#METABOLOMICS WORKBENCH chenweiyi_20210630_043416 DATATRACK_ID:2728 STUDY_ID:ST001855 ANALYSIS_ID:AN003006 PROJECT_ID:PR001170
VERSION             	1
CREATED_ON             	July 6, 2021, 10:34 pm
#PROJECT
PR:PROJECT_TITLE                 	Anti-anemia drug FG4592 retards the AKI to CKD transition by improving vascular
PR:PROJECT_TITLE                 	regeneration and anti-oxidative capability
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Acute kidney injury (AKI) is a known risk factor for the development of chronic
PR:PROJECT_SUMMARY               	kidney disease (CKD), with no satisfactory strategy to prevent the progression
PR:PROJECT_SUMMARY               	of AKI to CKD. Damage to the renal vascular system and subsequent hypoxia are
PR:PROJECT_SUMMARY               	common contributors to both AKI and CKD. Hypoxia inducible factor (HIF) is
PR:PROJECT_SUMMARY               	reported to protect the kidney from acute ischemic damage and a novel HIF
PR:PROJECT_SUMMARY               	stabilizer, FG4592 (Roxadustat), has become available in the clinic as an
PR:PROJECT_SUMMARY               	anti-anemia drug. However, the role of FG4592 in the AKI-to-CKD transition
PR:PROJECT_SUMMARY               	remains elusive. In the present study, we investigated the role of FG4592 in the
PR:PROJECT_SUMMARY               	AKI-to-CKD transition induced by unilateral kidney ischemia-reperfusion (UIR).
PR:PROJECT_SUMMARY               	The results showed that FG4592, given to mice 3 days after UIR, markedly
PR:PROJECT_SUMMARY               	alleviated kidney fibrosis and enhanced renal vascular regeneration, possibly
PR:PROJECT_SUMMARY               	via activating the HIF-1α/vascular endothelial growth factor A (VEGFA)/VEGF
PR:PROJECT_SUMMARY               	receptor 1 (VEGFR1) signaling pathway and driving the expression of the
PR:PROJECT_SUMMARY               	endogenous antioxidant superoxide dismutase 2 (SOD2). In accordance with the
PR:PROJECT_SUMMARY               	improved renal vascular regeneration and redox balance, the metabolic disorders
PR:PROJECT_SUMMARY               	of the UIR mice kidneys were also attenuated by treatment with FG4592. However,
PR:PROJECT_SUMMARY               	the inflammatory response in the UIR kidneys was not affected significantly by
PR:PROJECT_SUMMARY               	FG-4592. Importantly, in the kidneys of CKD patients, we also observed enhanced
PR:PROJECT_SUMMARY               	HIF-1α expression which was positively correlated with the renal levels of
PR:PROJECT_SUMMARY               	VEGFA and SOD2. Together, these findings demonstrated the therapeutic effect of
PR:PROJECT_SUMMARY               	the anti-anemia drug FG-4592 in preventing the AKI-to-CKD transition related to
PR:PROJECT_SUMMARY               	ischemia and the redox imbalance.
PR:INSTITUTE                     	Children's Hospital of Nanjing Medical University
PR:LAST_NAME                     	Weiyi
PR:FIRST_NAME                    	Chen
PR:ADDRESS                       	72 Guangzhou Road, Nanjing 210008, P. R. of China
PR:EMAIL                         	chen.weiyi@qq.com
PR:PHONE                         	0086-25-8311-7309
#STUDY
ST:STUDY_TITLE                   	The metabolomic resetting effect of FG4592 in AKI to CKD transition-day 21
ST:STUDY_SUMMARY                 	C57BL/6 mice were anesthetized using isoflurane. UIR was induced by clamping the
ST:STUDY_SUMMARY                 	right renal pedicle for 45 minutes and then releasing it to allow reperfusion,
ST:STUDY_SUMMARY                 	leaving the left kidney intact. Sham treated mice served as controls. Each mouse
ST:STUDY_SUMMARY                 	was located supine on a thermostatic pad (37 °C) to maintain its body
ST:STUDY_SUMMARY                 	temperature throughout the whole process. After 3 days of recovery, the mice
ST:STUDY_SUMMARY                 	received a daily intraperitoneal (i.p.) injection of FG4592 (10 mg/kg) or
ST:STUDY_SUMMARY                 	vehicle for 18 consecutive days. After treatment, the mice were sacrificed.
ST:STUDY_SUMMARY                 	Non-target metabolomics analysis was carried out using the kidney tissues of
ST:STUDY_SUMMARY                 	mice sacrificed at day 21 after UIR.
ST:INSTITUTE                     	Children’s Hospital of Nanjing Medical University
ST:LAST_NAME                     	Chen
ST:FIRST_NAME                    	Weiyi
ST:ADDRESS                       	72 Guangzhou Road, Nanjing 210008, P. R. of China
ST:EMAIL                         	chen.weiyi@qq.com
ST:PHONE                         	0086-25-8311-7309
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6
SU:AGE_OR_AGE_RANGE              	8 weeks
SU:WEIGHT_OR_WEIGHT_RANGE        	20-25 g
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Model Animal Research Center of Nanjing University
SU:ANIMAL_HOUSING                	standard specific pathogen free (SPF) conditions
SU:ANIMAL_LIGHT_CYCLE            	12:12-h light/dark cycle
SU:ANIMAL_FEED                   	food freely
SU:ANIMAL_WATER                  	water freely
#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           	-	b1	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b1.raw
SUBJECT_SAMPLE_FACTORS           	-	b2	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b2.raw
SUBJECT_SAMPLE_FACTORS           	-	b3	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b3.raw
SUBJECT_SAMPLE_FACTORS           	-	b4	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b4.raw
SUBJECT_SAMPLE_FACTORS           	-	b5	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b5.raw
SUBJECT_SAMPLE_FACTORS           	-	b6	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b6.raw
SUBJECT_SAMPLE_FACTORS           	-	b7	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b7.raw
SUBJECT_SAMPLE_FACTORS           	-	b8	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	RAW_FILE_NAME=b8.raw
SUBJECT_SAMPLE_FACTORS           	-	b9	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10	RAW_FILE_NAME=b9.raw
SUBJECT_SAMPLE_FACTORS           	-	b10	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10	RAW_FILE_NAME=b10.raw
SUBJECT_SAMPLE_FACTORS           	-	b11	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10	RAW_FILE_NAME=b11.raw
SUBJECT_SAMPLE_FACTORS           	-	b12	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10	RAW_FILE_NAME=b12.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Non-target metabolomics analysis was carried out using the kidney tissues of
CO:COLLECTION_SUMMARY            	mice sacrificed at day 21 after UIR.
