#METABOLOMICS WORKBENCH hoshiit_20221012_065613 DATATRACK_ID:3506 STUDY_ID:ST002323 ANALYSIS_ID:AN003792 PROJECT_ID:PR001489
VERSION             	1
CREATED_ON             	October 26, 2022, 11:45 am
#PROJECT
PR:PROJECT_TITLE                 	SETD1A regulates transcriptional pause release of heme biosynthesis genes in
PR:PROJECT_TITLE                 	leukemia
PR:PROJECT_SUMMARY               	Histone methyltransferase SETD1A is critical for acute myeloid leukemia (AML)
PR:PROJECT_SUMMARY               	cell survival, but the molecular mechanism driving SETD1A gene regulation
PR:PROJECT_SUMMARY               	remains elusive. To delineate the role of SETD1A, we utilize a protein degrader
PR:PROJECT_SUMMARY               	technology to induce rapid SETD1A degradation in AML cell lines. SETD1A
PR:PROJECT_SUMMARY               	degradation results in immediate downregulation of transcripts associated with
PR:PROJECT_SUMMARY               	DNA repair and heme biosynthesis pathways. CRISPR-based functional analyses and
PR:PROJECT_SUMMARY               	metabolomics reveal an essential role of SETD1A to maintain mitochondrial
PR:PROJECT_SUMMARY               	respiration in AML cells. These SETD1A targets are enriched in head-to-head
PR:PROJECT_SUMMARY               	(H2H) genes. SETD1A degradation disrupts a non-enzymatic SETD1A domain-dependent
PR:PROJECT_SUMMARY               	cyclin K function, increases the Ser5P RNA polymerase II (RNAP2) at TSS, and
PR:PROJECT_SUMMARY               	induces the promoter-proximal pausing of RNAP2 in a strand-specific manner. This
PR:PROJECT_SUMMARY               	study reveals a non-enzymatic role for SETD1A in transcriptional pause release
PR:PROJECT_SUMMARY               	and provides insight into the mechanism of RNAP2 pausing and its function in
PR:PROJECT_SUMMARY               	cancer.
PR:INSTITUTE                     	Chiba University
PR:LAST_NAME                     	Hoshii
PR:FIRST_NAME                    	Takayuki
PR:ADDRESS                       	1-8-1 Inohana Chuo-ku, Chiba, Chiba, 2608670, Japan
PR:EMAIL                         	hoshiit@chiba-u.jp
PR:PHONE                         	81432262039
#STUDY
ST:STUDY_TITLE                   	SETD1A regulates transcriptional pause release of heme biosynthesis genes in
ST:STUDY_TITLE                   	leukemia
ST:STUDY_SUMMARY                 	Histone methyltransferase SETD1A is critical for acute myeloid leukemia (AML)
ST:STUDY_SUMMARY                 	cell survival, but the molecular mechanism driving SETD1A gene regulation
ST:STUDY_SUMMARY                 	remains elusive. To delineate the role of SETD1A, we utilize a protein degrader
ST:STUDY_SUMMARY                 	technology to induce rapid SETD1A degradation in AML cell lines. SETD1A
ST:STUDY_SUMMARY                 	degradation results in immediate downregulation of transcripts associated with
ST:STUDY_SUMMARY                 	DNA repair and heme biosynthesis pathways. CRISPR-based functional analyses and
ST:STUDY_SUMMARY                 	metabolomics reveal an essential role of SETD1A to maintain mitochondrial
ST:STUDY_SUMMARY                 	respiration in AML cells. These SETD1A targets are enriched in head-to-head
ST:STUDY_SUMMARY                 	(H2H) genes. SETD1A degradation disrupts a non-enzymatic SETD1A domain-dependent
ST:STUDY_SUMMARY                 	cyclin K function, increases the Ser5P RNA polymerase II (RNAP2) at TSS, and
ST:STUDY_SUMMARY                 	induces the promoter-proximal pausing of RNAP2 in a strand-specific manner. This
ST:STUDY_SUMMARY                 	study reveals a non-enzymatic role for SETD1A in transcriptional pause release
ST:STUDY_SUMMARY                 	and provides insight into the mechanism of RNAP2 pausing and its function in
ST:STUDY_SUMMARY                 	cancer.
