#METABOLOMICS WORKBENCH YohkoYoshida_20211013_205201 DATATRACK_ID:2889 STUDY_ID:ST001961 ANALYSIS_ID:AN003197 PROJECT_ID:PR001248
VERSION             	1
CREATED_ON             	October 26, 2021, 5:21 pm
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics of brown adipose tissue in murine heart failure model
PR:PROJECT_TYPE                  	untargeted CE-TOF/MS metabolomic profiling
PR:PROJECT_SUMMARY               	Brown adipose tissue (BAT) was initially characterised as a thermogenic organ,
PR:PROJECT_SUMMARY               	and recent studies have suggested it plays a crucial role in maintaining
PR:PROJECT_SUMMARY               	systemic metabolic health. In this project, we demonstrated that alteration of
PR:PROJECT_SUMMARY               	BAT function contributes to development of heart failure through disorientation
PR:PROJECT_SUMMARY               	in choline metabolism. To analyze the changes of metabolites, we conducted the
PR:PROJECT_SUMMARY               	CE-TOF/MS analysis using BAT from TAC (thoracic aortic constriction) or
PR:PROJECT_SUMMARY               	sham-operated mice. In BAT from TAC-operated mice, we found increase of choline
PR:PROJECT_SUMMARY               	and glycerophosphorylcholine and a decrease of phosphorylcholine, suggesting
PR:PROJECT_SUMMARY               	that BAT dysfunction induces the disorientation of choline metabolism.
PR:INSTITUTE                     	Juntendo University
PR:DEPARTMENT                    	Department of Cardiovascular Biology and Medicine
PR:LAST_NAME                     	Yoshida
PR:FIRST_NAME                    	Yohko
PR:ADDRESS                       	2-1-1, Hongo, Bunkyo-ku, Tokyo, Tokyo, 1138421, Japan
PR:EMAIL                         	yohko105@yahoo.co.jp
PR:PHONE                         	+81-3-3813-3111
#STUDY
ST:STUDY_TITLE                   	Metabolomics of brown adipose tissue in murine heart failure model
ST:STUDY_TYPE                    	untargeted CE-TOF/MS metabolomic profiling
ST:STUDY_SUMMARY                 	Brown adipose tissue (BAT) was initially characterised as a thermogenic organ,
ST:STUDY_SUMMARY                 	and recent studies have suggested it plays a crucial role in maintaining
ST:STUDY_SUMMARY                 	systemic metabolic health. In this project, we demonstrated that alteration of
ST:STUDY_SUMMARY                 	BAT function contributes to development of heart failure through disorientation
ST:STUDY_SUMMARY                 	in choline metabolism. To analyze the changes of metabolites, we conducted the
ST:STUDY_SUMMARY                 	CE-TOF/MS analysis using BAT from TAC (thoracic aortic constriction) or
ST:STUDY_SUMMARY                 	sham-operated mice. In BAT from TAC-operated mice, we found increase of choline
ST:STUDY_SUMMARY                 	and glycerophosphorylcholine and a decrease of phosphorylcholine, suggesting
ST:STUDY_SUMMARY                 	that BAT dysfunction induces the disorientation of choline metabolism.
ST:INSTITUTE                     	Juntendo University
ST:DEPARTMENT                    	Department of Cardiovascular Biology and Medicine
ST:LAST_NAME                     	Yoshida
ST:FIRST_NAME                    	Yohko
ST:ADDRESS                       	2-1-1, Hongo, Bunkyo-ku, Tokyo, Tokyo, 1138421, Japan
ST:EMAIL                         	yohko105@yahoo.co.jp
ST:PHONE                         	+81-3-3813-3111
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENDER                        	Male
#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           	-	-	Group:-	Organ=-; RAW_FILE_NAME=Anion; RAW_FILE_NAME=Cation
SUBJECT_SAMPLE_FACTORS           	-	1B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=1 B.d; RAW_FILE_NAME=B1.d
SUBJECT_SAMPLE_FACTORS           	-	2B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=2 B.d; RAW_FILE_NAME=B2.d
SUBJECT_SAMPLE_FACTORS           	-	3B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=3 B.d; RAW_FILE_NAME=B3.d
SUBJECT_SAMPLE_FACTORS           	-	4B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=4 B.d; RAW_FILE_NAME=B4.d
SUBJECT_SAMPLE_FACTORS           	-	6B	Group:Sham-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=6 B.d; RAW_FILE_NAME=B6.d
SUBJECT_SAMPLE_FACTORS           	-	7B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=7 B.d; RAW_FILE_NAME=B7.d
SUBJECT_SAMPLE_FACTORS           	-	9B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=9 B.d; RAW_FILE_NAME=B9.d
SUBJECT_SAMPLE_FACTORS           	-	10B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=10 B.d; RAW_FILE_NAME=B10.d
SUBJECT_SAMPLE_FACTORS           	-	11B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=11 B.d; RAW_FILE_NAME=B11.d
SUBJECT_SAMPLE_FACTORS           	-	12B	Group:TAC-operated	Organ=mouse brown adipose tissue (BAT); RAW_FILE_NAME=12 B.d; RAW_FILE_NAME=B12.d
#COLLECTION
CO:COLLECTION_SUMMARY            	Brown adipose tissue (BAT) was excised from the mice and immediately frozen in
CO:COLLECTION_SUMMARY            	liquid nitrogen.
