#METABOLOMICS WORKBENCH chiharu_20220519_022138_mwtab.txt DATATRACK_ID:3262 STUDY_ID:ST002172 ANALYSIS_ID:AN003560 PROJECT_ID:PR001381
VERSION             	1
CREATED_ON             	May 19, 2022, 6:50 am
#PROJECT
PR:PROJECT_TITLE                 	Cecal and serum metabolome of specific-pathogen-free, gnotobiotic (containing a
PR:PROJECT_TITLE                 	14-member synthetic human gut microbiota), and germ-free mice fed with five
PR:PROJECT_TITLE                 	distinct rodent diets with varying fiber content and source.
PR:PROJECT_SUMMARY               	In an effort to discern the effects of diverse fibers on host immunity, we
PR:PROJECT_SUMMARY               	employed five distinct rodent diets with varying fiber content and source in
PR:PROJECT_SUMMARY               	specific-pathogen-free, gnotobiotic (containing a 14-member synthetic human gut
PR:PROJECT_SUMMARY               	microbiota), and germ-free mice.
PR:INSTITUTE                     	Luxembourg Institute of Health
PR:DEPARTMENT                    	Department of Infection and Immunity
PR:LAST_NAME                     	Desai
PR:FIRST_NAME                    	Mahesh S
PR:ADDRESS                       	4354 Esch-sur-Alzette, Luxembourg
PR:EMAIL                         	mahesh.desai@lih.lu
PR:PHONE                         	+352 26970-389
#STUDY
ST:STUDY_TITLE                   	Cecal metabolome of gnotobiotic (containing a 14-member synthetic human gut
ST:STUDY_TITLE                   	microbiota), and germ-free mice fed with two distinct rodent diets with varying
ST:STUDY_TITLE                   	fiber content.
ST:STUDY_SUMMARY                 	In an effort to discern the effects of diverse fibers on host immunity, we
ST:STUDY_SUMMARY                 	employed five distinct rodent diets with varying fiber content in gnotobiotic
ST:STUDY_SUMMARY                 	(containing a 14-member synthetic human gut microbiota), and germ-free mice.
ST:INSTITUTE                     	Luxembourg Institute of Health
ST:DEPARTMENT                    	Department of Infection and Immunity
ST:LAST_NAME                     	Desai
ST:FIRST_NAME                    	Mahesh S
ST:ADDRESS                       	4354 Esch-sur-Alzette, Luxembourg
ST:EMAIL                         	mahesh.desai@lih.lu
ST:PHONE                         	+352 26970-389
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Male and female
#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           	-	AF20_BC_191	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	RAW_FILE_NAME=1.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_192	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	RAW_FILE_NAME=2.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_194	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	RAW_FILE_NAME=3.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_195	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	RAW_FILE_NAME=4.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_196	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	RAW_FILE_NAME=5.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_197	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	RAW_FILE_NAME=6.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_198	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	RAW_FILE_NAME=7.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_205	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	RAW_FILE_NAME=8.d
SUBJECT_SAMPLE_FACTORS           	-	AF19_BC_214	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	RAW_FILE_NAME=9.d
SUBJECT_SAMPLE_FACTORS           	-	AF19_BC_215	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	RAW_FILE_NAME=10.d
SUBJECT_SAMPLE_FACTORS           	-	AF19_BC_216	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	RAW_FILE_NAME=11.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_206	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	RAW_FILE_NAME=12.d
SUBJECT_SAMPLE_FACTORS           	-	AF19_BC_217	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free	RAW_FILE_NAME=13.d
SUBJECT_SAMPLE_FACTORS           	-	AF19_BC_218	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free	RAW_FILE_NAME=14.d
SUBJECT_SAMPLE_FACTORS           	-	AF19_BC_219	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free	RAW_FILE_NAME=15.d
SUBJECT_SAMPLE_FACTORS           	-	AF20_BC_209	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free	RAW_FILE_NAME=16.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Cecal metabolome of gnotobiotic (containing a 14-member synthetic human gut
CO:COLLECTION_SUMMARY            	microbiota), and germ-free mice fed with two distinct rodent diets with varying
CO:COLLECTION_SUMMARY            	fiber content.
