#METABOLOMICS WORKBENCH Qiuhua_20231221_040059 DATATRACK_ID:4546 STUDY_ID:ST003028 ANALYSIS_ID:AN004964 PROJECT_ID:PR001881
VERSION             	1
CREATED_ON             	January 2, 2024, 11:58 am
#PROJECT
PR:PROJECT_TITLE                 	Chronic stress dampens Lactobacillus johnsonii-mediated tumor suppression to
PR:PROJECT_TITLE                 	enhance colorectal cancer progression
PR:PROJECT_SUMMARY               	Colorectal cancer (CRC) development and outcome are impacted by modifiable risk
PR:PROJECT_SUMMARY               	factors, including psychological stress. The gut microbiota has also been shown
PR:PROJECT_SUMMARY               	to be linked to psychological factors. Here, we found a marked deteriorative
PR:PROJECT_SUMMARY               	effect of chronic stress in multiple CRC models, including chemically-induced
PR:PROJECT_SUMMARY               	(AOM/DSS), genetically engineered (APCmin/+), and xenograft tumor mouse models.
PR:PROJECT_SUMMARY               	RNA-seq data from colon tissues revealed that expression of stemness-related
PR:PROJECT_SUMMARY               	genes was upregulated in the stressed CRC group by activated β-catenin
PR:PROJECT_SUMMARY               	signaling, which was further confirmed by results from ex vivo organoid analyses
PR:PROJECT_SUMMARY               	as well as in vitro and in vivo cell tumorigenicity assays. 16S rRNA sequencing
PR:PROJECT_SUMMARY               	of the gut microbiota showed that chronic stress disrupted gut microbes, and
PR:PROJECT_SUMMARY               	antibiotic treatment and fecal microbiota transplantation abolished the
PR:PROJECT_SUMMARY               	stimulatory effects of chronic stress on CRC progression. Stressed CRC mice
PR:PROJECT_SUMMARY               	displayed a significant decrease in Lactobacillus johnsonii (L. johnsonii)
PR:PROJECT_SUMMARY               	abundance, which was inversely correlated with tumor load. Moreover,
PR:PROJECT_SUMMARY               	protocatechuic acid (PCA) was identified as a beneficial metabolite produced by
PR:PROJECT_SUMMARY               	L. johnsonii based on metabolome sequencing and LC‒MS/MS analysis.
PR:PROJECT_SUMMARY               	Replenishment of L. johnsonii or PCA blocked chronic stress-induced CRC
PR:PROJECT_SUMMARY               	progression by decreasing β-catenin expression. Furthermore, PCA activated the
PR:PROJECT_SUMMARY               	cGMP pathway, and the cGMP agonist sildenafil abolished the effects of chronic
PR:PROJECT_SUMMARY               	stress on CRC. Altogether, these data identify that stress impacts the gut
PR:PROJECT_SUMMARY               	microbiome to support CRC progression.
PR:INSTITUTE                     	China Pharmaceutical University
PR:LAST_NAME                     	Cao
PR:FIRST_NAME                    	Qiuhua
PR:ADDRESS                       	No. 639 Longmian Avenue, Jiangning District, Nanjing, Jiangsu, 211198, China
PR:EMAIL                         	1520210058@cpu.edu.cn
PR:PHONE                         	+86-25-86185622
#STUDY
ST:STUDY_TITLE                   	Chronic stress dampens Lactobacillus johnsonii-mediated tumor suppression to
ST:STUDY_TITLE                   	enhance colorectal cancer progression
ST:STUDY_SUMMARY                 	Colorectal cancer (CRC) development and outcome are impacted by modifiable risk
ST:STUDY_SUMMARY                 	factors, including psychological stress. The gut microbiota has also been shown
ST:STUDY_SUMMARY                 	to be linked to psychological factors. Here, we found a marked deteriorative
ST:STUDY_SUMMARY                 	effect of chronic stress in multiple CRC models, including chemically-induced
ST:STUDY_SUMMARY                 	(AOM/DSS), genetically engineered (APCmin/+), and xenograft tumor mouse models.
ST:STUDY_SUMMARY                 	RNA-seq data from colon tissues revealed that expression of stemness-related
ST:STUDY_SUMMARY                 	genes was upregulated in the stressed CRC group by activated β-catenin
ST:STUDY_SUMMARY                 	signaling, which was further confirmed by results from ex vivo organoid analyses
ST:STUDY_SUMMARY                 	as well as in vitro and in vivo cell tumorigenicity assays. 16S rRNA sequencing
ST:STUDY_SUMMARY                 	of the gut microbiota showed that chronic stress disrupted gut microbes, and
ST:STUDY_SUMMARY                 	antibiotic treatment and fecal microbiota transplantation abolished the
ST:STUDY_SUMMARY                 	stimulatory effects of chronic stress on CRC progression. Stressed CRC mice
ST:STUDY_SUMMARY                 	displayed a significant decrease in Lactobacillus johnsonii (L. johnsonii)
ST:STUDY_SUMMARY                 	abundance, which was inversely correlated with tumor load. Moreover,
ST:STUDY_SUMMARY                 	protocatechuic acid (PCA) was identified as a beneficial metabolite produced by
ST:STUDY_SUMMARY                 	L. johnsonii based on metabolome sequencing and LC‒MS/MS analysis.
ST:STUDY_SUMMARY                 	Replenishment of L. johnsonii or PCA blocked chronic stress-induced CRC
ST:STUDY_SUMMARY                 	progression by decreasing β-catenin expression. Furthermore, PCA activated the
ST:STUDY_SUMMARY                 	cGMP pathway, and the cGMP agonist sildenafil abolished the effects of chronic
ST:STUDY_SUMMARY                 	stress on CRC. Altogether, these data identify that stress impacts the gut
ST:STUDY_SUMMARY                 	microbiome to support CRC progression.