CO:SAMPLE_TYPE                   	Adipose tissue
#TREATMENT
TR:TREATMENT_SUMMARY             	All mice were randomly allocated for surgical procedures under blinded
TR:TREATMENT_SUMMARY             	condition. Thoracic aortic constriction (TAC) was performed in 11-week-old male
TR:TREATMENT_SUMMARY             	mice, and sample was collected 2 weeks after surgery. Sham-operated mice
TR:TREATMENT_SUMMARY             	underwent the same procedures, except for aortic constriction.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	To extract metabolites, 40~50mg snap-frozen samples were completely homogenized
SP:SAMPLEPREP_SUMMARY            	by Shake Master NEO (Bio Medical Science) in 500uL of methanol containing
SP:SAMPLEPREP_SUMMARY            	L-methionine sulfone (Wako 502-76641), methionine sulfone (MES, Dojindo
SP:SAMPLEPREP_SUMMARY            	349-01623), and D-camphor-10-sulfonic acid sodium salt (CSA, Wako 037-01032)
SP:SAMPLEPREP_SUMMARY            	(all at 20 μM). After adding CHCl3 (500 μl) and distilled water (200 μl) with
SP:SAMPLEPREP_SUMMARY            	thorough mixing, centrifugation was performed at 4,600g for 15 min at 4°C. Then
SP:SAMPLEPREP_SUMMARY            	the aqueous layer (300 μl) was collected and transferred to a 5-kDa cutoff
SP:SAMPLEPREP_SUMMARY            	filter (UltrafreeMC-PLHCC; Human Metabolome Technologies, UFC3LCCNB-HMT).
SP:SAMPLEPREP_SUMMARY            	Centrifugation was performed at 9,100g for 3 hours at 20°C, after which the
SP:SAMPLEPREP_SUMMARY            	filtrate was centrifugally concentrated and dissolved in 50μl distilled water
SP:SAMPLEPREP_SUMMARY            	containing reference compounds (200 μM each of 3-aminopyrrolidine and
SP:SAMPLEPREP_SUMMARY            	trimesate).
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	None (Direct infusion)
CH:INSTRUMENT_NAME               	none
CH:COLUMN_NAME                   	none
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6224 TOF
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Automatic recalibration of each acquired spectrum was performed using reference
MS:MS_COMMENTS                   	masses of reference standards ([2MeOH13Cisotope]-, m/z 66.06306), and
MS:MS_COMMENTS                   	([Hexakis(2,2-difluoroethoxy)phosphazene]-, m/z 622.028963). Exact mass data
MS:MS_COMMENTS                   	were acquired at the rate of 1.5 cycles/s over a 50 to 1,000 m/z range. Raw
MS:MS_COMMENTS                   	CE-TOFMS data were processed using Master Hands ver. 2.17.0.8 software for the
MS:MS_COMMENTS                   	quantification of metabolites.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	nmol/g
MS_METABOLITE_DATA_START
Samples	1B	2B	3B	4B	6B	7B	9B	10B	11B	12B
Factors	Group:Sham-operated	Group:Sham-operated	Group:Sham-operated	Group:Sham-operated	Group:Sham-operated	Group:TAC-operated	Group:TAC-operated	Group:TAC-operated	Group:TAC-operated	Group:TAC-operated
Urea	3983	3592	2759	2924	3254	3813	3667	2823	2824	3071
Pyrazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Aminopropionitrile	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methylguanidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isobutylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1,3-Diaminopropane	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gly	1015	692	521	571	593	484	569	497	591	531
Trimethylamine N-oxide	4.2	2.5	2.0	2.3	2.3	1.7	4.5	1.2	2.1	1.8
Isopropanolamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hydroxyurea	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Trimethylsulfonium	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isoamylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Putrescine(1,4-Butanediamine)	2.2	2.1	1.6	2.0	2.1	2.2	2.0	N.D.	N.D.	1.6
beta-Ala	27	18	13	15	18	19	16	24	12	16
Ala	1462	1325	598	953	1293	532	885	911	1061	850
Sarcosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Aminopropane-1,2-diol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Aniline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Hydroxymethylimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methyl-2-pyrrolidinone	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cyclohexylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Aminocyclopropane-1-carboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Betaine aldehyde	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Spermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hexylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cadaverine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
GABA	2.8	2.0	3.8	1.8	3.1	3.6	1.5	N.D.	4.1	2.7
3-Aminoisobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2AB	6.5	4.7	3.4	3.5	5.4	4.4	6.4	5.5	4.8	5.9
N-Methylalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N,N-Dimethylglycine	4.5	4.1	3.2	3.2	4.5	4.9	N.D.	N.D.	4.2	4.6