ST:INSTITUTE                     	Chiba University
ST:LAST_NAME                     	Hoshii
ST:FIRST_NAME                    	Takayuki
ST:ADDRESS                       	1-8-1 Inohana Chuo-ku, Chiba, Chiba, 2608670, Japan
ST:EMAIL                         	hoshiit@chiba-u.jp
ST:PHONE                         	81432262039
#SUBJECT
SU:SUBJECT_TYPE                  	Cultured cells
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:CELL_STRAIN_DETAILS           	MOLM-13 cells expressing FKBPF36V-tagged SETD1A
#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           	-	1	Condition:DMSO_24h	
SUBJECT_SAMPLE_FACTORS           	-	2	Condition:DMSO_24h	
SUBJECT_SAMPLE_FACTORS           	-	3	Condition:DMSO_24h	
SUBJECT_SAMPLE_FACTORS           	-	4	Condition:dTAG-13_24h	
SUBJECT_SAMPLE_FACTORS           	-	5	Condition:dTAG-13_24h	
SUBJECT_SAMPLE_FACTORS           	-	6	Condition:dTAG-13_24h	
SUBJECT_SAMPLE_FACTORS           	-	7	Condition:DMSO_48h	
SUBJECT_SAMPLE_FACTORS           	-	8	Condition:DMSO_48h	
SUBJECT_SAMPLE_FACTORS           	-	9	Condition:DMSO_48h	
SUBJECT_SAMPLE_FACTORS           	-	10	Condition:dTAG-13_48h	
SUBJECT_SAMPLE_FACTORS           	-	11	Condition:dTAG-13_48h	
SUBJECT_SAMPLE_FACTORS           	-	12	Condition:dTAG-13_48h	
#COLLECTION
CO:COLLECTION_SUMMARY            	Metabolomic profiling was conducted for triplicated DMSO/dTAG-13 treated
CO:COLLECTION_SUMMARY            	leukemia cell extracts via capillary electrophoresis time-of-flight mass
CO:COLLECTION_SUMMARY            	spectrometry (CE-TOFMS) by using Agilent 7100 CE capillary electrophoresis
CO:COLLECTION_SUMMARY            	(Agilent Technologies), the Agilent 6230 LC/MSD TOF system (Agilent
CO:COLLECTION_SUMMARY            	Technologies), an Agilent1100 series binary HPLC pump, and the G1603A Agilent
CO:COLLECTION_SUMMARY            	CE-MS adapter- and G1607A Agilent CE-ESI-MS sprayer kit.
CO:SAMPLE_TYPE                   	Leukemia cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells were treated with dTAG-13 for 24 h or 48 h.
TR:TREATMENT_COMPOUND            	dTAG-13
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	For anionic metabolite analysis, the original Agilent stainless ESI needle was
SP:SAMPLEPREP_SUMMARY            	replaced with the Agilent G7100-60041 platinum ESI needle. System control and
SP:SAMPLEPREP_SUMMARY            	data acquisition were performed by Agilent MassHunter Workstation, and data
SP:SAMPLEPREP_SUMMARY            	analysis was done by Keio MasterHands software. For cationic metabolite
SP:SAMPLEPREP_SUMMARY            	analysis, separations were carried out in a fused silica capillary (50 µm i.d.
SP:SAMPLEPREP_SUMMARY            	x 100 cm total length) filled with 1 M formic acid as the electrolyte.