ST:INSTITUTE                     	China Pharmaceutical University
ST:LAST_NAME                     	Cao
ST:FIRST_NAME                    	Qiuhua
ST:ADDRESS                       	No. 639 Longmian Avenue, Jiangning District, Nanjing, Jiangsu, 211198, China
ST:EMAIL                         	1520210058@cpu.edu.cn
ST:PHONE                         	+86-25-86185622
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	A28	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A28_N.mzML  A28_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A30	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A30_N.mzML  A30_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A40	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A40_N.mzML  A40_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A42	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A42_N.mzML  A42_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A49	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A49_N.mzML  A49_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS53	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS53_N.mzML  AS53_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS58	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS58_N.mzML  AS58_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS63	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS63_N.mzML  AS63_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS78	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS78_N.mzML  AS78_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS153	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS153_N.mzM  AS153_P.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	The colons were dissected and washed, and then flash-frozen in liquid N2
CO:SAMPLE_TYPE                   	Colon
#TREATMENT
TR:TREATMENT_SUMMARY             	The mice were intraperitoneally injected with 10 mg/kg azoxymethane (AOM) on the
TR:TREATMENT_SUMMARY             	first day and then given 2% dextran sulfate sodium (DSS) for one week and water
TR:TREATMENT_SUMMARY             	for two weeks (three cycles). And the stressed mice were confined in a
TR:TREATMENT_SUMMARY             	ventilated 50 mL tube and stressed for 3-4 h daily. All mice were dissected 8
TR:TREATMENT_SUMMARY             	weeks after the start of the experiment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Sample was thawed on ice. Take 50 mg of one sample and homogenize it with 1000
SP:SAMPLEPREP_SUMMARY            	μl of ice-cold methanol/water (70%, v/v). Add cold steel balls to the mixture
SP:SAMPLEPREP_SUMMARY            	and homogenate for at 30 Hz for 3 min. Whirl the mixture for 1 min, and then
SP:SAMPLEPREP_SUMMARY            	centrifuge it with 12,000 rpm at 4°C for 10 min. The collected supernatant will
SP:SAMPLEPREP_SUMMARY            	be used for LC-MS/MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	SCIEX ExionLC AD
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
CH:SOLVENT_A                     	water (0.04% acetic acid)
CH:SOLVENT_B                     	acetonitrile (0.04% acetic acid)
CH:FLOW_GRADIENT                 	0.4 mL/min
CH:FLOW_RATE                     	95:5 V/V at 0 min, 5:95 V/V at 11.0 min, 5:95 V/V at 12.0 min, 95:5 V/V at 12.1
CH:FLOW_RATE                     	min, 95:5 V/V at 14.0 min
CH:COLUMN_TEMPERATURE            	40°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	In this study, we performed extensive targeted detection of metabolites in the
MS:MS_COMMENTS                   	colon using MRM scanning modalities. Therefore, we did not perform MS/MS data
MS:MS_COMMENTS                   	annotation. In the MRM mode, the quadrupole firstly screens the precursor ion
MS:MS_COMMENTS                   	(parent ion) of the target substance and excludes the ions corresponding to
MS:MS_COMMENTS                   	other molecular weight substances in order to preliminarily exclude the
MS:MS_COMMENTS                   	interference; the precursor ion is induced to ionize by the collision chamber
MS:MS_COMMENTS                   	and breaks off to form a lot of fragment ions, and the fragment ions are then
MS:MS_COMMENTS                   	filtered through the triple quadrupole to select a desired characteristic
MS:MS_COMMENTS                   	fragment ion and exclude the interference of non-target ions. We used MultiQuant
MS:MS_COMMENTS                   	software to analyze the data.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	count per second (cps)
MS_METABOLITE_DATA_START
Samples	A28	A30	A40	A42	A49	AS53	AS58	AS63	AS78	AS153
Factors	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress
L-Threonine	951940	911550	1192600	1003400	794940	1110200	1022300	980330	1116100	1207600
L-Arginine	129570	130110	128370	170530	102330	143860	163250	126380	124390	121040
L-Aspartic Acid	17371000	16459000	18274000	20897000	18583000	17459000	15347000	18709000	18274000	17737000
L-Glutamic Acid	26449000	24540000	25836000	32446000	24973000	24735000	27878000	30444000	22257000	25697000
L-Isoleucine	426110	366460	423980	451750	358910	389640	423270	431420	321970	429720
L-Leucine	323900	277680	304130	307690	242260	246160	287080	305110	221900	320150
L-Serine	746820	576530	1227100	713500	738430	928640	702310	789790	953400	1068300
4-Hydroxy-L-Glutamic Acid	17339	13061	19512	21087	13159	8534.4	19425	8516.1	10234	10628
Allantoin	383160	377870	439570	515540	281090	335570	495830	310410	164110	383150
D-Alanyl-D-Alanine	8647.2	11576	10556	6068.8	6565.2	8147.4	8554.3	12611	6586.8	8585.1
Hexanoyl Glycine	305340	830610	465050	459150	461460	232400	408710	711460	93241	462580
L-Asparagine Anhydrous	270940	229260	301830	267550	345040	239620	228280	361200	501360	409160
L-Carnosine	22477	41666	34192	25362	307550	162730	34879	55204	29314	106380
N-Acetyl-L-Glutamic Acid	575820	640420	538470	306330	244560	737600	642100	677510	409230	216840
N-Acetyl-L-Leucine	111120	98631	87820	85631	43485	98138	92813	98119	55719	64389
N-Acetyl-L-Tyrosine	58497	42392	47076	65583	29198	46550	34905	59252	22983	47425
N-Acetylneuraminic Acid	108510	110120	93885	103270	100480	101850	101880	95213	99542	100890
N-Isovaleroylglycine	110000	134720	146320	204270	96918	113220	252770	328990	66006	245170
N-Phenylacetylglycine	403690	453130	998700	1277800	946460	615710	1727600	2088900	331640	1883800
O-Phospho-L-Serine	158270	111480	133650	118330	109680	156350	105490	106150	161840	133270
Phe-Phe	5597.2	5434.8	3384	5018.4	4636.4	2566.1	4375.4	3394.6	3042.6	2849.4
S-(5-Adenosy)-L-Homocysteine	1254500	1437100	865520	826510	868720	495510	633390	581820	494330	705760
Sarcosine	27278	24568	29766	34735	31595	26624	25600	26457	38054	29079
