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NMR Study

Project uploaded by:	Amrita
Project ID:	IMP_100034
Title:	Understanding Metabolic Alterations in Advanced Stage Chronic Kidney Disease Patients by NMR-based metabolomics
Project Description:	Understanding metabolic alterations in CKD is crucial, as serum creatinine-based diagnosis lacks precision, affecting key clinical decisions. In this study, a 1 H NMR-based metabolomics approach was employed to distinguish between advanced-stage CKD (ASCKD) patients and healthy controls (HC), as well as within the ASCKD stages (Stage 4 and Stage 5). Serum samples from 52 ASCKD (S4, S5) and 25 HC were analyzed. Multivariate and univariate analysis revealed distinct metabolic patterns across groups, providing insights into CKD pathophysiology and associated pathway alterations. Compared to HC, six metabolites were significantly altered in both stage 4 and 5 CKD patients with upregulated creatinine, urea, myoinositol, choline, N, N-dimethylglycine, and downregulated tyrosine, showing potential as biomarkers with AUC above 0.8 in ROC analysis. Additionally, myo-inositol, dimethylamine, N, N-dimethylglycine, and choline correlate positively with creatinine while tyrosine correlates negatively. Amino acid metabolism was downregulated in S5 indicating more severity. Within ASCKD patients, significant alterations were observed in metabolites such as glutamate, glutamine, alanine, threonine, myo-inositol, dimethylamine, citrulline, urea, citrate, and betaine. Pathway analysis identified five distinct metabolic pathways associated with CKD progression. Consequently, we propose a panel of serum metabolites which should be monitored along with creatinine for following CKD progression. Markers of oxidative stress, inflammation, and gut dysbiosis were evident in the perturbed metabolic profile due to the systemic impact of CKD.
Research Area:	Biological Sciences
Funding Source:	NA
Project Contributors:	Amrita Sahu 1,2 , Upasna Gupta 1,2 , Bikash Baishya 1,2 , Dharmendra Singh Bhadauria 3 , Neeraj Sinha 1, 2

Study uploaded by:	Amrita
Study ID:	IMS_100028
Title:	Understanding Metabolic Alterations in Advanced Stage Chronic Kidney Disease Patients by NMR-based metabolomics
Summary:	Understanding Metabolic Alterations in Advanced Stage Chronic Kidney Disease Patients by NMR-based metabolomics
Keywords:	chronic kidney disease; creatinine; discriminant models; metabolomics; nuclear magnetic resonance spectroscopy; Metabolic profiling
Publication:
Release Date:	July 31, 2025
Study Type:	Nuclear Magnetic Resonance (NMR)
Data Type:	Untargeted
IEC/IBSC Approval Number :	2023-203-PhD-133

Sr.No	Sample ID	Sample Name	Organism	Source	Sample Preparation Protocol	Sample Type	Experimental Condition	Time of treatment	Variant/Variety	Gender	Age	Replicates	Storage Conditions	Extraction Protocol
11	IMSM_101452	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
12	IMSM_101453	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
13	IMSM_101454	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
14	IMSM_101455	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
15	IMSM_101456	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
16	IMSM_101457	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
17	IMSM_101458	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
18	IMSM_101459	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
19	IMSM_101460	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.
20	IMSM_101461	Human Blood	Homo sapiens \| 9606	Serum	Serum samples were prepared for ^1H NMR analysis following the protocol outlined by Nagana Gowda, G. A., & Raftery, D. (2023).	Serum	Untreated	NA	NA	NA	NA	NA	80C	Metabolite extraction from serum samples was performed in accordance with the procedure described by Nagana Gowda, G. A., & Raftery, D. (2022),optimized for ^1H NMR-based metabolomics analysis.

