{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002223","ANALYSIS_ID":"AN003632","VERSION":"1","CREATED_ON":"July 15, 2022, 7:29 am"},

"PROJECT":{"PROJECT_TITLE":"Dynamic partitioning of branched-chain amino acids-derived nitrogen supports renal cancer progression","PROJECT_SUMMARY":"Metabolic reprogramming is critical for tumor initiation and progression. However, the exact impact of specific metabolic changes on cancer progression is poorly understood. Here, we integrate multimodal analyses of primary and metastatic clonally related clear cell renal cancer cells (ccRCC) grown in physiological media to identify key stage-specific metabolic vulnerabilities. We show that a VHL loss-dependent reprogramming of branched-chain amino acid catabolism sustains the de novo biosynthesis of aspartate and arginine enabling tumor cells with the flexibility of partitioning the nitrogen of the amino acids depending on their needs. Importantly, we identify the epigenetic reactivation of argininosuccinate synthase (ASS1), a urea cycle enzyme suppressed in primary ccRCC, as a crucial event for metastatic renal cancer cells to acquire the capability to generate arginine, invade in vitro and metastasize in vivo. Overall, our study uncovers a novel mechanism of metabolic flexibility occurring during ccRCC progression, paving the way for the development of novel stage-specific therapies.","INSTITUTE":"CECAD Research Center","LAST_NAME":"Yang","FIRST_NAME":"Ming","ADDRESS":"Joseph-Stelzmann-Straße 26, Köln, Koeln, 50931, Germany","EMAIL":"ming.yang@uni-koeln.de","PHONE":"4922147884306"},

"STUDY":{"STUDY_TITLE":"Metabolic profiling of mouse tissues and tissue interstitial fluids","STUDY_SUMMARY":"Tissue and tissue interstitial fluids was collected from mice of a hybrid C57BL/6J;129/SvJ background of about 12 weeks of age (8 in total) and used to profile the metabolic content. This is Part 6 of a study and the experimental number is MS56.","INSTITUTE":"CECAD Research Center","LAST_NAME":"Yang","FIRST_NAME":"Ming","ADDRESS":"Joseph-Stelzmann-Straße 26, Köln, Koeln, 50931, Germany","EMAIL":"ming.yang@uni-koeln.de","PHONE":"4922147884306"},

"SUBJECT":{"SUBJECT_TYPE":"Mammal","SUBJECT_SPECIES":"Mus musculus","TAXONOMY_ID":"10090"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"MS56-001",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-001"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-002",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-002"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-003",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-003"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-004",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-004"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-005",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-005"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-006",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-006"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-007",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-007"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-008",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-008"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-009",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-009"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-010",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-010"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-011",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-011"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-012",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-012"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-013",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-013"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-014",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-014"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-015",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-015"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-016",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-016"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-017",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-017"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-018",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-018"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-019",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-019"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-020",