#METABOLOMICS WORKBENCH sdasari_20140321_9643551_mwtab.txt DATATRACK_ID:78 STUDY_ID:ST000045 ANALYSIS_ID:AN000074 PROJECT_ID:PR000044
VERSION             	1
CREATED_ON          	2016-09-17
#PROJECT
PR:PROJECT_TITLE                 	Concordance of changes in metabolic pathways based on plasma metabolomics and
PR:PROJECT_TITLE                 	muscle transcriptomics in type 1 diabetes.
PR:PROJECT_TYPE                  	Untargeted LC-MS Metabolomics
PR:PROJECT_SUMMARY               	Insulin regulates many cellular processes, but the full impact of insulin
PR:PROJECT_SUMMARY               	on cellular functions remains to be defined. Applying a mass spectrometry-based
PR:PROJECT_SUMMARY               	metabolomics approach, we report here alterations of 330 plasma metabolites
PR:PROJECT_SUMMARY               	33 metabolic pathways during an 8-h insulin deprivation in type 1 diabetic
PR:PROJECT_SUMMARY               	These pathways included those known to be affected by insulin such as glucose,
PR:PROJECT_SUMMARY               	acid and lipid metabolism, Krebs cycle, and immune responses and those hitherto
PR:PROJECT_SUMMARY               	to be altered including prostaglandin, arachidonic acid, leukotrienes,
PR:PROJECT_SUMMARY               	nucleotides, and anti-inflammatory responses. A significant concordance of
PR:PROJECT_SUMMARY               	and skeletal muscle transcriptome-based pathways supports an assumption that
PR:PROJECT_SUMMARY               	metabolites are chemical fingerprints of cellular events. Although insulin
PR:PROJECT_SUMMARY               	normalized plasma glucose and many other metabolites, there were 71 metabolites
PR:PROJECT_SUMMARY               	24 pathways that differed between nondiabetes and insulin-treated type 1
PR:PROJECT_SUMMARY               	Confirmation of many known pathways altered by insulin using a single blood
PR:PROJECT_SUMMARY               	offers confidence in the current approach. Future research needs to be focused
PR:PROJECT_SUMMARY               	newly discovered pathways affected by insulin deficiency and systemic insulin
PR:PROJECT_SUMMARY               	to determine whether they contribute to the high morbidity and mortality in T1D
PR:PROJECT_SUMMARY               	insulin treatment.
PR:INSTITUTE                     	Mayo Clinic
PR:DEPARTMENT                    	Endocrinology
PR:LAST_NAME                     	Nair
PR:FIRST_NAME                    	Sreekumaran
PR:ADDRESS                       	200 First Street SW, Rochester, MN 55905
PR:EMAIL                         	Dasari.Surendra@mayo.edu
PR:PHONE                         	507-284-0513
PR:FUNDING_SOURCE                	R01 DK41973, UL1 RR024150-01
PR:PROJECT_COMMENTS              	22415876
#STUDY
ST:STUDY_TITLE                   	Plasma metabolomics:  Comparison of non-diabetic controls with T1D patients
ST:STUDY_TYPE                    	Drug effect study
ST:STUDY_SUMMARY                 	Non-diabetic controls whose metabolites were compared to T1D patients with and
ST:STUDY_SUMMARY                 	insulin. Seven C-peptide?negative T1D subjects were studied on two occasions:
ST:STUDY_SUMMARY                 	during insulin treatment and the other following withdrawal of insulin for 8 h
ST:STUDY_SUMMARY                 	compared with matched healthy ND participants
ST:INSTITUTE                     	Mayo Clinic
ST:DEPARTMENT                    	Endocrinology
ST:LAST_NAME                     	Nair
ST:FIRST_NAME                    	Sree
ST:ADDRESS                       	-
ST:EMAIL                         	Dasari.Surendra@mayo.edu
ST:PHONE                         	-
ST:NUM_GROUPS                    	1
ST:TOTAL_SUBJECTS                	7
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
SU:SPECIES_GROUP                 	Human
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	T1D_S01	Group1B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S02	Group2B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S03	Group3B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S04	Group4B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S05	Group5B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S06	Group6B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	T1D_S07	Group7B	Treatment:Insulin Withdrawal	
SUBJECT_SAMPLE_FACTORS           	ND_S01	Group1C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S02	Group2C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S03	Group3C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S04	Group4C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S05	Group5C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S06	Group6C	Treatment:Saline Infusion	
SUBJECT_SAMPLE_FACTORS           	ND_S07	Group7C	Treatment:Saline Infusion	
#COLLECTION
CO:COLLECTION_SUMMARY            	Arterialized venous blood was obtained from a catheterized hand vein maintained
CO:COLLECTION_SUMMARY            	60°C using a hot box for the duration of the study. Plasma samples were stored
CO:COLLECTION_SUMMARY            	-80°C until analysis.