CO:SAMPLE_TYPE                   	Kidney
#TREATMENT
TR:TREATMENT_SUMMARY             	C57BL/6 mice were anesthetized using isoflurane. UIR was induced by clamping the
TR:TREATMENT_SUMMARY             	right renal pedicle for 45 minutes and then releasing it to allow reperfusion,
TR:TREATMENT_SUMMARY             	leaving the left kidney intact. Sham treated mice served as controls. Each mouse
TR:TREATMENT_SUMMARY             	was located supine on a thermostatic pad (37 °C) to maintain its body
TR:TREATMENT_SUMMARY             	temperature throughout the whole process. After 3 days of recovery, the mice
TR:TREATMENT_SUMMARY             	received a daily intraperitoneal (i.p.) injection of FG4592 (10 mg/kg) or
TR:TREATMENT_SUMMARY             	vehicle for 18 consecutive days. After treatment, the mice were sacrificed.
TR:TREATMENT_SUMMARY             	Non-target metabolomics analysis was carried out using the kidney tissues of
TR:TREATMENT_SUMMARY             	mice sacrificed at day 21 after UIR.
TR:TREATMENT_COMPOUND            	FG4592
TR:TREATMENT_DOSE                	10 mg/kg
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	20 mg of each tissue sample were homogenized with 0.6 mL of 2 chloro
SP:SAMPLEPREP_SUMMARY            	phenylalanine (4 ppm) containing methanol (−20 °C), centrifuged, and filtered
SP:SAMPLEPREP_SUMMARY            	through a 0.22-μm membrane
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	A 2 μL aliquot of the samples was injected into a Thermo Ultimate 3000 system
CH:CHROMATOGRAPHY_SUMMARY        	equipped with an ACQUITY UPLC® HSS T3 column (150 × 2.1 mm, 1.8 μm, Waters,
CH:CHROMATOGRAPHY_SUMMARY        	Milford, MA, USA) maintained at 40 °C. The mobile phase for positive mode
CH:CHROMATOGRAPHY_SUMMARY        	analysis consists of 0.1% formic acid in water (phase C) and 0.1% formic acid in
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile (phase D), while the mobile phase for negative mode analysis
CH:CHROMATOGRAPHY_SUMMARY        	consists of 5 mM ammonium formate in water (phase A) and acetonitrile (phase B).
CH:CHROMATOGRAPHY_SUMMARY        	Phase C and D, as well as phase A and B, were mixed and delivered at a flow rate
CH:CHROMATOGRAPHY_SUMMARY        	of 0.25 mL/min with a gradient program as follows: 0~1 min; 2% B.D  1~9 min,
CH:CHROMATOGRAPHY_SUMMARY        	2%~50% B.D  9~12 min, 50%~98% B.D  12~13.5 min, 98% B.D  13.5~14 min, 98%~2%
CH:CHROMATOGRAPHY_SUMMARY        	B.D  14~20 min, 2% D-positive model (14~17 min, 2% B-negative model).
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Ultimate 3000 system
CH:COLUMN_NAME                   	ACQUITY UPLC® HSS T3 column
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Proteowizard software (v3.0.8789)
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	AUC
MS_METABOLITE_DATA_START
Samples	b1	b2	b3	b4	b5	b6	b7	b8	b9	b10	b11	b12
Factors	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:sham | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):-	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10	surgery:UIR | day after surgery:21 | FG-4592(10 mg/kg):10
(-)-Bornesitol	1181475.957	1448404.788	2784085.928	2027369.758	2706139.872	1793385.347	6109947.641	10844907.17	4413636.734	36439876.71	13249923.75	2730991.65
(R)-5,6-Dihydrothymine	89114047.18	28695306.38	118467072.4	28508456.92	53917150.71	34852579.33	109265487.6	35685916.02	67977060.16	40787553.69	44454506.29	10031332.98
(S)-1-Pyrroline-5-carboxylate	84420377.96	26261852.07	57074315.98	10578514.88	34445011.34	33820392.18	32013127.53	73623200.48	100563487.6	25817148.88	19120310.69	10649612.62
1,1-Dimethylbiguanide	75141779.1	48186188.61	54677494.27	59416021.13	36827404.73	45701251.52	52084885.28	50144900.93	48356421.94	64326678.5	51893633.43	29681044.32
12-KETE	141778.27	63271039.21	11351828.99	3758399.241	6276520.163	2080951.366	5425457.523	6731484.583	210011.4009	235834.0755	282972.8544	173826.1131
12-Keto-leukotriene B4	4596136.473	2235912.975	2532109.865	449304.5827	16958253.68	35378488.89	26877606.24	25490424.57	28274067.65	22688034.04	24876934.75	1615524.392
13-L-Hydroperoxylinoleic acid	94299432.72	87816172.98	101385233	135684275.5	118578644.5	99857701.79	123412402.4	92424645.05	78345453.47	134944447.7	98600052.8	100236775.9
17a-Estradiol	11154517.87	10656983.69	2565370.082	8193591.087	12027593.4	10472242.25	3100673.111	11353608.04	2841100.044	2420377.548	3013061.926	3002074.597
1-Aminocyclopropanecarboxylic acid	441423150.5	235843155.8	303032270.5	347527939.4	188923695.1	227914062	275043328	304690471	243419392.1	381305979.7	342928647.9	340678559.1
1-Methylhistidine	122733204.2	42053274.52	119892942	127371867.3	39371254.64	47507865.56	46173265.86	46192483.45	47209473.58	57538520.55	53707083.98	60057480.13
1-Methylnicotinamide	14056617.31	1138923.467	6821626.946	4674876.925	8122877.984	15082276.61	83133439.08	150805282.3	87655551.28	148154898.4	166111532.5	108536248.3
1-Pyrroline-2-carboxylic acid	47093159.71	28792959.7	28183872.79	64165758.88	31024756.31	40947772.91	21263711.22	34910644.45	28150451.41	37656117.96	25293318.47	30658688.73
1-Pyrroline-4-hydroxy-2-carboxylate	122498205.1	97121226.47	77600939.54	246207866.6	169416811.4	161495287.5	37499919.77	38546466.58	164610884.4	46121638.06	47064395.54	248676958.2
2-Amino-4-oxopentanoic acid	57719470.46	74511784.63	70533708.04	49944925.28	16978610.44	39305280.19	16979032.35	10703848.09	8765028.08	11561838.36	19101479.26	19603273.56
2-Hydroxy-3-oxoadipate	15613550.1	29673672.56	25570995.16	18880212.05	38686519.35	77655318.33	128136806	9439180.378	43373624.57	47904135.55	38081422.74	3668637.521
