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NMR Study

Project uploaded by: Khushboo
Project ID: IMP_100012
Title: Assessing the metabolic variations of invasive and non-invasive unilateral retinoblastoma patients
Project Description: The project aims to identify the metabolic variations among high-risk and low-risk Rb patients using NMR-based serum metabolomics.
Research Area: Biological Sciences
Funding Source: SERB
Project Contributors: Khushboo Gulati, Krishna Mohan Poluri, Swathi Kaliki

Study uploaded by: Khushboo
Study ID: IMS_100010
Title: Assessing the metabolic variations of invasive and non-invasive unilateral retinoblastoma patients
Summary: Project identified metabolic discrepancies among high-risk and low-risk Rb patients
Keywords: Khushboo Gulati, Krishna Mohan Poluri, Swathi Kaliki
Publication: Assessing the Metabolic Variations of Invasive and Noninvasive Unilateral Retinoblastoma Patients. PMID: 39346827 DOI: 10.1021/acsomega.4c06014
Release Date: Oct. 14, 2024
Study Type: Nuclear Magnetic Resonance (NMR)
Data Type: Targeted
IEC/IBSC Approval Number :

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
1 IMSM_100834 C6 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 9 NA =K19

NA
2 IMSM_100833 C5 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 5 NA =K18

NA
3 IMSM_100832 C4 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 6 months NA =K17

NA
4 IMSM_100831 C3 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 5 NA =K16

NA
5 IMSM_100830 C2 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 8 NA =K15

NA
6 IMSM_100829 C1 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 1 NA =K14

NA
7 IMSM_100828 Rb13 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 4 NA =K13

NA
8 IMSM_100827 Rb12 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 5 months NA =K12

NA
9 IMSM_100826 Rb11 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 5 NA =K11

NA
10 IMSM_100825 Rb10 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 3 months NA =K10

NA
11 IMSM_100824 Rb9 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 4 NA =K9

NA
12 IMSM_100823 Rb8 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 6 NA =K8

NA
13 IMSM_100822 Rb7 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 11 months NA =K7

NA
14 IMSM_100821 Rb6 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 2 NA =K6

NA
15 IMSM_100820 Rb5 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 2 NA =K5

NA
16 IMSM_100819 Rb4 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 3 NA =K4

NA
17 IMSM_100818 Rb3 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 3 NA =K3

NA
18 IMSM_100817 Rb2 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA M 3 NA 4 ⁰C

NA
19 IMSM_100816 Rb1 Homo Sapiens Serum All the blood samples (2 mL each) were processed in serum separator containers to obtain serum. Each blood sample was subjected to centrifugation for 15 mins, at 2000 g, while maintaining a temperature of 4 °C. Supernatant was separated from cellular debris (collected at the bottom of the tube) and was transferred into a microcentrifuge tube (1.5 mL) followed by storage at -80 °C. Experiments were performed using 300 µL serum aliquots that were lyophilized and stored at -80 °C. samples were prepared by dissolving the lyophilized serum samples in 600 µL sodium phosphate buffer (Buffer strength: 20 mM, prepared in 100 % D2O, deuterium oxide) possessing 0.9% NaCl. Resultant NMR samples were subjected to centrifugation at 6708 g for 5 mins at room temperature before transferring 500 µL of it into 5 mm NMR tube. 1mM TSP (3-Trimethylsilylpropanoic acid, 60 µL), a chemical shift indicator was added in a coaxial tube to make a final concentration of 100 µM Serum NA NA NA F 3 NA 4 ⁰C

NA

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_100469 Rb1 / IMSM_100816 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
2 IME_100470 Rb2 / IMSM_100817 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
3 IME_100471 Rb3 / IMSM_100818 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
4 IME_100472 Rb4 / IMSM_100819 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
5 IME_100473 Rb5 / IMSM_100820 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
6 IME_100474 Rb6 / IMSM_100821 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
7 IME_100475 Rb7 / IMSM_100822 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
8 IME_100476 Rb8 / IMSM_100823 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
9 IME_100477 Rb9 / IMSM_100824 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
10 IME_100478 Rb10 / IMSM_100825 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
11 IME_100479 Rb11 / IMSM_100826 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
12 IME_100480 Rb12 / IMSM_100827 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
13 IME_100481 Rb13 / IMSM_100828 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
14 IME_100482 C1 / IMSM_100829 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
15 IME_100483 C2 / IMSM_100830 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
16 IME_100484 C3 / IMSM_100831 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
17 IME_100485 C4 / IMSM_100832 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
18 IME_100486 C5 / IMSM_100833 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin
19 IME_100487 C6 / IMSM_100834 TSP Bruker Avance III 500MHz Solution NMR 1D 1H 500 TXI 298K D2O 5mm TopSpin

