#METABOLOMICS WORKBENCH Kaori_20250611_181205 DATATRACK_ID:6028 STUDY_ID:ST003979 ANALYSIS_ID:AN006554 PROJECT_ID:PR002491 VERSION 1 CREATED_ON June 13, 2025, 1:18 am #PROJECT PR:PROJECT_TITLE Glucose-activated JMJD1A drives visceral adipogenesis via PR:PROJECT_TITLE α-ketoglutarate-dependent chromatin remodeling PR:PROJECT_SUMMARY Understanding how extracellular glucose regulates adipose tissue remodeling is PR:PROJECT_SUMMARY key to decoding metabolic health. Here, we show that the histone demethylase PR:PROJECT_SUMMARY JMJD1A senses glucose availability via α-ketoglutarate (α-KG), a TCA cycle PR:PROJECT_SUMMARY metabolite derived from glycolysis. Upon glucose stimulation, α-KG accumulates PR:PROJECT_SUMMARY in the nucleus and activates JMJD1A to remove repressive H3K9me2 marks at PR:PROJECT_SUMMARY glycolytic and adipogenic gene loci, including Pparg. This initiates a PR:PROJECT_SUMMARY transcriptional feedforward loop that amplifies glycolysis and de novo PR:PROJECT_SUMMARY adipogenesis. Mechanistically, JMJD1A is pre-recruited to chromatin by NFIC, and PR:PROJECT_SUMMARY glucose-induced demethylation enables subsequent ChREBP binding. In vivo, mice PR:PROJECT_SUMMARY lacking JMJD1A in adipocyte precursors exhibit impaired adipose tissue PR:PROJECT_SUMMARY hyperplasia and compensatory hypertrophic expansion selectively in visceral fat, PR:PROJECT_SUMMARY resulting in metabolically unfavorable remodeling. These findings uncover a PR:PROJECT_SUMMARY glucose-sensing α-KG-JMJD1A pathway that regulates histone demethylation and de PR:PROJECT_SUMMARY novo adipogenesis, enabling adaptive expansion of visceral adipose tissue under PR:PROJECT_SUMMARY nutrient excess conditions. PR:INSTITUTE Tohoku University PR:LAST_NAME Sakai PR:FIRST_NAME Juro PR:ADDRESS 2-1 Seiryo-machi, Aoba-ku, Sendai, Miyagi, 980-8575, Japan PR:EMAIL juro.sakai.b6@tohoku.ac.jp PR:PHONE +81-22-717-8117 #STUDY ST:STUDY_TITLE Glucose-activated JMJD1A drives visceral adipogenesis via ST:STUDY_TITLE α-ketoglutarate-dependent chromatin remodeling (Study part 6 of 4) ST:STUDY_SUMMARY Understanding how extracellular glucose regulates adipose tissue remodeling is ST:STUDY_SUMMARY key to decoding metabolic health. Here, we show that the histone demethylase ST:STUDY_SUMMARY JMJD1A senses glucose availability via α-ketoglutarate (α-KG), a TCA cycle ST:STUDY_SUMMARY metabolite derived from glycolysis. Upon glucose stimulation, α-KG accumulates ST:STUDY_SUMMARY in the nucleus and activates JMJD1A to remove repressive H3K9me2 marks at ST:STUDY_SUMMARY glycolytic and adipogenic gene loci, including Pparg. This initiates a ST:STUDY_SUMMARY transcriptional feedforward loop that amplifies glycolysis and de novo ST:STUDY_SUMMARY adipogenesis. Mechanistically, JMJD1A is pre-recruited to chromatin by NFIC, and ST:STUDY_SUMMARY glucose-induced demethylation enables subsequent ChREBP binding. In vivo, mice ST:STUDY_SUMMARY lacking JMJD1A in adipocyte precursors exhibit impaired adipose tissue ST:STUDY_SUMMARY hyperplasia and compensatory hypertrophic expansion selectively in visceral fat, ST:STUDY_SUMMARY