Choline	293	234	219	239	279	336	406	365	254	332
2,3-Diaminopropionate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ser	360	200	171	160	180	112	165	152	149	185
Diethanolamine	26	9.2	5.1	3.4	5.9	8.0	5.9	4.5	11	10
N-Methylaniline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hypotaurine	325	276	252	332	205	31	69	79	62	188
2-Aminophenol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cytosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Histamine	38	29	16	19	27	24	30	34	25	24
Uracil	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Carnosine	58	12	9.6	16	6.8	12	8.4	6.1	9.4	11
Creatinine	13	7.8	6.5	8.1	6.9	6.9	7.0	6.5	7.3	7.1
Muscimol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
beta-Cyanoalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dihydrouracil	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pro	100	71	60	55	59	55	56	53	61	61
Guanidinoacetate	N.D.	5.7	5.2	5.8	4.4	6.9	N.D.	5.9	N.D.	N.D.
5-Aminovalerate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Val	152	123	86	98	123	113	116	118	151	120
Betaine	557	536	385	358	340	117	224	320	119	287
Benzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,4-Diaminobutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Amino-3-hydroxybutyrate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homoserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Alpha-Methylserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Thr	253	153	165	139	175	93	127	117	134	166
Purine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzamidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cys	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Benzamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenethylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
alpha-Methylbenzylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2,4-Dimethylaniline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Isonicotinamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nicotinamide	271	372	348	294	304	265	331	340	325	401
Picolinamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Chloroalanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Taurine	11202	9480	8903	9406	9239	6532	8365	7779	8043	9774
5-Methylcytosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methylhistamine	7.2	6.3	4.4	5.8	7.9	5.3	6.7	7.0	4.5	6.7
Imidazole-4-acetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Thymine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Melamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Amino-1-cyclopentanecarboxylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pipecolate	3.1	3.1	2.9	2.6	2.5	5.0	3.5	3.4	2.9	2.9
Metformin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Octylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylputrescine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Agmatine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Aminolevulinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Hydroxyproline	52	33	28	27	21	24	20	21	23	21
Creatine	5008	3221	3157	3809	3144	2307	2663	2387	3129	3135
6-Aminohexanoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
beta-Leucine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ile	59	44	34	33	44	45	44	45	66	48
Leu	101	84	62	69	87	88	86	87	121	90
Bis(3-aminopropyl)amine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gly-Gly	4.4	5.1	4.7	4.7	4.2	1.9	3.9	4.8	4.4	5.2
Asn	46	40	27	28	30	38	30	33	44	29
Ornithine	22	11	7.4	6.7	9.4	8.3	10	6.3	9.5	8.2
Asp	481	578	284	377	501	484	472	557	463	401
2-Aminobenzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homocysteine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adenine	2.7	3.0	2.4	2.5	3.0	2.0	2.7	2.4	2.5	2.9
Hypoxanthine	36	39	36	25	41	46	51	55	45	48
1-Methylnicotinamide	3.7	3.6	2.4	1.6	2.4	4.4	3.9	3.3	3.5	2.3
p-Aminobenzoate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Trigonelline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Anthranilate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phenylethanolamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tyramine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Urocanate	12	N.D.	N.D.	4.6	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
6-Hydroxynicotinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tropinone	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Histidinol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tropine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ectoine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Methyl-5-thiazoleethanol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Proline betaine	2.8	3.8	2.5	3.2	2.3	5.3	3.4	2.6	3.7	2.8
N1,N12-Diacetylspermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
gamma-Guanidinobutyrate	N.D.	N.D.	N.D.	0.54	N.D.	0.87	N.D.	N.D.	N.D.	N.D.
