Study Data


NMR Study

Project uploaded by: Upasna
Project ID: IMP_100033
Title: Characterizing Metabolic Dysregulation in Early-Stage Chronic Kidney Disease for Diagnostic Insight
Project Description: Chronic kidney disease (CKD) is a progressive condition that can be difficult to diagnose in its early stages, as conventional diagnostic methods such as serum creatinine and albumin assessments are often insufficient. Early-stage CKD (Stages G1-G3), defined by a glomerular filtration rate (GFR) of ≥30 mL/min/1.73 m², typically reflects normal to moderately reduced kidney function, often without overt symptoms. This study aims to address the gap in early CKD diagnosis by identifying metabolic alterations and potential biomarkers that could enable earlier detection and personalized treatment strategies. To investigate specific metabolic changes associated with early CKD, we performed a comprehensive metabolomic analysis of 115 human serum samples, including 24 healthy controls and 91 patients with early-stage CKD, using 1H nuclear magnetic resonance (NMR). Data preprocessing and statistical analyses, including principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), orthogonal PLS-DA (OPLS-DA), ANOVA, and Student's t-test, were conducted using MetaboAnalyst 6.0. Random forest modeling demonstrated strong differentiation between CKD stages. The diagnostic potential of the differentially regulated metabolites was assessed using Receiver Operating Characteristic (ROC) analysis, and metabolic pathway enrichment was conducted using the KEGG database. We identified significant alterations in ten metabolites across CKD stages: myo-inositol, glycerol, pyruvate, carnitine, phenylalanine, tyrosine, histidine, TMAO, 2-hydroxyisobutyrate, and 3-hydroxyisobutyrate (p < 0.05, VIP > 1). ROC analysis revealed area under the curve (AUC) values greater than 0.7, indicating promising diagnostic value for these metabolites. Pathway analysis highlighted significant dysregulation in the metabolism of inositol phosphate, tyrosine, histidine, pyruvate, and the biosynthesis of phenylalanine, tryptophan, and tyrosine. This study provides a detailed overview of the metabolic disturbances associated with early-stage CKD and identifies potential biomarkers for early detection. These findings could contribute to the development of personalized therapeutic approaches for the early management of CKD.
Research Area: Biological Sciences
Funding Source: University Grants Commission
Project Contributors: Upasna Gupta, Amrita Sahu, Dharmendra Singh Bhadauria, Bikash Baishya and Neeraj Sinha

