#METABOLOMICS WORKBENCH eseidel_20250904_020406 DATATRACK_ID:6377 STUDY_ID:ST004182 ANALYSIS_ID:AN006945 PROJECT_ID:PR002638 VERSION 1 CREATED_ON September 11, 2025, 10:11 am #PROJECT PR:PROJECT_TITLE Cell state-driven metabolic dependency in small cell lung cancer PR:PROJECT_TYPE Mechanistic Study PR:PROJECT_SUMMARY Cellular heterogeneity and plasticity are critical traits of tumour evolution PR:PROJECT_SUMMARY and resistance to therapy. Small cell lung cancer (SCLC), a paradigm for the PR:PROJECT_SUMMARY role of tumoral heterogeneity in resistance to therapy, undergoes rampant PR:PROJECT_SUMMARY plasticity between cellular states defined by transcription factors regulating PR:PROJECT_SUMMARY neuroendocrine differentiation. Here, we describe distinct metabolic states PR:PROJECT_SUMMARY associated with neuroendocrine plasticity, revealing key metabolic PR:PROJECT_SUMMARY vulnerabilities underlying cellular states in SCLC. Using integrated PR:PROJECT_SUMMARY transcriptomic and metabolomic approaches, we found that SCLC cells in all PR:PROJECT_SUMMARY states are dependent on exogenous cysteine/cystine (Cys). This dependency is PR:PROJECT_SUMMARY explained by a uniformly low expression of the GNMT enzyme in the cysteine PR:PROJECT_SUMMARY anabolic pathway. Ferroptosis is the most prevalent mechanism of cell death upon PR:PROJECT_SUMMARY Cys deprivation, and SCLC cells in an ASCL1-low state (NEUROD1-high, PR:PROJECT_SUMMARY POU2F3-high, and YAP1-high) died from ferroptosis upon depletion of exogenous PR:PROJECT_SUMMARY Cys; in contrast, cells in the ASCL1-high state were more resistant to PR:PROJECT_SUMMARY ferroptosis and instead underwent late apoptosis. Mechanistically, ASCL1 induces PR:PROJECT_SUMMARY the expression of the GCH1 enzyme, leading to elevated levels of the antioxidant PR:PROJECT_SUMMARY metabolites BH4/BH2, thereby causing ferroptosis resistance. Consequently, PR:PROJECT_SUMMARY inhibition of the BH4/BH2 synthesis pathway sensitizes ASCL1-high SCLC cells to PR:PROJECT_SUMMARY ferroptosis. Accordingly, enzyme-mediated cysteine depletion in combination with PR:PROJECT_SUMMARY inhibition of BH4/BH2 synthesis was effective at reducing tumour growth in PR:PROJECT_SUMMARY patient-derived xenografts (PDXs). Our work identifies distinct metabolic states PR:PROJECT_SUMMARY during SCLC plasticity and demonstrates that Cys dependency is a key metabolic PR:PROJECT_SUMMARY bottleneck that can be exploited for therapeutic strategies in SCLC across PR:PROJECT_SUMMARY various cell death pathways and cell states. PR:INSTITUTE CECAD Research Center PR:LAST_NAME von Karstedt PR:FIRST_NAME Silvia PR:ADDRESS Joseph-Stelzmann-Straße 26, 50931 Köln PR:EMAIL s.vonkarstedt@uni-koeln.de PR:PHONE +49 221 478 84340 #STUDY ST:STUDY_TITLE Metabolomics of ASCL1-high and ASCL1-low SCLC cells in mouse models ST:STUDY_TYPE LC-MS ST:STUDY_SUMMARY LC/MS metabolomics was performed on neuroendocrine (ASCL1 high) and ST:STUDY_SUMMARY non-neuroendocrine (ASCL1 low) small cell lung cancer cells isolated from the RP ST:STUDY_SUMMARY genetically engineered mouse model (Rb1 flox/flox; Trp53 flox/flox). Cancer cell ST:STUDY_SUMMARY states were separated based on growth behavior in culture, with ASCL1 high ST:STUDY_SUMMARY neuroendocrine cells enriched as suspension “floaters” and ASCL1 low ST:STUDY_SUMMARY non-neuroendocrine cells as adherent “stickers.” Metabolite profiling using ST:STUDY_SUMMARY Orbitrap-based high-resolution MS detected 224 metabolites, of which 187 were ST:STUDY_SUMMARY significantly altered between the two cell states. Pathway analysis revealed ST:STUDY_SUMMARY differences in purine metabolism, sphingolipid metabolism, tRNA charging, and ST:STUDY_SUMMARY glutathione-related redox pathways. These data provide insights into metabolic ST:STUDY_SUMMARY heterogeneity and redox regulation in SCLC cell states. ST:INSTITUTE CECAD Research Center ST:LAST_NAME von Karstedt ST:FIRST_NAME Silvia ST:ADDRESS s.vonkarstedt@uni-koeln.de ST:EMAIL Joseph-Stelzmann-Straße 26, 50931 Köln ST:PHONE +49 221 478 84340 #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 - CB01_021 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=1; RAW_FILE_NAME(Raw_file_name)=CB01_021.mzML SUBJECT_SAMPLE_FACTORS - CB01_022 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=2; RAW_FILE_NAME(Raw_file_name)=CB01_022.mzML SUBJECT_SAMPLE_FACTORS - CB01_023 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=3; RAW_FILE_NAME(Raw_file_name)=CB01_023.mzML SUBJECT_SAMPLE_FACTORS - CB01_024 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=4; RAW_FILE_NAME(Raw_file_name)=CB01_024.mzML SUBJECT_SAMPLE_FACTORS - CB01_025 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=5; RAW_FILE_NAME(Raw_file_name)=CB01_025.mzML SUBJECT_SAMPLE_FACTORS - CB01_026 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=1; RAW_FILE_NAME(Raw_file_name)=CB01_026.mzML SUBJECT_SAMPLE_FACTORS - CB01_027 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=2; RAW_FILE_NAME(Raw_file_name)=CB01_027.mzML SUBJECT_SAMPLE_FACTORS - CB01_028 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=3; RAW_FILE_NAME(Raw_file_name)=CB01_028.mzML SUBJECT_SAMPLE_FACTORS - CB01_029 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=4; RAW_FILE_NAME(Raw_file_name)=CB01_029.mzML SUBJECT_SAMPLE_FACTORS - CB01_030 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Technical_replicate=5; RAW_FILE_NAME(Raw_file_name)=CB01_030.mzML SUBJECT_SAMPLE_FACTORS - CB01_031 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=1; RAW_FILE_NAME(Raw_file_name)=CB01_031.mzML SUBJECT_SAMPLE_FACTORS - CB01_032 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=2; RAW_FILE_NAME(Raw_file_name)=CB01_032.mzML SUBJECT_SAMPLE_FACTORS - CB01_033 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=3; RAW_FILE_NAME(Raw_file_name)=CB01_033.mzML SUBJECT_SAMPLE_FACTORS - CB01_034 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=4; RAW_FILE_NAME(Raw_file_name)=CB01_034.mzML SUBJECT_SAMPLE_FACTORS - CB01_035 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=5; RAW_FILE_NAME(Raw_file_name)=CB01_035.mzML SUBJECT_SAMPLE_FACTORS - CB01_036 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=1; RAW_FILE_NAME(Raw_file_name)=CB01_036.mzML SUBJECT_SAMPLE_FACTORS - CB01_037 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=2; RAW_FILE_NAME(Raw_file_name)=CB01_037.mzML SUBJECT_SAMPLE_FACTORS - CB01_038 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=3; RAW_FILE_NAME(Raw_file_name)=CB01_038.mzML SUBJECT_SAMPLE_FACTORS - CB01_039 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=4; RAW_FILE_NAME(Raw_file_name)=CB01_039.mzML SUBJECT_SAMPLE_FACTORS - CB01_040 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Technical_replicate=5; RAW_FILE_NAME(Raw_file_name)=CB01_040.mzML #COLLECTION CO:COLLECTION_SUMMARY Small cell lung cancer cells were derived from the RP genetically engineered CO:COLLECTION_SUMMARY mouse model (Rb flox/flox p53 flox/flox). Two distinct cell populations were CO:COLLECTION_SUMMARY collected: ASCL1 high neuroendocrine cells (“floaters”) and ASCL1 low CO:COLLECTION_SUMMARY non-neuroendocrine cells (“stickers”). Cells were cultured in 6-well plates CO:COLLECTION_SUMMARY at 37°C, centrifuged at 300 rcf for 5 min at 4°C and washed twice with CO:COLLECTION_SUMMARY ice-cold PBS. The collected sample was stored at -80°C until further processed. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY No pharmacological or dietary treatments were applied. Cells were cultured under TR:TREATMENT_SUMMARY standard growth conditions and separated into neuroendocrine (floaters, ASCL1 TR:TREATMENT_SUMMARY high) and non-neuroendocrine (stickers, ASCL1 low) states based on their TR:TREATMENT_SUMMARY phenotype. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Small cell lung cancer cells were derived from the RP genetically engineered SP:SAMPLEPREP_SUMMARY mouse model (Rb flox/flox; p53 flox/flox). Two distinct cell populations were SP:SAMPLEPREP_SUMMARY collected: ASCL1 high neuroendocrine cells (“floaters”) and ASCL1 low SP:SAMPLEPREP_SUMMARY non-neuroendocrine cells (“stickers”). Cells were cultured in 6-well plates, SP:SAMPLEPREP_SUMMARY centrifuged at 300 rcf for 5 min at 4°C and washed twice with ice-cold PBS. SP:SAMPLEPREP_SUMMARY Metabolites were extracted by immediately adding 300 µL of precooled 80% SP:SAMPLEPREP_SUMMARY MeOH/H2O to cell pellets. After keeping the cells in -80°C for 15 min, they SP:SAMPLEPREP_SUMMARY were vortexed and centrifuged at 20,000 rcf for 10 min at 4°C. The supernatant SP:SAMPLEPREP_SUMMARY was collected for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolites were separated using hydrophilic interaction chromatography (HILIC) CH:CHROMATOGRAPHY_SUMMARY on a Millipore SeQuant ZIC-pHILIC column (2.1 × 150 mm, 5 µm) with a matching CH:CHROMATOGRAPHY_SUMMARY 2.1 × 20 mm guard column. The binary solvent system was 20 mM ammonium CH:CHROMATOGRAPHY_SUMMARY carbonate with 0.05% ammonium hydroxide (Solvent A) and acetonitrile (Solvent CH:CHROMATOGRAPHY_SUMMARY B). Column temperature was 40°C, flow rate 0.200 mL/min, autosampler tray 4°C, CH:CHROMATOGRAPHY_SUMMARY injection volume 5 µL. Gradient: 0–2 min 80% B, 2–17 min linear to 20% B, CH:CHROMATOGRAPHY_SUMMARY 17–17.1 min return to 80% B, 17.1–23 min hold at 80% B. Samples were CH:CHROMATOGRAPHY_SUMMARY randomized, and pooled QC samples were analyzed regularly. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1 mm, 5 µm) CH:SOLVENT_A 100% Water; 20 mM ammonium carbonate; 0.05% ammonium hydroxide CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT 80% Solvent B from 0-2 minutes, a linear gradient to 20% Solvent B from 2-17 CH:FLOW_GRADIENT minutes, a rapid return to 80% Solvent B from 17-17.1 minutes, and a hold at 80% CH:FLOW_GRADIENT Solvent B from 17.1-23 minutes CH:FLOW_RATE 0.200 mL/min CH:COLUMN_TEMPERATURE 40°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Metabolite quantification was performed using a Vanquish Horizon UHPLC system MS:MS_COMMENTS coupled to an Orbitrap Exploris 240 mass spectrometer (Thermo Fisher Scientific) MS:MS_COMMENTS with a heated electrospray ionization (HESI) source. Ionization parameters were MS:MS_COMMENTS set to +3.5 kV (positive mode) and -2.8 kV (negative mode), with an RF lens MS:MS_COMMENTS value of 70, a heated capillary temperature of 320°C, and an auxiliary gas MS:MS_COMMENTS heater temperature of 280°C. Sheath gas flow was set to 40, auxiliary gas to MS:MS_COMMENTS 15, and sweep gas was off. MS1 scans covered a mass range of m/z 70-900, with MS:MS_COMMENTS automatic gain control (AGC) targets and maximum injection times. Data were MS:MS_COMMENTS acquired in full scan mode with polarity switching at a resolution of 120,000. MS:MS_COMMENTS The AcquireX Deep Scan workflow facilitated untargeted metabolite identification MS:MS_COMMENTS via iterative data-dependent acquisition. Fragmentation was conducted with MS:MS_COMMENTS resolutions of 60,000 for full scans and 30,000 for MS/MS, an intensity MS:MS_COMMENTS threshold of 5.0 × 103, a 10-second dynamic exclusion, a 5 ppm mass MS:MS_COMMENTS tolerance, an isolation window of 1.2 m/z, and stepped normalized collision MS:MS_COMMENTS energies of 30, 50, and 150. Mild trapping was enabled to improve signal MS:MS_COMMENTS quality. Metabolite identification was performed using Compound Discoverer MS:MS_COMMENTS software (v3.2, Thermo Fisher Scientific), with criteria including a precursor MS:MS_COMMENTS ion m/z within 5 ppm of the theoretical mass, fragment ions within 5 ppm of MS:MS_COMMENTS an internal spectral library, a minimum match score of 70, and retention times MS:MS_COMMENTS within 5% of purified standards analyzed under identical conditions. Peak area MS:MS_COMMENTS integration and chromatogram review were carried out using TraceFinder software MS:MS_COMMENTS (v5.0, Thermo Fisher Scientific). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples CB01_021 CB01_022 CB01_023 CB01_024 CB01_025 CB01_026 CB01_027 CB01_028 CB01_029 CB01_030 CB01_031 CB01_032 CB01_033 CB01_034 CB01_035 CB01_036 CB01_037 CB01_038 CB01_039 CB01_040 Factors Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP181.5 | Biological replicate:1 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_low | Phenotype:sticker | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 Sample_group:ASCL1_high | Phenotype:floater | Sample source:RP246.7 | Biological replicate:2 valine-d8 29.6609606 29.69430652 29.56653563 29.67650883 29.61388721 29.78623109 29.79416704 29.7253921 29.68653806 29.81238192 29.58388655 29.58565293 29.66957969 29.63796523 29.63243137 29.80244651 29.81978039 29.72523678 28.80005565 29.77373483 1,5-naphthalenediamine 22.59867194 22.37213819 22.57024253 22.39128682 22.62247853 20.00856633 21.00289791 21.56888489 21.79663963 20.28483747 22.90787445 22.84091114 22.83945068 22.82299368 22.70048694 21.75545732 20.18275052 21.86213795 21.27596475 21.73911452 1-aminocyclopropanecarboxylate 24.32584776 24.13110024 24.27088184 24.20399776 24.21054692 22.12624549 22.71993882 23.09682794 23.39478577 22.096813 24.84741781 24.87384546 24.85609992 24.7924528 24.73930383 23.56054074 22.05839748 23.51622859 22.93986496 23.24715558 1-methyladenosine 20.06287633 19.69720851 20.26827531 20.1944511 20.33107341 20.59749887 21.20851836 21.78611701 22.06243255 20.56739083 20.31355195 20.27250925 20.46768816 20.53091645 20.21591027 21.80933574 20.04821981 21.73208109 21.3624714 21.45165785 1-methylnicotinamide 27.58634919 27.46739508 27.42587027 27.44728383 27.24298966 19.63079374 19.83940332 20.1465719 20.01720564 19.48772722 27.25621731 27.3095761 27.38998843 27.36149151 27.34444574 22.00856749 21.16995181 21.63044889 20.93960868 21.79574394 2/3-phosphoglycerate 25.9292083 25.85264829 25.79959739 25.66298488 25.56495753 22.62823011 23.18071744 23.58830519 23.49957882 22.543946 25.78657315 25.71385971 25.64495857 25.62863207 25.66733248 24.42341223 22.83783252 24.32770548 23.31340828 24.0972946 2-furoic acid 26.29483069 26.18465445 26.26076632 26.10755067 26.19845047 24.94157381 25.24458911 25.79608682 25.95478253 25.01449826 26.49216627 26.45468725 26.246036 26.20420119 26.31103002 25.82309977 24.77835032 25.82404265 25.10444879 25.24520163 2-hydroxyglutarate 25.21143262 25.24804706 25.22961747 25.24289538 25.10403606 23.30731327 23.70206478 23.92215896 23.99688868 23.19476657 25.08226047 25.08156279 25.11802889 25.11430317 25.12230451 24.61256359 23.5340661 24.37227076 23.83424551 24.35200323 2-oxoglutarate 28.0745318 28.02349182 28.02595981 28.02107967 27.85022018 25.02279071 25.89715314 25.92985478 26.20328701 24.90490235 27.67166607 27.6744385 27.81094094 27.73835892 27.73419679 26.68403491 25.27818043 26.49826995 25.46730129 26.4786465 4-aminobutyrate 29.01577829 29.00377863 28.99053677 29.06441667 28.81479716 27.69679649 28.17443768 28.28637756 28.19564198 27.53375495 29.58916194 29.70005262 29.70544621 29.69493462 29.71974616 27.95630355 27.18278508 27.99477113 26.88963077 27.81914829 4-hydroxyphenyllactate 23.19952727 23.12224775 23.12001306 23.13649602 22.92886445 21.63333476 22.25792697 22.80952613 23.04320591 21.65945091 23.21240043 23.32956524 23.29390931 23.25619327 23.23386035 23.14644977 21.71528383 23.06130918 22.72471667 22.92728056 4-hydroxyproline 28.97975103 28.91262823 28.87303294 28.72712091 28.48277432 27.4961251 28.01889701 28.33246937 28.56149911 27.41964459 28.860082 29.02492443 29.02421501 28.933488 28.97255596 28.84343782 27.53745458 28.7820275 28.23937723 28.6476146 4-imidazolone-5-propionate 22.04337273 22.08281894 22.00134479 22.0218948 21.93366992 20.2196215 20.62969981 20.86694326 20.86047429 20.04279597 22.31763417 22.42689004 22.47204541 22.4047979 22.36381446 21.94598379 20.7433783 21.93741946 20.93020646 21.80397362 5-aminopentanoate 25.03092184 24.90804541 24.76487848 24.90226101 24.53633175 23.71594992 24.1133141 24.23983387 24.21689985 23.56088823 24.73892787 24.84194887 24.88137321 24.88897198 24.87149599 25.10357422 24.02418679 25.00634294 24.1611296 24.86258845 5-keto-D-gluconate 20.66268637 20.67940519 20.48751485 20.61296291 20.30979718 17.15591878 18.29468924 18.85729525 19.24324254 21.07908788 20.50803832 20.52488027 20.55071404 20.3813341 20.49570952 19.54082894 17.97505743 19.50624927 19.01978836 19.41642885 7,8-dihydrobiopterin 22.49920556 22.54342954 22.21098713 22.51835384 22.1640522 20.68250498 21.33245841 21.29262755 21.44538774 20.36448251 20.24076356 20.44267141 20.51565152 20.53690619 20.49871977 21.93242975 20.21450807 21.41856972 20.84972635 21.15850526 7-methylguanine 23.51569945 22.85551765 23.03057695 23.17262453 22.43201657 24.95235895 25.38659618 25.56590437 25.54318421 24.73839256 21.00888333 21.25854496 20.89395249 20.54367161 21.09104817 25.64781799 24.27179434 25.5769627 24.41737793 25.08543852 acetylarginine 23.11473387 23.05808501 22.95327964 23.03945572 22.80096652 23.52531877 23.98580394 24.16909679 24.17966402 23.2776456 21.58326596 21.54264332 21.75066931 21.67315196 21.71649873 24.22583976 22.93144815 24.18262412 23.04995115 23.95027076 acetyl-beta-methylcholine 22.95682695 22.89051113 22.7862555 22.86078084 22.59349221 22.42669236 22.93338402 23.00587764 22.95609451 22.25454483 22.99442489 23.11161626 23.2312395 23.15905911 23.10370018 23.0814231 21.82165042 23.01431806 21.99994743 22.83804343 acetyl-CoA 21.3452471 21.17308195 21.34368305 21.34727857 21.16919962 18.54141232 19.15360527 19.36094098 19.20628549 18.42865157 21.2469939 21.26361603 21.28563299 21.31155083 21.387367 19.84736473 18.5542732 19.75500901 18.67747874 19.65057068 aconitate 25.87531866 25.81516003 25.85525714 25.80312218 25.67224283 24.79675851 25.55522844 25.91416701 26.16242542 24.86169355 25.97442851 26.01583372 25.98214523 25.91157728 25.9206736 26.09347308 24.62144493 25.91764799 25.62688361 25.88844739 adenosine 22.28141111 22.02076386 22.10822638 21.86806717 21.76454114 20.91495595 21.18227502 21.44895752 21.3916891 21.5751088 22.70884667 22.12569261 22.24284352 22.38594488 22.10046683 21.45610463 22.46751223 22.8214562 21.01129433 21.4854152 ADP 25.90247305 25.85261782 25.8509511 25.74824614 25.7643784 24.09998946 24.38751007 24.31635284 24.25950346 23.90454644 25.73575559 25.76807873 25.69318861 25.69168118 25.79943622 24.49018355 23.93126562 24.32671469 23.48835897 24.29731825 AICAR 18.79988632 18.91334813 18.66438663 19.11993926 18.82950105 21.76976242 22.1983066 22.2906707 22.29978165 21.49798968 17.42151192 17.7074384 17.44228397 17.77096421 17.66730744 20.73877648 19.47245022 20.49117729 19.40492795 20.44483269 alanine 28.0723733 28.00177327 28.03575359 28.01094805 27.90643802 27.23511586 27.73088822 27.9658744 28.09780613 27.17580287 28.26719198 28.31956909 28.41839519 28.32008783 28.29643822 28.43398613 27.34785707 28.38222488 27.91083854 28.2440449 allantoin 23.99749877 23.91997307 23.14181886 23.63812145 22.67769643 22.47923336 22.84808544 24.11988992 23.44766393 22.22768564 23.27003107 23.9632018 24.03263559 24.01408002 23.92478214 23.02851271 22.50532989 24.01085709 23.49692631 22.86085926 AMP 23.56723637 23.46126566 23.34955335 23.28941071 23.14805224 21.99511703 22.2538956 22.14780272 22.24983493 21.7183449 23.37331366 23.42083784 23.45830609 23.33694286 23.47945434 22.5322309 22.08366088 22.22023351 21.63198945 22.45935007 anserine 19.82578659 19.33934984 19.66583401 19.53668304 19.82202067 19.0087749 19.71761266 20.22169047 20.52506111 18.69910945 19.90144422 20.16963761 19.95397963 19.74245797 19.70246172 19.85526424 17.20505605 19.79502858 18.93042079 19.48787822 arginine 30.44572486 30.36058209 30.64232596 30.45381232 30.63550316 29.21353424 29.78093282 30.42551064 30.59761021 29.13676781 31.20710111 31.19014383 31.09701761 31.03608251 30.93607021 30.49300489 29.10572375 30.42184009 30.30551693 30.28780671 argininosuccinate 22.18224169 22.18756941 22.12035071 22.13468441 21.94912778 19.17434432 19.66858391 19.94059746 20.07670829 19.03214871 23.00685058 22.97802569 23.16006568 23.15748056 22.93065119 20.24273448 19.09112212 20.12941159 19.21984666 20.13489414 asparagine 27.19191613 27.14426387 27.10497109 27.13383403 27.0144369 24.89234238 25.45033717 25.71712829 25.83150727 24.8194808 27.35033705 27.3808662 27.41042676 27.40616579 27.37046617 26.23797137 25.04580432 26.11905915 25.64265126 26.00981446 aspartate 28.66956143 28.62186223 28.58516351 28.60827635 28.54572254 25.76039735 26.35975519 26.59762417 26.78923287 25.43821868 28.70066241 28.75170109 28.7957335 28.77950665 28.73046003 27.30286218 26.17412662 27.19423175 26.51434464 27.11894607 ATP 28.38569506 28.20828003 28.35020413 28.39692051 28.45084903 25.9105887 26.37344831 26.55161261 26.57701108 25.66016166 28.57805906 28.59893477 28.39846114 28.32886133 28.6233777 27.05158687 25.81260663 26.88066047 25.73634525 26.69808508 beta-alanine 27.37048197 27.33179464 27.2884801 27.28917924 27.0808598 25.52556578 25.92820573 26.04124548 25.99899499 25.35844988 27.45562432 27.47306692 27.51772154 27.52555762 27.4660463 26.34786638 25.41618999 26.31270698 25.42627183 26.17751081 betaine 29.24679678 29.11099838 29.13190976 29.14821881 28.95316068 28.88976636 29.42502431 29.7058766 29.78101728 28.77548304 28.98643011 29.04178076 28.97077298 28.96584763 28.90486227 30.01743227 28.64547826 29.99301918 29.07925067 29.77001178 biotin 21.61012987 21.41315851 21.8326335 21.57904125 21.68643328 20.3397799 21.27810739 22.19905171 22.60120681 20.6145694 21.51968087 21.41889052 20.89470079 20.80947416 20.64569968 22.4294505 20.22788357 22.38108853 22.15840821 22.10631888 Bis(2-ethylhexyl)adipate 25.64986454 25.35374487 25.3023811 25.1319708 25.43063049 19.48972156 21.436147 20.85585791 21.52051057 21.45888633 26.05596893 25.79825987 25.86528218 25.82804191 25.7564491 20.98460989 20.89828698 20.19155613 20.40250385 21.00344506 bis(2-ethylhexyl)phthalate 28.09809134 27.99436835 28.08297051 27.94427061 28.01013024 24.96614881 25.32854718 25.37978114 25.54108585 24.99147182 28.09159565 28.00483172 28.01427822 28.03951606 27.98065543 25.61152927 25.04896183 25.53730227 24.87891386 25.56833407 carnitine 29.02677567 28.95936943 28.85386923 28.91158009 28.65088614 28.38257125 29.00275182 29.12167924 29.15539264 28.28125155 29.30750376 29.38635771 29.43666278 29.42804043 29.38699001 29.20340351 27.74374085 29.061685 28.06224522 28.97823237 carnitine C12 20.43433364 20.62847256 20.19569451 20.43867874 19.96341591 20.27605081 20.34882905 20.34079843 20.2860993 19.97059281 19.87158487 19.7451011 19.92031608 19.25460359 19.33449369 19.75687854 19.37130387 19.71152518 18.77962678 19.5845555 carnitine C14 22.51086618 22.4221189 22.35253199 22.2573546 22.20772888 21.83554343 21.99180433 21.86972665 21.72365305 21.35951135 21.93855664 21.91347185 22.04959391 21.74990008 21.91168276 21.42533685 21.49843528 21.71113373 20.56127126 21.68250567 carnitine C14:1 21.57388953 21.41880751 21.51084093 21.24712285 21.02176533 21.57037489 21.31941035 21.45753103 21.26740896 21.07269287 20.43073179 20.06166742 19.88200121 19.62530788 19.57089386 20.75313526 21.00987482 21.05705784 20.01362149 21.03475561 carnitine C16 23.40423984 23.35462863 23.30857408 23.12952388 23.22728589 21.80797279 21.3261388 21.61094882 21.70128048 21.10978407 23.11962435 23.03059086 23.03003183 22.80569259 22.93638971 22.35346121 22.27635431 22.76540661 21.37989141 22.46888225 carnitine C16:1 22.22373106 21.99418204 22.10080868 21.80025027 21.54450008 21.17250104 20.63069239 20.77082509 20.83138897 20.64682726 21.31420688 21.28045116 21.46267628 21.15412169 21.25319704 21.19359947 21.30849851 21.6130249 20.34937614 21.8176591 carnitine C18 21.65279335 21.56369242 21.82002586 22.2299914 21.69113735 21.33032013 19.79237506 20.68144951 20.28282514 19.5071891 21.35402908 21.61376567 21.54111071 21.74372452 21.4284304 21.41761505 20.81085583 21.65356332 20.14779042 21.58426789 carnitine C18:1 23.24234365 23.15829805 23.16785661 23.12294901 22.90637372 21.27224909 21.2244728 21.53515972 21.20996774 20.82959198 22.70088353 22.61492124 22.36207141 22.46050439 22.55242731 22.36549136 22.04266256 22.60997217 21.36391741 22.47067843 carnitine C2 28.37771604 28.2500268 28.35867379 28.36279928 28.06080298 28.15516129 28.41607571 28.35037659 28.34753809 27.90218757 28.107573 28.17765999 28.26771252 28.15170169 28.1603446 27.70740032 26.82741079 27.65296413 26.61646395 27.46624765 carnitine C3 26.50660663 26.40611322 26.40137248 26.43028089 26.31638936 25.78339873 26.29243874 26.34960255 26.39320424 25.62740887 27.00831435 27.13263132 27.31477876 27.35490751 27.2389142 28.12213628 26.81531759 28.07576812 26.94013688 27.84181882 carnitine C4 26.11153927 26.09761203 26.02867449 26.07753878 25.81917456 23.85218388 24.34193604 24.52684487 24.6627729 23.66552399 26.45804348 26.50727483 26.52369557 26.56357817 26.47389912 24.58185416 23.49560419 24.62563891 23.74239331 24.38456841 carnitine C4-DC 21.7812979 21.81087933 21.60100913 21.72481618 21.35484764 21.62474037 22.06299884 22.21083171 22.19330888 21.39583528 21.12482443 21.26394748 21.26947966 21.21385812 21.27750575 22.16920659 20.94824483 22.10526526 21.28353138 21.8482102 carnitine C4-OH 21.94436331 21.7524129 21.82099377 21.84974354 21.54949028 20.47035515 21.0167361 21.12634023 21.24801911 20.17621248 22.20940316 22.18110113 22.36572813 22.31368127 22.26566127 20.83169233 19.73926797 20.90309484 19.93491028 20.61193546 carnitine C5 26.91812324 26.81110708 26.69452715 26.81590704 26.53074387 25.5983138 26.06280886 26.14017585 26.14617757 25.38946378 24.85699356 24.91145027 25.00420683 25.02576936 24.90398275 27.22033561 26.05913732 27.20833211 26.07466131 27.04068864 carnitine C6 22.5233515 22.45150522 22.44426649 22.46667491 22.17164942 22.96279191 22.47668563 22.68282516 22.54480612 22.06158819 22.02718218 21.98189873 22.08575001 22.0326132 22.09961986 21.7014745 21.444064 22.00139679 21.2866518 22.45074133 carnitine C8 20.29946801 20.29307372 20.2452496 19.87461416 19.78732867 20.37280282 20.10991778 20.31361152 20.17374542 19.70259093 19.49915767 19.38031648 19.16293744 19.26781538 19.26619617 