CO:SAMPLE_TYPE                   	Cecum
#TREATMENT
TR:TREATMENT_SUMMARY             	Germ-free BALB/c mice were bred in isolators and transferred to iso-cages prior
TR:TREATMENT_SUMMARY             	to experimental feeding and/or 14SM colonization. Mice were fed on their
TR:TREATMENT_SUMMARY             	respective diets for 40 days and then sacrificed by cervical dislocation.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Cecal contents were lyophilized using a VD-800R lyophilizer (TAITEC) for 24
SP:SAMPLEPREP_SUMMARY            	hours. Freeze-dried samples were disrupted with 3.0-mm Zirconia Beads
SP:SAMPLEPREP_SUMMARY            	(Biomedical Science) by vigorous shaking (1,500 rpm for 10 min) using Shake
SP:SAMPLEPREP_SUMMARY            	Master (Biomedical Science). Cecal metabolites were extracted using the
SP:SAMPLEPREP_SUMMARY            	methanol:chloroform:water extraction protocol.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Other
CH:INSTRUMENT_NAME               	Agilent CE
CH:COLUMN_NAME                   	COSMO(+), i.d.50 μm(anion
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent CE-TOFMS
MS:INSTRUMENT_TYPE               	Other
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	In-house software (MasterHands) was used for peak area integration and
MS:MS_COMMENTS                   	annotation.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/g
MS_METABOLITE_DATA_START
Samples	AF20_BC_191	AF20_BC_192	AF20_BC_194	AF20_BC_195	AF20_BC_196	AF20_BC_197	AF20_BC_198	AF20_BC_205	AF19_BC_214	AF19_BC_215	AF19_BC_216	AF20_BC_206	AF19_BC_217	AF19_BC_218	AF19_BC_219	AF20_BC_209
Factors	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	Organ:Cecum | Treatment:Germfree | Diet:Fiber-rich	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	Organ:Cecum | Treatment:Germfree | Diet:Fiber-free	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-rich	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free	Organ:Cecum | Treatment:Gnotobiote (14SM) | Diet:Fiber-free
Acetyl CoA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	1.8	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.	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.	N.D.	N.D.	N.D.	N.D.
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.	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.	37	36	31	27	N.D.	N.D.	N.D.	N.D.
ADP	3.8	N.D.	4.3	N.D.	N.D.	N.D.	N.D.	N.D.	8.4	N.D.	6.3	22	N.D.	N.D.	N.D.	N.D.
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.	N.D.	N.D.	N.D.	N.D.
ADP-ribose	N.D.	N.D.	N.D.	16	12	N.D.	N.D.	N.D.	23	22	26	39	N.D.	N.D.	N.D.	N.D.
Allantoate	225	164	132	152	61	69	47	47	126	73	111	189	35	65	70	N.D.
AMP	11	3.5	37	24	3.6	N.D.	3.6	N.D.	61	49	49	184	13	17	9.4	39
ATP	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.D.	N.D.	N.D.	N.D.
Azelate	45	49	43	16	39	37	29	26	52	55	41	35	33	32	35	33
Barbiturate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	44	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.	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.	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.	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.	N.D.	N.D.	N.D.	N.D.
Butyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	78	41	679	836	645	11096	2087	3151	2268	2580
cAMP	N.D.	N.D.	9.4	N.D.	N.D.	N.D.	N.D.	N.D.	14	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Carbamoylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	50	57	27	45	20	21	13	23
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.	N.D.	N.D.	N.D.	N.D.
CDP	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.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.	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.	N.D.	N.D.	N.D.	N.D.
Cholate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	30	N.D.	N.D.	N.D.	10.0
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.	N.D.	N.D.	N.D.	N.D.
cis-Aconitate	9.8	12	6.4	4.6	N.D.	N.D.	2.5	N.D.	N.D.	N.D.	N.D.	7.9	12	N.D.	5.0	N.D.
Citraconate	15	11	13	4.6	45	26	18	11	32	45	27	41	7.5	19	9.9	7.5
Citramalate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	244	375	198	151	N.D.	N.D.	N.D.	N.D.
Citrate	187	286	143	208	45	9.0	11	18	261	139	109	508	124	6.3	102	23
CMP	3.0	N.D.	6.5	N.D.	N.D.	N.D.	3.8	N.D.	11	13	10	25	46	53	30	32
CMP-N-acetylneuraminate	10	6.2	11	6.6	20	N.D.	11	5.9	N.D.	N.D.	N.D.	14	12	N.D.	N.D.	9.8
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.	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.	N.D.	N.D.	N.D.	N.D.
CTP	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.D.	N.D.	N.D.	N.D.
Cysteate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	20	26	23	16	N.D.	N.D.	N.D.	7.4
Cysteine S-sulfate	299	360	327	188	1312	1779	1737	1933	5.1	9.3	N.D.	N.D.	71	96	71	106
Cysteine sulfinate	36	N.D.	39	N.D.	47	52	29	56	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.	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.	N.D.	N.D.	N.D.	N.D.
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.	N.D.	N.D.	N.D.	N.D.
DCA	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.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.	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.	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.	N.D.	N.D.	N.D.	N.D.
Deamido-NAD+	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	72	87	51	17	N.D.	N.D.	N.D.	N.D.