Sr.No	NMR Exp ID	Sample Name/ID	Reference Standard	NMR Instrument Name	NMR Instrument Type	NMR Experiment Type	NMR Spectrometer Frequency	NMR Probe	NMR Probe temperature	NMR Solvent	NMR tube size	Data Transformation (Software/s Used)
1	IME_100687	Human Blood / IMSM_101442	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
2	IME_100688	Human Blood / IMSM_101443	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
3	IME_100689	Human Blood / IMSM_101444	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
4	IME_100690	Human Blood / IMSM_101445	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
5	IME_100691	Human Blood / IMSM_101446	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
6	IME_100692	Human Blood / IMSM_101447	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
7	IME_100693	Human Blood / IMSM_101448	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
8	IME_100694	Human Blood / IMSM_101449	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
9	IME_100695	Human Blood / IMSM_101450	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin
10	IME_100696	Human Blood / IMSM_101451	3-(Trimethylsilyl)propionic acid-d₄ sodium salt (TSP)	Bruker Avance III HD 800 Mhz	Solution-State NMR	1D 1H	800 MHz	Triple-resonance CPTCI cryogenic cooled probehead equipped with z-gradient	298K	D2O	5 mm	Topspin

Sr.No	First name	Last name	Email	Organization	Designation
1	Dr. Neeraj	Sinha	neerajcbmr@gmail.com	Centre of Biomedical Research	co_principal_investigator
2	Dr. Dharmendra	Bhadauriaria	docdharm10@gmail.com	Sanjay Gandhi Postgraduate institute of medical science	principal_investigator
3	Dr.Bikash	Baishya	bikash2baishya@gmail.com	Centre of Biomedical Research	principal_investigator
4	Upasna	Gupta	upasnagupta941@gmail.com	Centre of Biomedical Research	research_scholar
5	Amrita	Sahu	sahuamrita456@gmail.com	Centre of Biomedical Research	research_scholar

Sr.No	ftprun ID	NMR Exp ID	NMR Data Files
1	IMR_101286	IME_100687	190.zip
2	IMR_101287	IME_100688	191.zip
3	IMR_101288	IME_100689	192.zip
4	IMR_101289	IME_100690	193.zip
5	IMR_101290	IME_100691	194.zip
6	IMR_101291	IME_100692	195.zip
7	IMR_101292	IME_100693	196.zip
8	IMR_101293	IME_100694	197.zip
9	IMR_101294	IME_100695	198.zip
10	IMR_101295	IME_100696	199.zip