SP:SAMPLEPREP_SUMMARY            	Approximately 5 nL of sample solution were injected at 50 mbar for 5 sec and 30
SP:SAMPLEPREP_SUMMARY            	kV of voltage was applied. The capillary temperature was maintained at 20 ºC
SP:SAMPLEPREP_SUMMARY            	and the sample tray was cooled below 5 ºC. Methanol-water (50 % v/v) containing
SP:SAMPLEPREP_SUMMARY            	0.01 µM Hexakis(2,2-difluoroethoxy)phosphazene was delivered as the sheath
SP:SAMPLEPREP_SUMMARY            	liquid at 10 µL/min.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	For anionic metabolite analysis, a commercially available COSMO(+) (chemically
CH:CHROMATOGRAPHY_SUMMARY        	coated with cationic polymer) capillary (50 µm i.d. x 105 cm total length)
CH:CHROMATOGRAPHY_SUMMARY        	(Nacalai Tesque, Kyoto, Japan) was used with a 50 mM ammonium acetate solution
CH:CHROMATOGRAPHY_SUMMARY        	(pH 8.5) as the electrolyte. Sample solution (30 nL) was injected at 50 mbar for
CH:CHROMATOGRAPHY_SUMMARY        	30 sec and -30 kV of voltage was applied. Ammonium acetate (5 mM) in 50 %
CH:CHROMATOGRAPHY_SUMMARY        	methanol-water (v/v) containing 0.01 µM Hexakis(2,2-difluoroethoxy)phosphazene
CH:CHROMATOGRAPHY_SUMMARY        	was delivered as the sheath liquid at 10 µl/min.
CH:CHROMATOGRAPHY_TYPE           	CE
CH:INSTRUMENT_NAME               	Agilent 7100 CE
CH:COLUMN_NAME                   	COSMO(+) (chemically coated with cationic polymer) capillary (50 µm i.d. x 105
CH:COLUMN_NAME                   	cm total length) (Nacalai Tesque, Kyoto, Japan)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6230 TOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	ESI-TOFMS was conducted in the negative ion mode; the capillary voltage was set
MS:MS_COMMENTS                   	at 3,500 V. For TOFMS, the fragmentor-, skimmer-, and Oct RFV voltage was set at
MS:MS_COMMENTS                   	100 V, 50 V, and 500 V, respectively. Automatic recalibration of each acquired
MS:MS_COMMENTS                   	spectrum was performed using reference masses of reference standards, i.e., 13C
MS:MS_COMMENTS                   	isotopic ion of deprotonated acetic acid dimer ([2CH3COOH-H]-, m/z 120.0384),
MS:MS_COMMENTS                   	and Hexakis + deprotonated acetic acid (m/z 680.03554) provided the lock mass
MS:MS_COMMENTS                   	for exact mass measurements.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	fmol/cell
MS_METABOLITE_DATA_START
Samples	1	2	3	4	5	6	7	8	9	10	11	12
Factors	Condition:DMSO_24h	Condition:DMSO_24h	Condition:DMSO_24h	Condition:dTAG-13_24h	Condition:dTAG-13_24h	Condition:dTAG-13_24h	Condition:DMSO_48h	Condition:DMSO_48h	Condition:DMSO_48h	Condition:dTAG-13_48h	Condition:dTAG-13_48h	Condition:dTAG-13_48h
G1P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
G6P	0.061	0.082	0.082	0.049	0.057	0.071	0.084	0.088	0.068	0.044	0.090	0.060
F6P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
F1,6P	0.099	0.099	0.10	0.10	0.12	0.11	0.066	0.12	0.11	0.13	0.17	0.11
DHAP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	0.089	0.076	0.072	0.10	0.13	0.090
Glycerophosphate	1.1	1.0	1.3	1.4	1.3	1.5	1.1	1.5	1.4	1.3	1.9	1.6
G3P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,3-DPG	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3PG	0.032	0.025	0.025	N.D.	N.D.	N.D.	0.020	0.026	0.038	N.D.	N.D.	N.D.