2-Hydroxybutyric acid	206614429.1	123816632.7	201883930.3	149218855.3	115547397.3	218990583.5	274937635.3	189626786.7	245200473.7	309476294.3	188179306.7	102357584.4
2-Ketobutyric acid	234804305	247154813	79935195.3	117735245.8	102295972.3	116856068.9	77651888.42	63227920.05	156371992.2	78434539.98	86094687.87	80753857.08
3-Carbamoyl-2-phenylpropionaldehyde	6348921.028	5461695.5	7406171.479	6667381.443	1602560.681	2614591.882	5575129.837	1749467.937	4121360.597	3298321.902	3301129.788	510081.7168
3-Indoleacetonitrile	35864926.14	9154802.666	54705448.94	9165685.468	41751219.21	57436256.99	58219734.86	7530413.652	26671973.56	73048020.16	29135071.99	120183533.4
3-Methylindole	50995463.03	39391326.91	46048704.7	36438700.19	26502086.77	43188065.15	57482886.15	39002780.75	52027676.47	78770499	36137858.81	21172394.18
4,5-Dihydroorotic acid	39732867.81	181266689	184322078.6	168285631.7	131774249.1	38572598.1	171922222.6	208800353.4	204010434.2	52379521.06	201297347.4	174218370.1
4-Acetamidobutanoic acid	16728002.27	28316193.7	28642220.41	13603995.66	9393316.213	14631688.13	8303209.48	11317831.79	6530976.269	9290611.732	19298552.44	11879722.99
4-Guanidinobutanal	20362956.51	21123162.82	23310999.45	14062187.49	83209540.17	19253010.74	60134102.26	15803414.76	16814789.8	31383165.33	28667410.1	34191892.91
4-Hydroxycinnamoylagmatine	3829767.497	3926282.881	2996423.551	8611064.321	898653.2294	18453018.17	65739993.29	21527438.49	47098561.13	41324712.52	25262305.63	2069030.325
4-Oxoglutaramate	81029901.37	342094705.3	227403430.1	241011270.5	359789477.2	140045285.5	221245032.9	80999186.19	142002861	140471678.4	140512053.8	188248088.3
4-Pyridoxic acid	4777438.771	2899658.402	5107569.454	3465914.139	3398585.707	4132468.042	6091507.561	3861740.484	6277757.415	13310620.03	4887116.973	4147592.752
5,6-Dihydro-5-fluorouracil	1144449898	709019321.2	1102858676	870865619.1	654168120	1186784678	1477348084	1097312965	1337540133	1657377180	1027222958	652220270.9
5-Amino-2-oxopentanoic acid	68147501.42	46965800.77	60734508.89	53227005.06	37538875.12	59707188.91	80481600.01	52451797.55	71511150.23	66699366.37	52181857.19	41701874.55
5-Aminolevulinic acid	47799122.26	50039604.85	16417078	19578678.74	15853775.32	20149194.62	9677445.319	22143280.84	9944113.407	16772274.49	27250341.18	25970855.88
5-Hydroxylysine	323783175.9	118874772.4	178525872	245146804.3	26292261.27	8066650.194	52495592.31	46034262.1	58244870.09	83446374	74858414.8	18195011.44
5-phosphonooxy-L-lysine	205314384.3	1097074.935	81670310.06	106435687	4034150.313	2531881.742	25552123.67	34804292.38	15480815.36	31927762.94	75443838.42	89767799.55
6-Amino-6-deoxyfutalosine	2647143.374	7827152.148	11827103.15	14911730.97	11704619.62	5914532.593	5427201.022	8548603.653	11742066.21	3938544.822	7287146.898	994554.253
7,8-Diaminononanoate	33880574.73	23192762.27	20305671.48	41439504.31	10260801.24	10255777.09	78765467.04	34999762.37	35179943.2	12012667.08	13442124.9	71025329.32
9(S)-HPODE	50620084.4	57680900.16	56766986.3	57098018.99	57783866.86	52778069.43	66249656.51	44767932.58	52464486.79	50492875.32	54508560.29	51269089.42
9-OxoODE	1276540.318	1194742.167	1323450.598	6168677.514	1490882.94	6637978.019	5641027.529	4892362.66	2075509.263	5595150.419	1119643.296	5649733.122
Adenine	123968334.8	536354900.4	192722814.8	260341141.5	129408307.9	187804545.2	135136583.1	84195515.32	114396627.5	94264210.12	86525572.56	81264543.6
Adenosine	591896108	2614213058	999551647.7	648522650.6	1215759151	1211241768	972262852.4	967214709.1	934582447	630020623.3	290713222.9	314356000.4
ADP	18917215.38	7603590.44	23169514.64	40308964.13	18211649.86	22890715.32	21641707.87	16187308.35	37623620.66	20107671.05	14718403.57	22961522.74
Agmatine	12319318.85	390734465.8	133922160.4	23112790.94	30465037.72	27727070.16	14598504.94	18746237.67	1753732.424	23798961.54	20615501.18	11139145.28
Aminoadipic acid	191319883.9	247125429.1	362218635.9	174722329.5	191577758	238845084.5	421484527.2	204090281.7	388132603.3	313879471.1	349910383.9	195945635.7
AMP	48781879.15	41535219.72	53017074.59	42966169.25	4438692.382	18802890.66	22010421.69	18028605.01	24197328.13	27509511.96	19192217.04	9833175.273
Argininosuccinic acid	255558443.8	7080120.145	123976480.5	195594565.2	31072934.8	121228610.1	139547462.6	188597760.7	133905199.4	278652055.6	125146155.4	84249425
Ascorbate	15046749.21	71952696.74	16257674.99	54655459.15	156190428.2	32918606.52	36511166.06	97178337.33	71793910.1	31771221.04	146080896.1	123177816.7
beta-Alanine	9549800.889	7377221.582	22768594.7	21383389.24	35275453.46	40656460.26	25778755.77	29381838.51	7879679.712	10696652.09	8175013.722	28617961.46
beta-Alanyl-L-arginine	16282393.36	13651238.19	20135876.26	11927374	11094685.65	24501779.43	33037905.38	18490782.11	25842675.75	50986622.21	39247375.08	18072078.89
Betaine	7506907091	66963477723	20128723819	9522531606	11917531614	14067268759	9478991477	3262231084	4479466406	5368827479	2960754794	1837458149
Carnosine	4973933.603	3368865.142	19074412.88	12152609.54	8507194.555	1421779.796	6238098.551	6871140.005	5591915.918	7889147.265	2079225.318	6352541.573
Choline	12274027.23	12206721.17	21800597.71	7605306.623	4460076.557	15358814.17	14506352.83	12376098.94	5691713.147	29753894.03	46396719.48	9222827.77
Cinnamaldehyde	45972792.95	45587846.39	40750421.05	36254394.78	24532464.87	16399496.19	28520167.52	35199645.72	26695494.58	11986956.7	20646390.66	13618014.96
