#METABOLOMICS WORKBENCH BryanCalico_20240812_101546 DATATRACK_ID:5094 STUDY_ID:ST003405 ANALYSIS_ID:AN005589 PROJECT_ID:PR002104 VERSION 1 CREATED_ON August 13, 2024, 1:57 pm #PROJECT PR:PROJECT_TITLE Specific activation of the integrated stress response uncovers regulation of PR:PROJECT_TITLE central carbon metabolism and lipid droplet biogenesis PR:PROJECT_SUMMARY The integrated stress response (ISR) enables cells to cope with a variety of PR:PROJECT_SUMMARY insults, but its specific contribution to downstream cellular outputs remains PR:PROJECT_SUMMARY unclear. Using a synthetic tool, we selectively activate the ISR without PR:PROJECT_SUMMARY co-activation of parallel pathways and define the resulting cellular state with PR:PROJECT_SUMMARY multi-omics profiling. We identify time- and dose-dependent gene expression PR:PROJECT_SUMMARY modules, with ATF4 driving only a small but sensitive subgroup that includes PR:PROJECT_SUMMARY amino acid metabolic enzymes. This ATF4 response affects cellular bioenergetics, PR:PROJECT_SUMMARY rerouting carbon utilization towards amino acid production and away from the PR:PROJECT_SUMMARY tricarboxylic acid cycle and fatty acid synthesis. We also find an PR:PROJECT_SUMMARY ATF4-independent reorganization of the lipidome that promotes DGAT-dependent PR:PROJECT_SUMMARY triglyceride synthesis and accumulation of lipid droplets. While DGAT1 is the PR:PROJECT_SUMMARY main driver of lipid droplet biogenesis, DGAT2 plays an essential role in PR:PROJECT_SUMMARY buffering stress and maintaining cell survival. Together, we demonstrate the PR:PROJECT_SUMMARY sufficiency of the ISR in promoting a previously unappreciated metabolic state. PR:INSTITUTE Calico Life Sciences PR:LAST_NAME King PR:FIRST_NAME Bryan PR:ADDRESS 1130 Veterans Blvd, South San Francisco, California, 94080, USA PR:EMAIL bryan@calicolabs.com PR:PHONE (650) 754-6200 #STUDY ST:STUDY_TITLE Specific activation of the integrated stress response uncovers regulation of ST:STUDY_TITLE central carbon metabolism and lipid droplet biogenesis ST:STUDY_SUMMARY The integrated stress response (ISR) enables cells to cope with a variety of ST:STUDY_SUMMARY insults, but its specific contribution to downstream cellular outputs remains ST:STUDY_SUMMARY unclear. Using a synthetic tool, we selectively activate the ISR without ST:STUDY_SUMMARY co-activation of parallel pathways and define the resulting cellular state with ST:STUDY_SUMMARY multi-omics profiling. We identify time- and dose-dependent gene expression ST:STUDY_SUMMARY modules, with ATF4 driving only a small but sensitive subgroup that includes ST:STUDY_SUMMARY amino acid metabolic enzymes. This ATF4 response affects cellular bioenergetics, ST:STUDY_SUMMARY rerouting carbon utilization towards amino acid production and away from the ST:STUDY_SUMMARY tricarboxylic acid cycle and fatty acid synthesis. We also find an ST:STUDY_SUMMARY ATF4-independent reorganization of the lipidome that promotes DGAT-dependent ST:STUDY_SUMMARY triglyceride synthesis and accumulation of lipid droplets. While DGAT1 is the ST:STUDY_SUMMARY main driver of lipid droplet biogenesis, DGAT2 plays an essential role in ST:STUDY_SUMMARY buffering stress and maintaining cell survival. Together, we demonstrate the ST:STUDY_SUMMARY sufficiency of the ISR in promoting a previously unappreciated metabolic state. ST:INSTITUTE Calico Life Sciences ST:LAST_NAME Bryan ST:FIRST_NAME King ST:ADDRESS 1170 Veterans Blvd, South San Francisco, CA 94080 ST:EMAIL bryan@calicolabs.com ST:PHONE (650) 754-6200 