Acetylcholine	0.77	N.D.	0.23	0.27	N.D.	0.26	N.D.	N.D.	N.D.	N.D.
gamma-Butyrobetaine	19	19	17	18	18	15	14	14	13	18
Lysinamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Spermidine	11	10	5.9	7.4	8.0	4.9	5.9	4.4	5.1	9.8
Gln	1569	978	1412	1100	1178	705	797	787	966	1349
5,6-Dimethylbenzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Lys	255	118	98	101	102	105	112	95	106	107
Trientine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glu	1051	1431	707	852	1145	795	848	815	1165	1174
O-Acetylserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nornicotine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Met	43	35	29	24	23	25	28	25	27	24
3-Methyladenine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
6-Methylaminopurine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Guanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Amantadine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Xanthine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxyanthranilate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-Aminosalicylate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Dopamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
4-(beta-Acetylaminoethyl)imidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pseudopelletierine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
His	84	44	39	38	45	43	46	40	45	48
beta-Imidazolelactate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ibotenate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Allantoin	355	366	371	274	395	456	385	461	390	366
Indole-3-acetaldehyde	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Betonicine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylvaline	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ala-Ala	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tryptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
alpha-Aminoadipate	12	13	8.9	9.8	12	7.4	9.7	9.8	9.3	9.0
N-Methylglutamate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Indole-3-ethanol	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Carnitine	1154	1305	1155	1141	1346	1026	1351	1295	1026	1476
2-Deoxystreptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Hydroxylysine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Nicotine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
S-Methylmethionine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methionine sulfoxide	5.1	N.D.	2.5	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
7-Methylguanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Methylguanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phe	56	43	38	38	42	41	44	42	45	44
Taurocyamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxal	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Methoxytyramine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Synephrine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Noradrenaline	2.9	3.5	3.4	3.8	2.6	N.D.	N.D.	2.8	2.4	2.2
3-Methylhistidine	6.0	4.6	3.7	4.8	3.7	7.9	6.0	5.2	4.7	4.8
Diphenylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Indole-3-acetamide	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylornithine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-gamma-Ethylglutamine	2.1	2.2	1.3	1.5	2.0	2.4	1.8	1.7	0.87	2.0
Arg	95	45	41	38	41	44	46	40	46	47
Gramine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-omega-Methyltryptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Guanidinosuccinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Indole-3-acetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2-Guanidinobenzimidazole	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Citrulline	45	30	27	26	24	28	24	22	21	32
Canavanine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Serotonin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Alliin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cys-Gly	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Xanthopterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Mannosamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glucosamine	1.1	N.D.	1.7	N.D.	1.3	1.3	0.87	1.0	1.1	0.82
n-Butyl a-Picolinate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Methionine sulfoximine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tyr	69	49	42	41	39	40	40	41	42	45
Harman	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Phosphorylcholine	280	63	145	158	119	60	81	55	32	144
Epinephrine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-alpha,N-alpha-Dimethylhistidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1-Acetylspermidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N8-Acetylspermidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Gly-Leu	3.3	5.9	4.8	4.0	3.1	3.1	2.3	1.6	4.6	1.8
N-epsilon-Acetyllysine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N6,N6,N6-Trimethyllysine	5.2	4.8	2.6	2.9	4.9	3.8	4.3	3.4	5.2	4.1
Castanospermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Methoxytryptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Hydroxyindoleacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
SAH	3.1	3.7	2.6	3.0	3.6	3.0	4.0	4.6	3.4	4.4
Glucosaminate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Tyrosine methyl ester										
DOPA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylhistidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
SAM+	12	12	9.7	9.5	9.6	6.5	9.3	9.1	9.1	10
Arginine ethyl ester	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
ADMA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
SDMA	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Acetylcarnitine	297	261	164	261	240	147	149	124	247	204
Trp	22	23	19	20	21	19	20	20	21	21
5-Methoxyindoleacetate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Kynurenine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cysteine-glutathione disulphide -Divalent	2.9	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Desthiobiotin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
beta-Ala-Lys	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Methoxy-N,N-dimethyltryptamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
o-Succinylhomoserine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
trans-Zeatin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Hydroxytryptophan	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosylamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N-Acetylglucosamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cystathionine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Hydroxykynurenine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2'-Deoxycytidine	N.D.	N.D.	N.D.	0.79	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1,N8-Diacetylspermidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
gamma-Glu-2AB	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Melatonin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Sepiapterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
7,8-Dihydrobiopterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Cystine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Anserine	125	29	21	43	N.D.	23	17	16	29	22
Homocarnosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Methyl-2'-deoxycytidine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Thymidine	88	92	105	79	115	100	71	78	96	83
Cytidine	6.7	5.6	4.7	5.2	5.7	5.2	5.6	6.3	5.6	6.3
Uridine	30	40	39	36	37	49	47	56	47	49
N1-Acetylspermine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N1-Acetylspermine_divalent	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Octopine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Pyridoxamine 5'-phosphate	3.3	3.3	N.D.	N.D.	1.9	2.3	2.9	2.5	2.5	N.D.