cis-3-Hydroxy-L-proline	69466882.13	37923962.51	100193403.8	94313020.92	68973401.46	40401114.41	17266703.26	43908766.93	16758290.58	16001969.07	20249461.57	11620229.81
cis-4-Hydroxy-D-proline	38790589.83	33814398.71	29821129.48	73551272.23	39446752.85	32714059.27	38786025.32	27844549.59	23452812.02	44296685.37	26265258.22	54471906.53
CMP	107796193.8	262341206.4	146502508	95139274.03	55423982.21	71545897.19	95085924.28	39072562.86	72653857.5	88245420.12	46045318.05	44410130.19
Creatine	3285498413	1642997989	2499738066	2398415138	5392620826	7484277485	6726586280	7277108259	8653648278	7104085116	4162888912	3080129099
Creatinine	21513453.87	6650226.869	20297858.56	6530792.326	13026988.99	21541939.26	33987725.01	30901974.5	22991721.02	23639015.11	40599404.6	34432301.32
Cytosine	23201246.57	105899172.6	42283381.07	21402811.79	44911394.36	37824735.2	58573432.49	24212252.65	47096804.4	52011559.34	28589838.94	52616973.52
Deoxyadenosine	1196169.291	7862339.763	1063019.226	5194977.303	3669973.144	15454889.73	4696048.46	5464236.124	17287231.78	9865487.174	6076008.311	4252168.564
Deoxyuridine	14749810.92	16014000.57	12312639.78	2522361.693	1857288.614	4048416.048	1343000.212	5142806.952	1394787.482	5875464.955	5222484.518	1566465.143
D-Fructose	64813087.31	122412880.6	157888440.4	145795995.3	16008208.56	13798712.4	44551181.67	10390247.51	9188930.253	9116174.34	40808020.86	30914834.02
D-Glucose 1-phosphate	46815137.56	239052.7066	26527763.12	10368210.27	19511801.78	31822595.45	47183376.36	42211925.63	32853011.81	39772286.92	70498426.87	11183912.51
D-Glucuronic Acid	36164530.76	38647398.99	34745754.01	35636864.64	46050486.06	43139074.14	35807967.33	38331927.43	35309193.65	30428599.69	33252275.87	31935609.14
Diacetyl	20321830.34	7348441.322	17182017.46	13294096.43	9096886.033	6947957.353	7940451.608	7561073.196	14446593.2	12070305.7	31266152.26	13150063.82
Dihydrouracil	143844261.5	119456774.5	108015998.7	97326609.1	134589754.9	80436086.86	89661635.61	167525230.7	101560776.8	137377686.4	104560289.2	79294521.19
Docosahexaenoic acid	1308596.087	3809250.079	4103484.607	5703871.987	12286666.85	3932453.67	7992123.372	10401049.28	6218678.721	5039516.135	7534147.908	4260677.178
Dodecanoic acid	59243634.73	88594731.67	74692971.93	93562055.2	83280604.2	100169549.1	100101871.2	112819201.4	123522547.9	147923221.6	142590570.2	122141425.2
D-Xylose	3610435.549	13637880.19	13473140.33	11939628.85	8203080.809	18987163.27	2745601.251	8447828.062	41185995.61	18003199.83	18146646.07	17194097.11
Ectoine	35763276.34	500202502.6	196692098.2	123195710.1	550775773.2	630265988	353550931.4	340619947.2	606360069.7	169243928.7	135841943.5	151444186.4
Ergothioneine	1033837044	9180590488	3287548653	1186066182	2160014767	2154835487	1688305652	1054525482	1668850840	1499871132	38720588.69	332232096.7
Erucic acid	10300653.6	35903549.68	7170393.189	23742560.73	6588899.042	10334763.08	4951252.98	7318853.542	10554769.85	5104211.867	15199537.85	11290859.93
Erythritol	63747520.47	169390425.6	126846570.4	99878179.39	169190521.5	157851090.4	118177909.3	109368833.5	158829612.4	96992495.67	86612687.97	100471684.9
Ethylmethylacetic acid	18862436.85	9157712.58	26553335.72	11478956.79	15927362.75	27019328.16	31672662.2	14564125.68	36315008.53	25163956.69	16426163.81	30650353.76
Formylanthranilic acid	1721699.069	7422835.019	4533818.829	2932029.116	8310095.217	6327467.152	4756859.341	2957591.308	4958833.674	4608811.147	2602940.297	1826977.202
gamma-Aminobutyric acid	6666734916	1916273954	6979015611	7364108049	3372389610	5189737124	8037126854	5838520777	7144290172	10669981007	5419488876	5483795277
gamma-Glutamylalanine	7945526.342	22330007.91	29575697.36	23218361.24	50087855.3	48340538.57	35333710.87	38094567.28	41079830.59	43401025.99	17994593.99	15235609.58
gamma-L-Glutamyl-L-2-aminobutyrate	26344129.1	17433715.49	31915741.37	26679703.79	16047744.25	24920684.01	30611929.12	23366745.06	53480655.98	56926219.35	20870392.32	21409971.17
Gamma-Linolenic acid	5795634.582	6018348.756	4097216.335	1275126.952	6304414.525	5760417.35	1231189.123	1183270.291	3856632.028	3487719.691	6086792.913	5858796.156
Gentamicin C1a	6439218.215	6574698.108	6227684.586	27941282.6	28539402.69	38535697.04	47788093.76	21590206.76	41361479.34	47025198.81	18746660.71	30444168.84
Glycerophosphocholine	430681276.8	11367722.08	69087557.19	317174973	19136976.71	106130357.3	292570299.4	54967128.55	187209419.1	563483551.7	290014128.5	412542933.1
GMP	1567749.66	109786951.6	26987287.87	11229231.17	30076047.59	25643459.95	23334198.33	13732199.25	20475951.71	13775122.42	9467564.038	27299142.72
Hydrogen phosphate	1217296390	228978919.8	910753559.5	1003895318	624661918.5	752620961	1089413720	991577728.4	925962415.2	1170091527	1086978992	993957421.8
Hydroquinone	140655160.5	348161775.8	98687311.1	413721075.7	161751708.2	47995562.15	44523877.63	45197009.8	252933281.9	254318133.3	157538835.4	135474351.4
Hydroxypyruvic acid	122054993	29331542.38	71621234.94	47315558.55	20228870.28	75088922.41	50964669.5	6972443.438	15888097.22	7692579.724	24003541.45	23040823.32
Hypotaurine	85082160.54	3175089.644	38826503.83	24726149.62	13016990.22	16998258.68	84367910.81	11903756.63	18433871.29	171014145.7	89672106.41	15243917.68
Hypoxanthine	8802084284	33550044238	3123055279	7869851001	3148479437	2788433863	2823170394	924888430.3	1503066510	1338511834	673095284.3	878771627.1
IMP	7800043.824	11170415.9	8430947.255	7292548.546	6660632.131	7173097.172	8894228.278	4001151.617	7712637.481	5614080.37	787930.1257	334592.1841
Indole	13455700.96	14667894.85	15366863.95	16216675.35	11537184.98	13408849.66	16669602.25	12791283.02	15348128.91	16952838.5	13477830.34	8120768.724