Sr.No First name Last name Email Organization Designation
1 Swathi Kaliki swathikaliki@lvpei.org LVPEI principal_investigator
2 Krishna Mohan Poluri krishna.poluri@bt.iitr.ac.in IIT Roorkee co_principal_investigator
3 Khushboo Gulati gulati.khushboo9@gmail.com LVPEI others

Sr.No ftprun ID NMR Exp ID NMR Data Files
1 IMR_101068 IME_100469 IRB1_R1_Expt19.zip
2 IMR_101069 IME_100470 IRB2_R19_E58.zip
3 IMR_101070 IME_100471 IRB3_R2_E21.zip
4 IMR_101071 IME_100472 IRB4_R5_E30.zip
5 IMR_101072 IME_100473 IRB5_R10_E40.zip
6 IMR_101073 IME_100474 IRB6_R11_E42.zip
7 IMR_101074 IME_100475 IRB7_R13_E46.zip
8 IMR_101075 IME_100476 IRB8_R14_E48.zip
9 IMR_101076 IME_100477 IRB9_R15_E50.zip
10 IMR_101077 IME_100478 NRB10_R7_E34.zip
11 IMR_101078 IME_100479 NRB11_R18_E56.zip
12 IMR_101079 IME_100480 NRB12_R21_E62.zip
13 IMR_101080 IME_100481 NRB13_R24_E68.zip
14 IMR_101081 IME_100482 C1_Expt14.zip
15 IMR_101082 IME_100483 C2_Expt17.zip
16 IMR_101083 IME_100484 C3_Expt23.zip
17 IMR_101084 IME_100485 C4_Expt24.zip
18 IMR_101085 IME_100486 C5_Expt25.zip
19 IMR_101086 IME_100487 C6_Expt27.zip

Metabolite/Compound File: Metabolites File.xlsx
Sr.No Structure Details
1 Molecular Structure

2-Hydroxybutyrate

CHEBI ID: CHEBI:50613

PubChem ID: 11266

Chemical Formula: C4H8O3

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

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

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
2 Molecular Structure

2-Phosphoglycerate

CHEBI ID: CHEBI:24344

PubChem ID: 24916760

Chemical Formula: C3H7O7P

Smiles: C(C(CO)OP(=O)(O)O)(O)=O

InChI: InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
3 Molecular Structure

3-Hydroxybutyrate

CHEBI ID: CHEBI:37054

PubChem ID: 3541112

Chemical Formula: C4H7O3

Smiles: CC(O)CC([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
4 Molecular Structure

4-Aminobutyrate

CHEBI ID: CHEBI:30566

PubChem ID: 6992099

Chemical Formula: C4H9NO2

Smiles: NCCCC([O-])=O

InChI: InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
5 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
6 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
7 Molecular Structure

Acetoin

CHEBI ID: CHEBI:15688

PubChem ID: 179

Chemical Formula: C4H8O2

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

InChI: InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
8 Molecular Structure

Acetone

CHEBI ID: CHEBI: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
9 Molecular Structure

Alanine

CHEBI ID: CHEBI: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
10 Molecular Structure

Arginine

CHEBI ID: CHEBI:29016

PubChem ID: 6322

Chemical Formula: C6H14N4O2

Smiles: NC(CCCNC(N)=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)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
11 Molecular Structure

Ascorbate

CHEBI ID: CHEBI:22651

PubChem ID: 54679076

Chemical Formula: C6H7O6-

Smiles: C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O

InChI: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
12 Molecular Structure

Asparagine

CHEBI ID: CHEBI:22653

PubChem ID: 6267

Chemical Formula: C4H8N2O3

Smiles: NC(CC(N)=O)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
13 Molecular Structure

Aspartate

CHEBI ID: CHEBI:29993

PubChem ID: 5460541

Chemical Formula: C4H5NO4-2

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)/p-2/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