2PG	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
PEP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyruvate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Lactate	5.5	4.9	5.6	5.1	4.5	4.5	5.1	5.3	5.1	4.6	4.9	5.2
Glucosamine 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Acetyl CoA	0.016	0.0095	0.012	0.014	0.012	0.0078	0.0086	0.011	0.011	0.0095	0.011	0.0077
Citrate	0.74	0.56	0.69	0.64	0.59	0.52	0.51	0.72	0.70	0.45	0.56	0.48
cis-Aconitate	0.050	0.038	0.044	0.037	0.036	0.035	0.036	0.047	0.045	0.035	0.035	0.029
Isocitrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Oxoglutarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxyglutarate	0.081	0.044	0.065	0.079	0.073	0.079	0.050	0.064	0.090	0.070	0.11	0.073
Succinyl CoA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Succinate	0.16	0.12	0.12	0.15	0.11	0.12	0.13	0.13	0.11	0.15	0.14	0.11
Fumarate	0.068	0.095	0.076	0.092	0.080	0.081	0.067	0.098	0.11	0.072	0.11	0.093
Malate	0.28	0.24	0.31	0.30	0.32	0.30	0.29	0.33	0.34	0.31	0.40	0.31
6-Phosphogluconate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ru5P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
R5P	0.091	0.084	0.14	0.11	0.13	0.11	0.082	0.14	0.10	0.10	0.13	0.12
S7P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glyoxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Propionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycolate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Crotonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Butyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxypropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methanesulfonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tiglate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Oxobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Methylbutanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Malonate	0.065	0.073	0.069	0.059	0.065	0.043	0.075	0.029	0.064	0.046	0.049	0.043
2-Hydroxyisobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxybutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxybutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
(Methylthio)acetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycerate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyrrole-2-carboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methyl sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Furoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Oxoisopentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Oxopentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hexanoate	0.050	0.035	0.070	0.048	0.058	0.049	0.063	0.067	0.082	0.052	0.060	0.047
2-Hydroxypentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nicotinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Aminoethylphosphonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Aminoethylphosphonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isethionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Barbiturate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Oxoproline	0.38	0.28	0.33	0.27	0.27	0.31	0.23	0.36	0.33	0.29	0.38	0.35
Itaconate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Citraconate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Methyl-2-oxopentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Oxohexanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Acetylbutyrate	0.079	0.094	0.10	0.076	0.092	0.099	0.092	0.072	0.075	0.083	0.088	0.092
Heptanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetyl-beta-alanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glutarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Ureidopropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxy-4-methylpentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
6-Hydroxyhexanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Threonate	0.066	0.053	0.088	0.085	0.059	0.051	0.056	0.076	0.093	0.079	0.062	0.070
o-Hydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
p-Hydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
m-Hydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phosphonoacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Carbamoylphosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ethanolamine phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Thiopheneacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Octanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adipate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