18.8193357 19.75730968 19.25923712 18.29592643 19.49514648 carnosine 22.80941881 22.55868541 22.90784593 22.79972101 22.9746176 23.58264537 24.27999025 24.67585731 24.92511118 23.25823649 23.39291949 23.3427149 23.14850223 23.0464005 22.92792558 24.51620601 22.67289195 24.32308639 23.94585316 24.19579515 CDP 23.11713456 22.93472966 23.1745311 23.00886997 23.05355623 21.14363855 21.68002564 21.58964291 21.54004826 20.93553954 23.17425832 23.1520952 22.92030732 22.88992991 23.17056409 21.64863451 20.84709387 21.56739049 20.52013165 21.30690146 CDP-ethanolamine 21.5817512 21.41959239 21.34005361 21.44054251 21.07899613 20.56719333 21.02335222 21.11896236 20.97774278 20.36545435 20.08892442 20.25391618 20.3482873 20.31239193 20.30890279 21.63565717 20.47670044 21.52494093 20.50066527 21.51358423 choline 28.78149781 28.66726294 28.55630577 28.68549362 28.49914497 26.59297864 27.29583555 27.96648791 28.20530095 26.66546252 26.78608435 26.82713916 26.38279643 26.69113257 26.41516659 28.70439479 26.94090029 28.62796785 28.02196475 28.43766895 citicoline 22.98342919 22.86771031 22.74405853 22.77903135 22.6333012 19.8791994 20.02371132 20.37108522 20.26008296 19.57922383 23.14772394 23.10841405 23.23333409 23.16974446 23.10035758 21.21609163 19.86943287 21.2308271 20.06320852 20.97484655 citrate 30.70232162 30.59196854 30.66550278 30.50618851 30.58893599 29.25301771 29.55002643 30.1912844 30.34709458 29.32481676 30.89881385 30.8551116 30.65500753 30.6095095 30.7245738 30.19146564 29.0759951 30.2153207 29.41025087 29.54660695 citrulline 22.97976693 22.66535431 22.99933726 22.89451367 23.11122412 22.06663386 22.9850322 23.41403176 23.86911012 22.17479472 23.46955825 23.37276271 23.45328981 23.45442048 23.22217969 23.41276765 21.84671882 23.32448825 23.20436084 23.26384282 CMP 22.11057273 21.92471463 21.96259008 21.94601127 21.81532837 20.28550797 20.73460567 20.63072101 20.72784497 20.07444357 21.82856252 21.8849464 21.80893359 21.79806552 21.90192974 21.04494272 20.1632918 20.97469084 19.9463929 20.989544 CMP-N-Acetylneuraminate 22.91606318 22.75207145 22.84360017 22.74713111 22.72328045 21.07155616 21.54577951 21.53701628 21.58331578 20.62951091 23.01685926 23.04608944 23.02026675 22.99379728 23.02054267 22.09506223 20.91660224 21.86747215 20.67480609 21.97724715 Coenzyme A 20.76451684 20.61199582 20.87138496 20.77051661 20.72214054 18.93013303 19.07513745 19.56408805 19.13775493 18.72358225 20.40107028 20.20439823 20.05148229 20.21142926 20.31289482 19.78712951 18.71231477 20.04547127 18.53883247 19.39356761 coumarin 20.94989426 20.84227222 20.90891106 20.88391214 20.86237053 18.21814106 19.11979159 19.70616431 19.99544187 18.4435789 21.22205415 21.22338313 21.44777204 21.16953476 21.13905059 20.38162853 18.05195478 20.0206836 20.01172898 20.04239709 creatine 32.7941883 32.80807937 32.8204991 32.81128246 32.67444662 30.37396106 30.64951451 30.64266268 30.66162124 30.04257109 32.98889707 33.03967704 33.17391366 33.06298708 33.05794785 30.74710713 29.62970212 30.62887196 29.76845078 30.5250998 creatinine 28.2630511 28.1499701 28.40255955 28.2214564 28.27201004 26.91481077 27.6713203 28.28444409 28.602703 27.00890713 28.45874624 28.492311 28.366387 28.36391692 28.23094699 28.4921613 26.74841994 28.45455549 28.08223706 28.2439744 CTP 24.84255785 24.66377097 24.91537271 24.88133899 24.99646948 22.20874153 22.77410517 22.84068213 22.93323882 22.01692353 25.15118964 25.1244788 24.70018115 24.67740579 25.0817347 23.18889552 22.04272966 22.98123186 21.81938117 22.64470019 cyclic ADP-ribose 23.21932883 23.1641908 23.13998714 23.14654326 23.07080619 21.7168198 22.29240374 22.3420097 22.3139231 21.51707897 22.94379215 22.94628171 22.95073613 23.02929248 22.9774804 22.71058467 21.66347814 22.68288154 21.54847153 22.57534208 cyclic AMP 20.79084897 20.77453236 20.85816877 20.63898424 20.35227128 16.61675825 17.0720954 17.68799484 17.28739179 15.91318981 20.26988587 20.3341109 20.35764689 20.33268558 20.4798624 17.96159321 17.19939228 18.35649667 16.58560653 17.58743806 cystathionine 19.15091407 18.80145658 19.013223 19.04579243 18.82747796 16.38665891 17.4010137 17.81637405 18.08520071 16.5559739 18.94128224 18.97721927 18.8744961 18.89880749 19.00530567 17.6580094 14.14461104 17.44722559 17.18216302 17.29517811 cysteine-S-sulfate 18.97504654 18.59481067 19.63142168 18.97858218 19.75640248 20.6482071 21.4247122 21.96798719 22.12925302 20.87041948 19.24021284 19.28746501 18.62949623 17.98562587 17.74137498 22.55369942 20.47903641 22.18708403 22.40628274 22.28224366 cysteinylglycine 23.54399698 23.46590124 23.43750648 23.44772495 23.27392871 18.34053057 18.92694431 18.8357373 18.79325913 18.20236267 23.76349962 23.87622741 23.81964033 23.89250939 23.85328084 19.7233829 18.32724848 19.44367008 18.28150691 19.46857674 cystine 22.48527398 22.06690426 23.16328598 22.5680438 23.35509727 23.74649413 24.58226487 25.34936769 25.74312685 23.85104715 23.55446171 23.40847171 22.7683535 22.72515421 22.43724336 25.56980824 23.58378454 25.3557575 25.20363332 25.29264413 cytidine 20.45467373 20.11272514 20.4915477 20.24582989 20.48520928 19.44634172 20.03524988 20.75125652 21.03453903 19.35038731 21.15080088 21.0491518 20.86739497 20.73602496 20.72346416 21.00250085 19.41215378 20.93352802 20.50905034 20.77464804 cytosine 24.40345901 24.34613072 24.57435036 24.5879813 24.52515134 22.9120633 23.43670352 23.90284779 24.10717558 22.87400247 24.03826857 24.0133599 23.99532572 23.9715106 23.89919802 24.33698559 23.06035638 24.30526573 23.85437632 24.05654416 dATP 19.71573243 19.51623791 19.396077 19.70261813 19.43622805 16.11508684 16.73287193 15.60181988 16.25039947 15.41610757 19.79157182 20.03256198 19.7132684 19.44893586 19.99672104 17.62182524 13.81353025 16.41134167 15.09878885 16.73263173 dCTP 20.61385785 20.28240183 20.48892676 20.605095 20.66000801 18.02563383 18.33878999 18.71264774 18.73330991 17.91115307 21.03076808 21.02141909 20.87472493 20.71894743 21.04158858 19.31738096 17.82321788 19.32540598 18.13340166 19.23737396 deoxyadenosine 20.0461333 19.96791794 20.01357538 19.99632705 19.91760803 17.63598288 17.94645651 18.30327888 18.22127681 17.69456896 20.30542845 19.99478511 20.01553693 19.92785922 19.89760477 18.33423782 18.29161035 18.38775125 17.93004827 18.24514904 deoxycarnitine 24.8634221 24.74560885 24.67076253 24.75979868 24.51637394 23.98400968 24.49281913 24.58904495 24.52768765 23.83937272 24.75020217 24.81822705 24.9731235 24.91891396 24.88709062 24.86531787 23.58443387 24.77634839 23.71642653 24.57664744 deoxycytidine 23.03252121 22.89622016 23.08655028 23.11613613 23.19777899 21.90332141 22.54361018 22.87459585 23.04413357 21.83382935 22.74512885 22.75926498 22.80599323 22.72134563 22.62400495 23.04925983 21.60818624 22.98512251 22.22958413 22.75892517 deoxyuridine 16.64330263 16.3913664 17.36133102 17.26360406 17.66959275 18.93361467 19.67035224 20.41992129 20.7359878 19.20878014 17.28842637 16.95987014 16.4421326 16.95983945 16.56701116 19.4742714 17.68125948 19.41363714 19.46963072 19.13622474 dihydroorotate 21.72956194 21.53522559 21.65133273 21.42496283 21.62978662 21.48678672 21.81580617 22.20366142 22.0331482 21.22045524 22.43803638 22.42715493 22.13744826 22.12990689 22.122348 21.02041397 19.86667277 20.82987827 19.81598221 20.45035075 dihydroxyacetone phosphate 24.2838184 24.35620991 24.28600365 24.45742074 24.22251319 18.25874458 19.3318783 19.74204881 19.82806943 18.09707884 24.05553089 24.2325128 24.17448376 24.24534675 24.22599859 22.23523243 18.37915675 21.2681445 20.67870115 22.18777108 dTMP 20.63822434 20.57670939 20.60745086 20.62598114 20.29444211 15.98840381 16.82076975 16.58872968 16.78293742 15.65240341 19.09573597 19.16100348 19.16665156 19.01805557 19.10355352 16.68831956 15.77200781 16.17412224 15.76231908 16.11717689 dTTP 23.11183573 23.04233961 22.99756351 23.19590841 23.01844864 20.04758879 20.53501003 20.73064982 20.56134633 20.05047548 23.16525061 23.20293182 23.22220041 23.04868742 23.33364484 21.36345596 19.94755397 21.11949661 20.09321677 21.05403632 epsilon-(gamma-Glutamyl)lysine 19.73155985 19.58038839 19.60624792 19.63547793 19.57579123 16.85164666 17.25247469 17.45843861 17.57988167 16.18845416 20.54097964 20.56116858 20.66829784 20.58225566 20.58226226 18.6013289 17.27667205 18.10732261 17.20008144 18.66036871 erythritol 21.30011261 21.19026469 21.35769713 21.27415987 21.11429685 19.93830429 20.6455011 21.30835398 21.65731709 20.04968049 21.43785237 21.56545979 21.31056338 21.26184067 21.19920661 21.63872885 19.92086216 21.45381722 21.13182994 21.27983538 erythronate/threonate 25.14246583 25.03787197 24.98048521 25.00093546 24.74096054 25.25693037 25.81031485 26.03744602 25.96742205 25.24164811 25.05505716 25.2262995 25.2695354 25.1514128 25.08394751 26.31601017 24.63731782 26.03116289 25.71854677 26.03694064 FAD 21.4033624 21.43886681 21.20539751 21.17764165 21.12097303 19.61452567 19.74989764 19.73858184 19.53067357 19.16774868 21.18186261 21.4651553 21.27304058 21.29229225 21.30545452 20.2578337 19.33743139 19.90205497 19.36415483 19.84505803 folate 16.79035935 16.4697337 17.62496466 17.2046588 17.85747203 17.67846245 18.6316595 19.37673317 19.68850072 18.08144013 18.24451988 18.26893894 17.39247858 17.22920363 17.24932958 19.6536344 17.49219967 19.51631378 19.31886426 19.40792766 formiminoglutamate 19.24942108 19.20334162 19.98668985 19.77079796 19.66011289 19.50846886 20.26887971 21.20299473 21.50813945 19.70411488 20.00669745 19.89572849 19.62949425 19.29310131 19.30731958 21.352135 19.54863685 21.31645603 21.17593269 21.11866785 fructose 6-phosphate 23.20001516 23.19545294 23.04412162 23.09357522 22.82174717 19.69871379 20.49907581 20.46434807 20.39692965 19.64250396 23.2523806 23.40152529 23.39476651 23.40866908 23.41668157 22.47731373 20.15516083 21.55367363 21.00411022 22.14537048 fumarate 25.50291271 25.43439024 25.3606186 25.40662185 25.07215326 21.9159543 22.58513437 22.77706121 22.62550558 21.99427786 25.07945962 25.09247579 25.32089143 25.15219063 25.17708355 23.26850072 21.71809949 23.10845772 22.30574359 23.06796036 Gamma-Glutamylcysteine 20.61269864 20.72354637 20.54582214 20.46665499 20.12944739 15.35627349 14.43653706 13.78816211 14.43653706 13.34798108 20.49169081 20.43390718 20.76570136 20.79218089 20.87156007 16.35751175 13.46853918 16.35254183 14.51135429 16.04089984 Gamma-Glutamylglutamate 19.3503536 19.24032209 19.71063218 19.31223701 19.67917602 17.75460364 18.74722212 19.31497996 19.61757298 17.99778188 19.71896712 19.60382287 19.43215743 19.24799736 19.24651533 19.76919691 17.58480748 19.72439901 19.28235421 19.54828436 Gamma-Glutamylglycine 24.74027924 24.75885555 24.66591826 24.76765632 24.6191315 21.96494873 22.59030865 22.69421404 22.77825534 21.70686202 23.91359012 23.8491445 23.87907832 23.8557367 23.85392286 23.46492583 22.04281991 23.12666139 22.08735601 23.18827705 GDP 23.1372854 23.01055631 23.30840995 23.10350832 23.3253168 21.84777003 22.25410689 22.35465796 22.21505029 21.56776257 23.32561944 23.2334674 22.92443308 23.04369927 23.17992456 22.53212774 21.76809397 22.59443887 21.41145237 22.30795941 GDP-fucose 21.47560388 21.34236514 21.30292965 21.40914841 21.22363667 18.8590034 19.34842829 19.47224677 19.43436207 18.69978056 21.68954438 21.7006381 21.64471077 21.62197005 21.76468648 19.67748177 18.25640833 19.49569814 18.38168362 19.43519178 GDP-glucose 20.58130843 20.35574112 20.43597475 20.51334602 20.38053537 18.3969429 18.9332977 19.12284246 19.15366375 18.03698252 20.10986925 20.12053536 19.91805219 20.19584444 20.08105547 19.49781803 17.74957851 19.10516883 18.12727323 19.29777635 gluconate 28.37019075 28.28114674 28.17160087 28.22533194 27.97541721 26.032901 26.50563907 26.7212967 26.76364784 25.87316974 28.83152406 28.95371064 28.94940361 28.90286077 28.87312785 27.17791081 25.86200593 27.00419646 26.12521379 26.8437447 glucosamine 6-phosphate 22.59345468 22.52708724 22.54250277 22.53461639 22.47504182 19.60287926 19.9681309 20.05455621 20.23232129 19.12457618 22.09967649 22.20789096 22.18364521 22.14868819 22.1155278 20.37680334 19.29933009 19.99705834 18.94868127 20.44650112 glucose 23.7813011 23.46695158 24.38425402 23.90272644 24.39227851 24.0088696 24.44307289 25.05935179 25.35887008 24.15871922 24.65964441 24.63797987 24.03528737 23.94334681 23.6753432 25.63928923 24.39240029 25.54971139 25.84338704 25.48619944 glucose 6-phosphate 23.06543853 22.96523523 23.16038704 23.17082318 23.18709508 21.00120926 21.53861466 21.63625494 21.5718982 20.84533523 22.83572086 22.98897997 22.71735762 22.9139578 22.73657398 23.31774541 21.14846141 22.51705461 21.86857165 22.94905025 glucuronate 21.473762 21.35500653 21.36240952 21.40537504 21.2852235 19.28728967 19.79096953 20.34285058 20.56476179 19.61157455 21.45512181 21.51613683 21.56217222 21.55183979 21.5253685 21.03726983 19.94414655 20.83449211 20.76487772 20.84831814 glutamate 30.45551674 30.41905165 30.37219613 30.3918971 30.26404781 27.4311576 27.8757211 28.07176362 28.18625397 27.27538368 30.06558765 30.0631716 30.08586317 30.09352671 30.06027765 28.61968906 