S-Sulfo-L-Cysteine	16330	39022	39410	64962	21158	50013	54909	74034	12710	6250.8
Trans-4-Hydroxy-L-Proline	1028600	894610	1029100	1111900	880940	996690	1025200	1050600	782750	1030000
Tyramine	7317.8	6574.2	4688.9	9729	4123.8	7236.5	3830.5	6383	5743.8	8680.4
Γ-Glutamate-Cysteine	42586	80031	49049	30888	19994	64936	58472	78364	62988	45760
N-Acetylphenylalanine	50904	32585	37791	46040	29344	45244	36011	40332	30164	40415
P-Coumaric Acid	45284	43557	62718	39972	18201	80384	84658	77339	42063	33836
Benzoic Acid	962870	756030	840790	1436900	709750	1110900	824630	1021700	886290	583800
Terephthalic Acid	136580	125040	145170	158070	125810	102860	120900	118130	139430	127200
2,5-Dihydroxy Benzoic Acid	174940	25604	44771	9372.2	11346	197050	375820	22280	31723	9402
2-Methoxybenzoic Acid	5540.9	6975.3	17514	8326.8	19846	9	17587	3316.1	9	9
3-(4-Hydroxyphenyl)-Propionic Acid	2624800	1577300	7772300	2165200	473870	704300	4520800	894300	1340900	365930
3,4-Dihydroxybenzeneacetic Acid	64666	41076	32606	57869	50778	33121	31448	56667	24950	38475
3-Hydroxyanthranilic Acid	18730	24851	69977	29604	75678	20341	64052	15161	19440	16537
4-Hydroxybenzoic Acid	249080	122650	198240	135670	56510	159650	123060	128240	98532	60986
P–Hydroxyphenyl Acetic Acid	238080	277340	721160	324190	806020	210610	650000	134820	168110	155210
Ursodeoxycholic Acid	55525	49191	39420	34110	5124.7	73521	71254	145810	36548	52954
Tauroursodeoxycholic Acid	48623	65621	25681	9	9	49813	52748	1781700	56410	54912
Taurocholic Acid	378290	576540	319820	127980	302060	171800	317500	14714000	580570	426560
Taurochenodesoxycholic Acid	53965	58127	22977	6535	20246	45661	64800	1858900	50574	50673
Hyodeoxycholic Acid	1715500	1106500	1046100	586220	97029	3326100	5157700	14579000	536760	1557300
Glycocholic Acid	38494	7587.1	70267	20825	22678	26862	47708	128570	20570	27440
Glycochenodeoxycholic Acid	21545	24692	39137	9	9	22449	13933	127070	9	9
Deoxycholic Acid	9482000	4051100	5019100	1264900	555240	852330	4751200	9428700	1156500	3198900
Chenodeoxycholic Acid	9323500	4013400	5004500	1304100	546750	853080	4865700	9367400	1124000	3234200
4-Methylcatechol	5627.5	2825.2	14201	3981.5	9	9	8647.1	1763.7	2442.4	2724.2
Dulcitol	1072700	1144600	1058500	1042600	1015100	1076000	1064400	980140	1061500	1130200
Enterodiol	519440	173320	412060	91868	56545	50348	120570	98928	69519	52829
Inositol	1825700	1630600	1445500	1868800	2410300	996280	1449400	1576000	1627100	2063000
Vanillin	36903	29116	49801	47690	30730	34974	38158	34376	28786	48541
2,6-Dihydroxypurine	64767000	64398000	52405000	67269000	54198000	55571000	46556000	57254000	47591000	50382000
2'-Deoxyuridine	55428	48835	49853	73344	36710	57704	51083	73144	30710	63615
5-Hydroxymethyluracil	57287	59273	57054	53214	53008	66220	47999	44498	33319	108520
Adenosine 5'-Monophosphate	576660	1159700	597380	693590	390400	322770	1341700	835540	868770	663570
Flavin Adenine Dinucleotide	1223600	1325200	1582200	934630	518710	839900	1136300	1343400	423600	495170
Hypoxanthine	46968000	40901000	39364000	46919000	41101000	36594000	38449000	46775000	35883000	42118000
Inosine	239290000	209990000	176150000	187950000	192900000	183680000	202660000	171540000	128740000	178570000
Inosine 5'-Monophosphate	141640	144370	84912	245870	216740	132850	653590	289920	310330	410300
Uracil	222090	271680	216880	238640	222630	193390	241080	245270	279570	208680
Uridine 5’-Diphosphate	3008.3	8743.5	7069.9	9943.1	9525.4	7046.8	8620.4	13435	6064.1	19206
Uridine	5644400	4861600	4185300	5692800	3673800	5166500	7177600	4650300	3967700	6435400
Uridine 5'-Diphospho-N-Acetylgalactosamine	191960	488100	160010	246690	251140	146460	288950	269220	321410	677410
Epinephrine	72876	85418	87489	89948	81235	90869	84491	88338	86713	80535
Pyridoxal 5'-Phosphate	56038	47463	56152	64782	32000	47312	43604	67886	9	27329
Pyrroloquinoline Quinone	644540	709170	568030	617800	600720	538000	620800	694090	473270	584440
Citric Acid	26899000	16141000	16557000	19320000	12445000	14342000	16279000	17540000	3876000	9955900
D-Malic Acid	16759000	17002000	15819000	16915000	10336000	9551200	11172000	14014000	6718500	10077000
L-Malic Acid	16567000	14140000	15641000	16251000	10111000	9277300	11421000	13690000	6528500	9945600
Succinic Acid	58216	72886	168930	60551	53694	74893	60686	97320	59254	108360
A-Ketoglutaric Acid	135800	164700	245040	142970	83073	162330	103970	139140	97248	114280
Citramalic Acid	229340	241460	245720	208890	198950	228080	253330	280180	172170	206200
Tryptamine	266820	249680	263350	248900	219160	232640	254980	274460	204960	238650
D-Sorbitol	27598	20673	19178	29115	39295	10042	42668	26856	74654	40792
L-Arabitol	9361.3	7059.3	8117.7	6146.6	21600	3434.5	15143	5202.7	21104	12263
Ribitol	17294	33386	22665	32788	19550	23543	22925	28910	45047	53770
D-Fructose	450080	359170	286820	441630	590750	199830	308950	348910	355980	438150
D-Galactose	501010	378100	326510	520910	678790	221190	429460	442220	349820	564150
D-Glucose	426760	328740	271560	476770	608010	188120	362970	307130	360060	461120
D-Mannose	295540	212760	212180	305600	360670	139870	230520	237890	221120	286380
D-Glucose 6-Phosphate	153520000	170480000	218050000	110200000	184450000	186170000	151710000	219830000	140990000	128460000
N-Acetyl-D-Glucosamine	34434	23243	45803	30980	42784	27478	44874	20778	53762	17898
D-Glucoronic Acid	266840	299610	335640	168240	196760	295780	358590	263070	255560	208860
Pantothenate	6022300	6198700	4922800	5168100	4661100	5884700	5608400	6150200	5603000	5258300
Nicotinamide-N-Oxide	229920	108230	156930	142150	81589	160940	141990	82621	103040	36065
Nicotinic Acid	384950	1463900	407960	165660	387640	627180	610550	997010	350010	61954
Pantothenol	25584	27096	17906	18790	16282	25646	19342	56884	10145	19313
3-Indolebutyric Acid	82853	96708	73031	49732	31377	86084	52038	49762	61737	27905
3-Indolepropionic Acid	350030	203690	259440	129880	43409	65324	243280	234690	55980	94339
Indole-2-Carboxylic Acid	327530	237570	260180	211150	125290	215370	254590	220170	95987	148440
Indole-3-Carboxaldehyde	19008	28298	52301	19027	9	5960.6	9999.9	7251.6	61109	7471.2
1-Naphthylacetic Acid	37820	34344	35622	27506	42018	44591	33111	33420	29412	40826
2-Aminoethanesulfonic Acid	240910000	237200000	234750000	246550000	218510000	235930000	228500000	227450000	231040000	242550000
2-Aminoisobutyric Acid	3056	2086.4	3485.2	5604	3584.4	3625.1	2555.6	3066.5	5187.8	4646.3
2-Hydroxybutanoic Acid	812030	1028900	844760	1021800	662120	601030	712980	796420	433480	781900
2-Hydroxyisocaproic Acid	41911	41465	43135	50601	38828	42664	67853	42882	29491	55098
2-Methylsuccinic Acid	343530	335890	312870	302610	97111	458000	478670	371700	174090	140350
3-Hydroxy-3-Methyl Butyric Acid	532400	285850	292190	345520	258420	309230	298710	300120	241770	675690