Study uploaded by: Upasna
Study ID: IMS_100027
Title: Characterizing Metabolic Dysregulation in Early-Stage Chronic Kidney Disease for Diagnostic Insight
Summary: Chronic kidney disease (CKD) is a progressive condition that can be difficult to diagnose in its early stages, especially using conventional methods such as serum creatinine and albumin tests. Early-stage CKD (Stages G1-G3) is defined by a glomerular filtration rate (GFR) of ≥30 mL/min/1.73 m², which reflects normal to moderately reduced kidney function, often without overt symptoms. The aim of this study was to identify specific metabolic alterations and potential biomarkers for early-stage CKD detection, addressing a gap in the current understanding of CKD pathophysiology. To explore metabolic changes associated with early CKD, the study analyzed 115 human serum samples using ^1H nuclear magnetic resonance (NMR) spectroscopy. The samples included 24 healthy controls and 91 patients with early-stage CKD. Comprehensive data preprocessing and statistical analyses were performed using MetaboAnalyst 6.0, which included techniques like principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA), orthogonal PLS-DA (OPLS-DA), ANOVA, and Student's t-test. Random forest modeling was used to assess the ability of the metabolites to differentiate between CKD stages. The diagnostic potential of the metabolites was further evaluated using Receiver Operating Characteristic (ROC) analysis, and pathway enrichment analysis was conducted using the KEGG database. The analysis revealed significant changes in the concentrations of ten metabolites across CKD stages. These metabolites included myo-inositol, glycerol, pyruvate, carnitine, phenylalanine, tyrosine, histidine, TMAO, 2-hydroxyisobutyrate, and 3-hydroxyisobutyrate. Statistical significance was confirmed for these metabolites (p &lt; 0.05, VIP &gt; 1). ROC curve analysis showed area under the curve (AUC) values greater than 0.7 for these metabolites, indicating their potential for use as diagnostic biomarkers. Pathway enrichment analysis revealed significant dysregulation in several metabolic pathways, including those related to inositol phosphate metabolism, tyrosine and histidine metabolism, pyruvate metabolism, and the biosynthesis of phenylalanine, tryptophan, and tyrosine. This comprehensive metabolomic study highlights several key metabolic alterations in early-stage CKD that could serve as biomarkers for the disease. The findings suggest that changes in metabolic pathways involving amino acids, phospholipids, and other metabolites could be valuable indicators of early kidney dysfunction. By identifying these biomarkers, the study contributes to the growing body of research aimed at improving early detection and personalized treatment strategies for CKD. Furthermore, these biomarkers could assist in monitoring disease progression and tailoring interventions to individual patient needs. In conclusion, the results of this study offer valuable insights into the metabolic disturbances associated with early-stage CKD. The identified biomarkers have the potential to enhance diagnostic accuracy and facilitate earlier, more personalized management of CKD. These findings underscore the importance of metabolomics as a tool for advancing our understanding of CKD and improving patient outcomes through targeted, individualized therapies.
Keywords: Chronic Kidney Disease (CKD), Metabolomics, serum, Nuclear Magnetic Resonance (NMR), Biomarkers, Personalised treatment plan
Publication:
Release Date: May 30, 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 Number of files per sample
1 IMSM_101327 Human Blood Homo sapiens | 9606 Blood 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.
2 IMSM_101328 Human Blood Homo sapiens | 9606 Blood 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.
3 IMSM_101329 Human Blood Homo sapiens | 9606 Blood 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.
4 IMSM_101330 Human Blood Homo sapiens | 9606 Blood 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.
5 IMSM_101331 Human Blood Homo sapiens | 9606 Blood 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.
6 IMSM_101332 Human Blood Homo sapiens | 9606 Blood 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.
7 IMSM_101333 Human Blood Homo sapiens | 9606 Blood 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.
8 IMSM_101334 Human Blood Homo sapiens | 9606 Blood 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.
9 IMSM_101335 Human Blood Homo sapiens | 9606 Blood 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.
10 IMSM_101336 Human Blood Homo sapiens | 9606 Blood 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)
11 IME_100582 Human Blood / IMSM_101337 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
12 IME_100583 Human Blood / IMSM_101338 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
13 IME_100584 Human Blood / IMSM_101339 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
14 IME_100585 Human Blood / IMSM_101340 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
15 IME_100586 Human Blood / IMSM_101341 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
16 IME_100587 Human Blood / IMSM_101342 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
17 IME_100588 Human Blood / IMSM_101343 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
18 IME_100589 Human Blood / IMSM_101344 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
19 IME_100590 Human Blood / IMSM_101345 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
20 IME_100591 Human Blood / IMSM_101346 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 Neeraj Sinha neerajcbmr@gmail.com Centre of Biomedical Research(CBMR), Lucknow principal_investigator
2 Bikash Baishya bikash2baishya@gmail.com Centre of Biomedical Research(CBMR), Lucknow principal_investigator
3 Dharmendra Singh Bhadauria docdharm10@gmail.com Centre of Biomedical Research(CBMR), Lucknow principal_investigator
4 Amrita Sahu sahuamrita456@gmail.com Centre of Biomedical Research(CBMR), Lucknow research_scholar
5 Upasna Gupta upasnagupta941@gmail.com Centre of Biomedical Research(CBMR), Lucknow research_scholar

Sr.No ftprun ID NMR Exp ID NMR Data Files
1 IMR_101171 IME_100572 1.zip
2 IMR_101172 IME_100573 3.zip
3 IMR_101173 IME_100574 5.zip
4 IMR_101174 IME_100575 7.zip
5 IMR_101175 IME_100576 9.zip
6 IMR_101176 IME_100577 11.zip
7 IMR_101177 IME_100578 13.zip
8 IMR_101178 IME_100579 18.zip
9 IMR_101179 IME_100580 20.zip
10 IMR_101180 IME_100581 22.zip