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - WT_0h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-07_WT_0h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-07_WT_0h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_0h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-38_WT_0h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-38_WT_0h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_0h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-61_WT_0h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-61_WT_0h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_0h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-16_KO_0h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-16_KO_0h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_0h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-42_KO_0h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-42_KO_0h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_0h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-62_KO_0h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-62_KO_0h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_30m_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-20_WT_30m_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-20_WT_30m_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_30m_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-45_WT_30m_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-45_WT_30m_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_30m_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-64_WT_30m_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-64_WT_30m_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_30m_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-14_KO_30m_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-14_KO_30m_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_30m_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-31_KO_30m_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-31_KO_30m_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_30m_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-57_KO_30m_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-57_KO_30m_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_4h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-18_WT_4h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-18_WT_4h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_4h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-40_WT_4h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-40_WT_4h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_4h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-48_WT_4h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-48_WT_4h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_4h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-09_KO_4h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-09_KO_4h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_4h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-43_KO_4h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-43_KO_4h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_4h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-49_KO_4h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-49_KO_4h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_8h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-12_WT_8h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-12_WT_8h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_8h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-27_WT_8h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-27_WT_8h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_8h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-58_WT_8h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-58_WT_8h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_8h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-22_KO_8h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-22_KO_8h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_8h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-29_KO_8h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-29_KO_8h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_8h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-50_KO_8h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-50_KO_8h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - WT_24h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-15_WT_24h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-15_WT_24h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - WT_24h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-39_WT_24h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-39_WT_24h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - WT_24h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-66_WT_24h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-66_WT_24h_supp_3.mzML SUBJECT_SAMPLE_FACTORS - KO_24h_supp_1 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-06_KO_24h_supp_1.