Decanoate	27	28	40	19	29	33	36	25	31	22	N.D.	15	91	343	59	46
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.	N.D.	N.D.	N.D.	N.D.
DHAP	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.D.	N.D.	N.D.	N.D.
Digalacturonate	13	8.4	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.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.	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.	N.D.	N.D.	N.D.	N.D.
Dodecanedioate	0.89	0.76	N.D.	1.6	1.1	1.0	1.2	1.3	0.82	1.3	N.D.	0.76	1.2	1.0	1.6	1.3
Dodecanoate	31	34	N.D.	24	41	37	66	39	22	N.D.	N.D.	N.D.	96	283	70	50
dTDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	8.5	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.	16	18	10	16	N.D.	N.D.	N.D.	16
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.	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.	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.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.	N.D.	N.D.	N.D.	N.D.
F1,6P	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.D.	N.D.	N.D.	N.D.
F6P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	41	47	31	43	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.	20	21	19	37	14	9.0	N.D.	14
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.	N.D.	N.D.	N.D.	N.D.
Fumarate	15	20	33	13	30	N.D.	29	11	67	100	61	63	98	102	56	105
G1P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	25	30	22	67	N.D.	N.D.	N.D.	N.D.
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.	N.D.	N.D.	N.D.	N.D.
G6P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	247	244	132	305	7.7	7.7	6.8	42
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.D.	N.D.	N.D.	N.D.
GDP	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.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.	N.D.	N.D.	N.D.	N.D.
Gluconate	20121	16456	17658	9448	3485	2804	2615	2379	1597	1848	1195	1460	880	1759	796	663
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.	N.D.	N.D.	N.D.	N.D.
Glucuronate	2410	1834	1668	1593	8917	9082	7332	8738	98	116	56	93	139	240	122	204
Glutarate	19	22	N.D.	N.D.	21	N.D.	N.D.	N.D.	365	399	292	204	29	30	26	28
Glycerate	323	291	303	N.D.	290	315	429	230	249	280	209	320	347	374	365	421
Glycerophosphate	6.6	N.D.	10	10	N.D.	N.D.	9.2	N.D.	53	43	41	121	26	9.6	N.D.	30
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.	N.D.	N.D.	N.D.	N.D.
Glycolate	282	345	330	N.D.	187	263	351	220	306	370	289	389	505	709	486	573
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.	N.D.	N.D.	N.D.	N.D.
GMP	N.D.	N.D.	5.8	5.4	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	20	6.6	4.4	N.D.	4.9
GTP	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.D.	N.D.	N.D.	N.D.
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.D.	13	N.D.	11
Hexanoate	N.D.	N.D.	16	9.1	15	16	15	13	14	N.D.	N.D.	15	23	22	17	24
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.	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.	N.D.	N.D.	N.D.	N.D.
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.	N.D.	N.D.	N.D.	N.D.
IMP	N.D.	N.D.	7.8	18	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	14	N.D.	N.D.	N.D.	N.D.
Indolelactate	18	22	18	13	19	18	14	15	49	89	53	578	17	20	17	18
Isethionate	309	195	154	77	348	229	181	219	7.0	9.9	13	N.D.	10	N.D.	N.D.	6.7
Isobutyryl CoA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	3.5	N.D.	N.D.	N.D.	N.D.
Isocitrate	15	22	N.D.	12	4.4	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	8.6	5.9	N.D.	N.D.
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.	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.	N.D.	N.D.	N.D.	N.D.
Lactate	1014	1027	2634	1602	2571	1414	2852	1395	773	2776	1871	3453	1563	1013	871	1236
Malate	107	101	198	110	94	27	117	28	1402	1460	1126	1024	631	409	326	741
Malonate	194	215	241	96	38	32	41	20	589	809	553	474	110	153	92	169
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.	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.	N.D.	N.D.	N.D.	N.D.
Methyl sulfate	18	18	12	35	30	32	21	27	40	40	36	26	28	86	91	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.	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.	N.D.	N.D.	N.D.	N.D.
Mucate	152	187	202	46	14	13	28	14	N.D.	N.D.	N.D.	N.D.	6.8	15	7.6	21
N-Acetylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	7.3	N.D.	80	99	77	105	272	490	367	271
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.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosamine 1-phosphate	11	N.D.	14	6.2	6.1	N.D.	9.1	N.D.	26	22	20	55	18	30	21	79
N-Acetylglucosamine 6-phosphate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	44	30	25	91	N.D.	N.D.	N.D.	4.9
N-Acetylglutamate	12	8.4	6.9	6.4	5.1	3.7	3.1	N.D.	89	138	90	442	56	75	68	91
N-Acetylleucine	11	10	9.5	7.6	11	9.6	9.3	9.7	33	32	31	31	35	32	32	28
N-Acetylmethionine	31	34	32	17	32	42	37	36	11	23	15	19	50	47	51	58
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.D.	N.D.	N.D.	N.D.