threo-beta-methylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Methylthio-2-oxobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Citramalate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-Cinnamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tartrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzoylformate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Phenylpropionate	0.12	0.41	0.39	0.11	0.49	0.49	0.11	0.084	0.38	0.12	0.36	0.30
2-Hydroxyphenylacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
p-Hydroxyphenylacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteine sulfinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,5-Dihydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Orotate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,4-Dihydroxypyrimidine-5-carboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dihydroorotate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Oxooctanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pelargonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Oxoadipate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pimelate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Hydroxyoctanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Formylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxy-3-methylglutarate	N.D.	N.D.	N.D.	0.017	0.014	0.016	N.D.	N.D.	N.D.	0.014	0.024	0.018
Phenylpyruvate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
p-Coumarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Coumarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Terephthalate	0.024	0.029	0.027	0.027	0.025	0.024	0.023	0.024	0.025	0.021	0.023	0.029
Phthalate	0.014	0.014	0.0073	0.011	0.011	0.0093	0.0091	0.0072	0.010	0.011	0.0087	0.0073
3-Phenyllactate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-(2-Hydroxyphenyl)propionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-(4-Hydroxyphenyl)propionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,3-Pyridinedicarboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Urate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Hydroxymandelate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Amino-3-phosphonopropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Decanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Quinolinecarboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylleucine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenyl phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-Aconitate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Shikimate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylaspartate	2.0	1.8	2.3	1.9	1.9	2.0	1.6	2.5	2.6	1.5	2.1	1.7
Carbamoylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Allantoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Isopropylmalate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Formylmethionine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hippurate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homovanillate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Pyridoxate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Serine O-sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
O-Phosphoserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Undecanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Azelate	0.023	0.028	0.021	0.019	0.020	0.027	0.018	0.020	0.027	0.022	0.020	0.030
10-Hydroxydecanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglutamate	0.043	0.031	0.062	0.041	0.058	0.056	0.042	0.069	0.058	0.040	0.078	0.054