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-020"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-021",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-021"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-022",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-022"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-023",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-023"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-024",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-024"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-025",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-025"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-026",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-026"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-027",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-027"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-029",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-029"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-030",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-030"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-031",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-031"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-032",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"tissue"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-032"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-033",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-033"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-034",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-034"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-035",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-035"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-036",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-036"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-037",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-037"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-038",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-038"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-039",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-039"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-040",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-040"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-041",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-041"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-042",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-042"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-043",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-043"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-044",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-044"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-045",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-045"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-046",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-046"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-047",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-047"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-048",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-048"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-049",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-049"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-050",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-050"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-051",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-051"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-052",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-052"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-053",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-053"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-054",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-054"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-055",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-055"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-056",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-056"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-057",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-057"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-058",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-058"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-059",
"Factors":{"Species":"mouse","Organ":"liver","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-059"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-060",
"Factors":{"Species":"mouse","Organ":"lung","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-060"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-061",
"Factors":{"Species":"mouse","Organ":"kidney","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-061"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-062",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-062"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-063",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-063"}
},
{
"Subject ID":"-",
"Sample ID":"MS56-064",
"Factors":{"Species":"mouse","Organ":"heart","Matrix":"interstitial fluid"},
"Additional sample data":{"RAW_FILE_NAME":"MS56-064"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"Mice were culled by cervical dislocation and tissue samples from hearts, livers, kidneys, and lungs were collected and split into two halves. One half was snap frozen in liquid nitrogen and stored at -80°C until further processing. The second half was used for interstitial fluid extraction using a protocol adapted from Sullivan et al. 2019 (https://doi.org/10.7554/eLife.44235)","SAMPLE_TYPE":"Mouse tissues and interstitial fluids"},

"TREATMENT":{"TREATMENT_SUMMARY":"No further treatment was carried out."},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"For tissue extraction, samples were homogenized in metabolite extraction buffer using the proportion 25 μl/mg of buffer with Precellys Lysing tubes (Bertin Instruments). After that, extracts were kept in the freezer overnight and the following day centrifuged twice at max speed at 4C˚ to remove the protein precipitates. Equal volumes of supernatants were spiked in with 13C arginine (Cambridge Isotopes) for quantification of arginine content. For extraction of the tissue interstitial for interstitial fluid extraction, the organ was washed in saline solution and then a portion was centrifuged at for 10 min at 4°C at 106 x g using 20 µm nylon filters (Spectrum Labs, Waltham, MA, 148134) affixed on top of 2 ml Eppendorf tubes. 1μl of the eluate was extracted in 45μl of extraction buffer and frozen overnight. The following day, all extracted were centrifuged twice at max speed at 4C˚to remove the protein precipitates. Supernatants were finally spiked in with 13C arginine (Cambridge Isotopes) for arginine quantification."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Chromatographic separation of metabolites was achieved using a Millipore Sequant ZIC-pHILIC analytical column (5 µm, 2.1 × 150 mm) equipped with a 2.1 × 20 mm guard column (both 5 mm particle size) with a binary solvent system. Solvent A was 20 mM ammonium carbonate, 0.05% ammonium hydroxide; Solvent B was acetonitrile. The column oven and autosampler tray were held at 40 °C and 4 °C, respectively. The chromatographic gradient was run at a flow rate of 0.200 mL/min as follows: 0–2 min: 80% B; 2-17 min: linear gradient from 80% B to 20% B; 17-17.1 min: linear gradient from 20% B to 80% B; 17.1-23 min: hold at 80% B. Samples were randomized and the injection volume was 5 µl. A pooled quality control (QC) sample was generated from an equal mixture of all individual samples and analysed interspersed at regular intervals.","CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"SeQuant ZIC-pHILIC"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"UNSPECIFIED","MS_COMMENTS":"Metabolites were measured with a Thermo Scientific Q Exactive Hybrid Quadrupole-Orbitrap Mass spectrometer (HRMS) coupled to a Dionex Ultimate 3000 UHPLC. The mass spectrometer was operated in full-scan, polarity-switching mode, with the spray voltage set to +4.5 kV/-3.5 kV, the heated capillary held at 320 °C, and the auxiliary gas heater held at 280 °C. The sheath gas flow was set to 55 units, the auxiliary gas flow was set to 15 units, and the sweep gas flow was set to 0 unit. HRMS data acquisition was performed in a range of m/z = 70–900, with the resolution set at 70,000, the AGC target at 1 × 106, and the maximum injection time (Max IT) at 120 ms. Metabolite identities were confirmed using two parameters: (1) precursor ion m/z was matched within 5 ppm of theoretical mass predicted by the chemical formula; (2) the retention time of metabolites was within 5% of the retention time of a purified standard run with the same chromatographic method. Chromatogram review and peak area integration were performed using the Thermo Fisher software Tracefinder 5.0 and the peak area for each detected metabolite was normalized against the total ion count (TIC) of that sample to correct any variations introduced from sample handling through instrument analysis. The normalized areas were used as variables for further statistical data analysis."},