3-Hydroxybutyrate	3078200	3679000	3851000	1833400	1757000	1890000	3628200	3887800	947510	1289400
3-Methylcrotonyl Glycine	10212	18016	17298	18363	13500	13188	19844	39149	7563.7	24555
4-Oxopentanoate	8486.1	6578.9	5347.9	2930.7	4611.4	6507.3	8727.5	7230.5	7023.9	6031.7
Adipic Acid	124080	154850	253000	147950	80778	153200	119310	159880	101180	96599
Azelaic Acid	9602000	20630000	24987000	9164700	9484000	10968000	8137900	8849600	14557000	7123300
Caffeic Acid	158510	94716	164070	165780	29722	88502	160750	149980	74304	87592
Creatine	4346600	3263600	2945700	4083800	3960400	3381000	3505500	2956300	3295300	3589000
Creatine Phosphate	190260	201990	182450	163860	179460	180700	151300	126010	148480	194340
D-Lactic Acid	1041200	949700	769210	1031600	749570	846010	870410	834710	579150	784870
Glutaric Acid	366630	336210	330700	341230	105530	448310	484130	428300	171160	122760
Guanidinoethyl Sulfonate	565040	333890	266230	522160	273970	323170	240860	268610	169740	296470
Hydrocinnamic Acid	1204700	1270000	1251400	919910	174440	1242400	1822700	930880	509290	181160
Kinic Acid	2743900	1853400	2046000	2261900	1422200	1530200	1696700	1817600	426790	1103500
L-3-Phenyllactic Acid	3126500	1819100	8958200	2527900	535950	805530	5087700	1027100	1615000	424460
L-Lactic Acid	901540	822520	733650	837210	801740	680100	794960	763880	499370	654150
L-Dihydroorotic Acid	135850	130170	127210	105470	152630	121240	131970	126080	111980	129270
Malonicacid	4304500	5642400	5612500	2729000	2308300	3202200	5925400	5300900	1467100	1937700
Mandelic Acid	249210	291440	787310	334620	859630	219710	682320	140020	176460	152500
Methylmalonic Acid	978730	1033300	1947500	813270	690560	926150	709180	1062500	719560	1247500
Phenyllactate (Pla)	16973	9745	76234	15688	1987	965.31	38624	5911.3	11288	3264.2
Phenylpyruvic Acid	810790	668980	834670	730500	708070	697770	712880	631370	699250	622220
Pyrrole-2-Carboxylic Acid	20239	16304	15058	19136	4554.1	16782	13934	9058	12725	8068.6
Shikimic Acid	38755000	14567000	19293000	11452000	4762900	33326000	22674000	32818000	4979200	23583000
Vanillic Acid	39352	24373	50562	24871	15933	35190	66253	31183	19596	14793
Α-Hydroxyisobutyric Acid	170290	210580	165790	183700	138580	111900	139120	164500	83150	163550
TXB2 [9α,11,15S-trihydroxythromba-5Z,13E-dien-1-oic acid]	872950	721090	697730	889620	540470	383960	640160	603750	441120	417270
PGD2 [9α,15S-dihydroxy-11-oxo-prosta-5Z,13E-dien-1-oic acid]	1535000	1602200	1404500	1741900	1055100	1901000	2666200	1241000	1121800	2055100
12-Hete	2690600	2243300	2133100	2183200	2106800	2995900	1361300	2895500	1867100	3734000
O-Phosphorylethanolamine	4084700	4298600	3967300	4947000	4820900	4023900	3777500	4421100	4491700	4989800
Lysops 22:6	12910	8859	6871.5	5934.6	8031	6738.3	5026.8	10886	7455.9	5115.4
Lysopg 18:1	201120	284080	282230	121650	131560	172490	255690	285070	133080	115720
Lysope 18:1	53802000	75211000	74175000	50938000	57891000	48508000	70603000	85693000	47318000	43780000
Lysope 18:0	48369000	79762000	84487000	39884000	46012000	56536000	70370000	85571000	55029000	39016000
Lysope 16:0	61985000	95569000	97839000	51900000	58164000	63480000	84466000	106150000	58417000	48498000
Lysope 14:0	887580	1136900	831490	869200	1162600	749400	955440	1392600	581080	682020
Lysopa 18:0	343870	589520	470790	9	288460	311940	449420	412280	357820	188890
Lysopa 16:0	1022000	1335300	1333800	735070	728800	679520	1127600	1263700	641950	575920
LipoxinA4 [5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid]	2405.3	2269.2	2543.5	2235.5	1344.6	3172.9	2617.6	1958	2062.4	1424.4
9-Hpode	121250	90465	96175	50237	41713	55674	74630	69532	45187	35541
13-HOTrE [13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid]	353450	276850	219630	123810	353000	144800	122910	174020	196860	169110
9,10-DiHOME [(±)9,10-dihydroxy-12Z-octadecenoic acid]	425780	464850	452390	178460	225060	237510	309050	302810	177220	184350
γ-Linolenic Acid(C18:3N6)	73453	91296	86141	145610	91739	55792	93128	107080	39208	68444
Tridecanoic Acid	5755.5	5436.2	5392.9	4770.6	4350	5275.4	3783.1	5079.7	4318.6	3720.6
Palmitoleic Acid (C16:1)	23152000	27081000	27138000	34560000	29688000	24417000	20066000	33554000	13700000	26449000
Hexadecanoic Acid (C16:0)	23991000	28056000	29260000	25190000	24305000	21546000	22222000	27176000	20847000	22709000
Linoleic Acid (C18:2N6C)	24603000	31232000	32420000	28038000	27959000	23959000	29267000	29889000	21933000	26985000
Dodecanoic Acid(C12:0)	559840	541680	529030	513790	515980	584920	493370	537580	357610	459530
Elaidic Acid (C18:1N9T)	66739	66978	69761	81404	67567	51767	61614	79189	54377	62760
EPA [5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid]	8440000	14902000	14690000	12435000	10295000	6911600	11061000	20062000	6309400	7588300
DHA [4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid]	1960300	2153900	2338400	1769900	1695100	1907000	1984700	2483700	1665800	1683400
Cis-11,14-Eicosadienoic Acid (C20:2)	16274	21781	23287	19725	14196	15424	12665	31560	8894	14614
Cis-11,14,17-Eicosatrienoic Acid (C20:3)	210020	191350	193720	186010	187610	196130	184810	145960	176720	196880
Arachidic Acid(C20:0)	820290	894280	767210	517360	146380	469050	561590	751730	239880	294920
Α-Linolenic Acid(C18:3N3)	70655	125390	156950	38685	91683	53053	59359	82552	42351	77952
(S)-(-)-2-Hydroxyisocaproic Acid	318140	280680	312790	247630	150620	224620	409760	302760	163030	269400
3-(3-Hydroxyphenyl)Propionate Acid	2471600	1496800	8347500	2089500	382520	308590	4602800	716600	1432200	273560
3-Aminosalicylic Acid	6513	6043.1	7738.3	7408.3	4718.4	11204	6667.1	7690.6	18885	4690
Curcumin	32799	28967	30649	26841	26692	23031	32059	31157	26821	28662
Neopterin	297270	289700	334810	303020	307660	302040	299110	286740	313860	297650
Biopterin	759660	919160	633110	1039900	852730	590590	750180	1020500	471490	543090
Ethylmalonate	97877	43542	39110	42701	17820	51748	106300	34413	17162	18322
2-(Formylamino)Benzoic Acid	65825	42467	61033	60863	65029	45324	71080	94115	22279	90584
Ureidoisobutyric Acid	7412.9	13615	5395.8	6936.6	7106.8	10915	14893	8724.3	10208	9
Uridine 5-Monophosphate	2026100	2281000	4891500	2992800	1966900	3499700	3059200	2643300	1196600	3409900
Deoxyadenosine	9335	9242.7	7877.7	10478	4799.5	6781.7	8851.8	6234.8	6145.7	7400.9
Trans,Trans-Muconic Acid	18631000	17235000	18732000	17309000	16563000	18132000	17880000	15889000	17628000	16709000
2-Methylglutaric Acid	113170	118570	247360	100210	78960	125620	101090	121550	86188	77529
Thiamine Triphosphate	18847	20050	21018	19335	19061	20824	21914	20318	19228	19469
5-Hydroxyhexanoic Acid	123680	146250	147190	118060	80223	120720	120080	103320	66643	69871
8-Hydroxy-2-Deoxyguanosine	18653	15999	10109	15414	12522	10441	15983	15309	9460.1	14894