resulting in metabolically unfavorable remodeling. These findings uncover a ST:STUDY_SUMMARY glucose-sensing α-KG-JMJD1A pathway that regulates histone demethylation and de ST:STUDY_SUMMARY novo adipogenesis, enabling adaptive expansion of visceral adipose tissue under ST:STUDY_SUMMARY nutrient excess conditions. ST:INSTITUTE Tohoku University ST:LAST_NAME Sakai ST:FIRST_NAME Juro ST:ADDRESS 2-1 Seiryo-machi, Aoba-ku, Sendai, Miyagi, 980-8575, Japan ST:EMAIL juro.sakai.b6@tohoku.ac.jp ST:PHONE +81-22-717-8117 ST:STUDY_COMMENTS Figure 2K #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS 1A si-Ctr_D0_A Sample source:3T3-L1 | Treatment:si-Ctr RAW_FILE_NAME(Anion)=1A_d1.mzML; RAW_FILE_NAME(Cation)=1A_d2.mzML SUBJECT_SAMPLE_FACTORS 1B si-Ctr_D0_B Sample source:3T3-L1 | Treatment:si-Ctr RAW_FILE_NAME(Anion)=1B_d1.mzML; RAW_FILE_NAME(Cation)=1B_d2.mzML SUBJECT_SAMPLE_FACTORS 1C si-Ctr_D0_C Sample source:3T3-L1 | Treatment:si-Ctr RAW_FILE_NAME(Anion)=1C_d1.mzML; RAW_FILE_NAME(Cation)=1C_d2.mzML SUBJECT_SAMPLE_FACTORS 2A si-Idh3b_D0_A Sample source:3T3-L1 | Treatment:si-Idh3b RAW_FILE_NAME(Anion)=2A_d1.mzML; RAW_FILE_NAME(Cation)=2A_d2.mzML SUBJECT_SAMPLE_FACTORS 2B si-Idh3b_D0_B Sample source:3T3-L1 | Treatment:si-Idh3b RAW_FILE_NAME(Anion)=2B_d1.mzML; RAW_FILE_NAME(Cation)=2B_d2.mzML SUBJECT_SAMPLE_FACTORS 2C si-Idh3b_D0_C Sample source:3T3-L1 | Treatment:si-Idh3b RAW_FILE_NAME(Anion)=2C_d1.mzML; RAW_FILE_NAME(Cation)=2C_d2.mzML SUBJECT_SAMPLE_FACTORS 3A si-Idh3b_dm-a-KG_D0_A Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG RAW_FILE_NAME(Anion)=3A_d1.mzML; RAW_FILE_NAME(Cation)=3A_d2.mzML SUBJECT_SAMPLE_FACTORS 3B si-Idh3b_dm-a-KG_D0_B Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG RAW_FILE_NAME(Anion)=3B_d1.mzML; RAW_FILE_NAME(Cation)=3B_d2.mzML SUBJECT_SAMPLE_FACTORS 3C si-Idh3b_dm-a-KG_D0_C Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG RAW_FILE_NAME(Anion)=3C_d1.mzML; RAW_FILE_NAME(Cation)=3C_d2.mzML SUBJECT_SAMPLE_FACTORS 7A si-Ctr_D7_A Sample source:3T3-L1 | Treatment:si-Ctr RAW_FILE_NAME(Anion)=7A_d1.mzML; RAW_FILE_NAME(Cation)=7A_d2.mzML SUBJECT_SAMPLE_FACTORS 7B si-Ctr_D7_B Sample source:3T3-L1 | Treatment:si-Ctr RAW_FILE_NAME(Anion)=7B_d1.mzML; RAW_FILE_NAME(Cation)=7B_d2.mzML SUBJECT_SAMPLE_FACTORS 7C si-Ctr_D7_C Sample source:3T3-L1 | Treatment:si-Ctr RAW_FILE_NAME(Anion)=7C_d1.mzML; RAW_FILE_NAME(Cation)=7C_d2.mzML SUBJECT_SAMPLE_FACTORS 8A si-Idh3b_D7_A Sample source:3T3-L1 | Treatment:si-Idh3b RAW_FILE_NAME(Anion)=8A_d1.mzML; RAW_FILE_NAME(Cation)=8A_d2.mzML SUBJECT_SAMPLE_FACTORS 8B si-Idh3b_D7_B Sample source:3T3-L1 | Treatment:si-Idh3b RAW_FILE_NAME(Anion)=8B_d1.mzML; RAW_FILE_NAME(Cation)=8B_d2.mzML SUBJECT_SAMPLE_FACTORS 8C si-Idh3b_D7_C Sample source:3T3-L1 | Treatment:si-Idh3b RAW_FILE_NAME(Anion)=8C_d1.mzML; RAW_FILE_NAME(Cation)=8C_d2.mzML SUBJECT_SAMPLE_FACTORS 9A si-Idh3b_dm-a-KG_D7_A Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG RAW_FILE_NAME(Anion)=9A_d1.mzML; RAW_FILE_NAME(Cation)=9A_d2.mzML SUBJECT_SAMPLE_FACTORS 9B si-Idh3b_dm-a-KG_D7_B Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG RAW_FILE_NAME(Anion)=9B_d1.mzML; RAW_FILE_NAME(Cation)=9B_d2.mzML SUBJECT_SAMPLE_FACTORS 9C si-Idh3b_dm-a-KG_D7_C Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG RAW_FILE_NAME(Anion)=9C_d1.mzML; RAW_FILE_NAME(Cation)=9C_d2.mzML #COLLECTION CO:COLLECTION_SUMMARY 3T3-L1 cells were washed twice with 5% mannitol before metabolite extraction. CO:COLLECTION_SUMMARY Aqueous metabolites were extracted with 400 µL of methanol containing three CO:COLLECTION_SUMMARY internal standards (3ISs; methionine sulfone, 2-(N-morpholino)ethanesulfonic CO:COLLECTION_SUMMARY acid [MES] and D-camphol-10-sulfonic acid [CSA]; 25 µM each) at room CO:COLLECTION_SUMMARY temperature for 10 min. Then 400 µL chloroform and 200 µL of water were added, CO:COLLECTION_SUMMARY and the solution was centrifuged at 10,000 × g for 3 min at 4 ºC. The upper CO:COLLECTION_SUMMARY aqueous layer (400 µL) was filtered through a 5 kDa cutoff filter (Millipore), CO:COLLECTION_SUMMARY and the filtrate was stored at -80 ºC until analysis. At the teime of analysis, CO:COLLECTION_SUMMARY the filtrate was thawed and centrifugally concentrated and dissolved in 25 µL CO:COLLECTION_SUMMARY of water containing reference compounds (3-aminopyrrolidine and CO:COLLECTION_SUMMARY 1,3,5-benzenetricarboxylic acid; 200 µM each). CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY 3T3-L1 preadipocytes were transfected with si-Ctr or si-Idh3b, treated with 8 mM TR:TREATMENT_SUMMARY dimethyl-α-KG, and differentiated with MDI mixture. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For metabolite extraction, the 3T3-L1 cells were washed twice with ice-cold 5% SP:SAMPLEPREP_SUMMARY mannitol solution and covered with 1 mL of methanol containing 25 µM internal SP:SAMPLEPREP_SUMMARY standards for 10 min. 400 µL of the resulting extracts were mixed with 200 µL SP:SAMPLEPREP_SUMMARY of Milli-Q water and 400 µL of chloroform. 400 µL of the aqueous solution was SP:SAMPLEPREP_SUMMARY centrifugally filtered through a 5-kDa cut-off filter (Human Metabolome SP:SAMPLEPREP_SUMMARY Technologies, Tsuruoka, Japan) to remove proteins. The filtrate was SP:SAMPLEPREP_SUMMARY centrifugally concentrated and dissolved in 50 µL of Milli-Q water that SP:SAMPLEPREP_SUMMARY contained reference compounds (200 µM each of 3-aminopyrrolidine and trimesate) SP:SAMPLEPREP_SUMMARY immediately prior to metabolome analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE CE CH:INSTRUMENT_NAME Agilent 7100 CE CH:COLUMN_NAME COSMO(+) capillary i. d. 50 µm x 105 cm CH:SOLVENT_A 50 mM ammonium acetate, pH 8.5 CH:SOLVENT_B N/A CH:FLOW_GRADIENT N/A CH:FLOW_RATE N/A CH:COLUMN_TEMPERATURE N/A #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6230 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS ESI-TOFMS was performed in the negative ion mode. The capillary voltage was set MS:MS_COMMENTS at 3.5 kV, and a nitrogen gas flow rate (heater temperature 300°C) was set at MS:MS_COMMENTS 10 L/min. The spectrometer was scanned from m/z 50 to 1,000. Peaks were MS:MS_COMMENTS extracted using the automatic integration software MasterHands (Keio University, MS:MS_COMMENTS Tsuruoka, Japan)(Sugimoto et al., Metabolomics, 2009). Based on the in-house MS:MS_COMMENTS library, metabolites were identified from migration time and m/z. Quantification MS:MS_COMMENTS was performed using the standard mixture measured in the same run. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS fmol / cell MS_METABOLITE_DATA_START Samples si-Ctr_D0_A si-Ctr_D0_B si-Ctr_D0_C si-Idh3b_D0_A si-Idh3b_D0_B si-Idh3b_D0_C si-Idh3b_dm-a-KG_D0_A si-Idh3b_dm-a-KG_D0_B si-Idh3b_dm-a-KG_D0_C si-Ctr_D7_A si-Ctr_D7_B si-Ctr_D7_C si-Idh3b_D7_A si-Idh3b_D7_B si-Idh3b_D7_C si-Idh3b_dm-a-KG_D7_A si-Idh3b_dm-a-KG_D7_B si-Idh3b_dm-a-KG_D7_C Factors Sample source:3T3-L1 | Treatment:si-Ctr Sample source:3T3-L1 | Treatment:si-Ctr Sample source:3T3-L1 | Treatment:si-Ctr Sample source:3T3-L1 | Treatment:si-Idh3b Sample source:3T3-L1 | Treatment:si-Idh3b Sample source:3T3-L1 | Treatment:si-Idh3b Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG Sample source:3T3-L1 | Treatment:si-Ctr Sample source:3T3-L1 | Treatment:si-Ctr Sample source:3T3-L1 | Treatment:si-Ctr Sample source:3T3-L1 | Treatment:si-Idh3b Sample source:3T3-L1 | Treatment:si-Idh3b Sample source:3T3-L1 | Treatment:si-Idh3b Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG Sample source:3T3-L1 | Treatment:si-Idh3b, dm-α-KG G1P 0.072 0.066 0.074 0.11 0.096 0.078 0.18 0.13 0.13 0.093 0.074 0.081 0.043 0.032 0.035 0.055 0.066 0.059 G6P 0.11 0.089 0.089 0.15 0.13 0.12 0.41 0.39 0.37 0.61 0.58 0.59 0.23 0.18 0.18 0.36 0.41 0.40 F6P 0.039 0.045 0.041 0.058 0.056 0.048 0.098 0.092 0.083 0.17 0.14 0.13 0.081 0.059 0.066 0.10 0.12 0.098 F1,6P 0.75 0.75 0.73 0.86 0.89 0.85 1.1 1.2 1.2 0.43 0.41 0.38 0.22 0.20 0.18 0.36 0.42 0.45 DHAP 0.53 0.24 0.52 0.64 0.20 0.61 0.16 0.70 0.10 0.13 0.11 0.10 0.11 0.064 0.066 0.099 0.095 0.26 Glycerophosphate 0.23 0.25 0.18 0.22 0.32 0.29 0.29 0.25 0.44 4.1 4.0 4.0 0.83 0.63 0.57 1.3 1.4 0.85 G3P 0.10 0.039 0.069 0.16 N.D. 0.11 0.092 0.12 0.052 N.D. 0.024 0.029 N.D. N.D. N.D. N.D. N.D. 0.042 2,3-DPG N.D. N.D. 0.0083 N.D. 0.0081 0.014 N.D. N.D. 0.0078 0.030 0.026 0.022 0.021 0.019 0.0055 0.0055 0.011 N.D. 3PG 0.14 0.14 0.11 0.20 0.16 0.16 0.23 0.20 0.23 0.50 0.45 0.45 0.21 0.17 0.15 0.22 0.25 0.17 2PG 0.019 0.019 0.016 0.023 0.027 0.029 0.050 0.026 0.028 0.063 0.070 0.067 0.024 0.017 0.020 0.031 0.041 0.026 PEP 0.062 0.058 0.052 0.079 0.060 0.058 0.094 0.098 0.076 0.19 0.17 0.17 0.060 0.053 0.051 0.085 0.094 0.054 Pyruvate 0.59 0.54 0.51 0.94 0.72 0.65 1.4 1.2 0.97 3.5 2.6 3.0 0.47 0.46 0.45 1.2 1.1 0.62 Lactate 11 9.8 11 15 14 12 16 13 15 39 35 35 6.0 5.1 5.2 11 11 7.7 Acetyl CoA 0.017 0.013 0.017 0.023 0.018 0.020 0.017 0.016 0.016 0.13 0.12 0.11 0.061 0.041 0.033 0.063 0.058 0.059 Citrate 1.2 1.1 1.0 1.8 1.7 1.6 2.8 2.5 2.3 3.4 3.1 3.1 2.1 1.8 1.8 4.3 5.0 4.2 cis-Aconitate 0.12 0.088 0.081 0.16 0.14 0.12 0.23 0.19 0.18 0.23 0.21 0.20 0.17 0.14 0.14 0.34 0.36 0.32 Isocitrate 0.062 0.065 0.067 0.072 0.095 0.082 0.14 0.16 0.14 0.19 0.18 0.19 0.14 0.11 0.12 0.31 0.36 0.33 2-Oxoglutarate 1.2 0.97 1.1 1.7 1.3 1.3 2.6 3.1 2.6 1.7 1.7 2.0 1.1 1.1 1.1 3.4 3.8 3.9 2-Hydroxyglutarate 