N-Carbamylglutamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylmethionine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Quinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenaceturate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glucuronate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-4-Hydroxy-3-methoxycinnamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Hydroxyhippurate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gluconate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Syringate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Hydroxy-3-methoxymandelate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dodecanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteine S-sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Sebacate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Indolebutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Xanthurenate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylphenylalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzylsuccinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Saccharate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Mucate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Indoxyl sulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Deoxyribose 1-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pantothenate	0.030	0.021	0.030	0.029	0.031	0.032	0.028	0.038	0.035	0.023	0.033	0.027
Sinapate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Porphobilinogen	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dodecanedioate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Deoxyglucose 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Biotin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Sorbitol 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Galacturonate 1-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylmuramate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosamine 1-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosamine 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2',3'-cCMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dCMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dUMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylneuraminate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ribulose 1,5-diphosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3',5'-Cyclic dAMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dTMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
UMP	0.031	0.039	0.021	0.029	0.029	0.035	0.036	0.027	N.D.	0.032	0.041	0.038
cAMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
cIMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dAMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
cGMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3'-AMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
AMP	0.043	0.063	0.027	0.044	0.033	0.055	0.095	0.032	0.023	0.044	0.077	0.045
IMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Prostaglandin E2	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Prostaglandin F2alpha	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
XMP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Orotidine 5'-monophosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Digalacturonate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
NADPH	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CoA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dCDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dUDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
PRPP	0.017	N.D.	0.023	0.026	N.D.	0.019	N.D.	0.038	0.043	N.D.	0.031	0.027
dTDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CDP	0.023	0.025	0.030	0.027	0.022	0.033	0.037	0.023	0.022	0.026	0.043	0.036
UDP	0.13	0.14	0.12	0.15	0.15	0.15	0.14	0.15	0.13	0.12	0.19	0.16
Cholate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dADP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
P1, P4-Di(adenosine-5') tetraphosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isobutyryl CoA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Trehalose 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Malonyl CoA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adenosine 5'-phosphosulfate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adenosine 3',5'-diphosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ADP	0.24	0.23	0.21	0.26	0.25	0.25	0.24	0.23	0.23	0.23	0.33	0.26
IDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Folate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GDP	0.081	0.079	0.063	0.079	0.076	0.084	0.073	0.089	0.084	0.073	0.11	0.098
Adenylosuccinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycocholate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dCTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dUTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dTTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CTP	0.22	0.16	0.24	0.21	0.23	0.23	0.17	0.27	0.27	0.19	0.27	0.21
UTP	0.82	0.64	0.99	0.79	0.86	0.77	0.64	1.1	1.1	0.64	0.95	0.67
dATP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
dITP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ATP	1.3	1.1	1.6	1.4	1.4	1.3	1.1	1.7	1.7	1.1	1.7	1.3
dGTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ITP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Taurocholate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GTP	0.29	0.20	0.35	0.29	0.27	0.27	0.20	0.37	0.38	0.22	0.37	0.26
XTP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
CDP-choline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ADP-ribose	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
TDP-glucose	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
UDP-glucose	0.19	0.20	0.19	0.19	0.19	0.18	0.20	0.22	0.21	0.15	0.22	0.16
UDP-glucuronate	0.021	0.023	0.033	0.019	0.017	0.021	0.020	0.033	0.024	0.013	0.022	0.014
ADP-glucose	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GDP-mannose	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
UDP-N-acetylglucosamine	0.15	0.14	0.16	0.16	0.13	0.15	0.14	0.17	0.15	0.13	0.20	0.13
CMP-N-acetylneuraminate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
NAD+	0.13	0.12	0.12	0.14	0.12	0.13	0.13	0.12	0.12	0.11	0.15	0.11
Deamido-NAD+	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
NADH	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
NADP+	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
FAD	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Ave m/z	Ave CorMT
G1P	259.0252	15.58
G6P	259.0243	15.99
F6P	259.0249	15.80
F1,6P	338.9905	12.49
DHAP	168.9918	13.42
Glycerophosphate	171.0084	13.75
G3P	168.9919	14.11
2,3-DPG	264.9540	11.44
3PG	184.9872	11.19
2PG	184.9877	11.28
PEP	166.9766	10.99
Pyruvate	87.0104	13.25
Lactate	89.0258	14.91
Glucosamine 6-phosphate	258.0404	17.88
Acetyl CoA	403.5589	15.45
Citrate	191.0216	10.49
cis-Aconitate	173.0109	10.32
Isocitrate	191.0219	10.27
2-Oxoglutarate	145.0155	10.91
2-Hydroxyglutarate	147.0311	11.73
Succinyl CoA	432.5625	13.95
Succinate	117.0204	10.98
Fumarate	115.0054	10.52
Malate	133.0156	10.93
6-Phosphogluconate	275.0197	12.46
Ru5P	229.0140	14.68
R5P	229.0132	15.06
S7P	289.0356	16.28
Glyoxylate	72.9945	14.00
Propionate	73.0303	14.77
Glycolate	75.0101	13.39
Crotonate	85.0310	15.52
Butyrate	87.0460	16.01
3-Hydroxypropionate	89.0256	15.16
Methanesulfonate	94.9827	12.00
Tiglate	99.0460	16.21
2-Oxobutyrate	101.0261	14.47
Pentanoate	101.0613	16.90
3-Methylbutanoate	101.0611	17.10
Malonate	103.0050	10.06
2-Hydroxyisobutyrate	103.0412	15.95
2-Hydroxybutyrate	103.0410	16.13
3-Hydroxybutyrate	103.0407	16.48
(Methylthio)acetate	105.0023	15.01
Glycerate	105.0208	15.29
Pyrrole-2-carboxylate	110.0259	15.40
Methyl sulfate	110.9770	11.88
2-Furoate	111.0103	15.28
2-Oxoisopentanoate	115.0411	15.51
4-Oxopentanoate	115.0408	16.12
Hexanoate	115.0766	17.68
2-Hydroxypentanoate	117.0565	17.12
Benzoate	121.0316	15.99
Nicotinate	122.0261	15.95
1-Aminoethylphosphonate	124.0183	19.71
2-Aminoethylphosphonate	124.0171	20.74
Isethionate	124.9921	14.05
Barbiturate	127.0161	16.12
5-Oxoproline	128.0364	16.52
Itaconate	129.0206	11.29
Citraconate	129.0203	11.72
4-Methyl-2-oxopentanoate	129.0567	16.46
4-Oxohexanoate	129.0567	17.05
4-Acetylbutyrate	129.0563	17.27
Heptanoate	129.0937	18.32
N-Acetyl-beta-alanine	130.0521	17.54
Glutarate	131.0359	11.76
3-Ureidopropionate	131.0468	16.90
2-Hydroxy-4-methylpentanoate	131.0724	17.90
6-Hydroxyhexanoate	131.0718	18.48
Threonate	135.0314	16.98
o-Hydroxybenzoate	137.0261	15.33
p-Hydroxybenzoate	137.0249	16.71
m-Hydroxybenzoate	137.0262	16.96
Phosphonoacetate	138.9825	11.24
Carbamoylphosphate	139.9770	11.63
Ethanolamine phosphate	140.0129	20.07
2-Thiopheneacetate	141.0041	16.53
Octanoate	143.1084	19.11
Adipate	145.0515	12.40
threo-beta-methylaspartate	146.0475	17.86
4-Methylthio-2-oxobutyrate	147.0179	16.05
Citramalate	147.0312	11.64
trans-Cinnamate	147.0469	17.73
Tartrate	149.0104	10.81
Benzoylformate	149.0255	16.04
3-Phenylpropionate	149.0616	17.94
2-Hydroxyphenylacetate	151.0418	17.44