N-Acetylneuraminate	244	177	183	145	1711	1392	1227	1759	38	49	32	30	59	55	57	61
N-Acetylphenylalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	21	21	19	11	14	15	13	12
NAD+	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	558	566	581	622	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.	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.	7.7	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.	N.D.	N.D.	N.D.	N.D.
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.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.	9.4	12	12	11	N.D.	N.D.	N.D.	N.D.
N-Formylmethionine	11	9.3	7.3	6.0	12	11	8.9	9.2	62	41	39	35	38	43	39	34
Nicotinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	549	472	469	547	174	193	139	111
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.	N.D.	N.D.	N.D.	N.D.
Octanoate	N.D.	7.8	9.3	N.D.	N.D.	10	12	N.D.	N.D.	N.D.	8.2	N.D.	13	27	15	18
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.	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.	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.	13	N.D.	N.D.	N.D.	N.D.
Orotate	N.D.	N.D.	N.D.	N.D.	68	N.D.	N.D.	N.D.	132	N.D.	N.D.	N.D.	N.D.	86	54	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.	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.	N.D.	N.D.	N.D.	N.D.
Pantothenate	7.2	6.5	6.2	5.8	9.4	9.5	15	8.7	27	30	29	22	36	28	30	37
p-Coumarate	N.D.	N.D.	26	N.D.	N.D.	43	27	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pelargonate	25	19	N.D.	15	21	31	25	18	15	N.D.	N.D.	15	34	47	24	42
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.	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.	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.	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.	N.D.	N.D.	N.D.	N.D.
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.	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.	N.D.	N.D.	N.D.	N.D.
Phthalate	6.2	5.9	5.0	3.1	3.7	2.7	2.3	2.6	5.2	6.4	4.9	3.4	3.8	4.8	3.3	3.6
p-Hydroxybenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	97	109	84	79	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.	2040	2323	2116	2985
Pimelate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	22	28	19	14	5.4	5.3	5.4	3.8
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.	N.D.	N.D.	N.D.	N.D.
Propionate	164	N.D.	247	N.D.	N.D.	238	N.D.	222	10329	12590	11955	4987	10023	16084	11062	10898
Prostaglandin E2	N.D.	N.D.	N.D.	N.D.	685	1022	688	835	1185	1427	1294	N.D.	7648	7321	9915	1678
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.	N.D.	N.D.	N.D.	N.D.
PRPP	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.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.	N.D.	N.D.	N.D.	N.D.
Pyruvate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	215	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Quinate	463	427	365	317	379	286	144	164	N.D.	N.D.	N.D.	N.D.	41	51	56	52
R5P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	22	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.	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.	19	19	15	25	10	N.D.	N.D.	20
S7P	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	53	43	27	75	N.D.	N.D.	N.D.	N.D.
Saccharate	265	374	379	91	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	4.1	4.3	3.2	1.8	N.D.	N.D.	2.6	N.D.	2.7	2.7	2.7	2.0	N.D.	1.9	1.7	3.7
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.	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.D.	N.D.	N.D.	N.D.
Sinapate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	235	261	283	328	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.	N.D.	N.D.	N.D.	N.D.
Succinate	107	95	155	107	213	80	163	86	164298	197902	160743	103702	17380	13155	18849	40141
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.	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.	N.D.	N.D.	N.D.	N.D.
Tartrate	N.D.	N.D.	N.D.	N.D.	8.6	10.0	13	7.2	N.D.	N.D.	N.D.	N.D.	50	58	47	15
Taurocholate	203	213	1243	250	890	1063	3034	1865	186	260	171	373	957	409	1091	2233
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.	N.D.	N.D.	N.D.	N.D.
Terephthalate	18	16	20	16	17	19	19	16	11	16	14	13	9.3	14	8.6	12
threo-beta-methylaspartate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	408	411	N.D.	612	832	681	519
Threonate	369	322	275	197	649	551	512	524	624	702	565	588	568	701	534	509
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.	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.	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.	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.	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.	N.D.	N.D.	N.D.	N.D.
UDP	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	9.5	N.D.	N.D.	12	N.D.	N.D.	N.D.	N.D.
UDP-glucose	N.D.	N.D.	N.D.	6.4	8.4	N.D.	N.D.	N.D.	41	64	45	48	N.D.	N.D.	N.D.	N.D.
UDP-glucuronate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	8.4	12	7.4	10	N.D.	N.D.	N.D.	N.D.
UDP-N-acetylglucosamine	N.D.	N.D.	4.6	6.8	15	N.D.	N.D.	N.D.	28	42	30	79	N.D.	N.D.	N.D.	N.D.