N-Acetylthreonine	70731	63455	69870	84572	73755	63977	78553	90023	64608	91184
Pantetheine	31879	17328	45111	80074	32054	12081	13108	23481	32779	34840
Hypoxanthine-9-β-D-Arabinofuranoside	225040000	216520000	180190000	188860000	188100000	175960000	205630000	190040000	131060000	190760000
Orotidine	46461	67215	49737	43196	29633	37294	26015	23340	22209	27667
2'-Deoxycytidine-5'-Monophosphate	1155300	1102500	803190	1307000	744710	786910	1001000	852330	613810	806840
D-Glucopyranose	622330	672470	538890	432240	501620	374300	361860	459430	266470	400550
D-Fructose 6-Phosphate-Disodium Salt	49085000	53677000	74025000	41702000	55157000	57925000	44679000	75361000	46125000	39089000
Deoxyribose 5-Phosphate	256630	207800	117180	240040	143460	181030	220690	149400	84128	123810
Citraconic Acid	123690	88249	88778	93208	78626	81730	83837	123180	62926	70817
Oxoadipic Acid	564050	630820	637120	1062400	635900	550380	583010	667750	298930	423150
3-Methoxy-4-Hydroxyphenylethyleneglycol Sulfate	15133	15854	14812	15031	11560	11339	16233	23603	6693.5	19530
Aminomalonic Acid	21326	34656	57513	26137	37234	27987	26180	32911	25479	53722
Dl-Glyceraldehyde3-Phosphate	7550600	3897700	7331700	7695500	5313600	6750100	6166500	6299200	5759200	7883600
2,4-Dihydroxybenzoic Acid	16585	2511.2	9	9	9	13427	23398	9	3723.7	9
Β-Hydroxypyruvic Acid	4132700	5485100	5629300	2583500	2212200	3230500	6224000	5264200	1516600	1979400
D-Fructose-1,6-Biphosphate-Trisodium Salt	507250	178980	411960	395200	296370	374870	223440	419540	347910	713960
Palmitaldehyde	5141500	3380400	3611700	3623600	4369900	3705300	4954400	5171900	3813400	4031200
Allysine	5419.9	25223	11300	26668	13818	22359	13793	18289	14749	27019
Fumaric Acid	33663	44221	51375	51545	31196	38935	34421	40865	36180	33439
9-HOTrE [9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid]	29822	29427	31610	19804	26926	19357	27315	27238	19646	24173
8,15-Dihete	7117600	8132100	7736900	7620100	7101000	7271500	6426500	8109200	5015300	7753300
N-Acetylmethionine	417130	412510	351410	391130	209040	340720	450610	379620	290390	343160
Ribulose-5-Phosphate	7985700	8097700	7719100	6128100	6600200	7241700	7199700	8070200	5695400	8143800
Argininosuccinic acid	12503000	19391000	22903000	9156100	17276000	17700000	12219000	23033000	14778000	11562000
2-Deoxyribose 1-Phosphate	113020	165300	144840	126300	113490	94158	86464	202930	115780	135940
N-Acetylglucosamine 1-Phosphate	7508000	10795000	7876100	7452700	6394300	7011800	8468000	8087200	6987400	6598900
Indolelactic acid	5887.6	11534	2092.1	3412	9	4726.3	3244.8	5396	5097.7	2300.8
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate	47135	37321	32053	41462	24882	28839	27302	65707	26032	48366
Pimelic acid	165980	251720	277610	210180	146730	240640	164180	204230	183260	160060
D-Glucarate	15159	15709	16848	23673	11039	11520	11301	16475	11460	15660
Xanthosine	4575000	5962400	3836100	4331000	3136500	4217000	3128200	3126800	2726900	2032300
Inosine diphosphate (IDP)	21838	28001	44047	21377	36522	40463	30973	57726	20926	30010
estrone 3-sulfate	291990	76118	333260	18426	7335.6	470460	43470	73638	48872	12286
ADP-ribose	801820	2428900	914270	376670	477900	365860	1437900	881090	1320600	668520
UDP-glucose	2031900	6584200	2398700	3541500	2356900	1334100	7239200	4688800	3195700	8743500
3'-Sialyllactose	11006	11600	15367	24432	4341.4	11646	8742.6	16345	10134	14894
DL-3,4-Dihydroxyphenyl glycol	129200	276990	321790	118950	127670	143400	106390	112310	187400	93495
3-Methyladipic acid	195130	238290	293640	206620	154770	229720	172160	209350	186350	163800
3-Methylglutaric acid	119430	120850	213800	141800	66597	119430	99285	120200	72467	89593
Galactaric acid	7132.6	18844	13544	25616	15175	8659.9	12685	20018	12709	7013.7
2-Phenylbutyric acid	38458	32964	62699	38656	15142	72134	76092	75408	41653	32899
2-Methylbenzoic acid	9865600	7852300	8857100	9972600	8276500	8551000	8234800	9729200	7625500	8729300
2-(4-Hydroxyphenyl)ethanol	1976400	552460	1262400	564070	799070	1589300	3142300	466310	417730	359310
Hydroxyphenyllactic acid	43397	43017	23894	34311	28894	54237	45811	65127	23247	55970
Cinnamoylglycine	147690	110900	134720	116350	62381	97619	114450	106380	47807	74363
MARMESIN	148760	104130	174430	71703	43996	347000	161880	183220	106120	59265
N-Acetylaspartylglutamic acid	117240	140750	54227	65385	265900	120370	46956	124380	30819	79698
INDOLE-3-CARBINOL	64916	48491	117520	51176	10298	8492.3	22145	17203	148360	21150
DL-Benzylsuccinic acid	451310	366770	484350	662290	586440	1297300	644720	441520	610200	441230
cis-7-Hexadecenoic Acid	143450000	173490000	173970000	191580000	181520000	148620000	134930000	193550000	93016000	164080000
cis-4-Hydroxy-D-proline	1155100	930100	966070	1099300	909870	952790	1009900	1051800	769160	994390
GDP-L-fucose	98321	138790	66029	112320	65968	71290	63408	74566	52109	96882
7-Methylguanosine	157480	166200	175180	181710	142250	168390	129490	190190	115890	144930
3-Hydroxypicolinic acid	11734	6231.8	7726.9	5653.5	9	9833.2	6542.3	9	9	9
N-lactoyl-phenylalanine	623240	501320	448900	728270	617720	545730	373480	645770	361690	633520
D-Mannose 6-phosphate	141290000	158050000	206500000	123850000	174330000	154230000	163500000	240050000	149290000	135230000
N-Acetylvaline	16022	17751	27433	18283	10760	21350	17878	14481	8313.4	14685
Glycerol 3-phosphate	3846000	5062300	5528300	4300000	4101800	7970500	4447600	7796100	3717800	6830500
Cyclamic acid	6513.3	6059	6256.4	5825.5	9	5359.5	4763	6653.8	6243.4	2625.8
D-(+)-Malic acid	14155000	13431000	13359000	13629000	8137500	8153900	8849200	10614000	5246900	8159300
m-Coumaric acid	43599	30321	65192	38717	22032	70676	78370	75207	42833	28034
D-Fructose 6-phosphate	156330000	176300000	203010000	114700000	175110000	171820000	172170000	232380000	145620000	134830000
deoxyguanosine 5'-monophosphate (dGMP)	1498700	3257800	1634400	1746800	1038800	962940	3478500	2828900	1939400	1756700
Tetradecanedioic acid	292160	257920	238500	261630	210800	238270	239060	249080	178720	192270
Tiglic acid	5459800	5021400	5363500	4647800	3871800	5183500	5835700	5821100	2555300	3970700
5-Methoxytryptophol	530460	403950	506120	147000	132510	194870	249870	413340	193050	197420
Salicylic acid	2166100	602790	1313600	616610	873520	1661000	3335600	490050	449720	367130
6β-hydroxytestosterone	9279	9893.7	9342.6	11578	11227	8869.7	11728	8198.6	8355.7	10597
2,2-Dimethyl Succinic acid	105740	157660	232290	121660	64584	134290	107860	123920	77945	92619
Dimethylmalonic acid	345670	340440	322830	314880	105880	461500	456500	352980	158870	121710
Carbamoyl phosphate	4471400	4716300	4428500	5003400	4695700	4179500	3736400	4593400	3799200	4140900
O-Acetyl-L-serine	1280800	962640	1295500	1045800	1311600	1174900	1058700	1014500	1076400	1180100
Glucotropaeolin	3111.4	6092.6	6105.3	4244.8	2768.8	3675.6	2538.1	6877.7	986.47	4250.1