Indoleacetaldehyde	31197402.65	23295373.8	26960694.26	21234120.13	18646950.14	26860788.05	31728134.21	25852345.54	33292300.29	43291864.76	24887730.52	17963846.48
Indoleglycerol phosphate	113856273.4	1329670.605	5009334.884	24260451.36	22740034.88	80029625.07	291071654	233664474.8	183257522.2	336263814.3	260116257.4	138968979.1
Inosine	721974330.9	1284284966	788524247.2	540982804.3	264490445.8	311501711.7	333613310	134760512.5	284194980.6	302698419.8	107187659.3	236548062.6
Isocitric acid	53940972.74	43973054.98	52053939.79	28597262.38	29083839.65	44674693.32	170448761.3	64835843.15	170184835.6	139510986.4	62798727.14	6905740.674
Isonicotinic acid	38478173.79	13314089.9	50244512.54	42803330.87	56208354.26	34889683.1	28478571.03	23776045.23	42077901.02	21635448.18	34889512.34	28894550.34
Isovaleric acid	743073330.8	225414147.7	602033307	584658283	534197862.8	776916390.2	809809202.4	791035638.5	896696063.6	884413472.9	789853988.6	318075522.9
Ketoleucine	302511676.6	336701647.3	484000561.5	853543353.1	450369773.8	443488977	351759398.2	641681381.1	450740569.6	529106476.8	634718752.1	474659395.2
L-2,4-diaminobutyric acid	21582436.23	13222782.04	16132655.41	16697632.05	13148998.64	15144798.17	24284992.48	19053871.02	21659472.15	27996861.81	16332024.37	10924629.01
L-Alanine	29686416.59	5690963.47	26215740.56	5359108.212	6085404.517	27613555.86	7750656.499	23829136.59	7092252.39	59536839.61	5872678.221	5876799.683
L-alpha-Aminobutyric acid	12906259.57	13856341.55	11561138.97	33322745	27403792.27	6510724.394	28725737.85	48977578.36	37654807.94	47222622.49	64134605.92	49610935.94
L-Arabinose	81016915.03	6257425.276	18235233.93	12960638.86	2068908.147	7177931.599	2309699.154	2104375.893	2149800.631	11071831.09	11521235.32	2952899.941
L-Arginine	3072202702	1441895699	2076061811	2016472285	1750440271	2067818428	2208853889	1879046760	1840833470	2451134746	1817608936	1186082860
L-Asparagine	410384952.6	31491801.93	273382282.9	325376929.3	331174700.8	357312742.6	478747875.7	455328187.1	343306717.9	558650518.2	382876622.2	322763557.5
L-Aspartic acid	1349595979	159285182	1157248379	1289597853	739820457	874452680.3	1008824315	1152915051	907545433.2	1108329244	1276566010	871643200.7
L-Carnitine	2826849930	448780054.2	1099338780	1557554612	1113227121	1497624362	2189518789	2451570525	2305638996	3415120997	3153608334	2656460451
L-Cysteine	80960672.07	61874917.61	23552700.76	37295705.35	32733823.61	35489326.2	30322529.5	18836629.18	48971454.18	22603782.65	28256555.15	26599907.96
L-Cystine	1196576344	1039258.839	402058281.6	494920013.6	25239376.9	37731763.93	22054787.79	257161188.8	117406401.3	3153320.401	327032745.6	173907.5474
L-Fucose	32474292.1	227525380.6	86522089.99	56646963.48	105834186.1	115847706.4	87307782.17	58097686.05	102554558.2	71280932.86	25220242.92	27847347.92
L-Glutamic acid	5204043657	4666727540	4515138294	4773809128	2783413393	3285407680	4154371944	4059339223	3120715056	4965651324	5162566199	5561917615
L-Glutamic gamma-semialdehyde	114147890.8	82794544.94	88179641.3	77310429.61	66802236.2	105606828.5	128241025.4	93302944.83	142440972.2	175167573	89145428.31	55884111.96
L-Glutamine	2544806839	174271368.1	1673212576	2104059386	1373291772	1915458980	2189199353	2323364414	1820313119	2507593174	2003511939	1406687093
L-Histidine	772544126.9	74456940.44	392543514	474433512.4	223734773.9	257280775.8	340817624.1	451543210.1	425136026.6	813430504	658664622.6	354868778.1
L-Homophenylalanine	9864455.114	13245672.63	12115571.51	9079600.57	12461048.22	16678037.89	26554495.54	13284569.36	20922062.93	28959571.62	13478907.38	11735558.09
L-Isoleucine	6620092429	4123727686	4501778298	4281377564	2688074031	4848033528	5480977697	4459637421	6363528699	8289823410	4143336202	2623318948
Lithocholic acid	333161405.6	64349695.61	56979193.07	44451443.66	58750643.04	42046855.15	55291352.35	40433181.06	77427849.7	39496432.92	38211879.68	72819045.86
L-Kynurenine	6528020.135	8932949.432	7595765.399	8291275.647	5432525.793	8538885.801	18802091.08	9025859.212	11915172.47	15218877.95	10642427.95	4899111.906
L-Leucine	13140252523	6474050564	9164701151	9102865744	5786194554	10586735287	12036830545	9393429737	12427137017	16623045400	8373235745	5384126104
L-Lysine	3446534205	2316207756	2562011556	2670739002	1581218322	1925526690	2152676625	2100238176	1932861186	2700885103	2194294119	1098223543
L-Methionine	3749419772	2265493684	3687576598	2936891965	2247121215	3972214147	5007611113	3523199947	4778734317	5701345878	3559046939	2202946848
L-Methionine S-oxide	60521966.49	7941917.926	30954984.29	45996671.8	6411499.172	13498811.18	25253681.29	19594277.98	18012859.27	30746120.69	28260894.35	37316624.1
L-Phenylalanine	4167448.035	2288511.769	4885210.072	6422060.603	104791299.4	41941073.25	18025197752	7267397.266	11294505.24	6696789312	2845851740	1488592303
L-Pipecolic acid	40369354.96	30557766.42	36144282.03	25163703.3	63389641.2	124954679.9	130100955	380494562.4	675920834.5	360941475.6	85745935.7	37079048.38
L-Proline	72955512.38	111758185.1	58423959.48	61556481.15	95601159.14	21202026.71	124292190.5	465707097.1	23755799.71	23900321.19	17963405.38	12717694.31
Lumichrome	101432645.5	74561169.98	95131355.29	69194276.55	7328468.767	40424344.03	52269643.28	34087602.32	61095271.42	67701624.63	32065348.6	29333540.46
L-Valine	6637477874	7983574271	4993400108	4054061127	3789290290	4189851437	5713540113	4705623841	6027044086	6376716757	3999217310	2986709630
Maleic acid	28704249.05	33990889.59	7470940.592	35005271.48	54695978.28	53995049.87	131967510.7	70941377.59	15303026.15	94342025.83	148232004.8	15680738.31