0.15 0.13 0.12 0.19 0.14 0.18 0.41 0.36 0.36 0.43 0.39 0.36 0.32 0.26 0.23 1.2 1.2 1.1 Succinate 0.32 0.23 0.25 0.39 0.29 0.39 0.40 0.46 0.36 0.20 0.32 0.18 0.39 0.24 0.23 0.58 0.84 0.96 Fumarate 0.31 0.29 0.26 0.43 0.32 0.33 0.92 0.84 0.74 2.2 2.0 2.1 0.90 0.68 0.70 2.1 2.2 1.6 Malate 1.5 1.4 1.4 1.9 1.8 1.7 3.4 3.0 3.0 6.7 6.5 6.5 3.0 2.4 2.5 7.1 7.7 5.9 6-Phosphogluconate 0.027 0.031 0.028 0.043 0.044 0.029 0.061 0.041 0.044 1.5 1.3 1.2 0.41 0.29 0.26 0.66 0.72 0.54 Ru5P 0.046 N.D. 0.043 0.055 N.D. 0.060 0.044 0.069 N.D. 0.061 0.049 0.057 0.034 0.018 N.D. 0.025 0.028 0.053 R5P 0.027 N.D. 0.029 0.043 N.D. 0.035 0.023 0.031 N.D. 0.0051 N.D. N.D. 0.012 N.D. 0.011 0.011 N.D. 0.034 S7P 0.040 0.041 0.038 0.055 0.058 0.045 0.11 0.11 0.11 0.35 0.32 0.31 0.12 0.085 0.072 0.59 0.71 0.61 Glycolate 0.42 0.47 0.49 0.72 0.66 0.75 0.52 0.60 0.71 0.26 0.22 0.20 0.51 0.32 0.35 0.35 0.31 0.37 Malonate 0.11 0.089 0.12 0.17 0.13 0.15 0.13 0.14 0.17 0.10 0.12 0.10 0.079 0.071 0.060 0.12 0.12 0.11 3-Hydroxybutyrate 0.090 0.052 N.D. 0.095 N.D. N.D. 0.12 N.D. N.D. 0.39 0.36 0.35 0.12 0.090 0.079 0.34 0.34 0.20 Glycerate 0.64 0.47 0.47 0.64 0.44 0.69 0.42 0.45 0.62 0.14 0.16 0.15 0.31 0.19 0.17 0.23 0.29 0.29 2-Oxoisopentanoate 0.080 0.052 0.069 0.12 0.069 0.082 0.080 0.14 0.080 0.22 0.18 0.17 0.021 0.017 0.017 0.045 0.048 0.059 4-Oxopentanoate 0.054 0.044 0.065 0.071 0.093 0.066 0.097 0.061 0.099 0.022 0.026 0.021 0.036 0.039 0.039 0.045 0.046 0.026 Isethionate 0.043 0.030 0.026 0.043 0.029 0.024 0.044 0.034 0.021 0.058 0.041 0.036 0.051 0.030 0.029 0.046 0.029 0.022 5-Oxoproline 1.5 1.4 1.2 1.9 1.6 1.5 1.9 1.6 1.5 2.6 2.4 2.4 0.88 0.71 0.74 1.6 1.7 1.5 4-Methyl-2-oxopentanoate 0.30 0.26 0.27 0.42 0.35 0.35 0.47 0.46 0.40 0.79 0.69 0.66 0.064 0.053 0.045 0.22 0.24 0.19 4-Acetylbutyrate 0.031 0.044 0.038 0.077 0.063 0.046 0.054 0.048 0.052 0.017 0.017 0.013 0.020 0.020 0.020 0.027 0.021 0.026 N-Acetyl-beta-alanine 0.0088 0.0067 0.010 0.013 0.018 0.016 0.025 0.016 0.015 0.037 0.031 0.027 0.0074 0.0053 0.0058 0.0054 0.013 0.010 Glutarate 0.054 0.052 0.048 0.067 0.046 0.064 0.062 0.054 0.035 0.049 0.041 0.036 0.039 0.026 0.026 0.051 0.053 0.039 Threonate 0.29 0.25 0.26 0.30 0.29 0.28 0.27 0.25 0.23 1.2 1.1 1.1 0.42 0.30 0.26 0.58 0.58 0.38 Phosphonoacetate N.D. N.D. 0.032 N.D. N.D. N.D. N.D. N.D. N.D. 0.015 0.014 0.023 N.D. 0.025 N.D. N.D. N.D. N.D. Ethanolamine phosphate 8.5 8.0 7.5 12 12 11 14 12 12 3.8 3.7 3.6 6.9 6.2 6.0 4.2 4.3 3.4 Octanoate 0.019 0.015 0.019 0.019 0.027 0.018 0.017 0.017 0.021 0.0052 0.0047 0.0067 0.012 0.011 0.0091 0.014 0.013 0.011 Adipate 0.065 0.036 0.037 0.071 0.043 0.063 0.060 0.070 0.068 0.025 0.023 0.021 0.035 0.029 0.030 0.049 0.050 0.047 Citramalate 0.028 0.014 0.017 0.019 0.017 0.017 0.024 0.021 0.018 0.11 0.11 0.093 0.032 0.022 0.019 0.054 0.057 0.035 3-Phenylpropionate 0.060 0.069 0.076 0.095 0.11 0.068 0.11 0.098 0.080 0.032 0.030 0.025 0.038 0.047 0.040 0.046 0.044 0.021 Pelargonate 0.043 0.039 0.042 0.069 0.065 0.063 0.068 0.047 0.052 0.017 0.019 0.018 0.031 0.029 0.028 0.029 0.032 0.034 Pimelate 0.014 N.D. N.D. 0.017 N.D. N.D. 0.015 