CO:SAMPLE_TYPE                   	Blood. Plasma was isolated for MS analysis.
CO:COLLECTION_LOCATION           	Hand vein
#TREATMENT
TR:TREATMENT_SUMMARY             	Saline Infusion | Insulin Withdrawal | Insulin Infusion
TR:TREATMENT_PROTOCOL_ID         	SI / IW / II
TR:TREATMENT_PROTOCOL_COMMENTS   	ND participants were kept on a saline infusion from the evening following their
TR:TREATMENT_PROTOCOL_COMMENTS   	| Insulin was discontinued for 8.6 +/- 0.6 h starting at 0400 h. | Insulin was
TR:TREATMENT_PROTOCOL_COMMENTS   	into a forearm vein to maintain blood glucose between 4.44 and 5.56 mmol | L
TR:TREATMENT_PROTOCOL_COMMENTS   	until 1200 h the next day.
TR:TREATMENT_COMPOUND            	Saline | Insulin
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma quality-control samples used in the study were prepared from pooled
SP:SAMPLEPREP_SUMMARY            	spiked with a selection of metabolites to mimic elevated levels of metabolites
SP:SAMPLEPREP_SUMMARY            	I- (insulin withdrawn) condition. Plasma was spiked with a standard mixture
SP:SAMPLEPREP_SUMMARY            	ratio of plasma to spiking solution) containing 100 µg/mL niacin,
SP:SAMPLEPREP_SUMMARY            	leucine, isoleucine, phenylalanine, tryptophan, citric acid, glucose, hippuric
SP:SAMPLEPREP_SUMMARY            	and taurocholic acid dissolved in 1:1 acetonitrile/water. All plasma samples
SP:SAMPLEPREP_SUMMARY            	µL) were thawed on ice at 4°C followed by deproteinization with methanol (1:4
SP:SAMPLEPREP_SUMMARY            	of plasma to methanol) and vortexed for 10 s, followed by incubation at -20°C
SP:SAMPLEPREP_SUMMARY            	2 h. The samples were then centrifuged at 15,871g for 30 min at 4°C. The
SP:SAMPLEPREP_SUMMARY            	were lyophilized (Savant, Holbrook, NY) and stored at -20°C prior to analysis.
SP:SAMPLEPREP_SUMMARY            	samples were reconstituted in 50% H2O/acetonitrile and passed through a
SP:SAMPLEPREP_SUMMARY            	YM3 filter (Millipore Corporation). The supernatants were transferred to
SP:SAMPLEPREP_SUMMARY            	vials, stored in the autosampler at 4°C, and analyzed within 48 h of
SP:SAMPLEPREP_SUMMARY            	in buffer.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	C18
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	high-strength silica 2.1 150 mm, 1.8 m; Waters
CH:CHROMATOGRAPHY_COMMENTS       	The liquid chromatography platform consisted of an Acquity UPLC system (Waters,
CH:CHROMATOGRAPHY_COMMENTS       	MA). Plasma metabolite separation was achieved using both hydrophilic
CH:CHROMATOGRAPHY_COMMENTS       	chromatography (ethylene-bridged hybrid 2.1 150 mm, 1.7 m; Waters) and
CH:CHROMATOGRAPHY_COMMENTS       	liquid chromatography C18 (high-strength silica 2.1 150 mm, 1.8 m; Waters). For
CH:CHROMATOGRAPHY_COMMENTS       	column, the run time was 20 min at a flow rate of 400 L/min. Reverse-phase
CH:CHROMATOGRAPHY_COMMENTS       	was performed using 99% solvent A (5 mmol/L NH4 acetate, 0.1% formic acid, and
CH:CHROMATOGRAPHY_COMMENTS       	acetonitrile) to 100% solvent B (95% acetonitrile with 0.1% formic acid). The
CH:CHROMATOGRAPHY_COMMENTS       	was 0 min, 0% B; 1 min, 0% B; 3 min, 5% B; 13.0 min, 100% B; 16 min, 100% B;
CH:CHROMATOGRAPHY_COMMENTS       	min, 0% B; and 20 min, 0% B. Other LC parameters were injection volume 5 L and
CH:CHROMATOGRAPHY_COMMENTS       	temperature 50C. Each sample was injected in triplicate with blank injections
CH:CHROMATOGRAPHY_COMMENTS       	each sample. Quality controls and standards were run at the beginning and end
CH:CHROMATOGRAPHY_COMMENTS       	the sequence.