Indoxylsulfuric acid	840430	508150	748740	802990	575340	407760	806230	1078200	151320	665400
Porphobilinogen	79787	89937	89538	39681	18603	64072	46118	44346	44922	23688
Salicyluric acid	2798.4	2815.9	7205.1	3399.5	4629.5	3752.8	10017	11810	2607.4	5828.1
Formononetin	57730	71195	97927	48815	60915	37252	39609	46856	49646	38259
N-Oleoyl Glycine	6026.4	5898.7	7890.8	7756.3	7772.4	7500	6262.6	5220.5	4967.2	5976.2
D-Arabinose 5-phosphate	14476000	13118000	11905000	9855200	11614000	12230000	12553000	13081000	9992700	13504000
Hydroquinone	1509700	518290	886870	399420	79894	826790	488310	442590	400120	141870
Anthranilic acid	12973	6290.4	10183	7923.9	1430.4	8895.9	8103	2676.7	4179.9	2113.7
Succinic anhydride	5624600	4333400	5551700	4750600	3758000	5225500	5344400	5594000	3444300	3812200
Indoleacetaldehyde	2491600	2375600	2441000	2329800	2083600	2128800	2355900	2564800	1903500	2135700
D-Xylulose 5-phosphate	12944000	14563000	13534000	11407000	12273000	13154000	12591000	15515000	10090000	14511000
Hexadecanedioic acid	880670	821010	645830	892400	643700	608690	583080	742760	352710	491260
Pyrophosphate	4575700	6014300	5531300	5575100	6202900	4823600	4264800	5329900	4288200	5530700
Vanillylmandelic acid	5961.1	7622.4	8287	10213	10828	8417.3	7846.1	6734.2	6462.6	9733.4
Gamma-Glu-Leu	106050	178930	122390	97650	75029	278870	229990	198970	71424	94682
PE(18:1(9Z)/0:0)	58524000	81427000	78106000	56445000	64712000	53350000	76779000	95691000	53060000	48055000
Dihydroxyacetone phosphate	6781900	3909200	6667400	7451700	5003400	6086200	6151600	5990800	5409900	7729000
5-oxoETE [5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid]	2952.4	4216	5349.6	4196	5011.3	4989.3	3163.8	7376.2	2202.9	2507.9
Adrenochrome	1400400	867800	1337400	1502800	247730	915090	1415900	1238700	719400	749450
Methylstearate	3947.1	2163.2	3352.8	4172.7	2428	2013.8	3850.7	4927.4	3913.3	4234.2
Ethylsalicylate	82932	60622	60910	92771	68221	54488	75008	84571	51141	56331
Maltol	7141.6	4929	3909.2	6658.5	3495.4	3978.6	8076.9	5377.9	1516	6040.5
1-Nonanal	92007000	93826000	97920000	88428000	94034000	89080000	97183000	83604000	83793000	86984000
2-nonanol	279710	291120	318680	269990	259200	299590	299580	269240	260210	287170
1-Naphthol	4785.8	4328.9	4896.5	4812.4	5703.1	5029.1	8303.9	5647.2	5284.3	5722.6
Oxaloacetic acid	16008	11064	18829	17205	10766	17112	19920	17259	20149	17737
Butyl?Acetate	302480	181180	133680	275300	135080	167130	177210	211690	128670	146550
Sulfacetamide	447950	494470	456580	454190	144640	186440	491910	587440	258180	209420
2-n-Pentylfuran	124.94	158.75	237.29	112.65	574.99	276.13	274.23	125.47	146.54	148.18
N-(2-Methylbenzoyl)glycine	5321.3	7887.7	15267	18327	13594	9720.2	24133	29851	4825.3	30521
Orcinol	5048.4	5508.5	3210.9	9	9	3804.2	9	3091.2	3982.4	2246
Aspirin	830030	377080	276050	545530	194970	257570	417840	363970	110560	165070
Sorbic acid	242810	252640	268760	253690	201290	148950	259200	264710	264120	216230
Methyl hexadecanoate	12251	9893.4	15172	11967	16389	22452	19728	13259	13826	14302
1-Tetradecanol	20489	20458	16658	19561	19794	18345	19472	19003	17896	19723
4-tert-Octylphenol	341320	353000	322720	318390	344580	334570	340430	341450	334520	343790
RICINOLEIC ACID	268040	275680	276950	245880	251240	252980	257350	243640	275730	264940
PHENYL-BETA-D-GLUCOPYRANOSIDE	262000	301340	312880	270230	248990	234460	234560	294140	220440	240230
Cis-3-Hexenylacetate	103320000	94342000	94754000	96214000	93093000	99586000	100370000	87856000	87151000	101030000
2-(Methylthio)ethanol	325740	221610	222360	194770	259790	266330	370350	423140	284420	262830
Methanesulfonic acid	340110	417700	401310	503260	430850	469800	428630	459220	388950	443590
2-Nonanone	109710000	104230000	103850000	105230000	99692000	109860000	112470000	92606000	99427000	94194000
Propylparaben	12773	13143	13613	14169	14230	11918	13378	11806	13981	12383
2,4-Di-tert-butylphenol	44107	46141	43963	38328	42020	41860	43411	41569	42217	44800
Methylparaben	47192	37655	47267	52885	40822	45582	48016	39706	38320	44957
(±)12-HEPE [(±)-12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid]	244130	313420	312370	277560	386190	351370	248580	536710	292100	666810
(±)12-HETE [(±)12-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid]	7295600	6171200	5931200	5821100	5576100	8099600	3647000	7932400	5056800	9937100
(±)15-HEPE [(±)-15-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid]	149250	162960	143580	138000	105620	103750	86013	177780	116630	114370
(±)16-HETE [(±)16-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]	5643.8	4340.2	5941.5	5744.3	3318.1	3065.8	6032.4	5279	2995	3620.7
(±)17-HDHA [(±)17-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid]	184420	155890	165200	133140	103340	145720	94095	201580	127780	155040
(±)17-HETE [(±)17-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]	4849.8	5405.7	5780.3	4478.8	2856.4	3426.5	4869.9	4878.1	2255.3	4603.1
(±)18-HEPE [(±)-18-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid]	92824	112420	101580	84689	135720	136420	93691	197280	106430	216080
(±)18-HETE [(±)18-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]	4708.2	7370.4	7396.4	10221	7009.3	6226.7	6089.2	10154	3571	6488.4
(±)4-HDHA [(±)4-hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid]	7941.4	10959	11345	9085.5	5664.7	7105.6	6298.3	13316	4576.9	5431.6
(±)5-HEPE [(±)-5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid]	4916.7	7991.7	8755.4	8000.7	6052.3	7991.6	8472.6	15179	7792.7	6287.4
(±)5-HETE [(±)5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid]	100160	113270	127680	160820	91574	149830	125490	222890	110640	113580
(±)7-HDHA [(±)7-hydroxy-4Z,8E,10Z,13Z,16Z,19Z-docosahexaenoic acid]	4596.2	5103.7	4425.4	3508.9	3897.4	3738.6	4815.8	6949.2	2943.2	4540
(±)9-HETE [(±)-9-hydroxy-5Z,7E,11Z,14Z-eicosatetraenoic acid]	85447	67717	68588	66898	68338	98651	41358	94231	58693	124150
11(S)-HETE [11S-hydroxy-5Z,8Z,12E,14Z-eicosatetraenoic acid]	6995300	6758900	7818700	8050700	4872000	5777000	8528700	7597900	5445300	5832500
11,12-EET [(±)11,(12)-epoxy-5Z,8Z,14Z-eicosatrienoic acid]	6361100	6086700	6971100	7241900	4422200	5129800	7533400	6986500	4871800	5215200
12,13-EpOME [(±)12(13)epoxy-9Z-octadecenoic acid]	23151	33089	38881	12592	30905	43675	102540	13311	14484	23652
13-oxoODE [13-oxo-9Z,11E-octadecadienoic acid]	99200	93536	94295	70046	108050	90847	89846	99316	87263	79758
14(S)-HDHA [14S-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid]	1199000	996960	935080	816940	681060	785270	512810	1126600	723840	989770
15-oxoETE [15-oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid]	32582	36811	35860	32056	22167	36540	35538	46702	30008	22731