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-06_KO_24h_supp_1.mzML SUBJECT_SAMPLE_FACTORS - KO_24h_supp_2 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-36_KO_24h_supp_2.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-36_KO_24h_supp_2.mzML SUBJECT_SAMPLE_FACTORS - KO_24h_supp_3 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 RAW_FILE_NAME(pos_raw_file)=X0197-M002B-56_KO_24h_supp_3.mzML; RAW_FILE_NAME(neg_raw_file)=X0197-M003B-56_KO_24h_supp_3.mzML #COLLECTION CO:COLLECTION_SUMMARY Cells were washed with room temperature PBS followed by quenching in 80% CO:COLLECTION_SUMMARY methanol containing internal standards (D4-L-tyrosine, 15N4-L-arginine and CO:COLLECTION_SUMMARY D5-benzoic acid; Sigma-Aldrich) maintained at -20C. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were treated with 0.05 nM AP20187 spiked into media at indicated timepoint TR:TREATMENT_SUMMARY to activate dimerizable PERK prior to harvest. For 0h timepoint, cells were TR:TREATMENT_SUMMARY treated with vehicle (ethanol). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Cells were scraped, transferred to microcentrifuge tubes, then centrifuged at SP:SAMPLEPREP_SUMMARY 16,000 x g at 4℃ for 15 min. Supernatants were dried down under nitrogen at SP:SAMPLEPREP_SUMMARY 4℃. Dried extracts were resuspended at 5x concentration in 40% methanol/40% SP:SAMPLEPREP_SUMMARY acetonitrile/20% water containing additional standards (D5-L-phenylalanine, SP:SAMPLEPREP_SUMMARY D4-L-lysine and D5-succinate; Sigma-Aldrich). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% Water; 20 mM ammonium carbonate (pH 9.2) CH:SOLVENT_B 95% Acetonitrile/5% Solvent A CH:FLOW_GRADIENT t = −6, 84.2% B; t = 0, 84.2% B; t = 2.5, 76.8% B; t = 5, 68.4% B, t = 7.5, CH:FLOW_GRADIENT 60% B; t = 10, 52.6% B; t = 15, 36.8% B; t = 20; 21% B; t = 22, 15.8% B; t = CH:FLOW_GRADIENT 22.5, 84.2% B; t = 24; 84.2% B. CH:FLOW_RATE 150 μL/min CH:COLUMN_TEMPERATURE 37℃ #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS Data was acquired using data-dependent acquisition (DDA) mode with the following MS:MS_COMMENTS parameters: resolution = 70,000, AGC target = 3.00 × 10 maximum IT (ms) = 100, MS:MS_COMMENTS scan range = 70–1050. The MS2 parameters were as follows: resolution = 17,500, MS:MS_COMMENTS AGC target = 1.00 × 105, maximum IT (ms) = 50, loop count = 6, isolation window MS:MS_COMMENTS (m/z) = 1, (N)CE = 20, 40, 80; underfill ratio = 1.00%, Apex trigger(s) = MS:MS_COMMENTS 3–10, dynamic exclusion(s) = 25. (N)CE = 20, 50, 100. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS log2 peak area top MS_METABOLITE_DATA_START Samples WT_0h_supp_1 WT_0h_supp_2 WT_0h_supp_3 KO_0h_supp_1 KO_0h_supp_2 KO_0h_supp_3 WT_30m_supp_1 WT_30m_supp_2 WT_30m_supp_3 KO_30m_supp_1 KO_30m_supp_2 KO_30m_supp_3 WT_4h_supp_1 WT_4h_supp_2 WT_4h_supp_3 KO_4h_supp_1 KO_4h_supp_2 KO_4h_supp_3 WT_8h_supp_1 WT_8h_supp_2 WT_8h_supp_3 KO_8h_supp_1 KO_8h_supp_2 KO_8h_supp_3 WT_24h_supp_1 WT_24h_supp_2 WT_24h_supp_3 KO_24h_supp_1 KO_24h_supp_2 KO_24h_supp_3 Factors Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:0.5 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:4 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:8 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:WT | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 Sample source:U2OS Osteosarcoma Cell Line | ATF4:KO | Treatment_time:24 Propenoic acid 20.70292217 20.76968018 20.73361151 20.79888517 20.81489642 21.65445204 21.13882971 21.11414805 21.07513146 20.94116226 