27.56537462 28.53902453 27.81558992 28.4198243 glutamine 30.89218633 30.73405862 30.82672677 30.78380272 30.7355494 28.56155846 29.30094422 29.86303008 30.10213742 28.60968799 31.36419679 31.37207067 31.34006181 31.3533925 31.30516761 29.80737861 28.11125395 29.69235343 29.35657519 29.58503045 glutathione reduced 31.18078552 31.11384485 31.04799286 31.09978985 30.86203277 26.53197414 27.11812638 27.14173322 27.22791965 26.37229193 31.41608902 31.47049403 31.48765587 31.47908339 31.49080012 27.86084297 26.72641595 27.60667455 26.49255057 27.56817961 glyceraldehyde 3-phosphate 23.54475173 23.43452334 23.45764992 23.35442615 23.14179549 22.79359726 23.29455817 23.33819561 23.21062127 22.6618555 23.12117823 23.04541957 23.17103876 22.95149145 23.04683295 22.60193915 21.46726386 22.49852237 21.55123708 22.43544683 glycerol 2-phosphate 25.04741458 24.89438112 24.8240789 24.88152352 24.78265735 22.60621552 23.06318524 23.08436783 23.0742314 22.45500178 23.4988114 23.4922938 23.53856448 23.68208438 23.5736208 24.05599068 23.18183253 23.98699488 23.0064523 23.92131268 glycerol 3-phosphate 23.42897662 23.36054114 23.2958199 23.39141255 23.19112529 20.68312461 21.9043088 22.00879997 22.18432419 20.78280453 22.78099163 22.80833986 22.80083862 22.74118641 22.79209795 23.41121106 20.34451056 22.25205041 21.82583993 23.06917004 glycerophosphocholine 31.68059582 31.51189244 31.51407574 31.53426316 31.42700783 28.8916546 29.57203628 29.88047271 29.96464374 28.65914993 30.27243415 30.29205278 30.27536297 30.34574539 30.27822315 31.07116459 29.5494817 30.98406716 29.88016925 30.8236814 glycerophospho-N-palmitoyl ethanolamine 21.64487429 21.65092058 21.60098623 21.5014346 21.62320265 19.16702147 19.10044175 19.38027533 19.35352831 18.77163168 22.35859401 22.52698877 22.48204998 22.45700092 22.4679712 20.02077534 19.3674834 19.75043188 19.01830184 20.08927778 glycerylphosphorylcholine 31.71421473 31.54540708 31.54241269 31.56461094 31.44983361 28.90005109 29.58176199 29.88736668 29.98049082 28.66577666 30.3021263 30.31448605 30.30482158 30.36808752 30.30377116 31.08101796 29.55601402 30.99743649 29.87961097 30.83665586 glycine 24.14741722 24.03191436 23.95139805 24.10197971 23.94490244 22.57272186 23.03581609 23.11175158 23.19891811 22.28209883 24.76875559 24.92156133 25.08632383 25.05228439 25.05513737 23.71708586 22.64575958 23.57003547 22.85798189 23.42603295 GMP 20.60651915 20.41834463 20.70162099 20.52111829 20.72291266 19.76006602 20.17712354 20.20305867 19.91230493 19.60262787 20.58011723 20.48638494 20.29741348 20.36020363 20.44891019 20.47767108 19.6857389 20.53866466 19.57888268 20.39238199 GTP 23.60213838 23.34681869 23.68924988 23.64356423 23.90573385 22.18890079 22.59381716 22.76196932 22.64641604 21.97503035 23.92794624 23.83672017 23.38305488 23.40270811 23.79213177 23.14714037 22.19212985 23.12629848 22.04935511 22.7407248 guanidinoacetate 24.66518412 24.59760917 24.56682649 24.55700988 24.58557339 26.85368891 27.28678812 27.3683046 27.43284947 26.6472131 21.7833205 21.8614689 21.74755592 21.84251186 21.70998434 27.98281013 26.89538978 27.93255818 27.04582622 27.75884396 hexitol 25.16507137 25.07945348 24.7111158 25.01673264 24.41004814 24.75162434 25.42252542 25.77192137 25.34713232 24.84754919 24.58726296 24.93133624 25.09620347 24.83061341 24.6602198 26.37077178 24.51795111 25.98881389 25.99816374 26.0744007 hexosamine 19.54215415 19.31870503 20.59757302 20.47846312 20.22584734 19.48813282 20.67176169 21.61306856 21.77621631 19.99650462 20.98724944 20.85371749 20.5254372 20.1933414 19.63302304 21.89901799 20.06986954 21.81039179 21.75093856 21.45480285 hexose bisphosphate 24.82138371 24.7585617 24.66898747 24.58144681 24.52734656 21.35789741 22.34791146 22.11878996 22.20692274 21.87495128 24.83062771 24.9125411 24.59865867 24.48877121 24.63833456 23.88614772 22.70710182 23.4396794 22.12442288 23.29954847 histidine 28.2230448 28.12029195 28.2617175 28.10208799 28.31114731 26.86367739 27.77502384 28.14975003 28.46374041 26.92658698 28.60558499 28.57288711 28.57962763 28.57161629 28.44376183 28.34810083 26.69665776 28.50252215 27.9951067 28.34243032 homoarginine 22.51630753 22.52797317 22.88095822 22.62065148 22.85884489 21.87771683 22.64488341 23.46522178 23.5988078 21.78507041 23.61821291 23.58261514 23.46498277 23.4113465 23.27927998 23.55387425 21.83069628 23.39910599 23.32376124 23.27377786 homocitrulline 21.47577402 21.32033797 21.40198736 21.2981338 21.36136837 19.51740123 20.3718766 21.08545574 21.41287368 19.69225074 21.63945212 21.49183482 21.4029594 21.49736841 21.46294372 21.43003105 19.36713775 21.36657072 20.85432001 21.11416093 hypotaurine 24.137323 24.04944495 23.99524011 24.08505566 23.87533757 22.36550378 22.80194511 23.00323851 22.91188116 22.17767019 22.55801471 22.66005532 22.54531833 22.5257834 22.51494853 23.64919318 22.32220888 23.55068547 22.4305648 23.4333885 hypoxanthine 19.58085513 19.50791536 19.65630395 19.92040415 22.52207761 22.26800508 22.62447816 23.00847665 23.26980251 22.04142811 18.34481526 18.67284972 18.58942151 18.27340326 18.40224144 22.16050402 20.15538273 21.91667189 21.4691682 21.80202723 IMP 19.28759264 19.43986442 19.15627505 19.2960918 19.0150881 18.37656478 18.77496841 18.70993706 18.83671709 18.12682106 18.59449801 18.36345453 18.62445015 18.59417763 18.46160334 19.79350931 16.72423787 18.70308364 18.34779088 19.50577858 Indole-3-acetate 24.70931779 24.4083832 25.22848029 24.63973867 25.13116704 24.67093898 25.54620656 26.23707988 26.61507759 24.91012914 25.45728733 25.3596995 24.7530394 24.76052637 24.49258692 26.33972597 24.57446804 26.26781449 26.26755999 26.02053439 Indole-3-acrylate 26.19443904 26.01871826 26.13855196 26.03783267 26.05731527 23.71933449 24.42041342 25.04367349 25.34605575 23.76790652 26.43932818 26.45248291 26.3798192 26.34970758 26.27433029 25.41347014 23.66600914 25.34529649 24.81880183 25.15212939 Indole-3-aldehyde 19.1295386 19.11802035 19.24449635 19.10565865 19.2180465 16.60174816 17.31074117 17.89484397 18.23761311 16.21048065 19.52300042 19.52742362 19.48747136 19.43598648 19.37990462 18.65434313 16.28312598 18.41214036 18.04343902 18.21120169 inosine 21.21246606 21.21196066 21.24483679 21.49780948 21.40019185 20.69018963 20.69167656 21.19496604 21.23918809 20.31441402 19.95941993 20.06440174 19.87705951 19.82240591 19.92313403 22.02795628 19.44270037 21.62755006 20.87011633 21.41799273 inositol 25.11323816 24.94642869 24.89599921 24.95160607 24.92124196 24.17070269 24.59660188 24.9205525 25.03071194 24.296618 25.79756055 25.85583831 26.12917633 26.05483896 25.96053527 25.72127716 24.50479418 25.18230207 25.63855639 25.72629274 isoleucine 29.49553099 29.34623189 29.46527612 29.38557328 29.28492283 27.50380113 28.16144114 28.78556888 29.03464776 27.60476994 29.52328791 29.58122707 29.46658323 29.44708074 29.37721713 28.77419144 27.15087873 28.73148482 28.41532072 28.52291254 ketoleucine 22.08188494 22.08334935 22.3931085 22.34082337 22.37823705 21.09577203 21.91115732 22.95194212 22.99728091 21.40075608 24.75497014 24.8090556 24.58663307 24.59753903 24.46851978 23.75570864 21.66388028 23.62419548 23.73839999 23.46050039 ketovaline 18.97074991 19.13885263 19.63964295 20.17677745 19.90792348 18.66186838 19.35563407 19.61094598 19.68182003 18.5412409 21.70220304 21.6964591 21.63663252 21.71830134 21.37594905 20.50070854 19.40284205 20.55558175 19.2692557 20.16124361 kynurenate 16.92099439 16.31408163 18.2307526 17.59192327 17.70648291 18.35314896 18.6179696 19.50400107 20.06543805 18.28601346 18.25995084 18.33378181 17.94969152 17.37791891 17.18628039 19.77444004 18.39027554 19.80707785 19.55412742 19.78363857 kynurenine 22.12830108 22.05870716 22.18351693 22.10756691 22.13971281 20.25808974 20.89781642 21.46281217 21.72795472 20.2539491 22.6906986 22.65258184 22.61740973 22.48416621 22.48645959 21.65493275 20.10353365 21.60048951 21.03433036 21.4907904 lactate 29.01689157 28.93306294 29.22193791 29.20391471 29.05379842 29.18908546 29.9538272 30.61613288 30.92277931 29.27510311 28.87397697 28.87384841 28.81903295 28.78160228 28.58765164 30.36669326 28.48180428 30.27662732 29.91183107 30.03291502 leucine 29.57834043 29.38096088 29.55818971 29.4394098 29.48858964 27.41754078 28.1981567 28.76678873 29.14399211 27.5041131 29.61163426 29.58868749 29.55744697 29.53089587 29.44162157 28.839728 27.11660925 28.81460489 28.38634758 28.59016684 lysine 24.24395669 24.00439225 24.46287668 24.16938962 24.60971034 23.09551069 23.76934495 24.64489323 24.91658282 23.03093952 25.25666299 25.22741087 24.99759414 24.90399151 24.69885319 24.9980339 22.98689417 24.92158544 24.67436904 24.74101178 malate 29.7427938 29.70032153 29.58595132 29.65639886 29.32552932 26.28123019 26.95670657 27.03524216 26.99375925 26.22654166 29.29568615 29.35358921 29.5871772 29.44203638 29.44962665 27.6276752 26.03849706 27.35195399 26.71884949 27.4365828 methionine 24.45218121 24.27739662 24.38115621 24.30977418 24.12526017 22.12075027 22.70801535 23.37907188 23.73637967 22.17978933 24.69588305 24.76328354 24.63801998 24.63337017 24.58382676 23.76569409 22.03929199 23.70088629 23.29438956 23.50014385 methionine sulfone 22.02186742 21.86551843 21.84887732 21.84785752 21.6745548 20.15517344 20.66328998 21.13775199 21.44898142 20.11832112 22.36145446 22.41892548 22.43360073 22.39743507 22.29028126 21.4925506 19.92926888 21.37016131 20.8944952 21.25577204 methionine sulfoxide 23.11331662 23.1021356 22.52313063 22.70581425 22.74769424 22.00933664 22.80938676 22.44949955 21.76868272 22.1737299 22.94707099 23.41735573 23.9801072 23.64152121 23.58474734 23.42965805 21.66478745 22.74531477 22.77896636 22.96427211 methylhistidine 26.63025448 26.46872295 26.58796344 26.5047642 26.42188799 24.82314015 25.52483385 26.19183401 26.47176864 24.80719577 27.05619669 27.07032245 27.05432093 26.99431472 26.8927411 26.50476004 24.64075302 26.40232953 26.04677699 26.21912948 methylmalonate 21.45329486 21.10542673 21.1923914 21.09616856 20.40200856 13.38675159 13.38675159 13.38675159 13.38675159 13.38675159 21.20440965 21.30195342 21.84453037 21.72273491 21.64147295 20.48551033 19.62654284 20.15697269 19.40296549 19.56046477 N,N-dimethylarginine 23.62009608 23.35903353 23.77425711 23.52690088 23.81493842 23.37028168 24.17133705 24.74850831 25.05256447 23.48591609 24.37756709 24.40147035 24.27964951 24.23767831 24.09737747 25.21345743 23.43295886 25.14454382 24.80702163 24.96165002 N2-acetylornithine 24.05570386 23.91719881 23.31275573 23.68244053 22.88252865 21.97747542 22.71668316 23.36871971 22.97371724 21.99270616 23.75584607 24.20173556 24.35742068 24.21570687 24.16461413 23.6922822 21.89354381 23.63067068 23.16143977 23.30484943 N2-gamma-glutamylglutamine 22.25201427 22.24790391 22.05029647 22.16127431 21.849139 18.85595401 19.32371102 19.34714947 19.61862719 18.45531177 20.4865734 20.5069557 20.74436365 20.75389229 20.55068174 20.75073746 19.32464814 20.62771241 19.37924618 20.63848397 N6,N6,N6-trimethyllysine 23.88071966 23.68459812 23.96716771 23.78633207 23.87069776 23.05572076 23.80239202 24.3938809 24.66577881 23.11190239 24.65361341 24.67745709 24.56686361 24.53449169 24.44053248 24.72062125 22.99034599 24.64565423 24.23917186 24.49210526 N6-methyllysine 25.58824422 25.57175317 25.44121146 25.43939914 25.24387522 23.71537833 24.21133904 24.31996181 24.26559397 23.45115375 25.5438042 25.59831517 25.76687845 25.71687664 25.65445269 24.55838873 23.31237084 24.46661869 23.56000034 24.47680703 N-acetylanthranilic acid 25.66226365 25.56035937 25.65129078 25.656105 25.44215517 23.71513604 24.27119351 24.90344297 25.15819493 23.70635491 25.07072106 25.11777905 24.9617812 24.93249472 24.88716383 25.06985764 23.44822766 25.00777419 24.73199506 24.79573148 N-acetylasparagine 22.92112362 22.77812727 22.73625834 22.74908244 22.52771728 20.96219214 21.4523107 21.48902275 21.59190038 20.68480825 23.30505896 23.36055793 23.40103752 23.36553828 23.31777956 21.58566823 20.46348796 21.52669359 20.3929454 21.33798218 N-acetylaspartate 28.33841092 28.33957972 28.31010807 28.35374866 28.11445586 27.03023573 27.69170516 27.82195022 27.95124337 26.60718193 25.67058799 25.7262352 25.76934695 25.72359782 25.74209585 28.40673184 26.90549002 28.33152857 26.96688738 28.18964515 N-acetylaspartylglutamate 17.40945129 17.15832889 17.69389521 17.04284971 16.7098065 17.96872085 18.37878648 18.46098515 18.74754406 17.7008405 16.63048602 17.52538743 17.33343378 17.35424635 17.09483061 18.23339852 16.49387968 18.09058352 17.013814 17.77508618 N-acetylglutamate 23.26444261 23.27747201 23.25917978 23.33037509 23.10774353 21.62712308 22.32561303 22.47013996 22.52188578 21.28840148 22.49154564 22.44117086 22.42447227 22.52763798 22.48323715 22.64701088 21.18363822 22.52372806 21.22667933 22.37448756 N-acetylglutamine 22.7692801 22.57975906 22.58377944 22.57435828 22.33069883 21.31758399 21.91879005 22.21392297 22.22993674 21.20823212 23.12788952 23.13866395 23.16968639 23.1430561 23.07018798 21.28805345 20.06265884 21.24391565 20.2218316 21.02161926 N-acetylhistidine 24.46382171 24.13780955 24.99500588 