0.016 N.D. N.D. N.D. N.D. N.D. 0.0026 N.D. 0.0089 0.0055 0.0069 3-Hydroxy-3-methylglutarate 0.022 0.022 0.021 0.025 0.025 0.027 0.045 0.035 0.035 0.093 0.080 0.077 0.062 0.055 0.050 0.072 0.069 0.051 Terephthalate 0.12 0.12 0.11 0.18 0.15 0.14 0.17 0.16 0.14 0.043 0.044 0.046 0.072 0.066 0.070 0.069 0.068 0.074 Phthalate 0.020 0.016 0.071 0.025 0.024 0.022 0.026 0.027 0.024 0.0048 0.0061 0.0053 0.010 0.0097 0.0093 0.012 0.0079 0.011 Urate 0.024 N.D. N.D. N.D. N.D. 0.032 N.D. N.D. N.D. 0.036 0.036 0.040 0.018 0.018 N.D. 0.033 0.031 0.030 Decanoate 0.015 0.016 0.012 0.024 0.022 0.013 0.029 0.017 0.015 0.0039 0.0080 0.0060 0.011 0.010 0.0090 0.011 0.010 0.015 N-Acetylleucine 0.0050 0.0051 0.0032 0.0092 0.0059 N.D. 0.0069 0.0041 0.0051 0.0052 0.0045 0.0036 0.0024 0.0027 N.D. 0.0023 0.0030 N.D. N-Acetylaspartate 0.031 0.030 0.025 0.041 0.035 0.031 0.044 0.031 0.031 0.010 0.0071 0.0069 0.0071 0.0070 0.0078 0.0061 0.0051 0.0046 Carbamoylaspartate 0.034 0.033 N.D. N.D. N.D. 0.045 N.D. N.D. N.D. 0.11 0.095 0.093 0.039 0.037 0.036 N.D. N.D. N.D. O-Phosphoserine 0.23 0.22 0.20 0.31 0.28 0.28 0.30 0.28 0.29 0.044 0.042 0.047 0.24 0.23 0.22 0.11 0.12 0.11 Azelate 0.045 0.024 0.032 0.061 0.030 0.029 0.035 0.040 0.027 0.013 0.0100 0.0087 0.019 0.014 0.012 0.017 0.012 0.048 N-Acetylglutamate 0.012 0.0076 0.0075 0.012 0.013 0.013 0.0089 0.0090 0.011 0.017 0.010 0.0089 0.0076 0.0087 0.0066 0.0082 0.0100 0.0065 N-Acetylmethionine 0.0044 0.0038 N.D. N.D. 0.0047 N.D. N.D. N.D. N.D. 0.0093 0.0083 0.0087 0.0041 0.0021 0.0025 0.0041 0.0038 N.D. Phenaceturate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 0.011 0.0082 0.0086 0.0086 0.0066 0.0076 0.011 0.013 N.D. Glucuronate 0.044 0.030 0.042 0.059 0.044 0.053 N.D. 0.049 0.043 0.031 0.025 0.023 0.020 0.019 0.021 N.D. 0.023 0.017 Gluconate 0.14 0.16 0.16 0.16 0.21 0.25 0.19 0.17 0.21 0.22 0.22 0.29 0.14 0.14 0.099 0.13 0.19 0.15 Dodecanoate 0.10 0.085 0.098 0.12 0.13 0.11 0.18 0.17 0.091 0.032 0.036 0.033 0.054 0.065 0.061 0.15 0.059 0.13 Sebacate 0.0084 0.0034 0.0033 0.0082 0.0061 0.0080 0.0085 0.0064 0.0062 0.00074 0.0013 0.0017 0.0031 0.0027 0.0013 0.0025 0.0014 0.0041 N-Acetylphenylalanine 0.0098 0.0071 0.0081 0.012 0.012 0.010 0.016 0.015 0.014 0.0077 0.0076 0.0071 0.0088 0.0053 0.0056 0.0089 0.0082 0.0080 Saccharate N.D. N.D. N.D. N.D. N.D. N.D. 0.012 N.D. N.D. 0.032 0.029 0.029 N.D. N.D. N.D. 0.0074 N.D. N.D. Pantothenate 0.20 0.21 0.19 0.23 0.23 0.21 0.11 0.12 0.13 4.4 4.2 4.1 4.1 3.5 3.4 2.1 2.1 1.4 Dodecanedioate 0.0021 0.0016 N.D. 0.0039 N.D. N.D. 0.0027 N.D. 0.0024 N.D. N.D. N.D. 0.00090 N.D. N.D. 0.0011 N.D. N.D. N-Acetylglucosamine 1-phosphate 0.0086 0.011 0.0098 0.013 0.015 0.013 0.011 0.0093 0.011 0.029 0.031 0.032 0.015 0.014 0.014 0.020 0.021 0.015 N-Acetylglucosamine 6-phosphate 0.018 0.013 0.013 0.022 0.021 0.022 0.018 0.017 0.013 0.017 0.015 0.015 0.0090 0.012 0.010 0.0083 0.0094 0.0096 N-Acetylneuraminate 0.22 0.20 0.18 0.18 0.22 0.18 0.34 0.30 0.33 0.17 0.16 0.18 0.23 0.22 0.21 0.10 0.11 0.089 CMP 0.016 0.019 0.014 0.019 0.017 0.017 0.018 0.015 0.022 0.020 0.014 0.013 0.013 0.013 0.013 0.016 0.020 0.016 