21.07581729 20.94542035 21.26760268 20.9079498 20.93370029 21.01890598 20.89457134 20.92279516 20.87476949 20.91529122 20.84006937 20.85435984 21.12429457 20.92131532 20.9322508 20.85994316 20.60136593 20.61126586 20.72595158 20.80608356 Glycine 21.94849975 21.94837115 21.91007092 21.46766885 21.42611219 22.37118971 21.89573844 21.83653766 21.81704532 21.31641937 21.38995582 21.26173096 22.10368624 22.11944825 22.1386157 21.43258943 21.45215274 21.4532224 22.1507453 22.14693763 22.13777745 21.24998144 21.6212827 21.19595337 21.88868454 21.83739223 21.84041826 20.90910028 20.91500102 20.8590092 Diacetyl 20.49544677 20.46109907 20.27646224 20.45956407 20.90868021 19.98919733 20.36827345 20.10321992 19.93086896 20.12671503 20.11754434 20.2440473 20.41622902 20.07072877 20.14021364 20.48327652 20.20779632 20.21115278 20.3305642 20.27878788 20.15921308 20.08009095 20.10395239 20.11714068 20.51454311 20.16649304 20.38586227 20.45631769 20.26676624 20.20693625 Butyric acid 23.14277285 23.16361958 22.93171779 23.06036363 23.05004176 22.71820466 23.25612762 22.99921839 22.89895043 23.14929235 22.99599827 23.17911638 23.06917947 22.82190591 23.05404201 23.00212878 23.06401446 22.95470724 23.01395149 23.04580215 23.15528225 22.93079553 22.90179505 22.84289555 23.17426237 22.8000096 23.05138969 22.94412053 22.82981717 22.85164335 Alanine 24.38044851 24.41249917 24.39710128 24.1870897 24.21776975 24.59580506 24.33649771 24.32205095 24.284125 24.16787581 24.12648566 24.03143249 24.39077655 24.45824238 24.36706982 24.14080372 24.13557168 24.08817002 24.41025375 24.43118322 24.37617071 24.05411159 24.23667073 24.02661681 24.22875177 24.17662348 24.11945458 23.99065011 23.95368955 23.91948822 Pyruvate 22.11412819 22.0587343 21.96416563 22.35805676 22.36574774 22.80124102 22.40424232 22.22372659 22.14732481 22.44635943 22.52023272 22.3737764 22.36607364 22.06023645 22.01548192 22.44343113 22.31119716 22.24030556 22.02283392 22.1300129 21.96921014 22.23491725 22.49387658 22.11676022 21.75101083 21.65350562 21.49426416 21.89113297 22.00633361 22.04919962 Oxalate 20.39263803 20.24408549 20.49087254 20.53944413 20.33841092 21.18408959 20.23045749 20.16463353 20.54870446 20.20402973 20.44888546 20.37310517 20.16588333 20.03425072 20.47136922 20.07216925 20.36234131 20.64139857 20.15093646 20.05648987 20.01272836 19.9420909 20.45590674 20.58074127 20.65629185 20.44902304 20.38665152 20.17109477 20.41334941 20.71275116 Lactate 27.65050168 27.63348563 27.56685352 27.44990567 27.53768384 27.95467228 27.81349185 27.71710071 27.60482105 27.51115327 27.47134776 27.34047074 27.79732322 27.39660831 27.39187092 27.39268427 27.25104676 27.24088637 27.47158096 27.44413529 27.28202381 27.13044503 27.4452229 26.98117834 27.04673785 26.9745661 26.75133719 26.61804131 26.76141032 26.77818865 Succinic acid semialdehyde 20.49888669 20.52474698 20.59822667 20.57674266 20.60168556 21.50484905 20.93543162 20.79723019 20.93292307 20.75035748 20.84545588 20.8575994 21.00086739 20.65858807 20.68110337 20.69797662 20.74237883 20.68585931 20.64156703 20.6525391 20.64278339 20.56250668 20.91822224 20.57957502 20.59295642 20.57696254 20.59597461 20.33326074 20.58762131 20.56882639 Serine 21.63868128 21.64641182 21.71815291 21.56868736 21.52075043 22.46154602 21.87125299 21.92897742 21.98164732 21.59173679 21.61179153 21.7027695 22.23005577 22.23847253 22.20950275 21.77880987 21.76751537 21.83000061 22.35202119 22.31132052 22.38827814 21.64706608 21.83322858 21.61485798 22.30126913 22.26845476 22.22709633 21.46299482 21.47053526 21.54670598 Hypotaurine 19.26543392 19.3157864 19.06945059 19.17017523 19.37940243 19.89739874 19.37910056 19.4911464 19.58702127 19.13915458 19.15913207 19.21875966 19.21488811 19.44899986 19.14728071 19.10482699 19.17394532 19.11171643 19.07052308 19.06747441 19.24509364 19.08790888 19.30877563 18.92457867 18.54613296 18.4508942 18.56612885 18.92081696 18.81157941 18.90244587 Glyceric acid 16.34074536 16.53272534 16.46589966 16.34738955 16.4783802 16.70625275 16.39048427 16.29298253 16.26523488 