Biotin

CHEBI ID: CHEBI:15956

PubChem ID: 171548

Chemical Formula: C10H16N2O3S

Smiles: [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2

InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
16 Molecular Structure

Caprate

CHEBI ID: CHEBI:27689

PubChem ID: NA

Chemical Formula: C10H19O2

Smiles: CCCCCCCCCC([O-])=O

InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
17 Molecular Structure

Carnitine

CHEBI ID: CHEBI:17126

PubChem ID: 288

Chemical Formula: C7H15NO3

Smiles: C[N+](C)(C)CC(O)CC([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
18 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
19 Molecular Structure

Citrate

CHEBI ID: CHEBI:16947

PubChem ID: 31348

Chemical Formula: C6H5O7

Smiles: OC(CC([O-])=O)(CC([O-])=O)C([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
20 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
21 Molecular Structure

Creatinine

CHEBI ID: CHEBI: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
22 Molecular Structure

Cysteine

CHEBI ID: CHEBI:15356

PubChem ID: 5862

Chemical Formula: C3H7NO2S

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

InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
23 Molecular Structure

Dimethyl sulfone

CHEBI ID: CHEBI:78360

PubChem ID: 6213

Chemical Formula: C12H10O2S

Smiles: O=S(=O)(c1ccccc1)c1ccccc1

InChI: InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
24 Molecular Structure

Ethanol

CHEBI ID: CHEBI:16236

PubChem ID: 702

Chemical Formula: C2H6O

Smiles: CCO

InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
25 Molecular Structure

Formate

CHEBI ID: CHEBI: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
26 Molecular Structure

Fructose

CHEBI ID: CHEBI:28757

PubChem ID: 2723872

Chemical Formula: C6H12O6

Smiles: C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O

InChI: InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
27 Molecular Structure

Galactose

CHEBI ID: CHEBI:12936

PubChem ID: 6036

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
28 Molecular Structure

Glucitol

CHEBI ID: CHEBI:30911

PubChem ID: 5780

Chemical Formula: C6H14O6

Smiles: C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O

InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
29 Molecular Structure

Glucose

CHEBI ID: CHEBI:17634

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
30 Molecular Structure

Glucuronate

CHEBI ID: CHEBI:24297

PubChem ID: NA

Chemical Formula: C6H9O7

Smiles: OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
31 Molecular Structure

Glutamate

CHEBI ID: CHEBI:14321

PubChem ID: 4525487

Chemical Formula: C5H8NO4

Smiles: [NH3+]C(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-1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
32 Molecular Structure

Glutamine

CHEBI ID: CHEBI:28300

PubChem ID: 5961

Chemical Formula: C5H10N2O3

Smiles: NC(CCC(N)=O)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)/t3-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
33 Molecular Structure

Glutathione

CHEBI ID: CHEBI:16856

PubChem ID: 124886

Chemical Formula: C10H17N3O6S

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

InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
34 Molecular Structure

Glycerol

CHEBI ID: CHEBI:17754

PubChem ID: 753

Chemical Formula: C3H8O3

Smiles: OCC(O)CO

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

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
35 Molecular Structure

Glycine

CHEBI ID: CHEBI: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
36 Molecular Structure

Histamine

CHEBI ID: CHEBI:18295

PubChem ID: 774

Chemical Formula: C5H9N3

Smiles: NCCc1c[nH]cn1

InChI: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
37 Molecular Structure

Histidine

CHEBI ID: CHEBI:27570

PubChem ID: 6274

Chemical Formula: C6H9N3O2

Smiles: NC(Cc1c[nH]cn1)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
38 Molecular Structure

Homoserine

CHEBI ID: CHEBI:30653

PubChem ID: NA

Chemical Formula: C4H9NO3

Smiles: NC(CCO)C(O)=O

InChI: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
39 Molecular Structure

Hypoxanthine

CHEBI ID: CHEBI:17368

PubChem ID: 135398638

Chemical Formula: C5H4N4O

Smiles: O=c1[nH]cnc2nc[nH]c12

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
40 Molecular Structure

Isocitrate

CHEBI ID: CHEBI:30887

PubChem ID: 1198

Chemical Formula: C6H8O7

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

InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
41 No Image Available

Isoleucine

CHEBI ID: CHEBI:24898

PubChem ID: NA

Chemical Formula: C6H13NO2

Smiles: NA

InChI: NA

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
42 Molecular Structure

Isopropanol

CHEBI ID: CHEBI:17824

PubChem ID: 3776

Chemical Formula: C3H8O

Smiles: CC(C)O

InChI: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
43 Molecular Structure

Lactate

CHEBI ID: CHEBI: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
44 Molecular Structure