UMP 0.021 0.040 0.019 0.037 0.057 0.033 0.050 0.034 0.045 0.067 0.068 0.062 0.048 0.052 0.054 0.061 0.068 0.048 AMP 0.077 0.087 0.081 0.11 0.11 0.10 0.12 0.098 0.099 0.16 0.16 0.15 0.16 0.15 0.15 0.22 0.28 0.23 IMP 0.11 0.11 0.090 0.15 0.15 0.17 0.21 0.25 0.22 0.056 0.060 0.056 0.030 0.022 0.019 0.074 0.073 0.092 GMP 0.019 0.021 0.017 0.035 0.023 0.028 0.036 0.020 0.023 0.042 0.038 0.038 0.029 0.031 0.028 0.028 0.044 0.032 XMP N.D. 0.0082 0.0055 0.0090 0.012 0.0090 0.010 N.D. N.D. 0.0032 0.0033 0.0033 N.D. N.D. N.D. 0.0039 0.0051 N.D. NADPH 0.084 0.062 0.11 0.11 0.098 0.089 0.074 0.077 0.047 0.11 0.11 0.11 0.11 0.091 0.076 0.17 0.14 0.10 CoA 0.012 0.0035 0.0062 0.016 N.D. N.D. 0.015 N.D. N.D. 0.21 0.070 0.15 0.040 0.061 0.053 0.13 0.044 0.014 PRPP N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 0.057 0.039 0.025 0.016 0.013 N.D. 0.017 0.018 N.D. CDP 0.028 0.029 0.023 0.035 0.032 0.022 0.044 0.024 0.030 0.040 0.031 0.032 0.038 0.038 0.038 0.033 0.030 0.024 UDP 0.063 0.067 0.056 0.096 0.097 0.081 0.12 0.064 0.086 0.14 0.12 0.13 0.13 0.11 0.11 0.099 0.099 0.082 Isobutyryl CoA N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 0.016 0.016 0.015 0.0081 0.0067 0.0054 0.010 0.0074 0.0052 Malonyl CoA N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 0.025 0.027 0.026 0.0056 0.0065 0.0053 0.0072 0.0089 0.0040 Adenosine 5'-phosphosulfate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 0.013 0.011 0.0088 N.D. N.D. N.D. N.D. N.D. N.D. Adenosine 3',5'-diphosphate N.D. 0.0032 N.D. N.D. 0.0077 0.0068 N.D. N.D. N.D. 0.0081 0.0063 0.0056 0.012 0.012 0.010 0.012 0.013 0.011 ADP 0.51 0.50 0.45 0.60 0.67 0.55 0.69 0.50 0.54 0.58 0.52 0.51 0.67 0.62 0.62 0.63 0.65 0.53 GDP 0.073 0.074 0.070 0.12 0.12 0.084 0.13 0.081 0.086 0.045 0.043 0.035 0.096 0.099 0.097 0.082 0.083 0.071 Adenylosuccinate N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. N.D. 0.011 0.012 0.012 0.0045 N.D. N.D. 0.012 0.015 0.015 dCTP 0.010 0.0073 0.0084 0.013 0.014 0.0099 0.013 0.0092 0.011 0.0071 0.0082 0.0076 0.0097 0.0055 0.0083 0.0094 0.0079 0.0064 dTTP 0.0084 0.012 0.010 0.021 0.018 0.018 0.013 0.014 0.012 0.0087 0.0087 0.0081 0.010 0.0072 0.0069 0.0090 0.0081 0.0085 CTP 0.78 0.69 0.74 1.0 0.93 0.86 0.80 0.72 0.72 0.51 0.43 0.43 0.51 0.47 0.47 0.43 0.47 0.39 UTP 2.4 2.1 2.2 3.0 2.8 2.6 2.4 2.2 2.2 2.1 1.8 1.9 1.9 1.7 1.6 1.7 1.7 1.3 ATP 9.4 8.3 8.8 11 11 10 10.0 8.5 8.7 7.1 6.2 6.0 6.9 6.6 6.4 5.4 6.3 4.8 GTP 1.1 0.93 1.0 1.4 1.3 1.1 1.2 0.98 1.1 0.94 0.79 0.75 0.81 0.78 0.78 0.61 0.73 0.54 CDP-choline 0.053 0.040 0.051 0.064 0.054 0.064 0.088 0.065 0.063 0.021 0.025 0.021 0.020 0.025 0.018 0.055 0.068 0.068 UDP-glucose 1.0 0.94 0.94 1.2 1.1 1.1 1.1 0.96 1.1 1.3 1.3 1.3 0.87 0.75 0.71 0.96 1.0 0.79 UDP-glucuronate 1.1 0.98 1.0 1.3 1.3 1.2 1.4 1.2 1.2 0.98 0.98 1.00 0.65 0.58 0.57 0.77 0.81 0.68 GDP-mannose 0.029 0.027 0.029 0.032 0.031 0.033 0.031 0.024 0.024 0.048 0.045 0.042 0.025 0.021 0.019 0.030 0.040 0.030 UDP-N-acetylglucosamine 1.3 1.2 1.3 1.6 1.6 1.5 1.6 1.4 1.4 2.5 2.4 2.5 1.3 1.2 1.2 1.5 1.6 1.3 CMP-N-acetylneuraminate 0.21 0.19 0.20 0.22 0.23 0.22 0.26 0.24 0.25 