gamma-Glu-cys	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Muramate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5'-Deoxyadenosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Purine riboside	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
2'-Deoxyinosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
7,8-Dihydroneopterin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glycerophosphorylcholine	2289	2224	1508	1230	1842	5310	2910	2580	3590	1856
Thiamine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
N6-Methyl-2'-deoxyadenosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Adenosine	17	15	15	12	16	9.1	11	7.4	9.9	9.7
2'-Deoxyguanosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Homocystine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Inosine	32	37	36	23	40	46	37	40	43	30
Glu-Glu	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Saccharopine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
1-Methyladenosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Guanosine	2.5	2.4	3.1	1.5	2.4	3.7	3.0	2.8	3.1	1.5
Xanthosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Ophthalmate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Argininosuccinate	3.9	2.2	2.8	2.7	N.D.	3.6	3.3	2.6	N.D.	N.D.
5-Methylthioadenosine	3.2	2.9	3.4	2.5	3.0	2.1	2.1	2.3	2.4	2.7
Glutathione(ox)	301	283	273	275	287	155	235	200	243	251
N-alpha-Benzenolarginine ethylester	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3-Iodotyrosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Glutathione(red)	103	135	58	87	85	59	192	129	57	127
Phe-Phe	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
AICAR (5-Aminoimidazole-4-carboxamide ribotide)	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Thiamine monophosphate	5.9	8.6	6.1	5.3	6.4	8.0	8.1	9.2	7.6	7.0
Tetrahydropalmatine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
TRH	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Riboflavin	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
S-Lactoylglutathione	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
Leu-Leu-Tyr	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3,5-Diiodo-tyrosine	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
5-Methyltetrahydrofolate	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.
3,3',5-Triiodothyronine	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	RefMet name	KEGG ID
Urea	Urea	C00086
Pyrazole	1H-pyrazole	C00481
3-Aminopropionitrile	-	C05670
Methylguanidine	Methylguanidine	C02294
Isobutylamine	-	C02787
1,3-Diaminopropane	1,3-Diaminopropane	C00986
Gly	Glycine	C00037
Trimethylamine N-oxide	Trimethylamine N-oxide	C01104
Isopropanolamine	Isopropanolamine	C05771
Hydroxyurea	Hydroxyurea	C07044
Trimethylsulfonium	Trimethyl sulfonium	C01008
Cysteamine	Cysteamine	C01678
Isoamylamine	3-Methyl-1-butylamine	C02640
Putrescine(1,4-Butanediamine)	Putrescine	C00134
beta-Ala	beta-Alanine	C00099
Ala	Alanine	C00041
Sarcosine	Sarcosine	C00213
3-Aminopropane-1,2-diol	(S)-3-Amino-1,2-propanediol	C06057