16.37877045 16.42707788 16.19949817 16.56471365 16.26470144 16.36287862 16.64533157 16.36169966 16.42312143 16.61795715 16.57263316 16.28220499 16.43519411 16.49491746 16.24165576 16.34020422 16.39641272 16.21424515 16.3792123 16.37225771 16.34738144 3-Hydroxybutyric acid 18.37565993 18.39459379 18.77928623 18.30340911 18.80724455 18.76484234 18.54459649 18.46827538 18.66176244 18.32839773 18.37247095 18.38553713 18.56271652 18.21663027 18.22446234 18.37410275 18.24676017 18.74335523 18.39511138 18.36942482 18.2721982 18.14949828 18.50098918 18.33553415 18.17454736 18.36681831 18.05601698 17.85482207 18.07180407 18.16550861 3-Hydroxyisobutyric acid 17.83073182 17.92108156 17.87734752 17.61697369 17.70103905 18.49977729 18.05025305 18.08627636 17.90452594 17.65516295 17.76143791 17.68016591 17.86694119 17.73893709 17.95187119 17.47878776 17.57119169 17.68007628 17.83453355 17.84225979 17.5655707 17.56511138 17.75722559 17.49377289 17.55562079 17.68365335 17.15014409 17.11644804 17.22218937 17.37847532 Uracil 17.54508514 17.52811699 17.47542768 17.59776706 17.63226839 18.2458782 17.83356543 17.7590032 17.69215265 17.6302259 17.72187614 17.67858929 17.8887935 17.59610784 17.53264925 17.65056501 17.55653774 17.56282608 17.55407108 17.56276973 17.48664982 17.49768765 17.86471816 17.40876652 17.53468937 17.53155149 17.25082578 17.58084234 17.43008612 17.50611917 Creatinine 18.99634685 19.14458434 18.98451138 19.02042709 19.12513738 19.44016544 19.31971305 19.33203505 19.24969839 19.07809102 19.11820208 19.11385533 19.4398906 19.35101982 19.21821925 19.15906476 19.25923424 19.05725091 19.15779763 19.22221355 19.19974437 19.00964635 19.28177003 18.9847835 18.95449213 19.09499468 18.76421396 18.60037971 18.74748414 18.83790506 Proline 24.05478729 24.12775303 24.05540011 23.69962 23.70362566 24.4487708 24.20533866 24.29427872 24.14760026 23.76644206 23.79614569 23.71103559 24.36946143 24.4338937 24.37973755 23.91005683 24.04180267 24.03028927 24.34049084 24.38000995 24.36279169 23.79138301 24.11864694 23.77657249 24.0036766 24.0315772 23.93353281 23.54860828 23.55659025 23.49399675 Fumaric acid 21.87394448 21.89079297 21.91116411 21.58605452 21.6156696 22.40648829 21.78747826 21.846316 21.81323074 21.53973437 21.57588 21.59379697 21.72321847 21.83599592 21.74237616 21.6375656 21.75534432 21.82273993 21.54006133 21.61417378 21.62760769 21.52906458 21.78091096 21.52654377 21.04355869 21.06453161 21.00177446 21.35357344 21.28115097 21.28338274 Maleic acid 18.84903737 18.79567179 18.75515582 19.37124503 19.37119862 20.03707585 18.94325393 18.96532597 18.94073127 19.40509925 19.39186096 19.43991646 19.28963267 19.25563719 19.24641907 19.51766879 19.47845451 19.58951663 19.21094343 19.13541543 19.12590703 19.47086054 19.63937085 19.44709937 18.93893202 18.84803155 18.93372982 19.39601244 19.32551038 19.3527252 Valine 23.41260602 23.43547303 23.39538364 23.17041472 23.24570429 23.86555998 23.6002328 23.60602278 23.51719996 23.26279782 23.3065959 23.25510826 23.86954603 23.7586617 23.7107148 23.38250213 23.40968563 23.39090261 23.83693102 23.83994121 23.84303898 23.23232328 23.4947765 23.14847519 23.73329539 23.7394678 23.58082774 22.99829904 23.13184566 23.09091423 Betaine 17.712935 17.89271215 17.74041807 17.48425734 17.49480677 17.94470161 17.87024514 17.97237309 17.92904715 17.40785524 17.50661231 17.44939906 17.96190853 17.89254986 17.90797556 17.38095034 17.52902144 17.54318018 17.9238074 17.99561492 18.00009871 17.41273109 17.59030698 17.35058341 17.75707123 17.65726 17.66234795 17.17462111 17.22531425 17.31797313 Threonine 23.77328049 23.74983292 23.78046568 23.41755884 23.46994135 24.22964309 23.86939155 23.87501136 23.92086029 23.52547099 23.5433414 23.60064388 24.20374229 24.16359056 24.20967453 23.64201819 23.63081335 23.70341317 24.27329947 24.23967529 24.35627343 23.50564791 23.7718905 23.57497099 24.12170503 24.11810446 24.17448427 23.29283737 23.28046099 23.35675701 Succinate 22.33678234 22.4237489 22.92098546 22.21349778 22.23324488 23.21529851 22.14470943 22.25631049 