UMP	13	N.D.	23	14	8.5	N.D.	6.3	N.D.	46	45	35	99	37	48	29	78
Undecanoate	N.D.	N.D.	8.7	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	21	113	15	7.9
Urate	205	221	252	151	134	164	169	121	N.D.	73	N.D.	N.D.	55	49	37	45
UTP	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.D.	N.D.	N.D.	N.D.
Xanthurenate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	68	76	51	12	38	110	35	22
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.	N.D.	N.D.	N.D.	N.D.
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.	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.	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.	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.	N.D.	N.D.	N.D.	N.D.
2,3-Pyridinedicarboxylate	40	15	17	13	26	15	17	11	8.9	13	10	19	20	36	15	15
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.	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.	34	48	37	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.	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.	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.	64	51	44	128	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.	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.	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.	44	30	16	36	55	57	49	50
2-Hydroxybutyrate	N.D.	N.D.	N.D.	N.D.	23	23	25	19	41	62	50	54	31	35	27	26
2-Hydroxyglutarate	9.8	12	13	15	6.4	N.D.	14	N.D.	108	165	69	71	25	32	28	36
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.	23	22	23	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.D.	N.D.	N.D.	N.D.
2-Hydroxypentanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	192	228	188	383	80	110	95	52
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.	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.	114	186	111	120	4.1	1.5	3.1	4.5
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.	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.	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.	N.D.	N.D.	N.D.	N.D.
2-Oxoisopentanoate	N.D.	15	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.D.	16
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.	N.D.	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.	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.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.	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.	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.	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.	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.	N.D.	N.D.	N.D.	N.D.
3-Hydroxy-3-methylglutarate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	846	1201	743	537	N.D.	N.D.	N.D.	N.D.
3-Hydroxybutyrate	76	83	138	88	284	591	536	403	371	502	384	1691	1705	1394	1271	1051
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.	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.	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.	8.8	35	N.D.	5.3
3-Methylbutanoate	N.D.	N.D.	34	N.D.	N.D.	27	34	29	N.D.	N.D.	N.D.	N.D.	573	771	519	658
3PG	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.D.	N.D.	N.D.	N.D.
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.	N.D.	N.D.	N.D.	N.D.
3-Phenylpropionate	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.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.	N.D.	N.D.	N.D.	N.D.
4-Acetylbutyrate	18	N.D.	16	N.D.	13	15	16	10	15	16	15	9.5	15	16	12	14