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Agilent 6220 TOF
MS:INSTRUMENT_TYPE               	TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	Negative-ion mode/C18: A 6220 ToF MS (Agilent Technologies) was operated in
MS:MS_COMMENTS                   	positive and negative electrospray ionization modes using a scan range of
MS:MS_COMMENTS                   	m/z. The mass accuracy and mass resolution were <5 parts per million (ppm) and
MS:MS_COMMENTS                   	respectively. The instrument settings were as follows: nebulizer gas
MS:MS_COMMENTS                   	325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor
MS:MS_COMMENTS                   	150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run
MS:MS_COMMENTS                   	15.0 min.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Raw MS Intensities
MS_METABOLITE_DATA_START
Samples	Group1B	Group2B	Group3B	Group4B	Group5B	Group6B	Group7B	Group1C	Group2C	Group3C	Group4C	Group5C	Group6C	Group7C
Factors	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Insulin Withdrawal	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion	Treatment:Saline Infusion
2-Butanone_4-[6-(sulfooxy)-2-naphthalenyl]-	155103.6667	276712.5000	250082.0000	338701.8333	222400.6667	261165.3333	314010.5000	220828.0000		165558.0000	301389.0000	239306.6667	301983.0000	273185.6667
2-Methoxyestrone3-glucuronide	72286.0000	63813.3333	117560.5000	39446.8333	58604.3333	29655.1667	51748.6667	33056.0000	40428.0000	25838.6667	32902.0000	63035.3333	68708.6667	50633.6667
2-Oxo-3-hydroxy-4-phosphobutanoate	4079481.3333	4428458.6667	1867693.0000	2276804.1667	2404574.6667	2739638.5000	5078547.5000	3035323.6667	8061903.3333	3092924.6667	2922559.6667	2813365.3333	5444678.6667	3795538.6667
2-oxoisocaproicacid	108390.5000	72992.8333	71886.8333	70315.8333	109658.1667	66437.1667	67753.0000	86543.6667	26415.3333	60830.6667	52972.3333	73860.3333	81458.0000	70861.6667
5-Aminopentanoicacid	378741.1667	277000.8333	180528.8333	215675.5000	343450.6667	214697.8333	244059.6667	388493.6667	96774.3333	207206.3333	212260.3333	239534.6667	225296.6667	306554.3333
5-Aminopentanoicacid-1.419143	48830.3333	19270.0000	19807.6667	19616.3333	29182.2500	35290.0000	25148.3333	14144.0000			14535.6667			6445.0000
Acetoaceticacid	319470.3333	313814.0000	304386.0000	275592.5000	318816.0000	263028.3333	283763.0000	157889.3333	122543.3333	138783.3333	151722.0000	148849.6667	149898.6667	160766.0000
a-hydroxybutyrate	1129218.7500	1055030.2500	510198.7500	309931.5000	900072.1667	958829.6000	238997.3333	99244.6667	333865.6667	165628.0000	140181.0000	138971.0000	311694.0000	102848.0000
beta-D-Fucose	6562.5000						12188.0000	18411.5000		12263.6667	22614.6667	29585.6667	21402.0000	26264.5000
Dihydroxyacetone(glycerone)	3534286.5000	2530330.6667	3548558.5000	2975987.1667	3186961.3333	2958080.8333	2247866.1667	703817.6667		1557802.0000	1952608.5000	1514704.5000	1873186.0000	2513913.0000
Histidine	25547.6000	26767.5000	29624.3333	30856.6667	30918.5000	27438.6000	23787.5000	44931.6667	21077.3333	33860.6667	38758.0000	35270.0000	38355.0000	41025.3333
Leucine	225531.6667	178984.8333	123778.0000	140035.8333	237999.3333	144332.8333	169941.5000	174531.3333	43227.3333	123953.3333	115283.0000	135799.6667	158499.0000	140522.3333