Aniline	Aniline	C00292
4-Hydroxymethylimidazole	Imidazole-4-methanol	C05562
1-Methyl-2-pyrrolidinone	-	C11118
Cyclohexylamine	Cyclohexylamine	C00571
1-Aminocyclopropane-1-carboxylate	1-Aminocyclopropanecarboxylic acid	C01234
Betaine aldehyde	Betaine aldehyde	C00576
Spermine	Spermine	C00750
Hexylamine	Hexylamine	C08306
Cadaverine	Cadaverine	C01672
GABA	gamma-Aminobutyric acid	C00334
3-Aminoisobutyrate	3-Aminoisobutanoic acid	C05145
2AB	2S-Aminobutyric acid	C02356
N-Methylalanine	N-Methylalanine	C02721
N,N-Dimethylglycine	Dimethylglycine	C01026
Choline	Choline	C00114
2,3-Diaminopropionate	2,3-Diaminopropionic acid	C06393
Ser	Serine	C00065
Diethanolamine	Diethanolamine	C06772
N-Methylaniline	N-Methylaniline	C02299
Hypotaurine	Hypotaurine	C00519
2-Aminophenol	2-Aminophenol	C01987
Cytosine	Cytosine	C00380
Histamine	Histamine	C00388
Uracil	Uracil	C00106
Carnosine	Carnosine	C00386
Creatinine	Creatinine	C00791
Muscimol	-	C08311
beta-Cyanoalanine	Cyanoalanine	C02512
Dihydrouracil	Dihydrouracil	C00429
Pro	Proline	C00148
Guanidinoacetate	Guanidoacetic acid	C00581
5-Aminovalerate	5-Aminopentanoic acid	C00431
Val	Valine	C00183
Betaine	Betaine	C00719
Benzimidazole	1H-Benzimidazole	C02009
2,4-Diaminobutyrate	2,4-Diaminobutyric acid	C03283
4-Amino-3-hydroxybutyrate	-	C03678
Homoserine	Homoserine	C00263
Alpha-Methylserine	Alpha-Methylserine	C02115
Thr	Threonine	C00188
Purine	Purine	C15587
Benzamidine	Benzamidine	C01784
Cys	Cysteine-S-sulfate	C00097
Benzamide	Benzamide	C09815
Phenethylamine	Phenylethylamine	C05332
alpha-Methylbenzylamine	-	C02455
2,4-Dimethylaniline	2,4-Dimethylaniline	C11003
Isonicotinamide	-	C02421
Nicotinamide	Niacinamide	C00153
Picolinamide	Picolinamide	C01950
3-Chloroalanine	-	C02635
Taurine	Taurine	C00245
5-Methylcytosine	5-Methylcytosine	C02376
1-Methylhistamine	1-Methylhistamine	C05127
Imidazole-4-acetate	Imidazoleacetic acid	C02835
Thymine	Thymine	C00178
Melamine	Melamine	C08737
1-Amino-1-cyclopentanecarboxylate	-	C03969
Pipecolate	Pipecolic acid	C00408
Metformin	Metformin	C07151
Octylamine	Octylamine	C01740
N-Acetylputrescine	N-Acetylputrescine	C02714
Agmatine	Agmatine	C00179
5-Aminolevulinate	5-Amino-levulinic acid	C00430
Hydroxyproline	Hydroxyproline	C01015
Creatine	Creatine	C00300
6-Aminohexanoate	Aminocaproic acid	C02378
beta-Leucine	beta-Leucine	C02486
Ile	Isoleucine	C00407
Leu	Leucine	C00123
Bis(3-aminopropyl)amine	Norspermidine	C03375
Gly-Gly	Gly-Gly	C02037
Asn	Asparagine	C00152
Ornithine	Ornithine	C00077
Asp	Aspartic acid	C00049
2-Aminobenzimidazole	-	C10901
Homocysteine	Homocysteine	C00155
Adenine	Adenine	C00147
Hypoxanthine	Hypoxanthine	C00262
1-Methylnicotinamide	1-Methyl nicotinamide	C02918
p-Aminobenzoate	P-Aminobenzoic acid	C00568
Trigonelline	Trigonelline	C01004
Anthranilate	2-Aminobenzoic acid	C00108
Phenylethanolamine	2-Hydroxyphenethylamine	C02735
Tyramine	Tyramine	C00483
Urocanate	Urocanic acid	C00785
6-Hydroxynicotinate	6-Hydroxynicotinic acid	C01020
Tropinone	Tropinone	C00783
Histidinol	L-Histidinol	C00860