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.	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.	92	103	67	N.D.	N.D.	N.D.	N.D.	N.D.
4-Methyl-2-oxopentanoate	12	18	20	N.D.	13	16	23	18	N.D.	N.D.	N.D.	N.D.	55	33	23	26
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.	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.	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.	N.D.	N.D.	N.D.	N.D.
4-Pyridoxate	8.9	6.5	8.3	2.8	5.8	5.1	4.2	3.2	24	29	23	16	7.0	11	5.8	3.7
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.	N.D.	N.D.	N.D.	N.D.
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.	N.D.	N.D.	N.D.	N.D.
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.D.	N.D.	N.D.	N.D.
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	quantified m/z	Formula
Acetyl CoA	C00024	403.5616	C23H38N7O17P3S
Adenosine 3',5'-diphosphate	C00054	426.0257	C10H15N5O10P2
Adenosine 5'-phosphosulfate	C00224	426.0160	C10H14N5O10PS
Adenylosuccinate	C03794	462.0701	C14H18N5O11P
Adipate	C06104	145.0527	C6H10O4
ADP	C00008	426.0258	C10H15N5O10P2
ADP-glucose	C00498	588.0773	C16H25N5O15P2
ADP-ribose	C00301	558.0668	C15H23N5O14P2
Allantoate	C00499	175.0491	C4H8N4O4
AMP	C00020	346.0590	C10H14N5O7P
ATP	C00002	505.9917	C10H16N5O13P3
Azelate	C08261	187.1001	C9H16O4
Barbiturate	C00813	127.0157	C4H4N2O3
Benzoate	C00180	121.0324	C7H6O2
Benzoylformate	C02137	149.0266	C8H6O3
Benzylsuccinate	C09816	207.0693	C11H12O4
Biotin	C00120	243.0845	C10H16N2O3S
Butyrate	C00246	87.0469	C4H8O2
cAMP	C00575	328.0491	C10H12N5O6P
Carbamoylaspartate	C00438	175.0379	C5H8N2O5
Carbamoylphosphate	C00169	139.9784	CH4NO5P
CDP	C00112	402.0145	C9H15N3O11P2
CDP-choline	C00307	547.1234	C14H26N4O11P2
cGMP	C00942	344.0432	C10H12N5O7P
Cholate	C00695	407.2840	C24H40O5
cIMP	C00943	329.0324	C10H11N4O7P
cis-Aconitate	C00417	173.0116	C6H6O6
Citraconate	C02226	129.0215	C5H6O4
Citramalate	C02614	147.0323	C5H8O5
Citrate	C00158	191.0225	C6H8O7
CMP	C00055	322.0471	C9H14N3O8P
CMP-N-acetylneuraminate	C00128	613.1428	C20H31N4O16P
CoA	C00010	382.5558	C21H36N7O16P3S
Crotonate	C01771	85.0318	C4H6O2
CTP	C00063	481.9806	C9H16N3O14P3
Cysteate	C00506	168.0000	C3H7NO5S
Cysteine S-sulfate	C05824	199.9722	C3H7NO5S2
Cysteine sulfinate	C00606	152.0046	C3H7NO4S
dADP	C00206	410.0307	C10H15N5O9P2
dAMP	C00360	330.0644	C10H14N5O6P
dATP	C00131	489.9967	C10H16N5O12P3
DCA	C04483	391.2899	C24H40O4
dCDP	C00705	386.0196	C9H15N3O10P2
dCMP	C00239	306.0532	C9H14N3O7P
dCTP	C00458	465.9861	C9H16N3O13P3
Deamido-NAD+	C00857	663.0886	C21H26N6O15P2
Decanoate	C01571	171.1416	C10H20O2
dGTP	C00286	505.9911	C10H16N5O13P3
DHAP	C00111	168.9934	C3H7O6P
Digalacturonate	C02273	369.0717	C12H18O13
Dihydroorotate	C00337	157.0271	C5H6N2O4
dITP	C01345	490.9811	C10H15N4O13P3
Dodecanedioate	C02678	229.1469	C12H22O4
Dodecanoate	C02679	199.1733	C12H24O2
dTDP	C00363	401.0200	C10H16N2O11P2
dTMP	C00364	321.0525	C10H15N2O8P
dTTP	C00459	480.9854	C10H17N2O14P3
dUDP	C01346	387.0038	C9H14N2O11P2
dUMP	C00365	307.0373	C9H13N2O8P
dUTP	C00460	466.9700	C9H15N2O14P3
F1,6P	C00354	338.9926	C6H14O12P2
F6P	C00085	259.0257	C6H13O9P
FAD	C00016	784.1522	C27H33N9O15P2
Folate	C00504	440.1361	C19H19N7O6
Fumarate	C00122	115.0056	C4H4O4
G1P	C00103	259.0258	C6H13O9P
G3P	C00661	168.9933	C3H7O6P
G6P	C00092	259.0251	C6H13O9P
Galacturonate 1-phosphate	C04037	273.0056	C6H11O10P
GDP	C00035	442.0209	C10H15N5O11P2