24.51578957 24.9315621 24.57931761 25.39890992 26.21135536 26.59212787 24.72977577 25.18172842 25.09049955 24.43582989 24.28469394 23.96831872 26.39392243 24.43072651 26.37592893 26.15337154 26.11915004 N-acetylmethionine 22.27219301 22.04071706 22.06312494 21.99234069 21.76743637 17.1591444 18.61249955 17.51534941 17.59466412 16.04112002 22.52341275 22.69828414 22.56121607 22.68868049 22.55962421 18.49548927 16.47423005 17.64264396 16.48862016 17.52039757 N-acetylneuraminate 22.66721661 22.48685361 22.672372 22.5564897 22.6932482 20.76608258 21.31458678 21.93974117 22.17849028 20.59597248 22.68483268 22.77901843 22.5921708 22.57532011 22.50236933 22.96121209 21.68086285 22.57014853 22.23244424 22.78576542 N-acetylputrescine 22.83281189 22.81126489 22.7841191 22.91156222 22.50303233 19.4544866 20.13776854 20.10224553 20.24949906 19.68083775 24.47905777 24.53038486 24.55123823 24.464355 24.53898273 13.38675159 13.38675159 13.38675159 13.38675159 13.38675159 N-acetylserine 24.90621882 24.82634754 24.78991946 24.82500856 24.94237475 22.45999951 23.03017841 23.16508075 23.24494023 22.32190983 25.19477379 25.31520365 25.31019896 25.30057556 25.27117429 23.36455677 22.25358489 23.19568176 22.47160688 23.10822677 NAD 26.74647987 26.74035597 26.6931923 26.72224121 26.59960753 25.11562514 25.70800611 25.76567876 25.78406053 24.9643911 26.52209609 26.55720981 26.62805704 26.60260025 26.57854904 26.16783124 25.05986455 26.1273291 24.94588492 25.9751216 NADH 22.58085583 21.31391227 21.06463675 20.10133198 18.34974764 21.04242817 21.85698928 22.09034008 22.08785318 20.96498805 19.84361633 17.24276842 17.92663703 16.65101802 17.11454634 22.17882112 20.34744418 20.69405483 21.29159018 22.17393389 NADP 21.08072884 20.99582887 21.12563418 21.02999898 21.3037267 18.04938125 18.22475867 18.4230861 18.01063601 17.933275 21.26656303 21.3772559 21.2203379 21.20497911 21.41820627 19.00403259 17.99037195 19.11267312 17.84966426 18.99657423 NADPH 21.46099219 21.12271097 21.38709127 21.44814729 21.15523761 18.92702861 19.60206389 19.67781325 19.73267924 18.85421557 21.67349695 21.63311414 21.44273831 21.37341331 21.70080502 20.1836184 18.87410747 19.87791139 18.87278428 19.99036845 N-carbamoylaspartate 23.53019432 23.60943762 23.46823881 23.44189652 23.26131368 22.00459844 22.62460966 22.41435848 22.38727808 21.88271151 23.47984792 23.45379006 23.67976214 23.5520727 23.48376714 21.4398055 20.34667985 21.1629241 20.34218257 21.3201249 N-formylmethionine 21.32425959 21.41464364 21.21236932 21.3344623 21.01976491 15.76259208 19.400608 18.81640587 19.05058758 15.67124619 22.22091073 22.3917242 22.16983687 22.36829272 22.17864733 19.05164586 17.07577741 19.37788213 18.78926961 19.53991654 nicotinamide 23.60977831 23.31192246 24.29122967 23.77647746 24.26696016 24.00561612 24.45712439 25.17665644 25.45667395 23.93590024 24.30858016 24.29493424 23.81908629 23.83417798 23.59930172 25.39873517 23.90327831 25.6662124 25.17623157 25.01382315 nicotinamide riboside 20.76335086 20.61478449 20.58100086 20.59592915 20.46166599 20.89501691 21.41403239 21.64102262 21.66416558 20.73769514 21.02590004 21.08434936 21.1548827 21.06523755 21.01534692 20.92233 19.64313034 20.82472021 20.01730668 20.71134035 Oleoyl-L-a-lysophosphatidic acid 21.63620871 21.63774857 21.73596157 21.48203341 21.66240132 18.79391364 18.99810884 19.14711641 19.19530268 18.96880752 21.47361864 21.57312582 21.62430845 21.59072893 21.45045077 19.10036403 18.36310573 19.07942387 18.49625763 19.20553416 ophthalmate 25.37886632 25.30208584 25.27348522 25.31533427 25.13977679 22.21188137 22.84542866 23.07287714 23.15511667 21.92441687 23.82768111 23.94238335 23.89308516 23.79762462 23.85607969 23.80173424 22.16692605 23.62524362 22.30556087 23.43630116 ornithine 26.06065684 25.89020591 26.22035969 25.99061997 26.70308648 26.7463861 27.28888646 27.86150718 28.06984587 26.67544504 26.87268896 26.83869347 26.75518785 26.67097973 26.53580073 28.1519264 26.72028315 28.08942134 27.94925223 27.94826247 orotate 20.86015074 20.76926213 20.88019476 20.95403115 21.14727561 22.3735953 22.27015942 22.88234903 22.61317366 22.18439459 21.88599097 22.14354696 21.66563172 21.94518773 21.93065451 22.04165803 20.80320892 22.188892 21.23701915 21.38636617 orotidine 23.0277288 23.01607908 22.63832468 22.77840234 22.36066305 22.66143782 23.19500625 23.13035145 22.89088493 22.57053087 22.13319954 22.3980627 22.70463761 22.49641234 22.51016444 21.8660817 20.09985573 21.31872032 20.8029422 21.49008282 oxidized glutathione 22.63976164 22.57364616 22.37665132 22.54328713 22.33066984 17.08010793 17.72481299 17.13451537 17.31660168 16.56427865 22.83709885 22.9713455 22.98375332 22.90610323 22.91904354 18.46474121 17.26733235 18.39123143 17.04690463 18.31822298 palmitoyl sphingomyelin 29.19991533 29.33126529 28.76195798 29.27052051 28.68934273 28.25368962 28.64516366 28.64287725 28.54202275 28.23422166 28.91463426 29.16291926 29.36495764 29.22187345 29.30418441 29.18140504 28.40113228 29.05526377 28.42569666 29.01532409 pantothenate 28.17332745 28.18714371 28.04868108 28.17179127 27.81035081 24.67347422 25.32508857 25.78785625 26.03102973 24.6300366 27.03079831 27.15189399 27.04509543 27.03372279 27.05315469 26.40516955 24.83531854 26.3224648 25.73758033 26.13916864 p-Cresol sulfate 20.88114678 20.40303362 21.24949863 20.93992667 21.26360178 20.60940323 21.53550968 22.30555186 22.70395235 20.70694993 21.64345396 21.5841957 20.98449305 20.77398131 20.62955333 22.55087026 20.36504396 22.50810206 22.4490998 22.26050406 Penicillin G 27.1704336 26.84624026 27.69653326 27.17755328 27.65405859 27.01166347 27.96583986 28.63182792 29.0349611 27.38344822 27.96012721 27.91692345 27.29753958 27.24900349 26.95736933 28.76691871 27.01428774 28.63261955 28.71056718 28.39004461 pentitol 21.43423329 21.40316253 21.3332072 21.45258954 21.04177871 19.83869462 20.30976047 20.79001029 21.03103655 19.86545247 21.65588173 21.82945113 21.86904848 21.77056906 21.823581 20.96456459 19.43328338 20.84605604 21.49854547 20.75618476 pentose phosphates 23.50133223 23.42919951 23.36918149 23.43134762 23.10807111 19.56705774 20.4358303 20.53024988 20.66930364 19.34657537 24.00516508 24.01753938 24.05755907 23.90697075 23.97892393 21.71573654 18.84177568 20.65256221 19.95149776 21.27931835 phenylacetylglycine 22.28677815 21.96454632 22.17728478 22.23755019 22.20682535 22.49134228 22.92244822 23.56362755 23.77189874 22.21970651 21.65234442 21.74122147 21.38276036 21.45793872 21.25507221 23.51783837 21.957105 23.47977708 23.1765446 23.25546612 phenylalanine 28.27591307 28.1183815 28.23537922 28.17271537 28.21009236 25.86436887 26.60454017 27.18288623 27.50073298 25.89914658 28.51953567 28.55196269 28.50067084 28.45810916 28.3823477 27.5362826 25.82035562 27.46745005 26.97456589 27.27642052 phenylalanylproline 21.25727463 21.46670737 21.38058404 21.43502893 21.32226129 18.97055943 19.24768734 19.58554362 19.76804605 19.04862699 21.95344902 22.02828061 21.8788235 21.93861914 21.8813152 19.65768402 18.62745241 19.70312078 18.50036152 19.74451905 phosphocreatine 28.7832388 28.73891651 28.65686632 28.72166815 28.52725928 26.21151711 26.71060715 26.84851078 26.88302308 26.05972695 28.81634485 28.88979028 28.86029635 28.84012443 28.86402999 26.91176228 25.87143528 26.76460844 25.85278258 26.73582212 phosphoenolpyruvate 23.34525187 23.43638097 23.30301559 23.37880253 23.10380504 18.69492627 19.92638084 19.74401588 20.37640728 18.77111077 23.17785407 23.33492384 23.47175206 23.45562496 23.46349021 21.05924854 19.32477807 20.77879226 19.93106956 21.32022809 phosphoethanolamine 22.5083465 22.29326999 22.15052209 22.25698729 21.99921334 22.58293274 23.04738057 23.10476847 23.14415244 22.40157336 20.93953013 20.82875461 20.9416006 20.80624162 20.87966463 24.5541895 23.44933711 24.45046272 23.45193441 24.36199839 phosphorylcholine 34.49655734 34.47479936 34.44124515 34.49366097 34.29270128 29.47117762 30.1283863 30.29151359 30.3366522 29.20197138 34.08617263 34.13885082 34.10400442 34.10564625 34.11895409 31.26374153 29.59214347 31.16744348 29.67924222 30.92065546 proline 32.26484953 32.19486132 32.20915473 32.19992763 32.04526039 30.58075393 31.05322711 31.30530239 31.40246553 30.50978977 32.71023774 32.79736249 32.75212921 32.73851231 32.73012271 31.33102185 30.17093366 31.30650602 30.67853457 31.12036959 pseudouridine 21.74353763 21.43587321 22.23669172 21.96423322 22.3287081 21.89107077 22.51322668 23.22468731 23.60005052 21.97095456 22.54856625 22.55406617 22.23470929 22.20267906 21.99865646 23.47430543 21.72192781 23.40015409 23.28408895 23.19903992 pyridoxal 20.49318891 20.74402694 21.19336827 20.50213029 20.75492353 20.30440943 21.32375767 22.05586424 22.49357827 20.70920272 20.36471258 20.4422358 20.11599068 20.5305702 19.85912629 22.49920725 20.60686976 22.35836277 22.26306783 22.20065398 pyridoxine 26.17476382 25.97443791 26.32155019 26.14068394 26.15443876 24.93571276 25.74918803 26.54974464 26.90666502 25.0620099 26.06563873 26.06252929 25.78109205 25.68793686 25.57310864 26.6538374 24.69166331 26.64070304 26.29450901 26.41486514 pyroglutamate 28.98809655 28.8697123 29.13408612 29.03262508 29.23271064 28.31574425 28.94997864 29.45432162 29.74053192 28.35404738 29.12275961 29.114837 28.94720458 28.89824698 28.80382274 29.63915428 28.09894159 29.56508568 29.30308529 29.37289625 pyruvate 23.97804573 23.77369683 24.16771026 24.13788524 24.10982404 23.0266448 23.78360829 24.48501406 24.68083147 23.14673879 24.41887764 24.44897284 24.26501929 24.35229349 24.16550952 25.27559084 23.50910664 25.25635802 24.65139959 24.93577348 riboflavin 26.50535193 26.4045569 26.399942 26.42844492 26.31459988 25.78109075 26.29054996 26.34769185 26.39202293 25.62523701 27.00655745 27.13104499 27.31332995 27.35357892 27.23767014 28.12125192 26.81374158 28.0744866 26.9374132 27.84035023 ribothymidine 22.47638182 22.32515039 22.66842314 22.56034211 22.75183157 21.35105803 22.46874445 23.2678698 23.66866719 21.39823806 22.58150848 22.66695256 22.46624807 22.32872025 22.17377822 23.65312351 21.02987561 23.45989666 23.25414286 23.19927395 S-(2-succinyl)cysteine 18.82310212 18.67379945 18.54739789 18.71665789 18.51682317 16.58465617 17.36680289 17.44714555 17.48439384 16.57655149 19.44496809 19.58904265 19.67766764 19.66289793 19.53913522 18.11261659 16.61776145 17.7709475 17.73225467 18.17639242 S-adenosylhomocysteine 22.61247778 22.54587461 22.4467581 22.33978498 22.22202052 20.26421642 20.55665271 20.83693105 20.76742429 19.96009535 22.33407249 22.36481363 22.29711191 22.18782565 22.33377343 20.5544693 19.80549364 20.88873935 19.72346349 20.48266047 S-adenosylmethionine 27.13684567 27.12904223 27.17475919 26.96984668 27.04660219 25.19033467 25.74815967 25.79538297 25.962432 24.95618322 27.11312331 27.05604135 27.09558333 27.16413935 27.08049688 26.05504107 24.92704189 25.88439602 24.92656618 25.75500662 sarcosine 22.87698266 22.81701504 22.82532241 22.80541993 22.65628248 21.54324619 21.87699917 22.13093807 22.23142433 21.4455061 22.94061512 22.96577844 22.92621826 22.93006416 22.93141367 22.02033613 21.04206751 21.92533501 21.31953126 21.68791207 sedoheptulose 7-phosphate 22.15192354 22.19207647 22.04024379 22.07867317 21.91746451 19.68631701 20.40722335 20.28253315 20.2318992 19.53624839 21.63129296 21.72174816 21.82533511 21.80689887 21.74863025 20.28835081 18.3190073 19.57086337 18.57002144 20.06609465 serine 24.73193401 24.71525033 24.71900939 24.75200301 24.93452244 22.39133291 23.47207303 23.42658499 23.69654268 22.35750102 25.40017097 25.42410377 25.317413 25.37987776 25.2437909 23.93896806 22.5035761 23.84353063 23.48210877 23.71663919 sphinganine 24.24636303 24.26178347 24.08374027 24.14428102 24.03007447 21.98074707 22.28056855 22.31399442 22.16299614 21.90473777 23.10007948 23.16902014 23.22502931 23.1733961 23.20206624 22.299835 21.38631163 22.16797518 21.03851736 22.11098846 sphingosine 26.22913157 26.22522189 26.10256144 26.12381332 25.98902288 23.00675321 23.49199484 23.56464489 23.47881903 22.86106938 25.29734341 25.38096118 25.51141537 25.50273359 25.46405671 23.47933181 22.57257438 23.31476193 22.29265912 24.1834061 succinate 23.44231202 23.39595022 23.66007023 23.66598437 23.57330709 21.95179866 23.22050114 23.259958 23.54701436 22.09796312 23.38594012 23.54081696 23.33788869 23.42447134 23.23852065 23.38652268 21.68400557 23.21050718 23.1034972 23.0666392 targinine 19.35604788 19.24134886 19.43545358 19.34901985 20.40890346 19.58360115 20.41395911 21.00247615 21.23283964 19.5983673 20.33265428 20.26930807 20.20499196 20.13797382 19.98365306 21.3424031 19.47574299 21.35813087 21.00791496 21.13217962 taurine 28.70455643 28.60903328 28.74946457 28.64308976 28.6261661 27.70273345 28.1031661 28.35812294 28.43652671 27.59759287 29.03740819 29.07308394 28.97155941 28.94682629 28.85699466 28.87046778 27.77883408 28.79568523 28.30394697 28.73751344 thiamine 22.58955676 22.17207194 23.23905284 22.62037219 23.17876652 22.88318121 23.74284579 24.4234973 24.74023766 23.09718607 23.78001482 23.71943596 23.11206503 23.08645054 22.76585178 24.69296461 