"MS_METABOLITE_DATA":{
"Units":"peak area",

"Data":[{"Metabolite":"2/3-phosphoglycerate","MS56-001":"46629290.87","MS56-002":"38546998.54","MS56-003":"53248825.57","MS56-004":"102672632.7","MS56-005":"37893134.41","MS56-006":"77765723.96","MS56-007":"27962794.94","MS56-008":"47147563.4","MS56-009":"25299559.46","MS56-010":"38564061.21","MS56-011":"78278318.62","MS56-012":"19276987.8","MS56-013":"24850046.95","MS56-014":"54682059.71","MS56-015":"25195707.33","MS56-016":"39826350.97","MS56-017":"46154385.54","MS56-018":"53422093.33","MS56-019":"12737640.56","MS56-020":"35443782.2","MS56-021":"61810381.08","MS56-022":"38426212.8","MS56-023":"38821437.49","MS56-024":"74205959.29","MS56-025":"35430315.09","MS56-026":"25889316.81","MS56-027":"51067633.55","MS56-029":"53539672.29","MS56-030":"21067182.72","MS56-031":"40144025","MS56-032":"49596770.1","MS56-033":"549869979","MS56-034":"1131728881","MS56-035":"211635486.1","MS56-036":"1430887154","MS56-037":"2671410479","MS56-038":"1998007115","MS56-039":"1189341403","MS56-040":"2852342250","MS56-041":"3549726523","MS56-042":"372140718","MS56-043":"2484267290","MS56-044":"298094856.8","MS56-045":"727722671.6","MS56-046":"718296614.8","MS56-047":"906203258.3","MS56-048":"871911423.6","MS56-049":"2872639787","MS56-050":"1263345115","MS56-051":"787096271.3","MS56-052":"1373105172","MS56-053":"525077174","MS56-054":"2018700437","MS56-055":"468295448.8","MS56-056":"485618675.5","MS56-057":"1027433746","MS56-058":"599726838.8","MS56-059":"862544674","MS56-060":"355157894.9","MS56-061":"1058238034","MS56-062":"570522824.8","MS56-063":"531863936.1","MS56-064":"293163871.5"},{"Metabolite":"2-oxoglutarate","MS56-001":"51504039.64","MS56-002":"50974947.6","MS56-003":"44393346.75","MS56-004":"85558442.11","MS56-005":"37583036.84","MS56-006":"61927935.8","MS56-007":"54044035.82","MS56-008":"47813871.51","MS56-009":"33077535.21","MS56-010":"673235173.8","MS56-011":"51667891.94","MS56-012":"29291563.71","MS56-013":"36461948.2","MS56-014":"53182488.97","MS56-015":"35856674.29","MS56-016":"28282222.64","MS56-017":"59511965.83","MS56-018":"35452598.7","MS56-019":"34646636.98","MS56-020":"102416458.9","MS56-021":"52475246.58","MS56-022":"65055149.92","MS56-023":"52594773.5","MS56-024":"39302151.41","MS56-025":"46655292.78","MS56-026":"36947937.47","MS56-027":"68569299.77","MS56-029":"47965296.67","MS56-030":"42488425.14","MS56-031":"44295302.4","MS56-032":"127038548.2","MS56-033":"39698049.39","MS56-034":"26184156.89","MS56-035":"43392094.37","MS56-036":"26592247.39","MS56-037":"62401813.71","MS56-038":"43239278","MS56-039":"57430545.6","MS56-040":"129933282.7","MS56-041":"69897607.3","MS56-042":"51631499.93","MS56-043":"332994387.3","MS56-044":"19139298.58","MS56-045":"29252321.27","MS56-046":"13123718.57","MS56-047":"29645132.48","MS56-048":"17450091.45","MS56-049":"66188205.47","MS56-050":"57278241.5","MS56-051":"85609828.75","MS56-052":"35488989.86","MS56-053":"315534043.2","MS56-054":"30022090.54","MS56-055":"50637005.71","MS56-056":"35649603.04","MS56-057":"36721573.49","MS56-058":"32419608.06","MS56-059":"22117949.39","MS56-060":"60884436.23","MS56-061":"30639953.13","MS56-062":"13598163.85","MS56-063":"14411741.62","MS56-064":"103232426.5"},{"Metabolite":"3-hydroxy-N6,N6,N6-trimethyllysine","MS56-001":"59508887.6","MS56-002":"10727481.27","MS56-003":"84443776.4","MS56-004":"19698615.89","MS56-005":"10858516.55","MS56-006":"24436880.12","MS56-007":"43830431.85","MS56-008":"20391656.81","MS56-009":"8044028.601","MS56-010":"70375977.53","MS56-011":"14151260.02","MS56-012":"55508059.3","MS56-013":"11223221.72","MS56-014":"20720172.04","MS56-015":"8068899.16","MS56-016":"64300260.62","MS56-017":"20039838.14","MS56-018":"9953071.757","MS56-019":"14042640.13","MS56-020":"10692166.9","MS56-021":"22338628.46","MS56-022":"10717155.64","MS56-023":"21335765.99","MS56-024":"15757482.02","MS56-025":"69214519.78","MS56-026":"61310729.01","MS56-027":"11179451.96","MS56-029":"9627515.756","MS56-030":"7313366.985","MS56-031":"14460124.3","MS56-032":"22170252.36","MS56-033":"10554544.8","MS56-034":"48438970.63","MS56-035":"14063654.94","MS56-036":"41229228.94","MS56-037":"11348569.73","MS56-038":"38110931.46","MS56-039