17(18)-EpETE [(±)17,18-epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]	3874.7	7271.2	5076.9	3073.8	2141.6	3707	5132.8	7205.7	2805.2	2672.8
5(S),15(S)-DiHETE [5S,15S-dihydroxy-6E,8Z,10Z,13E-eicosatetraenoic acid]	50023	47383	53035	55208	32390	43184	58891	54068	38338	39530
5-HETrE [5S-hydroxy-6E,8Z,11Z-eicosatrienoic acid]	3009	2720.1	3409.3	5490	2653	3430.3	2722.9	3978.3	2527.9	3227.2
6 keto-PGF1α [6-oxo-9α,11α,15S-trihydroxy-prost-13E-en-1-oic acid]	7171600	5615300	6659000	6655900	3690700	4241600	6823800	5482800	5394000	5317900
9,10-EpOME [(±)9,10-epoxy-12Z-octadecenoic acid]	17991	17119	14748	19450	18549	18814	22825	16338	14371	14922
9-oxoODE [9-oxo-10E,12Z-octadecadienoic acid]	20070	22699	22954	15360	28767	19167	20781	21671	24217	24536
LTB4 [5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid]	10561	10665	7046.4	7637.9	10836	16380	4893.8	18034	6953.2	8875.8
LTD4 [5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid]	1797.2	1802.3	1943	4554	1260.7	3055.2	2225.1	2117.9	2206.8	1706.2
LTE4 [5S-hydroxy-6R-(S-cysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid]	2757.8	1941.9	5387.2	7602	1682.8	5054.3	4937.7	3594.6	3824	3010.5
LXA5 [5S,6R,15S-trihydroxy-7E,9E,11Z,13E,17Z-eicosapentaenoic acid]	2747.4	1872.4	2257.8	1147.2	666.92	1381.4	1584.7	2550.5	648.4	1368.8
LXB4 [5S,14R,15S-trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid]	43640	43830	41656	58107	32939	37592	49338	53537	34184	39033
PDX [10(S),17(S)-dihydroxy-4Z,7Z,11E,13Z,15E,19Z-docosahexaenoic acid]	34533	22723	23519	20217	13341	15238	10348	24172	14022	17530
PGD1 [9α,15S-dihydroxy-11-oxo-prost-13E-en-1-oic acid]	736330	396750	531650	745170	431560	293180	582370	569840	374390	501960
PGE1 [9-oxo-11α,15S-dihydroxy-prost-13E-en-1-oic acid]	2019700	1238700	1473100	2144300	1597900	1105400	1625400	1827700	1069400	1564000
PGE2 [9-oxo-11α,15S-dihydroxy-prosta-5Z,13E-dien-1-oic acid]	5944500	5667900	5865100	6789800	4252200	4630700	6018800	7191900	4547700	4744300
PGF1α [9α,11α,15S-trihydroxy-prost-13E-en-1-oic acid]	48546	34429	40483	54721	31716	27053	41246	49502	24717	34446
PGF2α [9α,11α,15S-trihydroxy-prosta-5Z,13E-dien-1-oic acid]	693790	470990	664140	781170	331140	443190	680170	540060	405170	511460
PGJ2 [11-oxo-15S-hydroxy-prosta-5Z,9,13E-trien-1-oic acid]	1211200	721520	1074600	1350100	665810	1349500	1616400	1243800	922000	1188800
PGK1 [9,11-dioxo-15S-hydroxy-prost-13E-en-1-oic acid]	7461.2	5383.4	6494.4	7665.5	4690.3	5867.2	6867.4	5544.2	5672.3	5305.3
RvD5 [7S,17S-dihydroxy-4Z,8E,10Z,13Z,15E,19Z-docosahexaenoic acid]	6857.9	5393.6	6299.4	2928.4	2035.1	2742.1	3470.1	6087.4	3100.6	3413.4
TxB3 [9α,11,15S-trihydroxythromba-5Z,13E,17Z-trien-1-oic acid]	8948.6	8556.3	5815.3	9986.3	5915.9	4087.7	6453.3	5124.5	4813.8	5987.1
Myristic acid	1782.9	3037.6	3064.3	2477.1	2452.5	1866.9	2744.8	2636.5	1681.5	2116.1
Myoinositol	1980900	2340700	2254400	1868800	2178900	1501400	1359200	1769400	1397700	1878300
4-Hydroxyhippurate	2653	2547.5	10612	4067.1	5908	5074.1	13142	18695	1324.1	7493.4
N-acetyl-beta-alanine	4272700	3361600	3432300	4495500	3178400	3834100	4773800	4330800	3296300	4063000
Scyllo inositol	1781100	1998800	2005400	1511500	2053400	1314200	1188300	1518600	1176700	1591200
Cysteine glutathione disulfide	9514600	11101000	13716000	12389000	12849000	7940100	11357000	15026000	8161200	9712900
TRP-GLU	57471	55065	56891	50483	39132	39840	57669	57098	23376	36467
7-ketodeoxycholic acid	400850	110940	123680	20346	17265	16308	107250	171690	375970	89980
13-methylmyristic acid	2318.2	4646.3	4638.9	3982.7	2977.5	1689.4	2656.8	4291.5	1170.8	2443.7
N-acetylornithine	3530500	3066200	3576100	4051200	3530000	3902000	3183000	4483000	3842500	3712500
Nonadecylic acid	15990	16672	17409	25135	26339	24949	26963	14853	12102	22625
D-Glucosamine 6-Phosphate	209550	336780	336130	273960	307980	293080	222920	470410	265690	232490
D-Glucuronolactone	21789	7873.7	8432.8	26000	18587	9269.5	15985	17311	1765.8	7841.2
3-Ureidopropionate	13291	23575	23117	24492	19224	20502	20260	29008	23777	23338
N-Amidino-L-Aspartate	166050	103860	182660	147510	166440	129730	153710	181460	127080	200290
Indole-3-Ethanol	10476	13628	46001	38630	3484.5	5450.1	4901.4	6631	5005.9	4546.7
Mono-Methyl Glutarate	140810	146080	162470	152440	154760	123000	148000	160740	157740	129440
3,3',5'-Triiodothyronine	2587.5	1162.3	1824.8	708.35	680.68	1005.6	1345.1	858.73	551.58	358.44
Phenylpyruvate	1855300	2072200	1884700	1668700	1577900	1571500	1861100	1674500	1703800	1502800
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
L-Threonine
L-Arginine
L-Aspartic Acid
L-Glutamic Acid
L-Isoleucine
L-Leucine
L-Serine
4-Hydroxy-L-Glutamic Acid
Allantoin
D-Alanyl-D-Alanine
Hexanoyl Glycine
L-Asparagine Anhydrous
L-Carnosine
N-Acetyl-L-Glutamic Acid
N-Acetyl-L-Leucine
N-Acetyl-L-Tyrosine
N-Acetylneuraminic Acid
N-Isovaleroylglycine
N-Phenylacetylglycine
O-Phospho-L-Serine
Phe-Phe
S-(5-Adenosy)-L-Homocysteine
Sarcosine
S-Sulfo-L-Cysteine
Trans-4-Hydroxy-L-Proline
Tyramine
Γ-Glutamate-Cysteine
N-Acetylphenylalanine
P-Coumaric Acid
Benzoic Acid
Terephthalic Acid
2,5-Dihydroxy Benzoic Acid
2-Methoxybenzoic Acid
3-(4-Hydroxyphenyl)-Propionic Acid
3,4-Dihydroxybenzeneacetic Acid
3-Hydroxyanthranilic Acid
4-Hydroxybenzoic Acid
P–Hydroxyphenyl Acetic Acid
Ursodeoxycholic Acid
Tauroursodeoxycholic Acid
Taurocholic Acid
Taurochenodesoxycholic Acid
Hyodeoxycholic Acid
Glycocholic Acid
Glycochenodeoxycholic Acid
Deoxycholic Acid
Chenodeoxycholic Acid
4-Methylcatechol
Dulcitol
Enterodiol
Inositol
Vanillin
2,6-Dihydroxypurine
2'-Deoxyuridine
5-Hydroxymethyluracil
Adenosine 5'-Monophosphate
Flavin Adenine Dinucleotide
Hypoxanthine
Inosine
Inosine 5'-Monophosphate
Uracil
Uridine 5’-Diphosphate
Uridine
Uridine 5'-Diphospho-N-Acetylgalactosamine
Epinephrine
Pyridoxal 5'-Phosphate
Pyrroloquinoline Quinone
Citric Acid
D-Malic Acid
L-Malic Acid
Succinic Acid
A-Ketoglutaric Acid
Citramalic Acid
Tryptamine
D-Sorbitol
L-Arabitol
Ribitol
D-Fructose
D-Galactose
D-Glucose
D-Mannose
D-Glucose 6-Phosphate
N-Acetyl-D-Glucosamine
D-Glucoronic Acid
Pantothenate
Nicotinamide-N-Oxide
Nicotinic Acid
Pantothenol
3-Indolebutyric Acid
3-Indolepropionic Acid
Indole-2-Carboxylic Acid
Indole-3-Carboxaldehyde
1-Naphthylacetic Acid
2-Aminoethanesulfonic Acid
2-Aminoisobutyric Acid
2-Hydroxybutanoic Acid
2-Hydroxyisocaproic Acid
2-Methylsuccinic Acid
3-Hydroxy-3-Methyl Butyric Acid
3-Hydroxybutyrate
3-Methylcrotonyl Glycine
4-Oxopentanoate
Adipic Acid
Azelaic Acid
Caffeic Acid
Creatine
Creatine Phosphate
D-Lactic Acid
Glutaric Acid
Guanidinoethyl Sulfonate
Hydrocinnamic Acid
Kinic Acid
L-3-Phenyllactic Acid
L-Lactic Acid
L-Dihydroorotic Acid
Malonicacid
Mandelic Acid
Methylmalonic Acid
Phenyllactate (Pla)
Phenylpyruvic Acid
Pyrrole-2-Carboxylic Acid
Shikimic Acid