Download Metabolite/Compound

Sr.No Structure Details
1 Molecular Structure

2-Hydroxybutyrate

CHEBI ID: CHEBI:50613

PubChem ID: 440864

Chemical Formula: C4H8O3

Smiles: CC[C@@H](C(=O)O)O

InChI: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
2 Molecular Structure

2-Hydroxyisobutyrate

CHEBI ID: CHEBI:19641

PubChem ID: 4277439

Chemical Formula: C4H7O3-

Smiles: CC(C)(C(=O)[O-])O

InChI: InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
3 Molecular Structure

2-Hydroxyisovalerate

CHEBI ID: CHEBI:60645

PubChem ID: 99823

Chemical Formula: C5H10O3

Smiles: CC(C)C(C(=O)O)O

InChI: InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
4 Molecular Structure

3-Hydroxybutyrate

CHEBI ID: CHEBI: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
5 Molecular Structure

3-Hydroxyisobutyrate

CHEBI ID: CHEBI:11805

PubChem ID: 11966314

Chemical Formula: C4H7O3-

Smiles: CC(CO)C(=O)[O-]

InChI: InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
6 Molecular Structure

3-Hydroxyisovalerate

CHEBI ID: CHEBI:82957

PubChem ID: 6950804

Chemical Formula: C5H9O3-

Smiles: CC(C)(CC(=O)[O-])O

InChI: InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)/p-1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
7 Molecular Structure

Acetate

CHEBI ID: CHEBI: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
8 Molecular Structure

Acetoacetate

CHEBI ID: CHEBI:13705

PubChem ID: 6971017

Chemical Formula: C4H5O3-

Smiles: CC(=O)CC(=O)[O-]

InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
9 Molecular Structure

Acetone

CHEBI ID: CHEBI:15347

PubChem ID: 180

Chemical Formula: C3H6O

Smiles: CC(=O)C

InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
10 Molecular Structure

Alanine

CHEBI ID: CHEBI:16977

PubChem ID: 5950

Chemical Formula: C3H7NO2

Smiles: C[C@@H](C(=O)O)N

InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
11 Molecular Structure

Arginine

CHEBI ID: CHEBI:16467

PubChem ID: 6322

Chemical Formula: C6H14N4O2

Smiles: C(C[C@@H](C(=O)O)N)CN=C(N)N

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
12 Molecular Structure

Asparagine

CHEBI ID: CHEBI:17196

PubChem ID: 6267

Chemical Formula: C4H8N2O3

Smiles: C([C@@H](C(=O)O)N)C(=O)N

InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
13 Molecular Structure

Aspartate

CHEBI ID: CHEBI:17053

PubChem ID: 5960

Chemical Formula: C4H7NO4

Smiles: C([C@@H](C(=O)O)N)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)/t2-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
14 Molecular Structure

Betaine

CHEBI ID: CHEBI: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
15 Molecular Structure

Carnitine

CHEBI ID: CHEBI:17126

PubChem ID: 288

Chemical Formula: C7H15NO3

Smiles: C[N+](C)(C)CC(CC(=O)[O-])O

InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
16 Molecular Structure

Choline

CHEBI ID: CHEBI: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
17 Molecular Structure

Citrate

CHEBI ID: CHEBI: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
18 Molecular Structure

Creatine

CHEBI ID: CHEBI: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
19 Molecular Structure

Creatinine

CHEBI ID: CHEBI:16737

PubChem ID: 588

Chemical Formula: C4H7N3O

Smiles: CN1CC(=O)N=C1N

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
20 Molecular Structure

Dimethyl sulfone

CHEBI ID: CHEBI:9349

PubChem ID: 6213

Chemical Formula: C2H6O2S

Smiles: CS(=O)(=O)C

InChI: InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
21 Molecular Structure

Dimethylamine

CHEBI ID: CHEBI:17170

PubChem ID: 674

Chemical Formula: C2H7N

Smiles: CNC

InChI: InChI=1S/C2H7N/c1-3-2/h3H,1-2H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
22 Molecular Structure

Formate

CHEBI ID: CHEBI:15740

PubChem ID: 283

Chemical Formula: CHO2-

Smiles: 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
23 Molecular Structure