22.7160318 24.61536754 24.41234026 24.46588878 threonine 27.32594797 27.13427847 27.25815383 27.17895665 27.17695397 24.87415667 25.60275301 26.06409202 26.38216591 24.85323537 27.85786942 27.89885875 27.85439345 27.80391413 27.73999752 26.52667581 24.89509702 26.50041278 25.85736147 26.24879952 tryptophan 26.17568764 25.9888106 26.1093322 26.03920234 26.03836777 23.69895199 24.40262192 25.02820676 25.32895451 23.73449724 26.39406938 26.43647423 26.3725145 26.31549159 26.25419599 25.3992569 23.64376755 25.31120601 24.80448833 25.12423181 tyrosine 27.1109208 26.97077051 27.02751228 26.92458955 27.01953561 24.5988195 25.38396977 25.91545705 26.12860065 24.73752158 27.34403111 27.38440723 27.44808769 27.34703852 27.27048427 26.49331479 24.45227081 26.25619491 26.22331736 26.17495369 UDP 25.97836585 25.89424954 25.91629946 25.85264551 25.87377447 23.75076939 24.11204737 24.11742027 24.13759144 23.3868354 25.87905724 25.88946622 25.79832799 25.7381465 25.93867197 24.2584369 23.4220417 24.13245924 23.06970506 23.98359053 UDP-glucose 28.06531076 28.01156519 27.91506607 28.03212654 27.78090549 24.16156597 24.7602132 24.76015446 24.68760967 23.97759745 27.90424746 28.02598908 28.09802036 28.04601519 28.10426305 25.3335687 23.80711048 25.0036846 24.04084549 25.14239126 UDP-glucuronate 25.02329256 24.69725337 24.99742394 25.09774685 25.00266924 20.60188876 20.91777424 21.17085691 21.09499179 20.35515515 25.96626305 25.9537475 25.64121921 25.53654651 25.95765476 21.80782924 20.83473994 21.62989724 20.51033535 21.54135512 UDP-N-acetylglucosamine 27.8851952 27.82539375 27.71049641 27.81720122 27.6249694 24.79539796 25.42183545 25.4950027 25.50346341 24.43997205 27.73425093 27.78833561 27.83168863 27.78106453 27.83351669 25.90110776 24.26664134 25.53520955 24.26471956 25.5830021 UMP 22.06227267 22.04294225 21.92608868 21.99711324 21.8303395 20.56928105 20.77126176 20.6425834 20.61264051 20.23691577 21.83865308 21.89135981 21.96924751 21.8368711 21.9683697 21.12407337 20.52319531 20.90649738 20.09658019 20.98807936 uracil 20.29743619 20.108014 20.63426871 20.4731285 20.51612774 20.5227804 21.18149543 21.84232251 22.27589745 20.65067475 20.54011628 20.43073038 20.42371725 20.23481246 20.09159735 21.65885805 19.84842089 21.52685734 21.28712066 21.34175638 uric acid 24.46940748 24.45345822 23.89857093 24.21149934 23.59888285 24.64364625 25.43169175 25.60901546 25.16425825 24.89990571 25.41344685 25.85889739 26.46051661 26.12932721 26.10566964 26.9510514 25.05825048 26.514422 26.69817542 26.72998769 uridine 18.94712722 18.85802023 19.13999468 19.08387658 19.80708438 17.81130865 18.13218478 18.37396772 18.72972909 17.64726041 19.60820144 19.71129793 19.33495046 19.32797241 19.17709729 18.95368529 18.12860013 18.76850163 18.75916195 18.73772014 UTP 27.01976756 26.86724864 26.94133885 27.0481314 27.01114315 24.0526125 24.51433253 24.6933776 24.76142419 23.83805655 27.15697108 27.20477276 26.94262432 26.90459774 27.23172739 25.12702117 23.88340251 24.94186059 23.73149269 24.68522032 valine 27.85026309 27.69449679 27.82088527 27.7536017 27.77601772 25.82616245 26.51128693 27.02897915 27.32632535 25.90299327 27.9559719 27.9451241 27.88399126 27.83876607 27.75308404 27.31489945 25.74384536 27.28271512 26.90302731 27.04815382 xanthine 23.83328115 23.69144207 24.03954633 23.97476217 24.28827456 22.76618809 23.33206878 23.96892739 24.31341678 22.79336018 22.83343572 22.81941122 22.30730498 22.30910136 22.05407287 23.13101261 21.4764272 23.05856914 22.81316668 22.83889889 xanthosine 19.6511229 19.70328926 19.33084825 19.51695117 18.94421644 18.13006727 18.53135354 18.5555653 18.05383161 17.77798653 18.6074155 18.79300032 19.04833379 18.60545476 18.81085469 19.09598521 16.55198688 18.603068 18.45399769 18.68104615 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Standardized name Formula Exact mass Super class Main class Sub class Pubchem CID CHEBI_ID HMDB_ID LM_ID KEGG_ID INCHI_KEY REFMET_ID valine-d8 - - - - - - - - 1,5-naphthalenediamine 1,5-Naphthalenediamine C10H10N2 158.0844 Benzenoids Naphthalenes Naphthalenes 16720 53003 HMDB0244231 KQSABULTKYLFEV-UHFFFAOYSA-N RM0005492 1-aminocyclopropanecarboxylate 1-Aminocyclopropanecarboxylic acid C4H7NO2 101.0477 Organic acids Amino acids and peptides Amino acids 535 18053 HMDB0036458 C01234 PAJPWUMXBYXFCZ-UHFFFAOYSA-N RM0136686 1-methyladenosine 1-Methyladenosine C11H15N5O4 281.1124 Nucleic acids Purines Purine ribonucleosides 27476 16020 HMDB0003331 C02494 GFYLSDSUCHVORB-IOSLPCCCSA-N RM0156409 1-methylnicotinamide 1-Methyl nicotinamide C7H9N2O 137.0715 Alkaloids Pyridine alkaloids Nicotinic acid alkaloids 457 16797 HMDB0000699 C02918 LDHMAVIPBRSVRG-UHFFFAOYSA-O RM0030166 2/3-phosphoglycerate Phosphoglyceric acid C3H7O7P 185.9929 Organic acids Short-chain acids Short-chain acids RM0013474 2-furoic acid 2-Furoic acid C5H4O3 112.0160 Organoheterocyclic compounds Furoic acids Furoic acid derivatives 6919 30845 HMDB0000617 C01546 SMNDYUVBFMFKNZ-UHFFFAOYSA-N RM0118189 2-hydroxyglutarate 2-Hydroxyglutaric acid C5H8O5 148.0372 Fatty Acyls Fatty acids Dicarboxylic acids 43 17084 HMDB0059655 LMFA01050483 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N RM0153554 2-oxoglutarate 2-Oxoglutaric acid C5H6O5 146.0215 Organic acids TCA acids TCA acids 51 30915 HMDB0000208 C00026 KPGXRSRHYNQIFN-UHFFFAOYSA-N RM0135911 4-aminobutyrate gamma-Aminobutyric acid C4H9NO2 103.0633 Fatty Acyls Fatty acids Amino FA 119 16865 HMDB0000112 LMFA01100039 C00334 BTCSSZJGUNDROE-UHFFFAOYSA-N RM0153263 4-hydroxyphenyllactate 4-Hydroxyphenyllactic acid C9H10O4 182.0579 Organic acids Phenylpropanoids Cinnamic acids 9378 17385 HMDB0000755 C03672 JVGVDSSUAVXRDY-UHFFFAOYSA-N RM0044554 4-hydroxyproline cis-4-Hydroxyproline C5H9NO3 131.0582 Organic acids Amino acids and peptides Amino acids 440015 28397 HMDB0240251 C01015 PMMYEEVYMWASQN-IMJSIDKUSA-N RM0021808 4-imidazolone-5-propionate - - - - - - - - 5-aminopentanoate 5-Aminopentanoic acid C5H11NO2 117.0790 Fatty Acyls Fatty acids Amino FA 138 15887 HMDB0003355 LMFA01100040 C00431 JJMDCOVWQOJGCB-UHFFFAOYSA-N RM0139552 5-keto-D-gluconate - - - - - - - - 7,8-dihydrobiopterin 7,8-Dihydrobiopterin C9H13N5O3 239.1018 Organoheterocyclic compounds Pterins Biopterins 135398687 43029 HMDB0000038 FEMXZDUTFRTWPE-DZSWIPIPSA-N RM0118349 7-methylguanine 7-Methylguanine C6H7N5O 165.0651 Nucleic acids Purines Hypoxanthines 135398679 28664 HMDB0000897 C02242 FZWGECJQACGGTI-UHFFFAOYSA-N RM0156417 acetylarginine N-Acetylarginine C8H16N4O3 216.1222 Organic acids Amino acids and peptides Amino acids 67427 40521 HMDB0004620 SNEIUMQYRCDYCH-LURJTMIESA-N RM0132228 acetyl-beta-methylcholine Methacholine C8H18NO2 160.1338 Organic nitrogen compounds Cholines Acyl cholines 1993 6804 HMDB0015654 C07471 NZWOPGCLSHLLPA-UHFFFAOYSA-N RM0042762 acetyl-CoA Acetyl-CoA C23H38N7O17P3S 809.1258 Fatty Acyls Fatty esters Acyl CoAs 444493 15351 HMDB0001206 LMFA07050281 C00024 ZSLZBFCDCINBPY-ZSJPKINUSA-N RM0073686 aconitate trans-Aconitic acid C6H6O6 174.0164 Organic acids Carboxylic acids Tricarboxylic acids 444212 32806 HMDB0000958 C02341 GTZCVFVGUGFEME-HNQUOIGGSA-N RM0118176 adenosine Adenosine C10H13N5O4 267.0968 Nucleic acids Purines Purine ribonucleosides 60961 16335 HMDB0000050 C00212 OIRDTQYFTABQOQ-KQYNXXCUSA-N RM0135870 ADP ADP C10H15N5O10P2 427.0294 Nucleic acids Purines Purine rNDP 6022 16761 HMDB0001341 C00008 XTWYTFMLZFPYCI-KQYNXXCUSA-N RM0032913 AICAR AICAR C9H14N4O5 258.0964 Nucleic acids Imidazoles Imidazole ribonucleosides and ribonucleotides 17513 28498 HMDB0062179 RTRQQBHATOEIAF-UUOKFMHZSA-N RM0032849 alanine Alanine C3H7NO2 89.0477 Organic acids Amino acids and peptides Amino acids 5950 16977 HMDB0000161 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N RM0135898 allantoin Allantoin C4H6N4O3 158.0440 Organoheterocyclic compounds Cyclic ureas Ureides 439714 15678 HMDB0000462 POJWUDADGALRAB-SFOWXEAESA-N RM0118303 AMP AMP C10H14N5O7P 347.0631 Nucleic acids Purines Purine rNMP 6083 16027 HMDB0000045 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N RM0138921 anserine Anserine C10H16N4O3 240.1222 Organic acids Amino acids and peptides Dipeptides 112072 18323 HMDB0000194 C01262 MYYIAHXIVFADCU-QMMMGPOBSA-N RM0135907 arginine Arginine C6H14N4O2 174.1117 Organic acids Amino acids and peptides Amino acids 6322 16467 HMDB0000517 C00062 ODKSFYDXXFIFQN-BYPYZUCNSA-N RM0135963 argininosuccinate Argininosuccinic acid C10H18N4O6 290.1226 Organic acids Amino acids and peptides Amino acids 16950 184023 HMDB0000052 C03406 KDZOASGQNOPSCU-WDSKDSINSA-N RM0135871 asparagine Asparagine C4H8N2O3 132.0535 Organic acids Amino acids and peptides Amino acids 6267 17196 HMDB0000168 C00152 DCXYFEDJOCDNAF-REOHCLBHSA-N RM0135724 aspartate Aspartic acid C4H7NO4 133.0375 Organic acids Amino acids and peptides Amino acids 5960 17053 HMDB0000191 C00049 CKLJMWTZIZZHCS-REOHCLBHSA-N RM0135905 ATP ATP C10H16N5O13P3 506.9958 Nucleic acids Purines Purine rNTP 5957 15422 HMDB0000538 C00002 ZKHQWZAMYRWXGA-KQYNXXCUSA-N RM0138930 beta-alanine beta-Alanine C3H7NO2 89.0477 Organic acids Amino acids and peptides Amino acids 239 16958 HMDB0000056 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N RM0021629 betaine Betaine C5H11NO2 117.0790 Organic acids Amino acids and peptides Amino acids 247 17750 HMDB0000043 KWIUHFFTVRNATP-UHFFFAOYSA-N RM0135869 biotin Biotin C10H16N2O3S 244.0882 Organoheterocyclic compounds Heterocyclic compounds Biotins 171548 15956 HMDB0000030 C00120 YBJHBAHKTGYVGT-ZKWXMUAHSA-N RM0028735 Bis(2-ethylhexyl)adipate Diethylhexyl adipate C22H42O4 370.3083 Fatty Acyls Fatty acids Fatty esters 7641 34675 HMDB0040270 C14240 SAOKZLXYCUGLFA-UHFFFAOYSA-N RM0153169 bis(2-ethylhexyl)phthalate Bis(2-ethylhexyl)phthalate C24H38O4 390.2770 Benzenoids Benzenes Hydroxybenzoic acids 8343 17747 HMDB0249243 C03690 BJQHLKABXJIVAM-UHFFFAOYSA-N RM0136731 carnitine Carnitine C7H15NO3 161.1052 Organic nitrogen compounds Carnitines Carnitines 10917 16347 HMDB0000062 C00487 PHIQHXFUZVPYII-ZCFIWIBFSA-N RM0008606 carnitine C12 CAR 12:0 C19H37NO4 343.2723 Fatty Acyls Fatty esters Acyl carnitines 168381 77086 HMDB0002250 LMFA07070062 FUJLYHJROOYKRA-QGZVFWFLSA-N RM0154012 carnitine C14 CAR 14:0 C21H41NO4 371.3036 Fatty Acyls Fatty esters Acyl carnitines 53477791 84634 HMDB0005066 LMFA07070107 PSHXNVGSVNEJBD-LJQANCHMSA-N RM0154013 carnitine C14:1 CAR 14:1 C21H39NO4 369.2879 Fatty Acyls Fatty esters Acyl carnitines RM0154190 carnitine C16 CAR 16:0 C23H45NO4 399.3349 Fatty Acyls Fatty esters Acyl carnitines 11953816 17490 HMDB0000222 LMFA07070004 C02990 XOMRRQXKHMYMOC-OAQYLSRUSA-N RM0153848 carnitine C16:1 CAR 16:1 C23H43NO4 397.3192 Fatty Acyls Fatty esters Acyl carnitines RM0153934 carnitine C18 CAR 18:0 C25H49NO4 427.3662 Fatty Acyls Fatty esters Acyl carnitines 52922056 84644 HMDB0000848 LMFA07070008 FNPHNLNTJNMAEE-HSZRJFAPSA-N RM0153850 carnitine C18:1 CAR 18:1 C25H47NO4 425.3505 Fatty Acyls Fatty esters Acyl carnitines RM0153915 carnitine C2 CAR 2:0 C9H17NO4 203.1158 Fatty Acyls Fatty esters Acyl carnitines 18230 86045 HMDB0240771 LMFA07070049 RDHQFKQIGNGIED-QMMMGPOBSA-N RM0154009 carnitine C3 CAR 3:0 C10H19NO4 217.1314 Fatty Acyls Fatty esters Acyl carnitines 188824 53210 HMDB0062514 LMFA07070005 C03017 UFAHZIUFPNSHSL-MRVPVSSYSA-N RM0154041 carnitine C4 CAR 4:0 C11H21NO4 231.1471 Fatty Acyls Fatty esters Acyl carnitines 213144 21949 HMDB0002013 LMFA07070003 C02862 QWYFHHGCZUCMBN-SECBINFHSA-N RM0153847 carnitine C4-DC - - - - - - - - carnitine C4-OH CAR 4:0;OH C11H21NO5 247.1420 Fatty Acyls Fatty esters Acyl carnitines RM0154193 carnitine C5 CAR 5:0 C12H23NO4 245.1627 Fatty Acyls Fatty esters Acyl carnitines 53481619 165624 HMDB0013128 LMFA07070111 VSNFQQXVMPSASB-JTQLQIEISA-N RM0154185 carnitine C6 CAR 6:0 C13H25NO4 259.1784 Fatty Acyls Fatty esters Acyl carnitines 3246938 84834 HMDB0000756 LMFA07070001 VVPRQWTYSNDTEA-LLVKDONJSA-N RM0153846 carnitine C8 CAR 8:0 C15H29NO4 287.2097 Fatty Acyls Fatty esters Acyl carnitines 11953814 18102 HMDB0000791 LMFA07070002 C02838 CXTATJFJDMJMIY-CYBMUJFWSA-N RM0154093 carnosine Carnosine C9H14N4O3 226.1066 Organic acids Amino acids and peptides Dipeptides 439224 15727 HMDB0000033 C00386 CQOVPNPJLQNMDC-ZETCQYMHSA-N RM0135868 CDP CDP C9H15N3O11P2 403.0182 Nucleic acids Pyrimidines Pyrimidine rNDP 6132 17239 HMDB0001546 C00112 ZWIADYZPOWUWEW-XVFCMESISA-N RM0138946 CDP-ethanolamine CDP-Ethanolamine C11H20N4O11P2 446.0604 Nucleic acids Pyrimidines Pyrimidine rNDP 123727 16732 HMDB0001564 C00570 WVIMUEUQJFPNDK-PEBGCTIMSA-N RM0043519 choline Choline C5H14NO 104.1075 Organic nitrogen compounds Cholines Cholines 305 15354 HMDB0000097 C00114 OEYIOHPDSNJKLS-UHFFFAOYSA-N RM0028739 citicoline CDP-choline C14H26N4O11P2 488.1073 Nucleic acids Pyrimidines Pyrimidine rNDP 13804 16436 HMDB0001413 C00307 RZZPDXZPRHQOCG-OJAKKHQRSA-N RM0136097 citrate Citric acid C6H8O7 192.0270 Organic acids TCA acids TCA acids 311 30769 HMDB0000094 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N RM0135884 citrulline Citrulline C6H13N3O3 175.0957 Organic acids Amino acids and peptides Amino acids 9750 