Vanillic Acid
Α-Hydroxyisobutyric Acid
TXB2 [9α,11,15S-trihydroxythromba-5Z,13E-dien-1-oic acid]
PGD2 [9α,15S-dihydroxy-11-oxo-prosta-5Z,13E-dien-1-oic acid]
12-Hete
O-Phosphorylethanolamine
Lysops 22:6
Lysopg 18:1
Lysope 18:1
Lysope 18:0
Lysope 16:0
Lysope 14:0
Lysopa 18:0
Lysopa 16:0
LipoxinA4 [5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid]
9-Hpode
13-HOTrE [13S-hydroxy-9Z,11E,15Z-octadecatrienoic acid]
9,10-DiHOME [(±)9,10-dihydroxy-12Z-octadecenoic acid]
γ-Linolenic Acid(C18:3N6)
Tridecanoic Acid
Palmitoleic Acid (C16:1)
Hexadecanoic Acid (C16:0)
Linoleic Acid (C18:2N6C)
Dodecanoic Acid(C12:0)
Elaidic Acid (C18:1N9T)
EPA [5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid]
DHA [4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid]
Cis-11,14-Eicosadienoic Acid (C20:2)
Cis-11,14,17-Eicosatrienoic Acid (C20:3)
Arachidic Acid(C20:0)
Α-Linolenic Acid(C18:3N3)
(S)-(-)-2-Hydroxyisocaproic Acid
3-(3-Hydroxyphenyl)Propionate Acid
3-Aminosalicylic Acid
Curcumin
Neopterin
Biopterin
Ethylmalonate
2-(Formylamino)Benzoic Acid
Ureidoisobutyric Acid
Uridine 5-Monophosphate
Deoxyadenosine
Trans,Trans-Muconic Acid
2-Methylglutaric Acid
Thiamine Triphosphate
5-Hydroxyhexanoic Acid
8-Hydroxy-2-Deoxyguanosine
N-Acetylthreonine
Pantetheine
Hypoxanthine-9-β-D-Arabinofuranoside
Orotidine
2'-Deoxycytidine-5'-Monophosphate
D-Glucopyranose
D-Fructose 6-Phosphate-Disodium Salt
Deoxyribose 5-Phosphate
Citraconic Acid
Oxoadipic Acid
3-Methoxy-4-Hydroxyphenylethyleneglycol Sulfate
Aminomalonic Acid
Dl-Glyceraldehyde3-Phosphate
2,4-Dihydroxybenzoic Acid
Β-Hydroxypyruvic Acid
D-Fructose-1,6-Biphosphate-Trisodium Salt
Palmitaldehyde
Allysine
Fumaric Acid
9-HOTrE [9S-hydroxy-10E,12Z,15Z-octadecatrienoic acid]
8,15-Dihete
N-Acetylmethionine
Ribulose-5-Phosphate
Argininosuccinic acid
2-Deoxyribose 1-Phosphate
N-Acetylglucosamine 1-Phosphate
Indolelactic acid
(3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate
Pimelic acid
D-Glucarate
Xanthosine
Inosine diphosphate (IDP)
estrone 3-sulfate
ADP-ribose
UDP-glucose
3'-Sialyllactose
DL-3,4-Dihydroxyphenyl glycol
3-Methyladipic acid
3-Methylglutaric acid
Galactaric acid
2-Phenylbutyric acid
2-Methylbenzoic acid
2-(4-Hydroxyphenyl)ethanol
Hydroxyphenyllactic acid
Cinnamoylglycine
MARMESIN
N-Acetylaspartylglutamic acid
INDOLE-3-CARBINOL
DL-Benzylsuccinic acid
cis-7-Hexadecenoic Acid
cis-4-Hydroxy-D-proline
GDP-L-fucose
7-Methylguanosine
3-Hydroxypicolinic acid
N-lactoyl-phenylalanine
D-Mannose 6-phosphate
N-Acetylvaline
Glycerol 3-phosphate
Cyclamic acid
D-(+)-Malic acid
m-Coumaric acid
D-Fructose 6-phosphate
deoxyguanosine 5'-monophosphate (dGMP)
Tetradecanedioic acid
Tiglic acid
5-Methoxytryptophol
Salicylic acid
6β-hydroxytestosterone
2,2-Dimethyl Succinic acid
Dimethylmalonic acid
Carbamoyl phosphate
O-Acetyl-L-serine
Glucotropaeolin
Indoxylsulfuric acid
Porphobilinogen
Salicyluric acid
Formononetin
N-Oleoyl Glycine
D-Arabinose 5-phosphate
Hydroquinone
Anthranilic acid
Succinic anhydride
Indoleacetaldehyde
D-Xylulose 5-phosphate
Hexadecanedioic acid
Pyrophosphate
Vanillylmandelic acid
Gamma-Glu-Leu
PE(18:1(9Z)/0:0)
Dihydroxyacetone phosphate
5-oxoETE [5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid]
Adrenochrome
Methylstearate
Ethylsalicylate
Maltol
1-Nonanal
2-nonanol
1-Naphthol
Oxaloacetic acid
Butyl?Acetate
Sulfacetamide
2-n-Pentylfuran
N-(2-Methylbenzoyl)glycine
Orcinol
Aspirin
Sorbic acid
Methyl hexadecanoate
1-Tetradecanol
4-tert-Octylphenol
RICINOLEIC ACID
PHENYL-BETA-D-GLUCOPYRANOSIDE
Cis-3-Hexenylacetate
2-(Methylthio)ethanol
Methanesulfonic acid
2-Nonanone
Propylparaben
2,4-Di-tert-butylphenol
Methylparaben
(±)12-HEPE [(±)-12-hydroxy-5Z,8Z,10E,14Z,17Z-eicosapentaenoic acid]
(±)12-HETE [(±)12-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid]
(±)15-HEPE [(±)-15-hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid]
(±)16-HETE [(±)16-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]
(±)17-HDHA [(±)17-hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid]
(±)17-HETE [(±)17-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]
(±)18-HEPE [(±)-18-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid]
(±)18-HETE [(±)18-hydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]
(±)4-HDHA [(±)4-hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid]
(±)5-HEPE [(±)-5-hydroxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid]
(±)5-HETE [(±)5-hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid]
(±)7-HDHA [(±)7-hydroxy-4Z,8E,10Z,13Z,16Z,19Z-docosahexaenoic acid]
(±)9-HETE [(±)-9-hydroxy-5Z,7E,11Z,14Z-eicosatetraenoic acid]
11(S)-HETE [11S-hydroxy-5Z,8Z,12E,14Z-eicosatetraenoic acid]
11,12-EET [(±)11,(12)-epoxy-5Z,8Z,14Z-eicosatrienoic acid]
12,13-EpOME [(±)12(13)epoxy-9Z-octadecenoic acid]
13-oxoODE [13-oxo-9Z,11E-octadecadienoic acid]
14(S)-HDHA [14S-hydroxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid]
15-oxoETE [15-oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid]
17(18)-EpETE [(±)17,18-epoxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid]
5(S),15(S)-DiHETE [5S,15S-dihydroxy-6E,8Z,10Z,13E-eicosatetraenoic acid]
5-HETrE [5S-hydroxy-6E,8Z,11Z-eicosatrienoic acid]
6 keto-PGF1α [6-oxo-9α,11α,15S-trihydroxy-prost-13E-en-1-oic acid]
9,10-EpOME [(±)9,10-epoxy-12Z-octadecenoic acid]
9-oxoODE [9-oxo-10E,12Z-octadecadienoic acid]
LTB4 [5S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid]
LTD4 [5S-hydroxy-6R-(S-cysteinylglycinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid]
LTE4 [5S-hydroxy-6R-(S-cysteinyl)-7E,9E,11Z,14Z-eicosatetraenoic acid]
LXA5 [5S,6R,15S-trihydroxy-7E,9E,11Z,13E,17Z-eicosapentaenoic acid]
LXB4 [5S,14R,15S-trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid]
PDX [10(S),17(S)-dihydroxy-4Z,7Z,11E,13Z,15E,19Z-docosahexaenoic acid]
PGD1 [9α,15S-dihydroxy-11-oxo-prost-13E-en-1-oic acid]
PGE1 [9-oxo-11α,15S-dihydroxy-prost-13E-en-1-oic acid]
PGE2 [9-oxo-11α,15S-dihydroxy-prosta-5Z,13E-dien-1-oic acid]
PGF1α [9α,11α,15S-trihydroxy-prost-13E-en-1-oic acid]
PGF2α [9α,11α,15S-trihydroxy-prosta-5Z,13E-dien-1-oic acid]
PGJ2 [11-oxo-15S-hydroxy-prosta-5Z,9,13E-trien-1-oic acid]
PGK1 [9,11-dioxo-15S-hydroxy-prost-13E-en-1-oic acid]
RvD5 [7S,17S-dihydroxy-4Z,8E,10Z,13Z,15E,19Z-docosahexaenoic acid]
TxB3 [9α,11,15S-trihydroxythromba-5Z,13E,17Z-trien-1-oic acid]
Myristic acid
Myoinositol
4-Hydroxyhippurate
N-acetyl-beta-alanine
Scyllo inositol
Cysteine glutathione disulfide
TRP-GLU
7-ketodeoxycholic acid
13-methylmyristic acid
N-acetylornithine
Nonadecylic acid
D-Glucosamine 6-Phosphate
D-Glucuronolactone
3-Ureidopropionate
N-Amidino-L-Aspartate
Indole-3-Ethanol
Mono-Methyl Glutarate
3,3',5'-Triiodothyronine
Phenylpyruvate
METABOLITES_END
#END