Download Metabolite/Compound

Sr.No	Structure	Details
1		3-Hydroxybutyrate CHEBI ID: 37054 PubChem ID: 3541112 Chemical Formula: C4H7O3- Smiles: CC(CC(=O)[O-])O InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
2		2-Hydroxyisovalerate CHEBI ID: 64669 PubChem ID: 99823 Chemical Formula: C5H9O3 Smiles: CC(C)C(O)C(=O)[O-] InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
3		Acetate CHEBI ID: 30089 PubChem ID: 175 Chemical Formula: C2H3O2 Smiles: CC(=O)[O-] InChI: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
4		Acetone CHEBI ID: 15347 PubChem ID: 180 Chemical Formula: C3H6O Smiles: CC(C)=O InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3 Mass to charge: NA Retention Time: NA Chemical Shift: NA
5		Alanine CHEBI ID: 16449 PubChem ID: 5950 Chemical Formula: C3H7NO2 Smiles: CC(N)C(=O)O InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) Mass to charge: NA Retention Time: NA Chemical Shift: NA
6		Arginine CHEBI ID: 16467 PubChem ID: 6322 Chemical Formula: C6H14N4O2 Smiles: N=C(N)NCCC[C@H](N)C(=O)O InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
7		Aspartate CHEBI ID: 29991 PubChem ID: 5960 Chemical Formula: C4H6NO4 Smiles: [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
8		Asparagine CHEBI ID: 22653 PubChem ID: 6269 Chemical Formula: C4H8N2O3 Smiles: NC(=O)CC(N)C(=O)O InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) Mass to charge: NA Retention Time: NA Chemical Shift: NA
9		Betaine CHEBI ID: 17750 PubChem ID: 247 Chemical Formula: C5H11NO2 Smiles: C[N+](C)(C)CC(=O)[O-] InChI: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 Mass to charge: NA Retention Time: NA Chemical Shift: NA
10		Citrate CHEBI ID: 16947 PubChem ID: 31348 Chemical Formula: C6H5O7-3 Smiles: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O InChI: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 Mass to charge: NA Retention Time: NA Chemical Shift: NA
11		Creatine CHEBI ID: 16919 PubChem ID: 586 Chemical Formula: C4H9N3O2 Smiles: CN(CC(=O)O)C(=N)N InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) Mass to charge: NA Retention Time: NA Chemical Shift: NA
12		Creatinine CHEBI ID: 16737 PubChem ID: 588 Chemical Formula: C4H7N3O Smiles: CN1CC(=O)NC1=N InChI: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) Mass to charge: NA Retention Time: NA Chemical Shift: NA
13		Choline CHEBI ID: 15354 PubChem ID: 305 Chemical Formula: C5H14NO Smiles: C[N+](C)(C)CCO InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
14		Dimethylamine CHEBI ID: 17170 PubChem ID: 674 Chemical Formula: C2H7N Smiles: [H]N(C)C InChI: InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 Mass to charge: NA Retention Time: NA Chemical Shift: NA
15		DimethylSuflone CHEBI ID: 9349 PubChem ID: 6213 Chemical Formula: C2H6O2S Smiles: CS(C)(=O)=O InChI: InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 Mass to charge: NA Retention Time: NA Chemical Shift: NA
16		Formate CHEBI ID: 15740 PubChem ID: 283 Chemical Formula: CHO2 Smiles: [H]C(=O)[O-] InChI: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
17		Glucose CHEBI ID: 17234 PubChem ID: 5793 Chemical Formula: C6H12O6 Smiles: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
18		Glutamate CHEBI ID: 29988 PubChem ID: 14598502 Chemical Formula: C5H7NO4 Smiles: N[C@@H](CCC(=O)[O-])C(=O)[O-] InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
19		Glutamine CHEBI ID: 28300 PubChem ID: 5961 Chemical Formula: C5H10N2O3 Smiles: NC(=O)CCC(N)C(=O)O InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) Mass to charge: NA Retention Time: NA Chemical Shift: NA
20		Glycine CHEBI ID: 15428 PubChem ID: 750 Chemical Formula: C2H5NO2 Smiles: NCC(=O)O InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Mass to charge: NA Retention Time: NA Chemical Shift: NA
21		Histidine CHEBI ID: 27570 PubChem ID: 6274 Chemical Formula: C6H9N3O2 Smiles: NC(Cc1cncn1)C(=O)O InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) Mass to charge: NA Retention Time: NA Chemical Shift: NA
22		Hippurate CHEBI ID: NA PubChem ID: NA Chemical Formula: NA Smiles: NA InChI: NA Mass to charge: NA Retention Time: NA Chemical Shift: NA
23		Hypoxanthine CHEBI ID: 17368 PubChem ID: 135398638 Chemical Formula: C5H4N4O Smiles: O=c1ncnc2ncnc12 InChI: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) Mass to charge: NA Retention Time: NA Chemical Shift: NA
24		Isobutyrate CHEBI ID: 48944 PubChem ID: 165337 Chemical Formula: C4H7O2 Smiles: CC(C)C(=O)[O-] InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