Leucine

CHEBI ID: CHEBI: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
45 Molecular Structure

Lysine

CHEBI ID: CHEBI: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
46 Molecular Structure

Malate

CHEBI ID: CHEBI:25115

PubChem ID: 160434

Chemical Formula: C4H4O5-2

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

InChI: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
47 Molecular Structure

Malonate

CHEBI ID: CHEBI:15792

PubChem ID: 9084

Chemical Formula: C3H2O4

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

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

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
48 Molecular Structure

Mannitol

CHEBI ID: CHEBI:29864

PubChem ID: 6251

Chemical Formula: C6H14O6

Smiles: C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O

InChI: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
49 Molecular Structure

Melatonin

CHEBI ID: CHEBI:16796

PubChem ID: 896

Chemical Formula: C13H16N2O2

Smiles: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

InChI: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
50 Molecular Structure

Methanol

CHEBI ID: CHEBI:17790

PubChem ID: 887

Chemical Formula: CH4O

Smiles: CO

InChI: InChI=1S/CH4O/c1-2/h2H,1H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
51 Molecular Structure

Methionine

CHEBI ID: CHEBI: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
52 Molecular Structure

N-Acetylaspartate

CHEBI ID: CHEBI:21547

PubChem ID: 65065

Chemical Formula: C6H7NO5

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

InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
53 Molecular Structure

O-Phosphocholine

CHEBI ID: CHEBI:18132

PubChem ID: NA

Chemical Formula: C5H15NO4P

Smiles: C[N+](C)(C)CCOP(O)(O)=O

InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
54 Molecular Structure

O-Phosphoethanolamine

CHEBI ID: CHEBI:17553

PubChem ID: NA

Chemical Formula: C2H8NO4P

Smiles: NCCOP(O)(O)=O

InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
55 Molecular Structure

Ornithine

CHEBI ID: CHEBI:18257

PubChem ID: NA

Chemical Formula: C5H12N2O2

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

InChI: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
56 Molecular Structure

Phenylalanine

CHEBI ID: CHEBI: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
57 Molecular Structure

Proline

CHEBI ID: CHEBI:26271

PubChem ID: 145742

Chemical Formula: C5H9NO2

Smiles: OC(=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
58 Molecular Structure

Propylene glycol

CHEBI ID: CHEBI:16997

PubChem ID: 1030

Chemical Formula: C3H8O2

Smiles: CC(O)CO

InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
59 Molecular Structure

Putrescine

CHEBI ID: CHEBI:17148

PubChem ID: 1045

Chemical Formula: C4H12N2

Smiles: NCCCCN

InChI: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
60 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
61 Molecular Structure

Ribose

CHEBI ID: CHEBI:33942

PubChem ID: 10975657

Chemical Formula: C5H10O5

Smiles: C1[C@H]([C@H]([C@H](C(O1)O)O)O)O

InChI: InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
62 Molecular Structure

Serine

CHEBI ID: CHEBI:17822

PubChem ID: 5951

Chemical Formula: C3H7NO3

Smiles: NC(CO)C(O)=O

InChI: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
63 Molecular Structure

Succinate

CHEBI ID: CHEBI: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
64 Molecular Structure

Taurine

CHEBI ID: CHEBI:15891

PubChem ID: 1123

Chemical Formula: C2H7NO3S

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

InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
65 Molecular Structure

Threonine

CHEBI ID: CHEBI: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
66 Molecular Structure

Tryptophan

CHEBI ID: CHEBI:27897

PubChem ID: 6305

Chemical Formula: C11H12N2O2

Smiles: NC(Cc1c[nH]c2ccccc12)C(O)=O

InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
67 Molecular Structure

Tyrosine

CHEBI ID: CHEBI: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
68 Molecular Structure

Valine

CHEBI ID: CHEBI:27266

PubChem ID: 6287

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
69 Molecular Structure

dTTP

CHEBI ID: CHEBI:18077

PubChem ID: 64968

Chemical Formula: C10H17N2O14P3

Smiles: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

InChI: InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA
70 Molecular Structure

myo-Inositol

CHEBI ID: CHEBI:17268

PubChem ID: 892

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
71 Molecular Structure

sn-Glycero-3-phosphocholine

CHEBI ID: CHEBI:16870

PubChem ID: 657272

Chemical Formula: C8H20NO6P

Smiles: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO

InChI: InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1

Mass to charge: NA

Retention Time: NA

Chemical Shift: NA