Tropine	-	C00729
Ectoine	Ectoine	C06231
4-Methyl-5-thiazoleethanol	-	C04294
Proline betaine	Proline betaine	C10172
N1,N12-Diacetylspermine	N1,N12-Diacetylspermine	C03413
gamma-Guanidinobutyrate	4-Guanidinobutanoic acid	C01035
Acetylcholine	Acetylcholine	C01996
gamma-Butyrobetaine	3-Dehydroxycarnitine	C01181
Lysinamide	Lysinamide	C01930
Spermidine	Spermidine	C00315
Gln	Glutamine	C00064
5,6-Dimethylbenzimidazole	Dimethylbenzimidazole	C03114
Lys	Lysine	C00047
Trientine	-	C07166
Glu	Glutamic acid	C00025
O-Acetylserine	O-Acetylserine	C00979
Nornicotine	Nornicotine	C06524
Met	Methionine	C00073
3-Methyladenine	3-Methyladenine	C00913
6-Methylaminopurine	-	C08434
Guanine	Guanine	C00242
Amantadine	-	C06818
Xanthine	Xanthine	C00385
3-Hydroxyanthranilate	3-Hydroxyanthranilic acid	C00632
4-Aminosalicylate	-	C02518
Dopamine	Dopamine	C03758
4-(beta-Acetylaminoethyl)imidazole	N-Acetylhistamine	C05135
Pseudopelletierine	psi-Pelletierine	C10865
His	Histidine	C00135
beta-Imidazolelactate	Imidazolelactic acid	C05568
Ibotenate	-	C10600
Allantoin	Allantoin	C01551
Indole-3-acetaldehyde	Indoleacetaldehyde	C00637
Betonicine	Betonicine	C08269
N-Acetylvaline	N-Acetylvaline	-
Ala-Ala	Ala-Ala	C00993
Tryptamine	Tryptamine	C00398
alpha-Aminoadipate	-	C00956
N-Methylglutamate	N-Methyl-glutamic acid	C01046
Indole-3-ethanol	Tryptophanol	C00955
Carnitine	Carnitine	C00318
2-Deoxystreptamine	-	C02627
5-Hydroxylysine	5-Hydroxylysine	C16741
Nicotine	(R)-Nicotine	C00745
Pterin	Pterin	C00715
S-Methylmethionine	-	C03172
Methionine sulfoxide	Methionine sulfoxide	C02989
7-Methylguanine	7-Methylguanine	C02242
3-Methylguanine	3-Methylguanine	C02230
Phe	Phenylalanine	C00079
Taurocyamine	Taurocyamine	C01959
Pyridoxal	Pyridoxal	C00250
3-Methoxytyramine	3-Methoxytyramine	C05587
Synephrine	Synephrine	C04548
Pyridoxamine	Pyridoxamine	C00534
Pyridoxine	Pyridoxine	C00314
Noradrenaline	Xi-Norepinephrine	C00547
3-Methylhistidine	3-Methylhistidine	C01152
Diphenylamine	Diphenylamine	C11016
Indole-3-acetamide	1H-Indole-3-acetamide	C02693
N-Acetylornithine	N-Acetylornithine	C00437
N-gamma-Ethylglutamine	-	C01047
Arg	Arginine	C00062
Gramine	-	C08304
N-omega-Methyltryptamine	N-Methyltryptamine	C06213
Guanidinosuccinate	Guanidinosuccinic acid	C03139
Indole-3-acetate	Indoleacetic acid	C00954
2-Guanidinobenzimidazole	-	C10898
Citrulline	Citrulline	C00327
Canavanine	Canavanine	C00308
Serotonin	Serotonin	C00780
Alliin	Alliin	C08265
Cys-Gly	Cys-Gly	C01419
Xanthopterin	Xanthopterin	-
Mannosamine	2-Amino-2-deoxy-D-mannose	C03570
Glucosamine	Glucosamine	C00329
n-Butyl a-Picolinate	-	-
Methionine sulfoximine	Methionine sulfoximine	C03510
Tyr	Tyrosine	C00082
Harman	Harman	C09209
Phosphorylcholine	Choline phosphate	C00588
Epinephrine	Epinephrine	C00788
N-alpha,N-alpha-Dimethylhistidine	N,N-Dimethylhistidine	C04259
N1-Acetylspermidine	N1-Acetylspermidine	C00612
N8-Acetylspermidine	N8-Acetylspermidine	C01029
Gly-Leu	Gly-Leu	C02155
N-epsilon-Acetyllysine	N6-Acetyllysine	C02727
N6,N6,N6-Trimethyllysine	N-6-Trimethyllysine	C03793