25		Isoleucine CHEBI ID: 24898 PubChem ID: 6306 Chemical Formula: C6H13NO2 Smiles: CC[C@H](C)[C@@H](C(=O)O)N InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
26		Lactate CHEBI ID: 24996 PubChem ID: 91435 Chemical Formula: C3H5O3 Smiles: CC(O)C(=O)[O-] InChI: InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
27		Leucine CHEBI ID: 25017 PubChem ID: 6106 Chemical Formula: C6H13NO2 Smiles: CC(C)CC(N)C(=O)O InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) Mass to charge: NA Retention Time: NA Chemical Shift: NA
28		Lysine CHEBI ID: 25094 PubChem ID: 5962 Chemical Formula: C6H14N2O2 Smiles: NCCCCC(N)C(=O)O InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) Mass to charge: NA Retention Time: NA Chemical Shift: NA
29		Methionine CHEBI ID: 16811 PubChem ID: 6137 Chemical Formula: C5H11NO2S Smiles: CSCCC(N)C(=O)O InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) Mass to charge: NA Retention Time: NA Chemical Shift: NA
30		Myo-inositol CHEBI ID: 17268 PubChem ID: 516572213 Chemical Formula: C6H12O6 Smiles: O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O InChI: InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- Mass to charge: NA Retention Time: NA Chemical Shift: NA
31		N, N-Dimethylglycine CHEBI ID: 17724 PubChem ID: 673 Chemical Formula: C4H9NO2 Smiles: CN(C)CC(=O)O InChI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) Mass to charge: NA Retention Time: NA Chemical Shift: NA
32		Proline CHEBI ID: 26271 PubChem ID: 145742 Chemical Formula: C5H9NO2 Smiles: O=C(O)C1CCCN1 InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) Mass to charge: NA Retention Time: NA Chemical Shift: NA
33		Pyruvate CHEBI ID: 15361 PubChem ID: 107735 Chemical Formula: C3H3O3 Smiles: CC(=O)C(=O)[O-] InChI: InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
34		Phenylalanine CHEBI ID: 28044 PubChem ID: 6140 Chemical Formula: C9H11NO2 Smiles: NC(Cc1ccccc1)C(=O)O InChI: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) Mass to charge: NA Retention Time: NA Chemical Shift: NA
35		Succinate CHEBI ID: 26806 PubChem ID: 160419 Chemical Formula: C4H4O4-2 Smiles: C(CC(=O)[O-])C(=O)[O-] InChI: InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 Mass to charge: NA Retention Time: NA Chemical Shift: NA
36		Trimethylamine CHEBI ID: 18139 PubChem ID: 1146 Chemical Formula: C3H9N Smiles: CN(C)C InChI: InChI=1S/C3H9N/c1-4(2)3/h1-3H3 Mass to charge: NA Retention Time: NA Chemical Shift: NA
37		Trimethylamine N- oxide CHEBI ID: 15724 PubChem ID: 1145 Chemical Formula: C3H9NO Smiles: C[N+](C)(C)[O-] InChI: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 Mass to charge: NA Retention Time: NA Chemical Shift: NA
38		Threonine CHEBI ID: 26986 PubChem ID: 6288 Chemical Formula: C4H9NO3 Smiles: C[C@H]([C@@H](C(=O)O)N)O InChI: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 Mass to charge: NA Retention Time: NA Chemical Shift: NA
39		Tyrosine CHEBI ID: 18186 PubChem ID: 6057 Chemical Formula: C9H11NO3 Smiles: NC(Cc1ccc(O)cc1)C(=O)O InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) Mass to charge: NA Retention Time: NA Chemical Shift: NA
40		Urea CHEBI ID: 16199 PubChem ID: 1176 Chemical Formula: CH4N2O Smiles: NC(N)=O InChI: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) Mass to charge: NA Retention Time: NA Chemical Shift: NA
41		Valine CHEBI ID: 27266 PubChem ID: 6268 Chemical Formula: C5H11NO2 Smiles: CC(C)C(N)C(=O)O InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) Mass to charge: NA Retention Time: NA Chemical Shift: NA
42		Ethylmalonate CHEBI ID: 132938 PubChem ID: NA Chemical Formula: NA Smiles: NA InChI: NA Mass to charge: NA Retention Time: NA Chemical Shift: NA

Study Data

NMR Study

Project

Study

Sample (Total Count:77)

Nuclear Magnetic Resonance (Total Count:77)

Author List

File Details (Total Count:77)

Metabolites/Compounds Download Metabolite/Compound

3-Hydroxybutyrate

2-Hydroxyisovalerate

Acetate

Acetone

Alanine

Arginine

Aspartate

Asparagine

Betaine

Citrate

Creatine

Creatinine

Choline

Dimethylamine

DimethylSuflone

Formate

Glucose

Glutamate

Glutamine

Glycine

Histidine

Hippurate

Hypoxanthine

Isobutyrate

Isoleucine

Lactate

Leucine

Lysine

Methionine

Myo-inositol

N, N-Dimethylglycine

Proline

Pyruvate

Phenylalanine

Succinate

Trimethylamine

Trimethylamine N- oxide

Threonine

Tyrosine

Urea

Valine

Ethylmalonate

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