Mannitol	38839153.34	208354336.3	47124532.04	352979817.3	176165996.8	380000013.8	271171661.5	301519191.5	62709373.79	326417105.1	61295836.32	40849028.9
Methyl jasmonate	16293181.71	7224462.331	9075660.679	14228503.97	6404176.468	7898756.874	8052220.749	3101204.171	3765363.735	6273522.075	6606506.119	6525410.222
N6-Acetyl-L-lysine	64595453.41	110706065.2	69543199.95	42957716.69	38589467.76	47379935.05	43380055.15	23711052.81	37483938.19	43155090.67	7001558.437	17345042.05
N-Acetylglutamic acid	3778891.721	4950721.729	8494934.253	4354939.643	5766302.1	8827492.2	15208385.55	7523153.57	12293867.36	15030573.88	9096102.829	3594706.227
N-Acetyl-L-phenylalanine	9219548.39	8968244.091	7903083.181	5585419.836	3902868.212	5305104.007	4415416.632	1057586.767	4815201.335	5935454.3	936953.9842	5989680.425
N-Acetylornithine	100139539	54862930.85	117801728.2	107776924.6	113760750.1	145814366.9	129743900.4	78862146.19	95322269.17	102207941.2	60972063.98	52776013.51
N-Carbamoylputrescine	59811932.05	16723326.61	18386602.41	80379065.69	88253900.6	604216289.8	110175474.5	98879347.68	323105014.9	658918970.7	346680943.1	570225285.5
Niacinamide	8475315439	6264609179	8800760674	6350596977	3602155912	5624950031	7147213520	4449688651	6773070671	7767082019	4052627096	3241557841
Nicotinuric acid	5390341.269	1625651.118	7537614.646	5554196.285	3741060.413	6500156.241	11078229.61	8054360.247	7442291.297	14722166.21	5927164.119	3167489.18
Norepinephrine	78916511.31	98267948.39	76850804.2	99546962.95	87146166.99	148190626.8	148236676.5	196519672	197468975	249008880	211644684.7	146070682.9
Oleic acid	4712070461	7092682406	3750534011	4013770986	7511452762	12224517838	11865862267	9683028081	8804562794	12048403304	7934430832	7875612425
Ornithine	606350858.8	231617308.4	423232244.6	473339338.9	195227768	254580612.4	288552299	324160038.3	315820682.1	299718143.3	428342809.9	20580883.08
Oxoglutaric acid	241560582.9	1881458074	657767681.4	420837812.7	779727218.9	884192297.4	646628603.3	394912011.7	856737358.5	516575734.1	195485243.3	170520281.4
Palmitic acid	5315545.325	39008566.46	22764900.14	29601558.91	26785087.03	31903645.31	22394597.53	6304830.407	36565363.78	26296289.43	6355784.301	26565982.3
PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))	9127782.12	171381642.5	558881485.9	308416033.1	3450532.133	1399958.17	416153.0834	1244821.255	1086913.698	27671733.83	27302665.03	19664631.78
Phenol	340478516.3	3949558159	1117374278	605192331.5	1189437407	1438377099	910456214.1	582651007.5	1275453194	833643999.5	224549795.7	206658700.4
Phenylacetylglycine	37373523.8	41808901.45	41757583.28	73200799.87	30841859.97	52448315.24	48946630.88	83528665.46	83703562.22	187600959.4	74737237.69	46069466.59
Phosphohydroxypyruvic acid	10205043.45	15806146.17	28774862.88	8296687.034	8981616.656	9969635.206	42087961.37	11822784.49	93309740.32	83581942.78	11729609.85	11513654.69
Phthalic acid	850964705.1	186924792	166660584.1	168645438.1	1080530171	224342108.8	220992143.3	917919226.9	3284233565	4382910685	776382779.7	214304581.6
Pimelic acid	17633159.79	51958822.54	116154521.6	63575112.92	2834490698	7462251254	5390357148	312478744.5	61937592.17	15312006.56	43830706.45	8642686.34
Piperidine	1723479334	824814599.1	1167263487	1195441231	738920722.6	1360046242	1519354845	1205235859	1594645342	2154289455	1084144305	686023385.7
Porphobilinogen	171585892.4	184967852.4	166233491.3	162339263.3	226109501.2	195976853.2	189724821.9	183918369.6	194052300.5	180924052.2	195868369.7	188484064.9
Prostaglandin F2a	3175713.723	5861035.757	5574836.264	1510168.896	5332375.938	14658670.59	16579376	12893861.08	15108175.85	16119051.65	9533866.921	699999.5852
Prostaglandin G2	1345280.407	984067.4393	4640874.745	1355666.679	4238551.276	5059865.881	4157973.496	4754140.827	5650807.713	5331843.306	4129386.617	5262410.472
Prostaglandin I2	12151539.75	5978066.274	6645839.23	6294499.869	41983962.91	85585561.05	67600742.89	65100418.47	71032052.08	54749994.13	61145118.2	14794873.62
Putrescine	11629416.5	2613828.072	19301643.47	2908963.481	184900580.1	3487.220071	3487.220071	3487.220071	3487.220071	3487.220071	3487.220071	98646547.51
Pyroglutamic acid	77176974.48	60282665.66	113285013.9	869986599.7	262803430.4	219841371.1	251418302.9	60026768.05	177822160.8	376476030.6	55817260.33	49339991.73
Pyrrole-2-carboxylic acid	1357262869	863604284.8	66094233958	3487.220071	1066549111	973433960.4	1040953614	184513293.6	2454644460	641210040.1	1046897490	1117169210
Pyrrolidonecarboxylic acid	463029274.2	539220254.7	421095217.1	247204762.2	127179476	37745711.81	39648516.04	148612613.7	212794619.8	42147820.22	39045797.95	36661211.42
Pyrroline hydroxycarboxylic acid	2161851341	2002488171	8197662466	14687744279	217424409.2	514944484.6	410597694.6	384437681.6	67318968.61	189413659.8	53579831.25	57433046.34
Quinolinic acid	423855009	364125062.5	120401281.6	206835630.6	167735145.1	177124503.9	132802333.5	90743279.25	251665218.4	117419089.6	133825354	130908393.3
Saccharopine	29153713.02	3820353.82	10380407.73	34782091.14	41042827.92	48861629	38695051.24	32055158.74	35331476.69	45384236.29	21430651.05	4771369.085
Salicylic acid	33027167.96	30120497.26	30383069.58	31577102.55	27801071.85	32071899	28786124.24	32146027.82	24901797.08	25258335.45	32919077.26	34753237.91
Se-Methylselenocysteine	20216973.97	15704056.85	58863782.21	52002849.14	29492502.74	5505679.237	49031477.89	23953832.72	22968463.63	4999404.405	27635587.65	25879792.45
Sorbitol	34823710.11	25936847.57	40823139.72	21318990.06	25561572.21	11009063.32	30290139.48	43169039.33	58399680.76	9663234.781	60773508.01	46803763.89