Leucine-2.2727776	332266.8333	287586.1667	208793.1667	282313.5000	492962.1667	235868.6667	272438.5000	383702.3333	96762.6667	256262.0000	240917.6667	267549.3333	248818.3333	326280.6667
Pyroglutamicacid	198636.5000	114987.6667	90853.3333	147322.8333	143489.6667	107966.3333	105326.1667	149750.0000	99442.3333	225820.6667	113553.6667	98383.0000	79593.3333	305836.3333
sebacicacid	17087.6667	12664.0000			4657.0000	12208.0000	25886.0000							
Uricacid	764245.1667	465643.6667	704712.0000	704125.1667	770225.1667	652526.3333	833009.3333	380947.3333	337591.3333	481943.0000	664879.3333	975895.3333	594321.6667	746442.0000
C5 H5 Cl N2 S	1	34100	38328	34949	1	34176	33065	32062	28061	35633	37153	31878	48840	41144
C8 H6 N4 O4 S3	15225	14350	1	20591	19687	20331	1	17589	1	18601	20517	20725	17546	15917
C8 H Cl N2 O3 S	59375	1	59060	57480	49935	56617	60050	1	50760	60516	1	60148	1	47796
C4 H Cl3 N2 S3	54295	116624	141456	101240	56202	53111	50530	54179	43003	1	55010	54945	1	149483
C12 H24 O12	10619	1	1	11518	14643	9112	12879	11577	1	10574	10749	10338	1	1
C3 H4 O2	16001	18389	23112	18483	24856	19276	23120	8058	17289	17028	1	20204	25628	18026
C5 H16 N4 O S	1	1	1	17688	1	16408	36096	16758	1	1	19094	1	1	1
C4 H6 O2	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C5 H6 O3	86832	146747	1	1	113990	1	116406	94330	1	1	1	1	147068	124215
Dihydroxyacetone (glycerone)	1741365	77244	2255401	1829768	1731917	1953802	2070933	40524	1	1532736	1654965	1518705	1875522	1
Acetoacetic acid	140128	202550	172317	158550	173575	160751	151008	157989	124957	135202	144443	147904	164941	161209
C8 H20 N6 O	1	14614	14978	1	8766	1	1	1	1	1	1	1	1	1
C6 H13 N O3	15066	13464	10215	13331	12398	8739	14626	18507	8777	12087	17360	17566	9927	14803
C10 H14 N4 O6	1	7586	1	1	6629	1	1	5640	1	6960	1	6327	1	1
2-Butanone, 4-[6-(sulfooxy)-2-naphthalenyl]-	160983	315232	278344	352213	276054	168198	297564	229133	1	229718	311195	236534	317551	278550
C12 H25 N O3 S2	4735	16419	6621	8091	6966	6060	6505	8334	6590	1	7604	5275	5488	8908
5-Aminopentanoic acid	264448	254525	166549	170914	275824	171064	196063	362194	97325	206043	210940	227307	236150	296717
C4 H3 N3 O2	31476	18858	38123	36887	32534	29435	39247	1	17548	25397	34630	46178	32931	41397
Uric acid	586827	371016	760710	721957	641719	579473	716740	370900	349460	501398	662197	956766	629017	746636
C11 H21 N O7	21921	12408	10190	17680	21861	13635	16571	47910	14521	12217	44654	19889	1	17331
5-Aminopentanoic acid - 1.419143	1	1	1	1	1	1	1	1	1	1	15730	1	1	1
Pyroglutamic acid	224326	151800	119703	159144	161197	144473	146227	140942	101793	242121	111902	116162	81111	292883
C17 H4 O2	1	25367	1	1	1	1	18854	1	1	1	1	1	1	1
C6 H10 N6 O4	1	26999	1	1	1	1	1	1	1	1	1	1	1	1
C10 H16 O3 S	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C15 H8 N6 O5	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C9 H16 O3 S	1	25720	1	1	1	1	1	1	1	1	1	1	1	1
C14 H8 N6 O5	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C6 H6 O3	1	9934	1	1	1	1	1	1	1	1	1	1	1	1
C8 H15 N7 O3	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Leucine - 2.2727776	222754	214688	172250	201689	382833	205040	213528	378794	94976	246574	246611	185497	146127	335502
C9 H16 O3 S - 2.6250772	14676	17633	1	1	1	1	1	13681	1	1	1	1	1	1
C16 H25 N O2 S2	1	1	1	1	1	1	1	11599	1	1	1	1	1	1
C12 H6 N6 S	17011	1	16637	1	1	1	12645	19761	1	13821	1	1	1	16090
