid	9.5	193.03538	84740	C08348	Negative
gamma-Aminobutyric acid	8.5	102.05605	223130	C00334	Negative
GDP	10.5	442.01705	135398619	C00035	Negative
GDP-mannose	11	604.06988	135398627	C00096	Negative
Geranyl diphosphate	4.85	313.06115	445995	C05847	Negative
Glucaric acid	10	209.03029	33037	C00818	Negative
Gluconic acid	7.6	195.05103	10690	C00257	Negative
Gluconolactone	5.55	177.04046	7027	C00198	Negative
Glucosamine 6-phosphate	9	258.03843	439217	C00352	Negative
Glucose	9.5	179.05611	5793	C00267	Negative
Glucose 1-phosphate	9.94	259.02244	65533	C00103	Negative
Glucose 6-phosphate	10	259.02244	5958	C00092	Negative
Glucuronic acid	9.5	193.03538	94715	C00191	Negative
Glucuronolactone	5	175.02481	439782	C02670	Negative
Glutamic acid	8.5	146.04588	33032	C00025	Negative
Glutaric acid	9.23	131.03498	743	C00489	Negative
Glyceric acid	6.7	105.01933	439194	C00258	Negative
Glycerol	5.23	91.04007	753	C00116	Negative
Glycolic acid	3.31	75.00877	757	C00160	Negative
Glyoxylic acid	7.94	72.99312	760	C00048	Negative
GMP	9.9	362.05072	135398631	C00144	Negative
GTP	13.11	521.98338	135398633	C00044	Negative
Guanidinosuccinic acid	9.51	174.05203	439918	C03139	Negative
Guanosine	6.5	282.08439	135398635	C00387	Negative
Gulose	7.97	179.05611	10130220	C15923	Negative
Homogentisic acid	5.2	167.03498	780	C00544	Negative
Homovanillic acid	4.74	181.05063	1738	C05582	Negative
Hydroxyphenyllactic acid	4.9	181.05063	9378	C03672	Negative
Hydroxypyruvic acid	7.2	103.00368	964	C00168	Negative
IDP	10.87	427.00615	135398651	C00104	Negative
Imidazoleacetic acid	6.58	125.03565	96215	C02835	Negative
IMP	9.5	347.03982	135398640	C00130	Negative
Indoleacetaldehyde	2.45	158.06114	800	C00637	Negative
Indolepyruvate	3.56	202.05097	803	C00331	Negative
Indoxyl sulfate	4.18	212.0023	10258	0	Negative
INDOXYL BETA-GLUCOSIDE	2.83	294.09831	258533	0	Negative
Isocitric acid	10.8	191.01973	1198	C00311	Negative
Isopentenyl-diphosphate	7.81	244.99855	1195	C00129	Negative
Itaconic acid	9.5	129.01933	811	C00490	Negative
ITP	12.09	506.97248	135398643	C00081	Negative
Lactic acid	5.36	89.02442	107689	C00186	Negative
Lactose	8.3	341.10893	6134	C01970	Negative
L-Gulonolactone	6.8	177.04046	439373	C01040	Negative
Lumazine	4.93	163.02615	10250	C03212	Negative
Maleic acid	8.67	115.00368	444266	C01384	Negative
Malic acid	9.5	133.01425	222656	C00149	Negative
Malonic acid	9.5	103.00368	867	C00383	Negative
Malonyl-CoA	#N/A	#N/A	#N/A	#N/A	Negative
Maltose	8.4	341.10893	439341	C00897	Negative
Mandelic acid	3.28	151.04007	439616	C01984	Negative
Mannitol	7.5	181.07176	6251	C00392	Negative
Mannose	8.05	179.05611	18950	C00936	Negative
Mannose 6-phosphate	10.17	259.02244	439198	C00275	Negative
Melibiose	8.4	341.10893	440658	C05402	Negative
Meso-tartaric acid	10.34	657.73469	447315	C00552	Negative
Mesoxalic acid	12.27	116.98295	10132	C00830	Negative
Methyl 4-aminobutanoate	3.55	116.0717	18614	0	Negative
Methyl beta-D-galactoside	5.5	193.07176	445238	C03619	Negative
Methylacetoacetic acid	3	115.04007	7757	0	Negative
Methylglutaric acid	8.74	145.05063	12284	0	Negative
Methylmalonic acid	8.8	117.01933	487	C02170	Negative
Mevalonic acid	4.86	147.06628	449	C00418	Negative
Monoethyl malonic acid	3.74	131.03498	70615	0	Negative
Monomethyl glutaric acid	8.89	145.05063	73917	C02930	Negative
Myo-inositol	7.65	179.05611	892	C00137	Negative
Myo-inositol hexakisphosphate	12.27	658.85409	890	C01204	Negative
N-Acetylalanine	4.85	130.05097	88064	0	Negative
N-Acetylaspartic acid	8.5	174.0408	65065	C01042	Negative
N-Acetylcysteine	4.2	162.02304	12035	C06809	Negative
N-Acetylglutamic acid	8.2	188.05645	70914	C00624	Negative
N-Acetylglycine	5.49	116.03532	10972	0	Negative
N-Acetylleucine	3.87	172.09792	70912	C02710	Negative
N-Acetylmethionine	3.2	190.05434	6180	C02712	Negative
N-Acetylphenylalanine	2.5	206.08227	74839	C03519	Negative
N-Acetyl-proline	3	156.06662	66141	0	Negative
N-Acetylputrescine	9.93	129.10334	122356	C02714	Negative
N-Acetylserine	6	146.04588	65249	0	Negative
NADH	7.7	664.11749	439153	C00004 	Negative