Spermidine	4225859.452	244104059.6	41710375.44	45157357.13	130571376.8	169253360.1	56536908.95	36408000.55	126510414.7	69485221.46	14317427.01	178559445.2
Sphingosine	552901695.8	358165649.7	129082168.9	118682932.1	207229461.3	187541987	214375995.8	120215539.8	441409324.2	109627569.1	95688716.66	164167554.7
Stearic acid	13260640.7	14520998.72	12029276	12764494.39	10002891.75	12791682.17	8815701.715	10396465.67	10040151.61	10295880.89	14463633.55	11769509.82
Stearidonic acid	13524686.37	12853335.44	14471106.69	15748338.12	12214479.31	10653673.96	17086731.58	12799132.81	12132621.8	13065339.96	13196729.68	12012287.25
Taurine	862961100.8	408778986.1	904347529.6	958114892.9	854196210.9	1132813090	1218992565	1083372933	1087832012	1161476038	1200728174	1120125891
Thiamine	133861063.1	3925117.508	28841980.16	75288146.54	28122864.28	11856296.84	47849943.32	42466417.44	14272173.63	70515944.96	61877800.51	37503766.5
Thymine	90217037.58	68197329.25	56421294.15	87894664.78	58966824.64	74111829.88	76639494.98	90729463.9	72006081.93	68068531.92	91141818.8	43595697.55
Tryptophanol	6819956.738	5388052.606	6689843.361	5195468.378	2940476.841	3882836.877	4636288.254	3927926.316	4390210.267	7139192.06	4011504.497	1584566.727
Tyramine	19815748.26	11737875.01	19497804.52	17596989.62	21111612.86	17353169.41	13189647.41	17719667.89	11005811.89	15226737.55	18046676.65	14294639.32
Tyrosol	14102402.63	11066415.57	11592823.49	12545244.69	8532529.918	5386876.48	5773523.1	6885623.087	5502727.062	5624066.179	5224648.203	6557767.109
UDP-N-acetyl-D-mannosamine	64916.21538	39540817.9	19254668.78	3559142.899	12615923.65	20357669.28	11907455.32	81331.72756	480000.0251	43225.90861	156018.9025	53032.48152
UMP	12164767.79	168521934.5	66636517.75	21246548.4	50496866.25	46591288.48	20882678.18	1703895.017	7453446.207	1560451.979	3074288.661	5006172.288
Uracil	525464782.5	453865957.1	551648453.8	454398280.6	563262293.3	773132278.1	853236985.9	597077607	782272751.1	838228258.1	623042853.3	490541548.9
Uridine	37420935.31	35966071.11	33810001.36	26939162.73	13246819.3	18626054.03	27808844.87	15010601.96	25934559.17	27324148.21	14173532.01	10503605.73
Vanillylmandelic acid	15002745.09	16492887.97	15672738.4	14656277.63	20702344.9	16260983.2	16752020.32	16121674.33	17287406.63	14494233.46	16506467.01	16069497.19
Xanthine	874935743.6	502710731.5	670718716	583610791.1	800746189.4	1366213194	1638554618	1217353231	1508380280	1619248415	1050579343	434497625.2
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG	mz	rt	pubchem
(-)-Bornesitol	C03659	195.0846287	503.1105	440078
(R)-5,6-Dihydrothymine	C21028	128.0700785	206.427	676415
(S)-1-Pyrroline-5-carboxylate	C03912	114.0548	382.506	440162
1,1-Dimethylbiguanide	C07151	129.102121	76.7699	4091
12-KETE	C14807	301.214764	789.448	5283162
12-Keto-leukotriene B4	C05949	317.210692	640.487	5280876
13-L-Hydroperoxylinoleic acid	C04717	295.2257052	747.949	5280720
17a-Estradiol	C02537	272.1839318	456.226	68570
1-Aminocyclopropanecarboxylic acid	C01234	102.0549925	88.7725	535
1-Methylhistidine	C01152	170.0919191	83.0252	64969
1-Methylnicotinamide	C02918	137.0706463	88.7717	457
1-Pyrroline-2-carboxylic acid	C03564	114.0547779	423.2125	440046
1-Pyrroline-4-hydroxy-2-carboxylate	C04282	130.0484038	485.056	440282
2-Amino-4-oxopentanoic acid	C03341	132.0649345	495.694	439983
2-Hydroxy-3-oxoadipate	C03217	176.0371306	245.478	439945
2-Hydroxybutyric acid	C05984	104.0529989	124.558	440864
2-Ketobutyric acid	C00109	102.0337463	72.1613	58
3-Carbamoyl-2-phenylpropionaldehyde	C16587	193.067897	224.8955	21350391
3-Indoleacetonitrile	C02938	156.1201207	743.3395	351795
3-Methylindole	C08313	132.0805163	405.224	6736
4,5-Dihydroorotic acid	C00337	158.9595787	34.74445	439216
4-Acetamidobutanoic acid	C02946	146.0809443	401.0565	18189
4-Guanidinobutanal	C02647	130.0857545	788.032	559
4-Hydroxycinnamoylagmatine	C04498	276.1435167	251.616	5280691
4-Oxoglutaramate	C05572	145.0500165	91.8466	440726
4-Pyridoxic acid	C00847	184.0601935	312.019	6723
5,6-Dihydro-5-fluorouracil	C16630	133.0314377	124.558	121997
5-Amino-2-oxopentanoic acid	C01110	131.0537975	177.027	439402
5-Aminolevulinic acid	C00430	132.0649936	448.668	137
5-Hydroxylysine	C16741	163.107422	76.4473	3032849
5-phosphonooxy-L-lysine	C03366	243.0732765	83.62715	25163995
6-Amino-6-deoxyfutalosine	C20773	413.138494	400.98	56927843
7,8-Diaminononanoate	C01037	171.147499	450.2295	652
9(S)-HPODE	C14827	313.2365301	788.309	9548877
9-OxoODE	C14766	295.2256713	688.305	9839084
Adenine	C00147	136.0621474	122.099	190
Adenosine	C00212	268.102944	130.488	60961
ADP	C00008	428.0342211	116.7015	6022
Agmatine	C00179	131.129007	75.1086	199
Aminoadipic acid	C00956	162.0751618	99.0157	92136
AMP	C00020	348.0698035	409.267	6083
Argininosuccinic acid	C03406	291.1282762	87.6671	16950
Ascorbate	C00072	176.9711618	64.70245	54670067
beta-Alanine	C00099	90.05515283	164.181	239
beta-Alanyl-L-arginine	C05340	245.1486913	325.537	440637
Betaine	C00719	118.0858548	91.6125	247
Carnosine	C00386	226.011588	732.958	439224
Choline	C00114	104.1070038	458.594	305
Cinnamaldehyde	C00903	132.0649583	722.441	637511
cis-3-Hydroxy-L-proline	C19706	132.0649734	560.1745	7098652
cis-4-Hydroxy-D-proline	C03440	131.9739774	66.0489	440014
CMP	C00055	324.0574667	101.759	6131
Creatine	C00300	132.0764965	96.4569	586
Creatinine	C00791	114.0659432	429.032	588
Cytosine	C00380	112.0508128	120.076	597
Deoxyadenosine	C00559	252.1087816	166.14	13730
Deoxyuridine	C00526	228.1928867	820.185	13712
D-Fructose	C00095	181.0138476	746.623	439163