C20 H10 O18	8736	8239	11056	1	14549	10075	11181	8635	1	11032	1	17496	19320	14162
2-oxoisocaproic acid	67721	69392	66148	44712	67552	44615	56210	84168	27749	61908	54025	74649	80389	69422
C27 H2 N2 O23	1	16842	1	1	24485	1	23298	23985	10395	18990	20184	21817	18562	23539
C18 H6 N2 O19 S	1	1	1	53437	1	1	55662	1	40868	50478	46466	55381	47597	1
C21 H6 N2 O25	240402	536805	307400	357830	376832	343354	457505	435533	888179	461755	441807	428919	703316	545923
C13 H6 O18	936156	1687548	1053469	999300	1023743	930194	1314257	1352285	2505539	1300824	1231294	1154744	1801145	1571656
sebacic acid	1	5485	1	1	1	1	1	1	1	1	1	1	1	1
2-Methoxyestrone 3-glucuronide	42694	48226	124441	35187	46443	14607	31118	29962	41484	25477	33399	61918	66891	48150
C23 H28 N4 O3	1	1	12802	1	1	1	1	1	1	1	1	5893	7119	1
C32 H20 O6 S3	7674	6422	6610	6928	6970	6916	6608	6937	7048	7887	6189	7196	7371	1
C12 H12 N2 O9	23170	12028	11852	8743	10030	1	20939	21182	1	9707	12230	12710	9356	10606
C6 H13 N5 O2 S	64776	52784	39953	46441	47750	34971	1	1	1	1	54353	48638	39258	52261
C6 H13 Cl O5	1	1	1	1	1	1	1	49161	41739	27242	33473	1	28727	74548
C4 H2 O4	1	1	1	1	1	1	1	1	1	1	1	1	1	1
C12 H2 O15	1	8394	11016	13883	1	1	11907	1	16215	11902	12136	1	1	1
C18 H21 N O4 S	1	1	1	1	7357	1	1	1	1	1	1	5731	1	1
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
2-Butanone,4-[6-(sulfooxy)-2-naphthalenyl]-	294.0563	0.9280167	Mayo_RI					
2-Methoxyestrone3-glucuronide	476.2022	10.172761	Mayo_RI	443077				
2-Oxo-3-hydroxy-4-phosphobutanoate	213.9867	7.591397	Mayo_RI	25245610				
2-oxoisocaproicacid	130.063	4.9944606	Mayo_RI	70				
5-Aminopentanoicacid	117.0789	1.1872064	Mayo_RI					
5-Aminopentanoicacid-1.419143	117.079	1.419143	Mayo_RI					
Acetoaceticacid	102.0318	0.896349	Mayo_RI					
a-hydroxybutyrate	104.0474	2.2411954	Mayo_RI					
beta-D-Fucose	164.0686	0.9833889	Mayo_RI	439650				
Dihydroxyacetone(glycerone)	90.0318	0.89933956	Mayo_RI					
Histidine	155.0695	0.83680314	Mayo_RI					
Leucine	131.0946	2.0676668	Mayo_RI					
Leucine-2.2727776	131.0946	2.2727776	Mayo_RI					
Pyroglutamicacid	129.0425	1.4762219	Mayo_RI					
sebacicacid	202.1206	9.9398	Mayo_RI	5192				
Uricacid	168.0282	1.3378096	Mayo_RI												
C5 H5 Cl N2 S							
C8 H6 N4 O4 S3							
C8 H Cl N2 O3 S							
C4 H Cl3 N2 S3							
C12 H24 O12							
C3 H4 O2							
C5 H16 N4 O S							
C4 H6 O2							
C5 H6 O3							
Dihydroxyacetone (glycerone)							
Acetoacetic acid							
C8 H20 N6 O							
C6 H13 N O3							
C10 H14 N4 O6							
2-Butanone, 4-[6-(sulfooxy)-2-naphthalenyl]-							
C12 H25 N O3 S2							
5-Aminopentanoic acid							
C4 H3 N3 O2							
Uric acid							
C11 H21 N O7							
5-Aminopentanoic acid - 1.419143							
Pyroglutamic acid							
C17 H4 O2							
C6 H10 N6 O4							
C10 H16 O3 S							
C15 H8 N6 O5							
C9 H16 O3 S							
C14 H8 N6 O5							
C6 H6 O3							
C8 H15 N7 O3							
Leucine - 2.2727776							
C9 H16 O3 S - 2.6250772							
C16 H25 N O2 S2							
C12 H6 N6 S							
C20 H10 O18							
2-oxoisocaproic acid							
C27 H2 N2 O23							
C18 H6 N2 O19 S							
C21 H6 N2 O25							
C13 H6 O18							
sebacic acid							
2-Methoxyestrone 3-glucuronide							
C23 H28 N4 O3							
C32 H20 O6 S3							
C12 H12 N2 O9							
C6 H13 N5 O2 S							
C6 H13 Cl O5							
C4 H2 O4							
C12 H2 O15							
C18 H21 N O4 S							
METABOLITES_END
#END