":"23255415.85","MS56-040":"6780179.654","MS56-041":"13683349.46","MS56-042":"13983167.94","MS56-043":"8158997.496","MS56-044":"14114275.38","MS56-045":"14265672.2","MS56-046":"10892896.42","MS56-047":"14140431.02","MS56-048":"18338270.08","MS56-049":"10510641.63","MS56-050":"34968608.55","MS56-051":"21996873.82","MS56-052":"9481268.343","MS56-053":"12092411.94","MS56-054":"36542380.29","MS56-055":"13553570.51","MS56-056":"12761309.12","MS56-057":"45792626.22","MS56-058":"10286779.88","MS56-059":"10495399.37","MS56-060":"7975497.881","MS56-061":"55120992.97","MS56-062":"11665015.74","MS56-063":"13423498.51","MS56-064":"14517048.39"},{"Metabolite":"4-guanidinobutanoate","MS56-001":"761991606.2","MS56-002":"4799867167","MS56-003":"759109989.3","MS56-004":"60360020.87","MS56-005":"89816664.4","MS56-006":"60479089.13","MS56-007"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Formula":"C9H8O4","KEGG_ID":"C01179","Chemspider_ID":"954","Pubchem _ID":"979","CAS":"156-39-8"},{"Metabolite":"4-hydroxyproline","HMDB_ID":"HMDB0000725","Molecular Formula":"C5H9NO3","KEGG_ID":"C01015","Chemspider_ID":"5605","Pubchem _ID":"5810","CAS":"618-27-9"},{"Metabolite":"5-aminovalerate","HMDB_ID":"HMDB0003355","Molecular Formula":"C5H11NO2","KEGG_ID":"C00431","Chemspider_ID":"134","Pubchem _ID":"138","CAS":"660-88-8"},{"Metabolite":"acetyl-CoA","HMDB_ID":"HMDB0001206","Molecular Formula":"C23H38N7O17P3S","KEGG_ID":"C00024","Chemspider_ID":"392413","Pubchem _ID":"444493","CAS":"72-89-9"},{"Metabolite":"aconitate","HMDB_ID":"HMDB0000072","Molecular Formula":"C6H6O6","KEGG_ID":"C00417","Chemspider_ID":"558863","Pubchem _ID":"643757","CAS":"585-84-2"},{"Metabolite":"adenine","HMDB_ID":"HMDB0000034","Molecular Formula":"C5H5N5","KEGG_ID":"C00147","Chemspider_ID":"185","Pubchem _ID":"190","CAS":"73-24-5"},{"Metabolite":"adenosine","HMDB_ID":"HMDB0000050","Molecular 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Formula":"C6H11NO4","KEGG_ID":"C00956","Chemspider_ID":"83182 ","Pubchem _ID":"92136 ","CAS":"542-32-5"},{"Metabolite":"AMP","HMDB_ID":"HMDB0000045","Molecular Formula":"C10H14N5O7P","KEGG_ID":"C00020","Chemspider_ID":"5858 ","Pubchem _ID":"6083 ","CAS":"61-19-8"},{"Metabolite":"anserine","HMDB_ID":"HMDB0000194","Molecular Formula":"C10H16N4O3","KEGG_ID":"C01262","Chemspider_ID":"100482","Pubchem _ID":"112072 ","CAS":"584-85-0"},{"Metabolite":"arginine","HMDB_ID":"HMDB0000517","Molecular Formula":"C6H14N4O2","KEGG_ID":"C00062","Chemspider_ID":"6082 ","Pubchem _ID":"6322","CAS":"1119-34-2"},{"Metabolite":"argininosuccinate","HMDB_ID":"HMDB0000052","Molecular Formula":"C10H18N4O6","KEGG_ID":"C03406","Chemspider_ID":"16059","Pubchem _ID":"16950","CAS":"2387-71-5"},{"Metabolite":"asparagine","HMDB_ID":"HMDB0000168","Molecular Formula":"C4H8N2O3","KEGG_ID":"C00152","Chemspider_ID":"6031","Pubchem _ID":"6267","CAS":"70-47-3"},{"Metabolite":"aspartate","HMDB_ID":"HMDB0000191","Molecular 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_ID":"305","CAS":"123-41-1"},{"Metabolite":"citicoline","HMDB_ID":"HMDB0001413","Molecular Formula":"C14H26N4O11P2","KEGG_ID":"C00307","Chemspider_ID":"13208 ","Pubchem _ID":"13805 ","CAS":"987-78-0"},{"Metabolite":"citrate","HMDB_ID":"HMDB0000094","Molecular Formula":"C6H8O7","KEGG_ID":"C00158","Chemspider_ID":"305","Pubchem _ID":"311","CAS":"77-92-9"},{"Metabolite":"citrulline","HMDB_ID":"HMDB0000904","Molecular Formula":"C6H13N3O3","KEGG_ID":"C00327","Chemspider_ID":"9367","Pubchem _ID":"9750","CAS":"372-75-8"},{"Metabolite":"CMP","HMDB_ID":"HMDB0000095","Molecular Formula":"C9H14N3O8P","KEGG_ID":"C00055","Chemspider_ID":"5901","Pubchem _ID":"6131","CAS":"63-37-6"},{"Metabolite":"CMP-N-acetylneuraminate","HMDB_ID":"HMDB0001176","Molecular Formula":"C20H31N4O16P","KEGG_ID":"C00128","Chemspider_ID":"395082 ","Pubchem _ID":"448209 ","CAS":"3063-71-6"},{"Metabolite":"coenzyme A","HMDB_ID":"HMDB0001423","Molecular 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3-phosphate","HMDB_ID":"HMDB0001473","Molecular Formula":"C3H7O6P","KEGG_ID":"C00111","Chemspider_ID":"648","Pubchem _ID":"668","CAS":"57-04-5"},{"Metabolite":"dTMP","HMDB_ID":"HMDB0001227","Molecular Formula":"C10H15N2O8P","KEGG_ID":"C00364","Chemspider_ID":"9319 ","Pubchem _ID":"9700 ","CAS":"365-07-1"},{"Metabolite":"epsilon-(gamma-glutamyl)lysine","HMDB_ID":"HMDB0003869","Molecular Formula":"C11H21N3O5","KEGG_ID":"NA","Chemspider_ID":"5378717","Pubchem _ID":"7015684 ","CAS":"17105-15-6"},{"Metabolite":"FAD","HMDB_ID":"HMDB0001248","Molecular