p-Hydroxyphenylacetate	151.0412	18.09
Cysteine sulfinate	152.0039	16.43
2,5-Dihydroxybenzoate	153.0202	16.47
Orotate	155.0109	15.89
2,4-Dihydroxypyrimidine-5-carboxylate	155.0115	16.32
Dihydroorotate	157.0270	16.64
2-Oxooctanoate	157.0888	17.90
Pelargonate	157.1247	19.81
2-Oxoadipate	159.0311	11.55
Pimelate	159.0673	12.90
2-Hydroxyoctanoate	159.1039	19.34
N-Formylaspartate	160.0270	11.64
3-Hydroxy-3-methylglutarate	161.0476	12.21
Phenylpyruvate	163.0409	17.15
p-Coumarate	163.0416	18.04
o-Coumarate	163.0415	18.21
Terephthalate	165.0207	11.85
Phthalate	165.0206	12.27
3-Phenyllactate	165.0571	18.25
3-(2-Hydroxyphenyl)propionate	165.0569	18.46
3-(4-Hydroxyphenyl)propionate	165.0572	18.99
2,3-Pyridinedicarboxylate	166.0158	12.12
Urate	167.0229	17.63
4-Hydroxymandelate	167.0367	18.30
Cysteate	167.9993	14.60
2-Amino-3-phosphonopropionate	168.0085	13.39
Decanoate	171.1404	20.53
2-Quinolinecarboxylate	172.0412	18.04
N-Acetylleucine	172.0991	20.18
Phenyl phosphate	173.0025	13.33
trans-Aconitate	173.0106	10.03
Shikimate	173.0469	19.44
N-Acetylaspartate	174.0426	12.49
Carbamoylaspartate	175.0373	12.18
Allantoate	175.0486	17.98
2-Isopropylmalate	175.0628	12.86
N-Formylmethionine	176.0401	18.28
Hippurate	178.0529	18.72
Homovanillate	181.0515	19.32
4-Pyridoxate	182.0477	18.07
Serine O-sulfate	183.9931	14.81
O-Phosphoserine	184.0035	13.65
Undecanoate	185.1566	21.34
Azelate	187.0996	13.80
10-Hydroxydecanoate	187.1361	21.28
N-Acetylglutamate	188.0584	13.12
N-Carbamylglutamate	189.0531	12.79
N-Acetylmethionine	190.0563	19.72
Quinate	191.0579	19.34
Phenaceturate	192.0683	19.40
Glucuronate	193.0365	19.80
trans-4-Hydroxy-3-methoxycinnamate	193.0511	19.07
o-Hydroxyhippurate	194.0479	15.65
Gluconate	195.0526	19.57
Syringate	197.0461	18.77
4-Hydroxy-3-methoxymandelate	197.0475	19.49
Dodecanoate	199.1723	23.03
Cysteine S-sulfate	199.9708	14.83
Sebacate	201.1152	14.21
3-Indolebutyrate	202.0891	20.07
Xanthurenate	204.0323	13.62
N-Acetylphenylalanine	206.0844	20.31
Benzylsuccinate	207.0683	13.54
Saccharate	209.0323	12.53
Mucate	209.0324	12.74
3-Indoxyl sulfate	212.0049	16.55
2-Deoxyribose 1-phosphate	213.0184	14.79
Pantothenate	218.1050	21.37
Sinapate	223.0633	20.31
Porphobilinogen	225.0900	21.87
Dodecanedioate	229.1468	14.99
2-Deoxyglucose 6-phosphate	243.0291	15.57
Biotin	243.0831	21.22
Sorbitol 6-phosphate	261.0398	15.80
Galacturonate 1-phosphate	273.0043	12.84
N-Acetylmuramate	292.1059	23.34
N-Acetylglucosamine 1-phosphate	300.0515	16.41
N-Acetylglucosamine 6-phosphate	300.0511	17.07
2',3'-cCMP	304.0362	21.57
dCMP	306.0521	16.09
dUMP	307.0359	15.83
N-Acetylneuraminate	308.1011	23.78
Ribulose 1,5-diphosphate	308.9805	12.04
3',5'-Cyclic dAMP	312.0528	21.54
dTMP	321.0517	16.38
CMP	322.0473	16.31
UMP	323.0298	16.07
cAMP	328.0476	22.01
cIMP	329.0314	20.22
dAMP	330.0637	16.68
cGMP	344.0424	21.63
3'-AMP	346.0582	16.19
AMP	346.0583	16.88
IMP	347.0419	16.39
Prostaglandin E2	351.2202	25.71
Prostaglandin F2alpha	353.2361	26.12
GMP	362.0536	17.09
XMP	363.0374	13.43
Orotidine 5'-monophosphate	367.0210	13.47
Digalacturonate	369.0700	16.43
NADPH	371.5417	14.35
CoA	382.5540	15.02
dCDP	386.0180	14.07
dUDP	387.0024	13.94
PRPP	388.9492	11.79
dTDP	401.0183	14.33
CDP	402.0135	14.21
UDP	402.9973	14.08
Cholate	407.2830	26.49
dADP	410.0296	14.64
P1, P4-Di(adenosine-5') tetraphosphate	417.0205	14.96
Isobutyryl CoA	417.5757	15.78
Trehalose 6-phosphate	421.0779	18.71
Malonyl CoA	425.5549	13.83
Adenosine 5'-phosphosulfate	426.0152	15.56
Adenosine 3',5'-diphosphate	426.0243	13.02
ADP	426.0246	14.76
IDP	427.0081	14.56
Folate	440.1351	15.56
GDP	442.0186	15.01
Adenylosuccinate	462.0698	12.85
Glycocholate	464.3048	27.59
dCTP	465.9843	13.57
dUTP	466.9686	13.49
dTTP	480.9846	13.79
CTP	481.9799	13.68
UTP	482.9638	13.54
dATP	489.9963	14.10
dITP	490.9797	13.96
ATP	505.9911	14.09
dGTP	505.9910	14.33
ITP	506.9748	13.94
Taurocholate	514.2870	27.56
GTP	521.9859	14.37
XTP	522.9701	12.49
CDP-choline	547.1251	26.46
ADP-ribose	558.0673	18.53
TDP-glucose	563.0702	18.48
UDP-glucose	565.0504	18.23
UDP-glucuronate	579.0294	14.65
ADP-glucose	588.0788	18.96
GDP-mannose	604.0732	19.17
UDP-N-acetylglucosamine	606.0771	18.64
CMP-N-acetylneuraminate	613.1423	19.51
NAD+	662.1037	28.47
Deamido-NAD+	663.0900	18.99
NADH	664.1170	19.41
NADP+	742.0711	16.63
FAD	784.1531	20.48
METABOLITES_END
#END