0.24 0.26 0.25 0.20 0.19 0.17 0.18 0.17 0.15 NAD+ 0.92 0.84 0.86 1.1 1.00 1.0 1.1 0.94 0.93 2.4 2.3 2.2 1.3 1.2 1.2 1.6 1.8 1.4 NADH 0.065 0.059 0.061 0.062 0.066 0.050 0.045 0.032 0.035 0.16 0.16 0.19 0.052 0.051 0.037 0.15 0.15 0.11 NADP+ 0.044 0.039 0.028 0.062 0.040 0.035 0.038 0.022 0.032 0.085 0.086 0.068 0.077 0.054 0.049 0.061 0.070 0.043 FAD 0.038 N.D. 0.047 0.059 N.D. N.D. N.D. N.D. 0.039 0.059 0.073 0.064 0.052 0.046 0.033 0.046 0.039 0.054 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID PubChem G1P C00103 65533 G6P C00092 5958 F6P C00085 69507 F1,6P C00354 172313 DHAP C00111 668 Glycerophosphate C00093 439162 G3P C00661 729 2,3-DPG C01159 186004 3PG C00197 439183 2PG C00631 439278 PEP C00074 1005 Pyruvate C00022 1060 Lactate C00186 107689 Acetyl CoA C00024 444493 Citrate C00158 19782904 cis-Aconitate C00417 643757 Isocitrate C00311 1198 2-Oxoglutarate C00026 51 2-Hydroxyglutarate C02630 43 Succinate C00042 1110 Fumarate C00122 21883788 Malate C00711 20130941 6-Phosphogluconate C00345 91493 Ru5P C00199 439184 R5P C00117 439167 S7P C05382 165007 Glycolate C00160 3698251 Malonate C00383 23511544 3-Hydroxybutyrate C01089 92135 Glycerate C00258 439194 2-Oxoisopentanoate C00141 49 4-Oxopentanoate - 11579 Isethionate C05123 7866 5-Oxoproline C01879 7405 4-Methyl-2-oxopentanoate C00233 70 4-Acetylbutyrate C02129 18407 N-Acetyl-beta-alanine C01073 76406 Glutarate C00489 23322899 Threonate C01620 5460407 Phosphonoacetate C05682 546 Ethanolamine phosphate C00346 1015 Octanoate C06423 379 Adipate C06104 196 Citramalate C02614 441696 3-Phenylpropionate C05629 107 Pelargonate C01601 8158 Pimelate C02656 385 3-Hydroxy-3-methylglutarate C03761 1662 Terephthalate C06337 22416364 Phthalate C01606 1017 Urate C00366 1175 Decanoate C01571 2969 N-Acetylleucine C02710 70912 N-Acetylaspartate C01042 65065 Carbamoylaspartate C00438 93072 O-Phosphoserine C01005 57689797 Azelate C08261 19347555 N-Acetylglutamate C00624 70914 N-Acetylmethionine C02712 448580 Phenaceturate C05598 68144 Glucuronate C00191 444791 Gluconate C00257 10690 Dodecanoate C02679 3893 Sebacate C08277 5192 N-Acetylphenylalanine C03519 74839 Saccharate C00818 33037 Pantothenate C00864 6613 Dodecanedioate C02678 12736 N-Acetylglucosamine 1-phosphate C04501 440364 N-Acetylglucosamine 6-phosphate C00357 440996 N-Acetylneuraminate C00270 439197 CMP C00055 6131 UMP C00105 6030 AMP C00020 6083 IMP C00130 8582 GMP C00144 6804 XMP C00655 73323 NADPH C00005 5884 CoA C00010 87642 PRPP C00119 7339 CDP C00112 6132 UDP C00015 6031 Isobutyryl CoA C00630 3036931 Malonyl CoA C00083 644066 Adenosine 5'-phosphosulfate C00224 10238 Adenosine 3',5'-diphosphate C00054 159296 ADP C00008 6022 GDP C00035 8977 Adenylosuccinate C03794 447145 dCTP C00458 65091 dTTP C00459 64968 CTP C00063 6176 UTP C00075 6133 ATP C00002 5957 GTP C00044 6830 CDP-choline C00307 11583971 UDP-glucose C00029 8629 UDP-glucuronate C00167 17473 GDP-mannose C00096 18396 UDP-N-acetylglucosamine C00043 445675 CMP-N-acetylneuraminate C00128 448209 NAD+ C00003 10897651 NADH C00004 439153 NADP+ C00006 57525501 FAD C00016 643975 METABOLITES_END #END