Glucose

CHEBI ID: CHEBI:4167

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
24 Molecular Structure

Glutamate

CHEBI ID: CHEBI:16015

PubChem ID: 33032

Chemical Formula: C5H9NO4

Smiles: C(CC(=O)O)[C@@H](C(=O)O)N

InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
25 Molecular Structure

Glutamine

CHEBI ID: CHEBI:18050

PubChem ID: 5961

Chemical Formula: C5H10N2O3

Smiles: C(CC(=O)N)[C@@H](C(=O)O)N

InChI: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
26 Molecular Structure

Glycerol

CHEBI ID: CHEBI:17754

PubChem ID: 753

Chemical Formula: C3H8O3

Smiles: C(C(CO)O)O

InChI: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
27 Molecular Structure

Glycine

CHEBI ID: CHEBI:15428

PubChem ID: 750

Chemical Formula: C2H5NO2

Smiles: C(C(=O)O)N

InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
28 Molecular Structure

Histidine

CHEBI ID: CHEBI:15971

PubChem ID: 6274

Chemical Formula: C6H9N3O2

Smiles: C1=C(NC=N1)C[C@@H](C(=O)O)N

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)/t5-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
29 Molecular Structure

Hypoxanthine

CHEBI ID: CHEBI:17368

PubChem ID: 135398638

Chemical Formula: C5H4N4O

Smiles: C1=NC2=C(N1)C(=O)NC=N2

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
30 Molecular Structure

Isoleucine

CHEBI ID: CHEBI:17191

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
31 Molecular Structure

Lactate

CHEBI ID: CHEBI:24996

PubChem ID: 91435

Chemical Formula: C3H5O3-

Smiles: CC(C(=O)[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
32 Molecular Structure

Leucine

CHEBI ID: CHEBI:24996

PubChem ID: 91435

Chemical Formula: C3H5O3-

Smiles: CC(C(=O)[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
33 Molecular Structure

Lysine

CHEBI ID: CHEBI:18019

PubChem ID: 5962

Chemical Formula: C6H14N2O2

Smiles: C(CCN)C[C@@H](C(=O)O)N

InChI: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
34 Molecular Structure

Malonate

CHEBI ID: CHEBI:30794

PubChem ID: 867

Chemical Formula: C3H4O4

Smiles: C(C(=O)O)C(=O)O

InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
35 Molecular Structure

N,N-Dimethylglycine

CHEBI ID: CHEBI: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
36 Molecular Structure

Phenylalanine

CHEBI ID: CHEBI:17295

PubChem ID: 6140

Chemical Formula: C9H11NO2

Smiles: C1=CC=C(C=C1)C[C@@H](C(=O)O)N

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)/t8-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
37 Molecular Structure

Proline

CHEBI ID: CHEBI:17203

PubChem ID: 145742

Chemical Formula: C5H9NO2

Smiles: C1C[C@H](NC1)C(=O)O

InChI: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
38 Molecular Structure

Pyruvate

CHEBI ID: CHEBI: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
39 Molecular Structure

Succinate

CHEBI ID: CHEBI:30031

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
40 Molecular Structure

Threonine

CHEBI ID: CHEBI:16857

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
41 Molecular Structure

Trimethylamine

CHEBI ID: CHEBI: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
42 Molecular Structure

Trimethylamine N-oxide

CHEBI ID: CHEBI: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
43 Molecular Structure

Tyrosine

CHEBI ID: CHEBI:17895

PubChem ID: 6057

Chemical Formula: C9H11NO3

Smiles: C1=CC(=CC=C1C[C@@H](C(=O)O)N)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)/t8-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
44 Molecular Structure

Valine

CHEBI ID: CHEBI:16414

PubChem ID: 6287

Chemical Formula: C5H11NO2

Smiles: CC(C)[C@@H](C(=O)O)N

InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
45 Molecular Structure

cis-Aconitate

CHEBI ID: CHEBI:32805

PubChem ID: 643757

Chemical Formula: C6H6O6

Smiles: C(/C(=C/C(=O)O)/C(=O)O)C(=O)O

InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
46 Molecular Structure

myo-Inositol

CHEBI ID: CHEBI: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