16349 HMDB0000904 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N RM0136022 CMP CMP C9H14N3O8P 323.0519 Nucleic acids Pyrimidines Pyrimidine rNMP 6131 17361 HMDB0000095 C00055 IERHLVCPSMICTF-XVFCMESISA-N RM0138923 CMP-N-Acetylneuraminate CMP-N-acetylneuraminic acid C20H31N4O16P 614.1473 Nucleic acids Pyrimidines Pyrimidine ribonucleosides 448209 16556 HMDB0001176 C00128 TXCIAUNLDRJGJZ-BILDWYJOSA-N RM0138940 Coenzyme A Coenzyme A C21H36N7O16P3S 767.1152 Nucleic acids Purines Other purines 87642 15346 HMDB0001423 C00010 RGJOEKWQDUBAIZ-IBOSZNHHSA-N RM0157849 coumarin Coumarin C9H6O2 146.0368 Polyketides Flavonoids Coumarins 323 28794 HMDB0001218 C05851 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N RM0037517 creatine Creatine C4H9N3O2 131.0695 Organic acids Amino acids and peptides Amino acids 586 16919 HMDB0000064 C00300 CVSVTCORWBXHQV-UHFFFAOYSA-N RM0135876 creatinine Creatinine C4H7N3O 113.0589 Organoheterocyclic compounds Azoles Imidazolines 137319715 16737 HMDB0000562 C00791 DDRJAANPRJIHGJ-UHFFFAOYSA-N RM0028430 CTP CTP C9H16N3O14P3 482.9845 Nucleic acids Pyrimidines Pyrimidine rNTP 6176 17677 HMDB0000082 C00063 PCDQPRRSZKQHHS-XVFCMESISA-N RM0135881 cyclic ADP-ribose Cyclic ADP-ribose C15H21N5O13P2 541.0611 Nucleic acids Purines Purine ribonucleosides 123847 31445 HMDB0249529 BQOHYSXSASDCEA-KEOHHSTQSA-N RM0157863 cyclic AMP 3',5' cyclic AMP C10H12N5O6P 329.0525 Nucleic acids Purines Purine rNMP 6076 17489 HMDB0000058 C00575 IVOMOUWHDPKRLL-KQYNXXCUSA-N RM0135874 cystathionine Cystathionine C7H14N2O4S 222.0674 Organic acids Amino acids and peptides Amino acids 439258 17482 HMDB0000099 C02291 ILRYLPWNYFXEMH-WHFBIAKZSA-N RM0135885 cysteine-S-sulfate Cysteine-S-sulfate C3H7NO5S2 200.9766 Organic acids Amino acids and peptides Amino acids 115015 27891 HMDB0000731 C05824 NOKPBJYHPHHWAN-REOHCLBHSA-N RM0041317 cysteinylglycine Cys-Gly C5H10N2O3S 178.0412 Organic acids Amino acids and peptides Dipeptides 439498 4047 HMDB0000078 C01419 ZUKPVRWZDMRIEO-VKHMYHEASA-N RM0137513 cystine Cystine C6H12N2O4S2 240.0239 Organic acids Amino acids and peptides Amino acids 67678 16283 HMDB0000192 C00491 LEVWYRKDKASIDU-IMJSIDKUSA-N RM0135906 cytidine Cytidine C9H13N3O5 243.0855 Nucleic acids Pyrimidines Pyrimidine ribonucleosides 6175 17562 HMDB0000089 C00475 UHDGCWIWMRVCDJ-XVFCMESISA-N RM0138922 cytosine Cytosine C4H5N3O 111.0433 Nucleic acids Pyrimidines Pyrimidones 597 16040 HMDB0000630 C00380 OPTASPLRGRRNAP-UHFFFAOYSA-N RM0050550 dATP dATP C10H16N5O12P3 491.0008 Nucleic acids Purines Purine dNTP 15993 16284 HMDB0001532 C00131 SUYVUBYJARFZHO-RRKCRQDMSA-N RM0028587 dCTP dCTP C9H16N3O13P3 466.9896 Nucleic acids Pyrimidines Pyrimidine dNTP 65091 16311 HMDB0000998 C00458 RGWHQCVHVJXOKC-SHYZEUOFSA-N RM0136028 deoxyadenosine Deoxyadenosine C10H13N5O3 251.1018 Nucleic acids Purines Purine deoxyribonucleosides 13730 17256 HMDB0000101 C00559 OLXZPDWKRNYJJZ-RRKCRQDMSA-N RM0049845 deoxycarnitine 3-Dehydroxycarnitine C7H15NO2 145.1103 Fatty Acyls Fatty esters Acyl carnitines 725 16244 HMDB0001161 C01181 JHPNVNIEXXLNTR-UHFFFAOYSA-N RM0136342 deoxycytidine Deoxycytidine C9H13N3O4 227.0906 Nucleic acids Pyrimidines Pyrimidine deoxyribonucleosides 13711 15698 HMDB0000014 C00881 CKTSBUTUHBMZGZ-SHYZEUOFSA-N RM0040741 deoxyuridine Deoxyuridine C9H12N2O5 228.0746 Nucleic acids Pyrimidines Pyrimidine deoxyribonucleosides 13712 16450 HMDB0000012 C00526 MXHRCPNRJAMMIM-SHYZEUOFSA-N RM0138920 dihydroorotate 4,5-Dihydroorotic acid C5H6N2O4 158.0328 Organic acids Amino acids and peptides Amino acids 1149667 30866 HMDB0000528 UFIVEPVSAGBUSI-UWTATZPHSA-N RM0132232 dihydroxyacetone phosphate Dihydroxyacetone phosphate C3H7O6P 169.9980 Organic acids Short-chain acids Short-chain acids 668 16108 HMDB0001473 C00111 GNGACRATGGDKBX-UHFFFAOYSA-N RM0115777 dTMP dTMP C10H15N2O8P 322.0566 Nucleic acids Pyrimidines Pyrimidine dNMP 9700 17013 HMDB0001227 C00364 GYOZYWVXFNDGLU-XLPZGREQSA-N RM0156978 dTTP dTTP C10H17N2O14P3 481.9893 Nucleic acids Pyrimidines Pyrimidine dNTP 64968 18077 HMDB0001342 C00459 NHVNXKFIZYSCEB-XLPZGREQSA-N RM0032432 epsilon-(gamma-Glutamyl)lysine Epsilon-(gamma-Glutamyl)-lysine C11H21N3O5 275.1481 Organic acids Amino acids and peptides Dipeptides 7015685 88494 HMDB0003869 JPKNLFVGUZRHOB-YUMQZZPRSA-N RM0136244 erythritol Erythritol C4H10O4 122.0579 Carbohydrates Monosaccharides Sugar alcohols 222285 17113 HMDB0002994 C00503 UNXHWFMMPAWVPI-ZXZARUISSA-N RM0136218 erythronate/threonate - - - - - - - - FAD FAD C27H33N9O15P2 785.1571 Nucleic acids Flavins Flavin nucleotides 643975 16238 HMDB0001248 C00016 VWWQXMAJTJZDQX-UYBVJOGSSA-N RM0138943 folate Folic acid C19H19N7O6 441.1397 Organoheterocyclic compounds Pterins Folic acids 135398658 27470 HMDB0000121 C00504 OVBPIULPVIDEAO-LBPRGKRZSA-N RM0135886 formiminoglutamate Formiminoglutamic acid C6H10N2O4 174.0641 Organic acids Amino acids and peptides Amino acids 439233 7274 HMDB0000854 C00439 NRXIKWMTVXPVEF-BYPYZUCNSA-N RM0136010 fructose 6-phosphate Fructose 6-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Hexose phosphates 440641 16084 HMDB0003971 C00085 BGWGXPAPYGQALX-ARQDHWQXSA-N RM0030190 fumarate Fumaric acid C4H4O4 116.0110 Organic acids TCA acids TCA acids 444972 18012 HMDB0000134 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N RM0135891 Gamma-Glutamylcysteine gamma-Glutamylcysteine C8H14N2O5S 250.0623 Organic acids Amino acids and peptides Dipeptides 123938 17515 HMDB0001049 C00669 RITKHVBHSGLULN-WHFBIAKZSA-N RM0136036 Gamma-Glutamylglutamate gamma-Glu-Glu C10H16N2O7 276.0958 Organic acids Amino acids and peptides Dipeptides 92865 73705 HMDB0011737 C05282 OWQDWQKWSLFFFR-WDSKDSINSA-N RM0043083 Gamma-Glutamylglycine gamma-Glutamylglycine C7H12N2O5 204.0746 Organic acids Amino acids and peptides Dipeptides 165527 73845 HMDB0011667 ACIJGUBIMXQCMF-BYPYZUCNSA-N RM0043089 GDP GDP C10H15N5O11P2 443.0243 Nucleic acids Purines Purine rNDP 135398619 17552 HMDB0001201 C00035 QGWNDRXFNXRZMB-UUOKFMHZSA-N RM0033168 GDP-fucose GDP-L-fucose C16H25N5O15P2 589.0822 Nucleic acids Purines Purine rNDP 135412609 17009 HMDB0001095 C00325 LQEBEXMHBLQMDB-QIXZNPMTSA-N RM0157860 GDP-glucose GDP-glucose C16H25N5O16P2 605.0772 Nucleic acids Purines Purine rNDP 135398625 62254 HMDB0003351 C00394 MVMSCBBUIHUTGJ-LRJDVEEWSA-N RM0160792 gluconate Gluconic acid C6H12O7 196.0583 Carbohydrates Monosaccharides Sugar acids 10690 33198 HMDB0000625 C00257 RGHNJXZEOKUKBD-SQOUGZDYSA-N RM0155944 glucosamine 6-phosphate Glucosamine 6-phosphate C6H14NO8P 259.0457 Carbohydrates Monosaccharides Amino sugars 439217 15873 HMDB0001254 C00352 XHMJOUIAFHJHBW-UKFBFLRUSA-N RM0136090 glucose Glucose C6H12O6 180.0634 Carbohydrates Monosaccharides Hexoses 5793 4167 HMDB0304632 C00031 WQZGKKKJIJFFOK-GASJEMHNSA-N RM0135901 glucose 6-phosphate Glucose 6-phosphate C6H13O9P 260.0297 Carbohydrates Monosaccharides Hexose phosphates 5958 4170 HMDB0001401 C00092 NBSCHQHZLSJFNQ-GASJEMHNSA-N RM0136106 glucuronate Glucuronic acid C6H10O7 194.0427 Carbohydrates Monosaccharides Sugar acids 94715 47952 HMDB0000127 C00191 AEMOLEFTQBMNLQ-AQKNRBDQSA-N RM0155912 glutamate Glutamic acid C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids 33032 16015 HMDB0000148 C00025 WHUUTDBJXJRKMK-VKHMYHEASA-N RM0135893 glutamine Glutamine C5H10N2O3 146.0691 Organic acids Amino acids and peptides Amino acids 5961 18050 HMDB0000641 C00064 ZDXPYRJPNDTMRX-VKHMYHEASA-N RM0012560 glutathione reduced Glutathione C10H17N3O6S 307.0838 Organic acids Amino acids and peptides Tripeptides 124886 16856 HMDB0000125 C00051 RWSXRVCMGQZWBV-WDSKDSINSA-N RM0135889 glyceraldehyde 3-phosphate Glyceraldehyde 3-phosphate C3H7O6P 169.9980 Organic acids Short-chain acids Short-chain acids 439168 29052 HMDB0001112 C00118 LXJXRIRHZLFYRP-VKHMYHEASA-N RM0118150 glycerol 2-phosphate sn-Glycero-2-phosphate C3H9O6P 172.0137 Organic acids Phosphate esters Monoalkyl phosphates 2526 17270 HMDB0002520 C02979 DHCLVCXQIBBOPH-UHFFFAOYSA-N RM0136192 glycerol 3-phosphate sn-Glycero-3-phosphate C3H9O6P 172.0137 Organic acids Organic phosphoric acids Organic phosphoric acids 439162 15978 HMDB0000126 C00093 AWUCVROLDVIAJX-GSVOUGTGSA-N RM0160118 glycerophosphocholine sn-Glycero-3-phosphocholine C8H20NO6P 257.1028 Organic acids Organic phosphoric acids Organic phosphoric acids 657272 16870 HMDB0000086 SUHOQUVVVLNYQR-MRVPVSSYSA-N RM0110472 glycerophospho-N-palmitoyl ethanolamine Glycerophospho-N-palmitoyl ethanolamine C21H44NO7P 453.2855 Fatty Acyls Fatty amides NAE 91666401 143245 FIXMIXZULLAMCB-HXUWFJFHSA-N RM0074195 glycerylphosphorylcholine sn-Glycero-3-phosphocholine C8H20NO6P 257.1028 Organic acids Organic phosphoric acids Organic phosphoric acids 657272 16870 HMDB0000086 SUHOQUVVVLNYQR-MRVPVSSYSA-N RM0110472 glycine Glycine C2H5NO2 75.0320 Organic acids Amino acids and peptides Amino acids 750 15428 HMDB0000123 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N RM0135888 GMP GMP C10H14N5O8P 363.0580 Nucleic acids Purines Purine rNMP 135398631 17345 HMDB0001397 C00144 RQFCJASXJCIDSX-UUOKFMHZSA-N RM0033601 GTP GTP C10H16N5O14P3 522.9907 Nucleic acids Purines Purine rNTP 135398633 15996 HMDB0001273 C00044 XKMLYUALXHKNFT-UUOKFMHZSA-N RM0136084 guanidinoacetate Guanidoacetic acid C3H7N3O2 117.0538 Organic acids Amino acids and peptides Amino acids 763 16344 HMDB0000128 C00581 BPMFZUMJYQTVII-UHFFFAOYSA-N RM0040234 hexitol Sorbitol C6H14O6 182.0790 Carbohydrates Monosaccharides Sugar alcohols 5780 17924 HMDB0000247 C00794 FBPFZTCFMRRESA-JGWLITMVSA-N RM0155940 hexosamine Glucosamine C6H13NO5 179.0794 Carbohydrates Monosaccharides Amino sugars 441477 28393 HMDB0030091 C00329 MSWZFWKMSRAUBD-QZABAPFNSA-N RM0161368 hexose bisphosphate - - - - - - - - histidine Histidine C6H9N3O2 155.0695 Organic acids Amino acids and peptides Amino acids 6274 15971 HMDB0000177 C00135 HNDVDQJCIGZPNO-YFKPBYRVSA-N RM0129894 homoarginine Homoarginine C7H16N4O2 188.1273 Organic acids Amino acids and peptides Amino acids 9085 27747 HMDB0000670 C01924 QUOGESRFPZDMMT-YFKPBYRVSA-N RM0135972 homocitrulline Homocitrulline C7H15N3O3 189.1113 Organic acids Amino acids and peptides Amino acids 65072 17443 HMDB0000679 C02427 XIGSAGMEBXLVJJ-YFKPBYRVSA-N RM0138931 hypotaurine Hypotaurine C2H7NO2S 109.0198 Organic acids Sulfinic acids Sulfinic acids 107812 16668 HMDB0000965 C00519 VVIUBCNYACGLLV-UHFFFAOYSA-N RM0136027 hypoxanthine Hypoxanthine C5H4N4O 136.0385 Nucleic acids Purines Hypoxanthines 135398638 17368 HMDB0000157 C00262 FDGQSTZJBFJUBT-UHFFFAOYSA-N RM0135895 IMP IMP C10H13N4O8P 348.0471 Nucleic acids Purines Purine rNMP 135398640 17202 HMDB0000175 C00130 GRSZFWQUAKGDAV-KQYNXXCUSA-N RM0000534 Indole-3-acetate Indoleacetic acid C10H9NO2 175.0633 Alkaloids Tryptophan alkaloids Indoleacetic acids 802 16411 HMDB0000197 C00954 SEOVTRFCIGRIMH-UHFFFAOYSA-N RM0135909 Indole-3-acrylate Indoleacrylic acid C11H9NO2 187.0633 Alkaloids Tryptophan alkaloids Simple indole alkaloids 15030923 90333 HMDB0000734 C21283 SXOUIMVOMIGLHO-AATRIKPKSA-N RM0135983 Indole-3-aldehyde 1H-Indole-3-carboxaldehyde C9H7NO 145.0528 Alkaloids Tryptophan alkaloids Simple indole alkaloids 10256 28238 HMDB0029737 C08493 OLNJUISKUQQNIM-UHFFFAOYSA-N RM0170863 inosine Inosine C10H12N4O5 268.0808 Nucleic acids Purines Purine ribonucleosides 135398641 17596 HMDB0000195 C00294 UGQMRVRMYYASKQ-KQYNXXCUSA-N RM0135908 inositol Inositol C6H12O6 180.0634 Organic oxygen compounds Alcohols and polyols Inositols RM0004841 isoleucine Isoleucine C6H13NO2 131.0946 Organic acids Amino acids and peptides Amino acids 6306 17191 HMDB0000172 LMFA01100047 C00407 AGPKZVBTJJNPAG-WHFBIAKZSA-N RM0134975 ketoleucine Ketoleucine C6H10O3 130.0630 Organic acids Keto acids Short-chain keto acids 70 48430 HMDB0000695 C00233 BKAJNAXTPSGJCU-UHFFFAOYSA-N RM0135977 ketovaline Ketoisovaleric acid C5H8O3 116.0473 Fatty Acyls Fatty acids Branched FA 49 16530 HMDB0000019 LMFA01020274 C00141 QHKABHOOEWYVLI-UHFFFAOYSA-N RM0153610 kynurenate Kynurenic acid C10H7NO3 189.0426 Alkaloids Anthranilic acid alkaloids Acridone alkaloids 3845 18344 HMDB0000715 C01717 HCZHHEIFKROPDY-UHFFFAOYSA-N RM0032431 kynurenine Kynurenine C10H12N2O3 208.0848 Organic acids Amino acids and peptides Amino acids 161166 16946 HMDB0000684 C00328 YGPSJZOEDVAXAB-QMMMGPOBSA-N RM0132226 lactate Lactic acid C3H6O3 90.0317 Organic acids Short-chain acids Short-chain acids 107689 422 HMDB0000190 C00186 JVTAAEKCZFNVCJ-REOHCLBHSA-N RM0135904 leucine Leucine C6H13NO2 131.0946 Organic acids Amino acids and peptides Amino acids 6106 15603 HMDB0000687 C00123 ROHFNLRQFUQHCH-YFKPBYRVSA-N RM0136379 lysine Lysine C6H14N2O2 146.1055 Organic acids Amino acids and peptides Amino acids 5962 18019 HMDB0000182 C00047 KDXKERNSBIXSRK-YFKPBYRVSA-N RM0135903 malate Malic acid C4H6O5 134.0215 Organic acids TCA acids TCA acids 222656 30797 HMDB0000156 C00149 BJEPYKJPYRNKOW-REOHCLBHSA-N RM0135894 methionine Methionine C5H11NO2S 149.0511 Organic acids Amino acids and peptides Amino acids 6137 16643 HMDB0000696 C00073 FFEARJCKVFRZRR-BYPYZUCNSA-N RM0161726 methionine sulfone Methionine sulfone C5H11NO4S 181.0409 Organic acids Amino acids and