N-Formylmethionine	3.55	176.03869	439750	C03145	Negative
Nicotinamide purin-6-ol-dinucleotide	9.56	663.08586	135398705	C04423	Negative
N-Methyl-D-aspartic acid	8.5	146.04588	22880	C12269	Negative
N-Methyl-glutamic acid	8.5	160.06153	439377	C01046	Negative
N-Methyltryptamine	9.39	173.10842	6088	C06213	Negative
O-Acetylserine	5.94	146.04588	99478	C00979	Negative
Orotic acid	5.8	155.00983	967	C00295	Negative
Oxalic acid	10.4	88.98803	971	C00209	Negative
Oxaloacetic acid	9	130.9986	970	C00036	Negative
Oxoadipic acid	9.5	159.0299	71	C00322	Negative
Palatinose	8.5	341.10893	439559	C017424	Negative
P-Aminobenzoic acid	5.97	136.0404	978	C00568	Negative
Phenylacetaldehyde	2.17	119.05024	998	C00601	Negative
Phosphocreatine	9	210.02853	587	C02305	Negative
Phosphoenolpyruvic acid	10.2	166.9751	1005	C00074	Negative
Phosphonoacetate	11.19	138.98018	546	C05682	Negative
Phosphoribosyl pyrophosphate	11.87	388.94454	7339	C00119	Negative
Phosphoserine	9.4	184.00165	68841	C01005	Negative
Pimelic acid	8.02	159.06628	385	C02656	Negative
Pinitol	7.26	193.07176	164619	C03844	Negative
Pipecolic acid	6.52	128.0717	849	C00408	Negative
Porphobilinogen	9.84	225.08808	1021	C00931	Negative
Pregnenolone sulfate	2.13	395.18977	20845972	C18044	Negative
Protocatechuic acid	4.3	153.01933	72	C00230	Negative
Psicose	9.6	179.05611	90008	C06468	Negative
Pyridoxal 5'-phosphate	8.2	246.0173	1051	C00018	Negative
Pyrocatechol	3.1	109.0295	289	C15571	Negative
Pyroglutamic acid	5.6	128.03532	7405	C01879	Negative
Pyrrole-2-carboxylic acid	5	110.02475	12473	C05942	Negative
Pyruvic acid	4.5	87.00877	1060	C00022	Negative
Quinic acid	7.54	191.05611	6508	C00296	Negative
Quinolinic acid	8.4	166.01458	1066	C03722	Negative
Raffinose	9.4	503.16176	439242	C00492	Negative
Resorcinol monoacetate	2.68	151.04007	5055	C12064	Negative
Ribose 1,5-bisphosphate	14.85	308.97821	14035695	C01151	Negative
Ribose 5-phosphate	9.89	229.01188	440101	C00117	Negative
Salicylamide	3.05	136.0404	5147	0	Negative
Salicylic acid	5.2	137.02442	338	C07588	Negative
Sebacic acid	5.5	201.11323	5192	C08277	Negative
Shikimic acid	8.29	173.04555	8742	C00493	Negative
sn-Glycero-2-phosphate	8.65	171.0064	2526	C02979	Negative
sn-Glycero-3-phosphate	8.7	171.0064	439162	C00093	Negative
Sorbic acid	2.59	111.04515	643460	0	Negative
Sorbitol	7.5	181.07176	5780	C00794	Negative
Sorbose	9.5	179.05611	6904	C01452	Negative
Stachyose	9.85	665.21458	439531	C01613	Negative
Succinic acid	8.8	117.01933	1110	C00042	Negative
Sucrose	8.31	341.10893	5988	C00089	Negative
Tartaric acid	10.1	149.00916	444305	C00898	Negative
Tetrahydrocortisol	2.5	365.23335	44725717	C05465	Negative
Thiamine diphosphate	8.5	423.02987	1132	C00068	Negative
Threitol	6.21	121.05063	169019	C16884	Negative
Thymidine	3.49	241.08299	5789	C00214	Negative
trans-Aconitic acid	12.52	173.00916	444212	C02341	Negative
trans-Ferulic acid	3.6	193.05063	445858	C01494	Negative
Trehalose	8.3	341.10893	7427	C01083	Negative
Tryptophanamide	3.53	202.09859	89366	C00977	Negative
UDP	9.5	402.99492	6031	C00015	Negative
UDP-galactose	9.9	565.04774	18068	C00052	Negative
UDP-glucose	9.6	565.04774	8629	C00029	Negative
UDP-glucuronic acid	11.5	579.02701	17473	C00167	Negative
UDP-N-acetylglucosamine	9	606.07429	445675	C00043	Negative
UMP	8.7	323.02859	6030	C00105	Negative
Uracil	4.2	111.02	1174	C00106	Negative
Uracil-5-carboxylic acid	8.17	155.00983	90301	C03030	Negative
Ureidopropionic acid	8.1	131.04622	111	C02642	Negative
Uric acid	7.1	167.02106	1175	C00366	Negative
Uridine	4.8	243.06226	6029	C00299	Negative
Urocanic acid	6.2	137.03565	736715	C00785	Negative
UTP	10.6	482.96125	6133	C00075	Negative
Valeric acid	3.01	101.0608	7991	C00803	Negative
Vanillylmandelic acid	5.3	197.04555	736172	C05584	Negative
Vanylglycol	3.87	183.06628	10805	C05594	Negative
Vitamin C	4.9	175.02481	54670067	C00072	Negative
Xanthosine	6.7	283.06841	64959	C01762	Negative
XMP	11.63	363.03474	73323	C00655	Negative
Xylitol	6.7	151.0612	6912	C00379	Negative
Xylose	6.97	149.04555	135191	C00181	Negative
METABOLITES_END
#END