GDP-mannose	C00096	604.0730	C16H25N5O16P2
Gluconate	C00257	195.0536	C6H12O7
Glucosamine 6-phosphate	C00352	258.0417	C6H14NO8P
Glucuronate	C00191	193.0382	C6H10O7
Glutarate	C00489	131.0369	C5H8O4
Glycerate	C00258	105.0215	C3H6O4
Glycerophosphate	C00093	171.0085	C3H9O6P
Glycocholate	C01921	464.3048	C26H43NO6
Glycolate	C00160	75.0102	C2H4O3
Glyoxylate	C00048	72.9956	C2H2O3
GMP	C00144	362.0540	C10H14N5O8P
GTP	C00044	521.9859	C10H16N5O14P3
Heptanoate	C17714	129.0931	C7H14O2
Hexanoate	C01585	115.0781	C6H12O2
Hippurate	C01586	178.0541	C9H9NO3
Homovanillate	C05582	181.0532	C9H10O4
IDP	C00104	427.0098	C10H14N4O11P2
IMP	C00130	347.0421	C10H13N4O8P
Indolelactate	C02043	204.0708	C11H11NO3
Isethionate	C05123	124.9932	C2H6O4S
Isobutyryl CoA	C00630	417.5767	C25H42N7O17P3S
Isocitrate	C00311	191.0217	C6H8O7
Itaconate	C00490	129.0216	C5H6O4
ITP	C00081	506.9754	C10H15N4O14P3
Lactate	C00186	89.0264	C3H6O3
Malate	C00711	133.0161	C4H6O5
Malonate	C00383	103.0053	C3H4O4
Malonyl CoA	C00083	425.5567	C24H38N7O19P3S
Methanesulfonate	C11145	94.9827	CH4O3S
Methyl sulfate	C02704	110.9774	CH4O4S
(Methylthio)acetate	C03173	105.0042	C3H6O2S
m-Hydroxybenzoate	C00587	137.0271	C7H6O3
Mucate	C00879	209.0328	C6H10O8
N-Acetylaspartate	C01042	174.0434	C6H9NO5
N-Acetyl-beta-alanine	C01073	130.0527	C5H9NO3
N-Acetylglucosamine 1-phosphate	C04501	300.0524	C8H16NO9P
N-Acetylglucosamine 6-phosphate	C00357	300.0527	C8H16NO9P
N-Acetylglutamate	C00624	188.0592	C7H11NO5
N-Acetylleucine	C02710	172.1001	C8H15NO3
N-Acetylmethionine	C02712	190.0556	C7H13NO3S
N-Acetylmuramate	C02713	292.1068	C11H19NO8
N-Acetylneuraminate	C00270	308.1024	C11H19NO9
N-Acetylphenylalanine	C03519	206.0836	C11H13NO3
NAD+	C00003	662.1043	C21H27N7O14P2
NADH	C00004	664.1180	C21H29N7O14P2
NADP+	C00006	742.0697	C21H28N7O17P3
NADPH	C00005	371.5438	C21H30N7O17P3
N-Carbamylglutamate	C05829	189.0543	C6H10N2O5
N-Formylaspartate	C01044	160.0273	C5H7NO5
N-Formylmethionine	C03145	176.0412	C6H11NO3S
Nicotinate	C00253	122.0267	C6H5NO2
o-Coumarate	C01772	163.0418	C9H8O3
Octanoate	C06423	143.1094	C8H16O2
o-Hydroxybenzoate	C00805	137.0268	C7H6O3
o-Hydroxyhippurate	C07588	194.0488	C9H9NO4
O-Phosphoserine	C01005	184.0043	C3H8NO6P
Orotate	C00295	155.0119	C5H4N2O4
Orotidine 5'-monophosphate	C01103	367.0219	C10H13N2O11P
P1, P4-Di(adenosine-5') tetraphosphate	C01260	417.0233	C20H28N10O19P4
Pantothenate	C00864	218.1053	C9H17NO5
p-Coumarate	C00811	163.0421	C9H8O3
Pelargonate	C01601	157.1251	C9H18O2
Pentanoate	C00803	101.0624	C5H10O2
PEP	C00074	166.9776	C3H5O6P
Phenaceturate	C05598	192.0690	C10H11NO3
Phenyl phosphate	C02734	173.0030	C6H7O4P
Phenylpyruvate	C00166	163.0421	C9H8O3
Phosphonoacetate	C05682	138.9839	C2H5O5P
Phthalate	C01606	165.0212	C8H6O4
p-Hydroxybenzoate	C00156	137.0266	C7H6O3
p-Hydroxyphenylacetate	C00642	151.0423	C8H8O3
Pimelate	C02656	159.0683	C7H12O4
Porphobilinogen	C00931	225.0916	C10H14N2O4
Propionate	C00163	73.0316	C3H6O2
Prostaglandin E2	C00584	351.2196	C20H32O5
Prostaglandin F2alpha	C00639	353.2371	C20H34O5
PRPP	C00119	388.9488	C5H13O14P3
Pyrrole-2-carboxylate	C05942	110.0265	C5H5NO2
Pyruvate	C00022	87.0104	C3H4O3
Quinate	C00296	191.0584	C7H12O6
R5P	C00117	229.0150	C5H11O8P
Ribulose 1,5-diphosphate	C01182	308.9817	C5H12O11P2
Ru5P	C00199	229.0141	C5H11O8P
S7P	C05382	289.0365	C7H15O10P
Saccharate	C00818	209.0335	C6H10O8
Sebacate	C08277	201.1155	C10H18O4
Serine O-sulfate	C02703	183.9947	C3H7NO6S