Formula":"C27H33N9O15P2","KEGG_ID":"C00016","Chemspider_ID":"559059 ","Pubchem _ID":"643975 ","CAS":"146-14-5"},{"Metabolite":"fructose 6-phosphate","HMDB_ID":"HMDB0000124","Molecular Formula":"C6H13O9P","KEGG_ID":"C00085","Chemspider_ID":"62713 ","Pubchem _ID":"69507 ","CAS":"643-13-0"},{"Metabolite":"fumarate","HMDB_ID":"HMDB0000134","Molecular Formula":"C4H4O4","KEGG_ID":"C00122","Chemspider_ID":"10197150 ","Pubchem 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reduced","HMDB_ID":"HMDB0000125","Molecular Formula":"C10H17N3O6S","KEGG_ID":"C00051","Chemspider_ID":"111188 ","Pubchem _ID":"124886 ","CAS":"70-18-8"},{"Metabolite":"glycerol 3-phosphate","HMDB_ID":"HMDB0000126","Molecular Formula":"C3H9O6P","KEGG_ID":"C00093","Chemspider_ID":"388308 ","Pubchem _ID":"439162 ","CAS":"57-03-4"},{"Metabolite":"glycerophosphoethanolamine","HMDB_ID":"HMDB0000114","Molecular Formula":"C5H14NO6P","KEGG_ID":"C01233","Chemspider_ID":"110410","Pubchem _ID":"123874","CAS":"1190-00-7"},{"Metabolite":"glycerophosphoglycerol","HMDB_ID":"HMDB0240316","Molecular Formula":"C6H15O8P","KEGG_ID":"NA","Chemspider_ID":"28184731 ","Pubchem _ID":"54575349","CAS":"185615-51-4"},{"Metabolite":"glycerophosphoinositol","HMDB_ID":"HMDB0011649","Molecular Formula":"C9H19O11P","KEGG_ID":"C01225 ","Chemspider_ID":"28184592","Pubchem _ID":"NA","CAS":"129830-95-1"},{"Metabolite":"glycerylphosphorylcholine","HMDB_ID":"HMDB0000086","Molecular 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_ID":"1445551 ","CAS":"1022-31-7"},{"Metabolite":"nicotinamide","HMDB_ID":"HMDB0001406","Molecular Formula":"C6H6N2O","KEGG_ID":"C00153","Chemspider_ID":"911","Pubchem _ID":"936","CAS":"98-92-0"},{"Metabolite":"nicotinamide mononucleotide","HMDB_ID":"HMDB0000229","Molecular Formula":"C11H15N2O8P","KEGG_ID":"C00455","Chemspider_ID":"13554","Pubchem _ID":"14181","CAS":"1094-61-7"},{"Metabolite":"nicotinamide riboside","HMDB_ID":"HMDB0000855","Molecular Formula":"C11H15N2O5","KEGG_ID":"C03150","Chemspider_ID":"388956","Pubchem _ID":"439924","CAS":"1341-23-7"},{"Metabolite":"ophthalmate","HMDB_ID":"HMDB0005765","Molecular Formula":"C11H19N3O6","KEGG_ID":"C21016","Chemspider_ID":"5381695 ","Pubchem _ID":"7018721 ","CAS":"495-27-2"},{"Metabolite":"ornithine","HMDB_ID":"HMDB0000214","Molecular Formula":"C5H12N2O2","KEGG_ID":"C00077","Chemspider_ID":"6026","Pubchem _ID":"6262","CAS":"3184-13-2"},{"Metabolite":"orotate","HMDB_ID":"HMDB0000226","Molecular 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_ID":"NA","CAS":"937-34-8"},{"Metabolite":"phenylalanine","HMDB_ID":"HMDB0000159","Molecular Formula":"C9H11NO2","KEGG_ID":"C02057","Chemspider_ID":"5910","Pubchem _ID":"6140","CAS":"63-91-2"},{"Metabolite":"phosphoenolpyruvate","HMDB_ID":"HMDB0000263","Molecular Formula":"C3H5O6P","KEGG_ID":"C00074","Chemspider_ID":"980","Pubchem _ID":"1005","CAS":"138-08-9"},{"Metabolite":"phosphoethanolamine","HMDB_ID":"HMDB0000224","Molecular Formula":"C2H8NO4P","KEGG_ID":"C00346","Chemspider_ID":"990","Pubchem _ID":"1015","CAS":"1071-23-4"},{"Metabolite":"phosphorylcholine","HMDB_ID":"HMDB0001565","Molecular Formula":"C5H14NO4P","KEGG_ID":"C00588","Chemspider_ID":"989","Pubchem _ID":"1014","CAS":"3616-04-4"},{"Metabolite":"pipecolate","HMDB_ID":"HMDB0000070","Molecular Formula":"C6H11NO2","KEGG_ID":"C00408","Chemspider_ID":"826","Pubchem _ID":"849","CAS":"535-75-1"},{"Metabolite":"proline","HMDB_ID":"HMDB0000162","Molecular Formula":"C5H9NO2","KEGG_ID":"C16435","Chemspider_ID":"128566 ","Pubchem 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_ID":"1738118","CAS":"110-15-6"},{"Metabolite":"succinyladenosine","HMDB_ID":"HMDB0000912","Molecular Formula":"C14H17N5O8","KEGG_ID":"NA","Chemspider_ID":"17216022","Pubchem _ID":"20849086 ","CAS":"4542-23-8"},{"Metabolite":"succinylcarnitine+methylmalonylcarnitine","HMDB_ID":"HMDB0061717","Molecular Formula":"C11H19NO6","KEGG_ID":"NA","Chemspider_ID":"28639166","Pubchem _ID":"131802075 ","CAS":"256928-74-2"},{"Metabolite":"taurine","HMDB_ID":"HMDB0000251","Molecular Formula":"C2H7NO3S","KEGG_ID":"C00245","Chemspider_ID":"1091","Pubchem _ID":"1123","CAS":"107-35-7"},{"Metabolite":"thiamine","HMDB_ID":"HMDB0000235","Molecular Formula":"C12H17N4OS","KEGG_ID":"C00378","Chemspider_ID":"1098 ","Pubchem _ID":"1130","CAS":"67-03-8"},{"Metabolite":"threonine","HMDB_ID":"HMDB0000167","Molecular Formula":"C4H9NO3","KEGG_ID":"C00188","Chemspider_ID":"6051","Pubchem _ID":"6288","CAS":"72-19-5"},{"Metabolite":"tryptophan","HMDB_ID":"HMDB0000929","Molecular 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}

}