Castanospermine	Castanospermine	C02256
5-Methoxytryptamine	5-Methoxytryptamine	C05659
5-Hydroxyindoleacetate	5-Hydroxyindoleacetic acid	C05635
SAH	S-Adenosylhomocysteine	C00021
Glucosaminate	Glucosaminic acid	C03752
Tyrosine methyl ester	-	C03404
DOPA	DOPA	C00355
N-Acetylhistidine	N-Acetylhistidine	C02997
SAM+	S-Adenosylmethionine	C00019
Arginine ethyl ester	-	C01404
ADMA	Dimethylarginine	C03626
SDMA	Symmetric dimethyl-arginine	-
o-Acetylcarnitine	CAR 2:0	C02571
Trp	Tryptophan	C00078
5-Methoxyindoleacetate	5-Methoxyindoleacetic acid	C05660
Kynurenine	Kynurenine	C00328
Cysteine-glutathione disulphide -Divalent	-	-
Desthiobiotin	-	C01909
beta-Ala-Lys	-	C05341
5-Methoxy-N,N-dimethyltryptamine	-	C08309
o-Succinylhomoserine	o-Succinylhomoserine	C01118
trans-Zeatin	trans-Zeatin	C00371
5-Hydroxytryptophan	5-Hydroxy-tryptophan	C00643
N-Acetylglucosylamine	N-Acetyl-beta-glucosaminylamine	C01239
N-Acetylglucosamine	N-Acetyl-D-glucosamine	C00140
Cystathionine	Cystathionine	C02291
3-Hydroxykynurenine	Hydroxykynurenine	C02794
2'-Deoxycytidine	Deoxycytidine	C00881
N1,N8-Diacetylspermidine	N1,N8-Diacetylspermidine	-
gamma-Glu-2AB	gamma-Glutamyl-2-aminobutyrate	-
Melatonin	Melatonin	C01598
Sepiapterin	Sepiapterin	C00835
7,8-Dihydrobiopterin	-	C02953
Cystine	Cystine	C00491
Anserine	Anserine	C01262
Homocarnosine	Homocarnosine	C00884
5-Methyl-2'-deoxycytidine	5-Methyl-2'-deoxycytidine	C03592
Thymidine	Thymidine	C00214
Cytidine	Cytidine	C00475
Uridine	Uridine	C00299
N1-Acetylspermine	N1-Acetylspermine	C02567
N1-Acetylspermine_divalent	N1-Acetylspermine	C02567
Octopine	Octopine	C04137
Pyridoxamine 5'-phosphate	Pyridoxamine 5'-phosphate	C00647
gamma-Glu-cys	gamma-Glutamylcysteine	C00669
Muramate	-	C06470
5'-Deoxyadenosine	5'-Deoxyadenosine	C05198
Purine riboside	Nebularine	C01736
2'-Deoxyinosine	Deoxyinosine	C05512
7,8-Dihydroneopterin	7,8-Dihydroneopterin	C04874
Glycerophosphorylcholine	sn-Glycero-3-phosphocholine	C00670
Thiamine	Thiamine	C00378
N6-Methyl-2'-deoxyadenosine	N6-Methyl-2'-deoxyadenosine	C03795
Adenosine	Adenosine	C00212
2'-Deoxyguanosine	Deoxyguanosine	C00330
Homocystine	Homocystine	C01817
Inosine	Inosine	C00294
Glu-Glu	Glu-Glu	C01425
Saccharopine	Saccharopine	C00449
1-Methyladenosine	1-Methyladenosine	C02494
Guanosine	Guanosine	C00387
Xanthosine	Xanthosine	C01762
Ophthalmate	Ophthalmic acid	-
Argininosuccinate	Argininosuccinic acid	C03406
5-Methylthioadenosine	5'-Methylthioadenosine	C00170
Glutathione(ox)	-	C00127
N-alpha-Benzenolarginine ethylester	-	C01670
3-Iodotyrosine	-	C02515
Glutathione(red)	-	C00051
Phe-Phe	Phe-Phe	-
AICAR (5-Aminoimidazole-4-carboxamide ribotide)	-	C04677
Thiamine monophosphate	Thiamine monophosphate	C01081
Tetrahydropalmatine	Tetrahydropalmatine	C02890
TRH	Thyrotropin releasing hormone	C03958
Riboflavin	FMN	C00255
S-Lactoylglutathione	S-Lactoylglutathione	C03451
Leu-Leu-Tyr	Leu-Leu-Tyr	C11331
3,5-Diiodo-tyrosine	3,5-Diiodo-L-tyrosine	C01060
5-Methyltetrahydrofolate	-	C00440
3,3',5-Triiodothyronine	-	C02465
METABOLITES_END
#END