peptides Amino acids 445282 21363 HMDB0062174 UCUNFLYVYCGDHP-BYPYZUCNSA-N RM0161728 methionine sulfoxide Methionine sulfoxide C5H11NO3S 165.0460 Organic acids Amino acids and peptides Amino acids 10062737 49032 HMDB0002005 QEFRNWWLZKMPFJ-ZXPFJRLXSA-N RM0050489 methylhistidine Methylhistidine C7H11N3O2 169.0851 Organic acids Amino acids and peptides Amino acids RM0005026 methylmalonate Methylmalonic acid C4H6O4 118.0266 Fatty Acyls Fatty acids Dicarboxylic acids 487 30860 HMDB0000202 LMFA01170118 C02170 ZIYVHBGGAOATLY-UHFFFAOYSA-N RM0152460 N,N-dimethylarginine Dimethylarginine C8H18N4O2 202.1430 Organic acids Amino acids and peptides Amino acids 123831 17929 HMDB0001539 C03626 YDGMGEXADBMOMJ-LURJTMIESA-N RM0131870 N2-acetylornithine N-Acetylornithine C7H14N2O3 174.1004 Organic acids Amino acids and peptides Amino acids 439232 16543 HMDB0003357 C00437 JRLGPAXAGHMNOL-LURJTMIESA-N RM0136214 N2-gamma-glutamylglutamine gamma-Glutamylglutamine C10H17N3O6 275.1117 Organic acids Amino acids and peptides Dipeptides 150914 73707 HMDB0011738 C05283 JBFYFLXEJFQWMU-WDSKDSINSA-N RM0013281 N6,N6,N6-trimethyllysine N-6-Trimethyllysine C9H20N2O2 188.1525 Organic acids Amino acids and peptides Amino acids 440120 165870 HMDB0001325 C03793 MXNRLFUSFKVQSK-QMMMGPOBSA-N RM0009124 N6-methyllysine N(6)-Methyllysine C7H16N2O2 160.1212 Organic acids Amino acids and peptides Amino acids 164795 17604 HMDB0002038 C02728 PQNASZJZHFPQLE-LURJTMIESA-N RM0020527 N-acetylanthranilic acid - - - - - - - - N-acetylasparagine N-Acetylasparagine C6H10N2O4 174.0641 Organic acids Amino acids and peptides Amino acids 99715 139582 HMDB0006028 HXFOXFJUNFFYMO-BYPYZUCNSA-N RM0136298 N-acetylaspartate N-Acetylaspartic acid C6H9NO5 175.0481 Organic acids Amino acids and peptides Amino acids 65065 21547 HMDB0000812 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N RM0136005 N-acetylaspartylglutamate N-Acetyl-Asp-Glu C11H16N2O8 304.0907 Organic acids Amino acids and peptides Dipeptides 71120 191259 HMDB0001067 C12270 OPVPGKGADVGKTG-NKWVEPMBSA-N RM0027165 N-acetylglutamate N-Acetylglutamic acid C7H11NO5 189.0637 Organic acids Amino acids and peptides Amino acids 70914 17533 HMDB0001138 C00624 RFMMMVDNIPUKGG-YFKPBYRVSA-N RM0136738 N-acetylglutamine N-Acetylglutamine C7H12N2O4 188.0797 Organic acids Amino acids and peptides Amino acids 182230 21553 HMDB0006029 KSMRODHGGIIXDV-YFKPBYRVSA-N RM0138125 N-acetylhistidine N-Acetylhistidine C8H11N3O3 197.0800 Organic acids Amino acids and peptides Amino acids 75619 16437 HMDB0032055 C02997 KBOJOGQFRVVWBH-ZETCQYMHSA-N RM0132177 N-acetylmethionine N-Acetylmethionine C7H13NO3S 191.0616 Organic acids Amino acids and peptides Amino acids 448580 21557 HMDB0011745 C02712 XUYPXLNMDZIRQH-LURJTMIESA-N RM0161627 N-acetylneuraminate N-Acetylneuraminic acid C11H19NO9 309.1060 Carbohydrates Monosaccharides Sugar acids 445063 45744 HMDB0000230 C19910 SQVRNKJHWKZAKO-PFQGKNLYSA-N RM0135920 N-acetylputrescine N-Acetylputrescine C6H14N2O 130.1106 Alkaloids Ornithine alkaloids Polyamines 122356 17768 HMDB0002064 C02714 KLZGKIDSEJWEDW-UHFFFAOYSA-N RM0136156 N-acetylserine N-Acetylserine C5H9NO4 147.0532 Organic acids Amino acids and peptides Amino acids 65249 45441 HMDB0002931 JJIHLJJYMXLCOY-BYPYZUCNSA-N RM0128505 NAD NAD C21H27N7O14P2 663.1091 Nucleic acids Nicotinamides Nicotinamide dinucleotides 5892 44215 HMDB0000902 C00003 BAWFJGJZGIEFAR-NNYOXOHSSA-N RM0133217 NADH NADH C21H29N7O14P2 665.1248 Nucleic acids Nicotinamides Nicotinamide dinucleotides 439153 16908 HMDB0001487 C00004 BOPGDPNILDQYTO-NNYOXOHSSA-N RM0136399 NADP NADP C21H28N7O17P3 743.0755 Nucleic acids Nicotinamides Nicotinamide dinucleotides 5885 44409 HMDB0304435 C00006 XJLXINKUBYWONI-NNYOXOHSSA-N RM0133216 NADPH NADPH C21H30N7O17P3 745.0911 Nucleic acids Nicotinamides Nicotinamide dinucleotides 5884 16474 HMDB0000221 C00005 ACFIXJIJDZMPPO-NNYOXOHSSA-N RM0157850 N-carbamoylaspartate N-Carbamoylaspartic acid C5H8N2O5 176.0433 Organic acids Amino acids and peptides Amino acids 279 64850 HMDB0000828 HLKXYZVTANABHZ-UHFFFAOYSA-N RM0128765 N-formylmethionine N-Formylmethionine C6H11NO3S 177.0460 Organic acids Amino acids and peptides Amino acids 6995182 16552 HMDB0001015 C03145 PYUSHNKNPOHWEZ-RXMQYKEDSA-N RM0136031 nicotinamide Niacinamide C6H6N2O 122.0480 Alkaloids Pyridine alkaloids Nicotinic acid alkaloids 936 17154 HMDB0001406 C00153 DFPAKSUCGFBDDF-UHFFFAOYSA-N RM0156450 nicotinamide riboside Nicotinamide riboside C11H15N2O5 255.0981 Alkaloids Pyridine alkaloids Nicotinic acid alkaloids 439924 15927 HMDB0000855 C03150 JLEBZPBDRKPWTD-TURQNECASA-O RM0156507 Oleoyl-L-a-lysophosphatidic acid - - - - - - - - ophthalmate Ophthalmic acid C11H19N3O6 289.1274 Organic acids Amino acids and peptides Tripeptides 7018721 84058 HMDB0005765 JCMUOFQHZLPHQP-BQBZGAKWSA-N RM0136291 ornithine Ornithine C5H12N2O2 132.0899 Organic acids Amino acids and peptides Amino acids 6262 15729 HMDB0000214 C00077 AHLPHDHHMVZTML-BYPYZUCNSA-N RM0135912 orotate Orotic acid C5H4N2O4 156.0171 Nucleic acids Pyrimidines Pyrimidine carboxylic acids 967 16742 HMDB0000226 C00295 PXQPEWDEAKTCGB-UHFFFAOYSA-N RM0033030 orotidine Orotidine C10H12N2O8 288.0594 Nucleic acids Pyrimidines Pyrimidine ribonucleosides 92751 25722 HMDB0000788 C01103 FKCRAVPPBFWEJD-XVFCMESISA-N RM0136002 oxidized glutathione Oxidized glutathione C20H32N6O12S2 612.1520 Organic acids Amino acids and peptides Tripeptides 65359 17858 HMDB0003337 C00127 YPZRWBKMTBYPTK-BJDJZHNGSA-N RM0139022 palmitoyl sphingomyelin SM 18:1;O2/16:0 C39H79N2O6P 702.5676 Sphingolipids Phosphosphingolipids SM 9939941 78646 HMDB0010169 LMSP03010003 RWKUXQNLWDTSLO-GWQJGLRPSA-N RM0135543 pantothenate Pantothenic acid C9H17NO5 219.1107 Organic acids Amino acids and peptides Amino acids 6613 46905 HMDB0000210 LMFA08020419 GHOKWGTUZJEAQD-ZETCQYMHSA-N RM0136730 p-Cresol sulfate p-Cresol sulfate C7H8O4S 188.0143 Organic acids Arylsulfates Phenylsulfates 4615423 82914 HMDB0011635 WGNAKZGUSRVWRH-UHFFFAOYSA-N RM0159957 Penicillin G Penicillin G C16H18N2O4S 334.0987 Organoheterocyclic compounds Beta lactams Penicillins 5904 18208 HMDB0015186 C05551 JGSARLDLIJGVTE-MBNYWOFBSA-N RM0029973 pentitol Arabitol C5H12O5 152.0685 Carbohydrates Monosaccharides Sugar alcohols 94154 18333 HMDB0000568 C01904 HEBKCHPVOIAQTA-QWWZWVQMSA-N RM0135975 pentose phosphates - - - - - - - - phenylacetylglycine Phenylacetylglycine C10H11NO3 193.0739 Organic acids Amino acids and peptides Amino acids 68144 27480 HMDB0000821 C05598 UTYVDVLMYQPLQB-UHFFFAOYSA-N RM0012731 phenylalanine Phenylalanine C9H11NO2 165.0790 Organic acids Amino acids and peptides Amino acids 6140 17295 HMDB0000159 C00079 COLNVLDHVKWLRT-QMMMGPOBSA-N RM0135897 phenylalanylproline Phe-Pro C14H18N2O3 262.1317 Organic acids Amino acids and peptides Dipeptides 7020642 74750 HMDB0011177 WEQJQNWXCSUVMA-RYUDHWBXSA-N RM0137545 phosphocreatine Phosphocreatine C4H10N3O5P 211.0358 Organic acids Amino acids and peptides Amino acids 9548602 17287 HMDB0001511 C02305 DRBBFCLWYRJSJZ-UHFFFAOYSA-N RM0009827 phosphoenolpyruvate Phosphoenolpyruvic acid C3H5O6P 167.9824 Organic acids Short-chain acids Short-chain acids 1005 44897 HMDB0000263 C00074 DTBNBXWJWCWCIK-UHFFFAOYSA-N RM0060576 phosphoethanolamine Phosphoethanolamine C2H8NO4P 141.0191 Organic acids Phosphate esters Phosphoethanolamines 1015 17553 HMDB0000224 C00346 SUHOOTKUPISOBE-UHFFFAOYSA-N RM0060581 phosphorylcholine Choline phosphate C5H14NO4P 183.0660 Organic nitrogen compounds Cholines Cholines 135437 18132 HMDB0001565 YHHSONZFOIEMCP-UHFFFAOYSA-N RM0007522 proline Proline C5H9NO2 115.0633 Organic acids Amino acids and peptides Amino acids 145742 17203 HMDB0000162 C00148 ONIBWKKTOPOVIA-BYPYZUCNSA-N RM0135899 pseudouridine Pseudouridine C9H12N2O6 244.0695 Nucleic acids Pyrimidines Pyrimidine ribonucleosides 15047 17802 HMDB0000767 C02067 PTJWIQPHWPFNBW-GBNDHIKLSA-N RM0033386 pyridoxal Pyridoxal C8H9NO3 167.0582 Alkaloids Pyridine alkaloids Nicotinic acid alkaloids 1050 17310 HMDB0001545 C00250 RADKZDMFGJYCBB-UHFFFAOYSA-N RM0156676 pyridoxine Pyridoxine C8H11NO3 169.0739 Alkaloids Pyridine alkaloids Nicotinic acid alkaloids 1054 16709 HMDB0000239 C00314 LXNHXLLTXMVWPM-UHFFFAOYSA-N RM0156792 pyroglutamate Pyroglutamic acid C5H7NO3 129.0426 Organic acids Amino acids and peptides Amino acids 7405 18183 HMDB0000267 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N RM0135924 pyruvate Pyruvic acid C3H4O3 88.0160 Organic acids Short-chain acids Short-chain acids 1060 32816 HMDB0000243 LMFA01060077 C00022 LCTONWCANYUPML-UHFFFAOYSA-N RM0134967 riboflavin Riboflavin C17H20N4O6 376.1383 Organoheterocyclic compounds Alloxazines and isoalloxazines Flavins 493570 17015 HMDB0000244 C00255 AUNGANRZJHBGPY-SCRDCRAPSA-N RM0135919 ribothymidine Ribothymidine C10H14N2O6 258.0852 Nucleic acids Pyrimidines Pyrimidine ribonucleosides 445408 45996 HMDB0000884 DWRXFEITVBNRMK-JXOAFFINSA-N RM0138932 S-(2-succinyl)cysteine - - - - - - - - S-adenosylhomocysteine S-Adenosylhomocysteine C14H20N6O5S 384.1216 Nucleic acids Purines Other purines 439155 16680 HMDB0000939 C00021 ZJUKTBDSGOFHSH-WFMPWKQPSA-N RM0136025 S-adenosylmethionine S-Adenosylmethionine C15H23N6O5S 399.1451 Nucleic acids Purines Other purines 34756 15414 HMDB0001185 C00019 MEFKEPWMEQBLKI-AIRLBKTGSA-O RM0138941 sarcosine Sarcosine C3H7NO2 89.0477 Organic acids Amino acids and peptides Amino acids 1088 15611 HMDB0000271 C00213 FSYKKLYZXJSNPZ-UHFFFAOYSA-N RM0135925 sedoheptulose 7-phosphate Sedoheptulose 7-phosphate C7H15O10P 290.0403 Carbohydrates Monosaccharides Monosaccharide phosphates 165007 15721 HMDB0258206 C05382 JDTUMPKOJBQPKX-GBNDHIKLSA-N RM0155901 serine Serine C3H7NO3 105.0426 Organic acids Amino acids and peptides Amino acids 5951 17115 HMDB0000187 C00065 MTCFGRXMJLQNBG-REOHCLBHSA-N RM0032433 sphinganine Sphinganine C18H39NO2 301.2981 Sphingolipids Sphingoid bases Sphinganines 91486 16566 HMDB0000269 LMSP01020001 C00836 OTKJDMGTUTTYMP-ZWKOTPCHSA-N RM0135445 sphingosine Sphingosine C18H37NO2 299.2824 Sphingolipids Sphingoid bases Sphingosines 5280335 16393 HMDB0000252 LMSP01010001 C00319 WWUZIQQURGPMPG-KRWOKUGFSA-N RM0135443 succinate Succinic acid C4H6O4 118.0266 Organic acids TCA acids TCA acids 1110 15741 HMDB0000254 LMFA01170043 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N RM0134982 targinine Targinine C7H16N4O2 188.1273 Organic acids Amino acids and peptides Amino acids 132862 28229 HMDB0029416 C03884 NTNWOCRCBQPEKQ-YFKPBYRVSA-N RM0136489 taurine Taurine C2H7NO3S 125.0147 Organic acids Sulfonic acids Sulfonic acids 1123 15891 HMDB0000251 C00245 XOAAWQZATWQOTB-UHFFFAOYSA-N RM0118223 thiamine Thiamine C12H17N4OS 265.1123 Nucleic acids Pyrimidines Thiamines 1130 18385 HMDB0000235 C00378 JZRWCGZRTZMZEH-UHFFFAOYSA-N RM0135917 threonine Threonine C4H9NO3 119.0582 Organic acids Amino acids and peptides Amino acids 6288 16857 HMDB0000167 C00188 AYFVYJQAPQTCCC-GBXIJSLDSA-N RM0135900 tryptophan Tryptophan C11H12N2O2 204.0899 Organic acids Amino acids and peptides Amino acids 6305 16828 HMDB0000929 C00078 QIVBCDIJIAJPQS-VIFPVBQESA-N RM0136024 tyrosine Tyrosine C9H11NO3 181.0739 Organic acids Amino acids and peptides Amino acids 6057 17895 HMDB0000158 C00082 OUYCCCASQSFEME-QMMMGPOBSA-N RM0135896 UDP UDP C9H14N2O12P2 404.0022 Nucleic acids Pyrimidines Pyrimidine rNDP 6031 17659 HMDB0000295 C00015 XCCTYIAWTASOJW-XVFCMESISA-N RM0135932 UDP-glucose UDP-glucose C15H24N2O17P2 566.0550 Nucleic acids Pyrimidines Pyrimidine rNDP 53477679 167608 HMDB0000286 C00029 HSCJRCZFDFQWRP-LPTOLDDLSA-N RM0135928 UDP-glucuronate UDP-glucuronic acid C15H22N2O18P2 580.0343 Nucleic acids Pyrimidines Pyrimidine rNDP 17473 17200 HMDB0000935 C00167 HDYANYHVCAPMJV-LXQIFKJMSA-N RM0157921 UDP-N-acetylglucosamine UDP-N-acetylglucosamine C17H27N3O17P2 607.0816 Nucleic acids Pyrimidines Pyrimidine rNDP 445675 16264 HMDB0000290 LMSL01010002 C00043 LFTYTUAZOPRMMI-CFRASDGPSA-N RM0133219 UMP UMP C9H13N2O9P 324.0359 Nucleic acids Pyrimidines Pyrimidine rNMP 6030 16695 HMDB0000288 C00105 DJJCXFVJDGTHFX-XVFCMESISA-N RM0135929 uracil Uracil C4H4N2O2 112.0273 Nucleic acids Pyrimidines Other pyrimidines 1174 17568 HMDB0000300 C00106 ISAKRJDGNUQOIC-UHFFFAOYSA-N RM0135934 uric acid Uric acid C5H4N4O3 168.0283 Nucleic acids Purines Xanthines 1175 17775 HMDB0000289 C00366 LEHOTFFKMJEONL-UHFFFAOYSA-N RM0160856 uridine Uridine C9H12N2O6 244.0695 Nucleic acids Pyrimidines Pyrimidine ribonucleosides 6029 16704 HMDB0000296 C00299 DRTQHJPVMGBUCF-XVFCMESISA-N RM0135933 UTP UTP C9H15N2O15P3 483.9685 Nucleic acids Pyrimidines Pyrimidine rNTP 6133 15713 HMDB0000285 C00075 PGAVKCOVUIYSFO-XVFCMESISA-N RM0160877 valine Valine C5H11NO2 117.0790 Organic acids Amino acids and peptides Amino acids 6287 16414 HMDB0000883 C00183 KZSNJWFQEVHDMF-BYPYZUCNSA-N RM0136018 xanthine Xanthine C5H4N4O2 152.0334 Nucleic acids Purines Xanthines 1188 17712 HMDB0000292 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N RM0135930 xanthosine Xanthosine C10H12N4O6 284.0757 Nucleic acids Purines Purine ribonucleosides 64959 18107 HMDB0000299 UBORTCNDUKBEOP-UUOKFMHZSA-N RM0161017 METABOLITES_END #END