D-Glucose 1-phosphate	C00103	261.0359327	90.7304	65533
D-Glucuronic Acid	C00191	195.1227655	363.34	94715
Diacetyl	C00741	86.06032111	396.435	650
Dihydrouracil	C00429	115.0385444	34.7625	649
Docosahexaenoic acid	C06429	328.1974242	469.5945	445580
Dodecanoic acid	C02679	199.9868648	34.736	3893
D-Xylose	C00181	151.0599894	702.115	135191
Ectoine	C06231	143.0811648	99.3215	126041
Ergothioneine	C05570	230.0950717	104.49	3037043
Erucic acid	C08316	338.3400627	795.786	5281116
Erythritol	C00503	122.0580295	79.8027	222285
Ethylmethylacetic acid	C18319	102.1277664	746.429	8314
Formylanthranilic acid	C05653	166.0472312	80.5915	101399
gamma-Aminobutyric acid	C00334	104.1070123	86.0205	119
gamma-Glutamylalanine	C03740	219.0967091	122.6825	NULL
gamma-L-Glutamyl-L-2-aminobutyrate	C21015	233.0915628	527.527	7014903
Gamma-Linolenic acid	C06426	278.1838754	459.5815	5280933
Gentamicin C1a	C00908	432.2815649	466.692	72396
Glycerophosphocholine	C00670	258.1088466	87.7636	439285
GMP	C00144	364.0631585	124.558	135398631
Hydrogen phosphate	C00009	98.98432855	90.36465	1004
Hydroquinone	C00530	110.0200619	647.205	785
Hydroxypyruvic acid	C00168	104.1070147	148.789	964
Hypotaurine	C00519	110.0271397	87.138	107812
Hypoxanthine	C00262	137.0444764	182.898	135398638
IMP	C00130	349.0530318	146.344	135398640
Indole	C00463	117.0569398	406.525	798
Indoleacetaldehyde	C00637	160.0756009	405.237	800
Indoleglycerol phosphate	C03506	288.0734722	88.8948	444150
Inosine	C00294	269.0871425	175.578	135398641
Isocitric acid	C00311	192.0321579	119.225	1198
Isonicotinic acid	C07446	124.0388045	106.041	5922
Isovaleric acid	C08262	102.0918121	83.8808	10430
Ketoleucine	C00233	131.5332797	828.9615	70
L-2,4-diaminobutyric acid	C03283	118.0651559	127.252	134490
L-Alanine	C00041	90.05535746	354.371	71080
L-alpha-Aminobutyric acid	C02356	104.0704814	352.6615	80283
L-Arabinose	C00259	151.0611807	622.616	439195
L-Arginine	C00062	175.1186823	83.4385	6322
L-Asparagine	C00152	133.0605342	85.3944	6267
L-Aspartic acid	C00049	134.0445067	86.5264	5960
L-Carnitine	C00318	162.1121109	90.0513	10917
L-Cysteine	C00097	120.9808461	72.1613	5862
L-Cystine	C00491	241.0303519	84.3297	67678
L-Fucose	C00507	164.0675017	71.61605	25310
L-Glutamic acid	C00025	148.0599221	89.4163	33032
L-Glutamic gamma-semialdehyde	C01165	131.0488927	348.561	193305
L-Glutamine	C00064	147.0754336	86.546	5961
L-Histidine	C00135	156.0762018	82.9738	6274
L-Homophenylalanine	C17235	180.101266	432.281	2724505
L-Isoleucine	C00407	132.1010224	155.991	6306
Lithocholic acid	C03990	376.310139	819.073	9903
L-Kynurenine	C00328	209.0916773	344.892	161166
L-Leucine	C00123	132.1010119	187.807	6106
L-Lysine	C00047	147.1119516	76.7699	5962
L-Methionine	C00073	150.0588596	124.558	6137
L-Methionine S-oxide	C02989	166.0526567	90.57	158980
L-Phenylalanine	C00079	166.1449463	348.5285	71567
L-Pipecolic acid	C00408	130.0856954	270.406	NULL
L-Proline	C00148	116.0700318	624.623	8988
Lumichrome	C01727	243.0867845	579.117	5326566
L-Valine	C00183	118.085965	122.099	6287
Maleic acid	C01384	98.51191898	65.9916	444266
Mannitol	C00392	182.9844635	32.06325	6251
Methyl jasmonate	C11512	224.0110229	733.108	5281929
N6-Acetyl-L-lysine	C02727	189.1227571	123.14	92832
N-Acetylglutamic acid	C00624	190.0706147	198.96	70914
N-Acetyl-L-phenylalanine	C03519	208.0964184	539.66	74839
N-Acetylornithine	C00437	175.1074011	104.647	439232
N-Carbamoylputrescine	C00436	132.1003102	675.443	502
Niacinamide	C00153	123.0546499	124.854	936
Nicotinuric acid	C05380	181.0605111	429.2455	68499
Norepinephrine	C00547	169.976027	34.736	439260
Oleic acid	C00712	282.2784345	814.896	445639
Ornithine	C00077	133.0969038	76.7903	6262
Oxoglutaric acid	C00026	146.0303001	71.5327	51
Palmitic acid	C00249	256.2608057	783.765	985
PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))	C00157	778.542317	813.697	NULL
Phenol	C00146	94.04540261	71.6302	996
Phenylacetylglycine	C05598	194.0797223	503.134	68144
Phosphohydroxypyruvic acid	C03232	184.9861061	756.9265	105
Phthalic acid	C01606	149.0213459	605.73	1017
Pimelic acid	C02656	159.9687483	45.8878	385
Piperidine	C01746	86.09677221	187.807	8082
Porphobilinogen	C00931	226.1796775	705.166	1021
Prostaglandin F2a	C00639	337.2360904	711.7755	5280363
Prostaglandin G2	C05956	351.2134583	722.663	5280883
Prostaglandin I2	C01312	335.2203698	640.535	NULL
Putrescine	C00134	89.50661724	673.689	1045
Pyroglutamic acid	C01879	130.0484952	234.485	7405
Pyrrole-2-carboxylic acid	C05942	111.0201116	756.83	12473
Pyrrolidonecarboxylic acid	C02237	130.0485834	271.754	439685
Pyrroline hydroxycarboxylic acid	C04281	130.0485597	774.751	11966267
Quinolinic acid	C03722	167.0126785	72.1613	1066
Saccharopine	C00449	276.1178625	97.84545	160556
Salicylic acid	C00805	139.1115851	725.437	338
Se-Methylselenocysteine	C05689	182.9847013	489.585	147004
Sorbitol	C00794	182.9837842	461.426	5780
Spermidine	C00315	146.1646788	67.422	1102
Sphingosine	C00319	300.2895361	786.666	5280335
Stearic acid	C01530	284.1845558	455.061	5281
Stearidonic acid	C16300	277.2153703	788.145	5312508
Taurine	C00245	126.0218617	86.9856	1123
Thiamine	C00378	265.1098367	86.588	1130
Thymine	C00178	127.0498345	345.739	1135
Tryptophanol	C00955	162.0910658	614.971	10685
Tyramine	C00483	138.0911296	344.208	5610
Tyrosol	C06044	121.0646746	741.836	10393
UDP-N-acetyl-D-mannosamine	C01170	608.0876462	151.5115	449043
UMP	C00105	325.0418156	115.768	6030
Uracil	C00106	113.0342306	125.162	1174
Uridine	C00299	245.0758387	208.17	6029
Vanillylmandelic acid	C05584	198.1847765	704.855	1245
Xanthine	C00385	153.0398059	193.367	1188
METABOLITES_END
#END