Shikimate	C00493	173.0491	C7H10O5
Sinapate	C00482	223.0655	C11H12O5
Sorbitol 6-phosphate	C01096	261.0411	C6H15O9P
Succinate	C00042	117.0217	C4H6O4
Succinyl CoA	C00091	432.5647	C25H40N7O19P3S
Syringate	C10833	197.0483	C9H10O5
Tartrate	C00898	149.0105	C4H6O6
Taurocholate	C05122	514.2885	C26H45NO7S
TDP-glucose	C00842	563.0713	C16H26N2O16P2
Terephthalate	C06337	165.0216	C8H6O4
threo-beta-methylaspartate	C03618	146.0477	C5H9NO4
Threonate	C01620	135.0319	C4H8O5
Tiglate	C08279	99.0469	C5H8O2
trans-4-Hydroxy-3-methoxycinnamate	C01494	193.0480	C10H10O4
trans-Aconitate	C02341	173.0118	C6H6O6
trans-Cinnamate	C00423	147.0472	C9H8O2
Trehalose 6-phosphate	C00689	421.0798	C12H23O14P
UDP	C00015	402.9986	C9H14N2O12P2
UDP-glucose	C00029	565.0496	C15H24N2O17P2
UDP-glucuronate	C00167	579.0297	C15H22N2O18P2
UDP-N-acetylglucosamine	C00043	606.0777	C17H27N3O17P2
UMP	C00105	323.0315	C9H13N2O9P
Undecanoate	C17715	185.1568	C11H22O2
Urate	C00366	167.0253	C5H4N4O3
UTP	C00075	482.9644	C9H15N2O15P3
Xanthurenate	C02470	204.0329	C10H7NO4
XMP	C00655	363.0382	C10H13N4O9P
XTP	C00700	522.9705	C10H15N4O15P3
1-Aminoethylphosphonate	C03782	124.0188	C2H8NO3P
2',3'-cCMP	C02354	304.0375	C9H12N3O7P
2,3-DPG	C01159	264.9559	C3H8O10P2
2,3-Pyridinedicarboxylate	C03722	166.0166	C7H5NO4
2,4-Dihydroxypyrimidine-5-carboxylate	C03030	155.0119	C5H4N2O4
2,5-Dihydroxybenzoate	C00628	153.0209	C7H6O4
2-Amino-3-phosphonopropionate	C05672	168.0092	C3H8NO5P
2-Aminoethylphosphonate	C03557	124.0186	C2H8NO3P
2-Deoxyglucose 6-phosphate	C06369	243.0307	C6H13O8P
2-Deoxyribose 1-phosphate	C00672	213.0199	C5H11O7P
2-Furoate	C01546	111.0102	C5H4O3
2-Hydroxy-4-methylpentanoate	C03264	131.0734	C6H12O3
2-Hydroxybutyrate	C05984	103.0415	C4H8O3
2-Hydroxyglutarate	C02630	147.0323	C5H8O5
2-Hydroxyisobutyrate	-	103.0417	C4H8O3
2-Hydroxyoctanoate	-	159.1054	C8H16O3
2-Hydroxypentanoate	-	117.0573	C5H10O3
2-Hydroxyphenylacetate	C05852	151.0423	C8H8O3
2-Isopropylmalate	C02504	175.0638	C7H12O5
2-Oxoadipate	C00322	159.0323	C6H8O5
2-Oxobutyrate	C00109	101.0260	C4H6O3
2-Oxoglutarate	C00026	145.0165	C5H6O5
2-Oxoisopentanoate	C00141	115.0415	C5H8O3
2-Oxooctanoate	-	157.0892	C8H14O3
2PG	C00631	184.9883	C3H7O7P
2-Quinolinecarboxylate	C06325	172.0427	C10H7NO2
2-Thiopheneacetate	C02595	141.0046	C6H6O2S
3-(2-Hydroxyphenyl)propionate	C01198	165.0573	C9H10O3
3-(4-Hydroxyphenyl)propionate	C01744	165.0579	C9H10O3
3',5'-Cyclic dAMP	C00968	312.0537	C10H12N5O5P
3'-AMP	C01367	346.0595	C10H14N5O7P
3-Hydroxy-3-methylglutarate	C03761	161.0483	C6H10O5
3-Hydroxybutyrate	C01089	103.0417	C4H8O3
3-Hydroxypropionate	C01013	89.0262	C3H6O3
3-Indolebutyrate	C11284	202.0900	C12H13NO2
3-Indoxyl sulfate	-	212.0052	C8H7NO4S
3-Methylbutanoate	C08262	101.0619	C5H10O2
3PG	C00197	184.9884	C3H7O7P
3-Phenyllactate	C05607	165.0575	C9H10O3
3-Phenylpropionate	C05629	149.0620	C9H10O2
3-Ureidopropionate	C02642	131.0479	C4H8N2O3
4-Acetylbutyrate	C02129	129.0571	C6H10O3
4-Hydroxy-3-methoxymandelate	C05584	197.0489	C9H10O5
4-Hydroxymandelate	C11527	167.0382	C8H8O4
4-Methyl-2-oxopentanoate	C00233	129.0568	C6H10O3
4-Methylthio-2-oxobutyrate	C01180	147.0134	C5H8O3S
4-Oxohexanoate	-	129.0574	C6H10O3
4-Oxopentanoate	-	115.0415	C5H8O3
4-Pyridoxate	C00847	182.0484	C8H9NO4
6-Hydroxyhexanoate	C06103	131.0735	C6H12O3
6-Phosphogluconate	C00345	275.0209	C6H13O10P
10-Hydroxydecanoate	C02774	187.1364	C10H20O3
METABOLITES_END
#END