22.29019903 21.92928361 21.97289532 21.94158739 22.37309521 22.12065238 22.07428212 22.04143741 21.91239161 22.32649107 22.2889138 22.51954568 22.23857384 22.18826602 22.46184561 22.10023836 22.10900788 22.01991763 21.90470141 21.73232013 21.89541035 22.09222178 Nicotinamide 20.58514582 20.69804702 20.85409822 20.78270003 20.98380777 21.06194992 21.34540998 21.17718668 21.35973616 21.12942877 21.19125384 21.42694689 21.26363499 20.87471735 21.01784673 21.00527177 21.02627707 21.07243277 20.85529158 20.86191278 21.00258447 20.80282605 21.10857949 20.82479553 20.75597606 20.88970151 20.83458321 20.36631701 20.78130318 20.98820308 Benzoic acid 23.71000878 23.56048806 24.00969452 23.60871787 23.64430377 23.51139955 23.59091673 24.58573266 23.7681715 23.49966441 23.73682006 23.7731222 24.68619369 24.84551675 23.70786726 24.21999269 23.82057048 24.09146686 24.354454 24.20654864 23.94480972 23.87223177 24.09401613 23.81646076 23.79955317 23.80836258 23.69466278 23.73077226 23.89970431 24.6729649 Thymine 17.29077162 17.33766328 17.22279593 17.38208346 17.29954874 17.37310198 17.57494143 17.33031951 17.55387241 17.73464978 17.67197518 17.66300654 17.91892582 17.65442024 17.67014155 17.78653696 17.67479947 17.62426937 17.63226573 17.79512697 17.67609837 17.63246466 17.77717835 17.86200419 17.83371018 17.93913986 17.89476199 17.75165326 17.7389676 18.26564952 Taurine 25.52119269 25.59056067 25.56494851 25.54208143 25.57750017 26.26033784 25.64010424 25.63850275 25.62597677 25.5033877 25.50935206 25.43786545 25.51306336 25.60181646 25.49381295 25.39852047 25.4853596 25.5280582 25.2958317 25.3831905 25.32058725 25.31943949 25.55932445 25.27765689 24.66965877 24.60991129 24.65047725 25.01528182 25.00653411 25.02047881 Oxalacetic acid 15.03153766 14.32706795 15.35017345 15.09124619 15.53775789 16.67733555 14.6453485 14.49687096 14.82851258 15.07460601 16.10036061 15.88764753 15.06726021 14.58301939 14.73380698 15.33952044 15.42709835 15.99806364 15.17940997 15.4182787 14.4065263 15.37403401 15.93937395 15.83997541 15.4185232 14.8312217 14.93839824 15.39547269 15.48799835 15.93697691 Creatine 24.02184836 24.16131413 24.19243791 23.90530473 23.96995708 24.26159798 23.92752878 24.01350005 24.07943319 23.83805987 23.84097889 23.8394636 23.94008334 24.05461392 23.96262396 23.8184947 23.87269301 23.85135684 23.90525065 23.9703372 24.02489126 23.76765297 24.00234188 23.72589345 23.6698071 23.7188861 23.77805196 23.77388492 23.79007401 23.74426434 Pyroglutamate 25.52566167 25.67116558 25.54264827 25.52978845 25.59935388 26.10021365 25.79426503 25.82181981 25.75427792 25.67638196 25.65729402 25.60395917 25.96482408 25.59725501 25.62408861 25.57314292 25.50102952 25.46913265 25.55276395 25.62643328 25.62096525 25.40384356 25.63467891 25.33399866 25.43561418 25.41462395 25.26055507 25.05750412 25.22075264 25.27662552 Asparagine 21.59507977 21.64805163 21.60769107 20.86052921 20.76063793 21.49957209 21.69532516 21.67255364 21.78058182 20.9115968 20.90794568 20.94479274 22.15067868 22.05607488 22.09143926 21.13568252 21.15276079 21.25763228 22.20457741 22.22945827 22.26506386 21.05833432 21.27998953 21.05576782 22.30521595 22.35716926 22.28528142 20.93310035 20.95299544 21.00470002 Ketoleucine 23.92892123 24.02929464 24.00007687 23.14778051 23.11092212 24.02957588 24.19521193 24.17188519 24.1766638 23.13949749 23.1640413 23.34785369 24.35493698 23.9920519 24.06190758 23.23481202 23.20791575 23.30674107 24.09165038 24.11057841 24.05728728 23.01924407 23.5001611 23.08398079 24.0981219 24.24651287 24.16799016 22.83731581 23.02568334 23.07879694 Heptanoic acid 16.55759961 16.76876495 16.79591292 16.69187671 16.62335463 12 16.56549958 16.56343359 16.59751327 16.49053754 16.76641891 16.89821212 16.49187499 16.67059585 16.73424901 16.56522587 16.56517845 16.81883462 16.64442898 16.71210178 16.77100952 16.56851597 16.65415481 16.64975339 16.58408294 16.6978776 16.61477128 16.50753856 16.65165043 16.73320104 Ornithine 15.19585577 15.65037392 15.47334469 15.5984634 15.56790074 16.32615638 15.92872293 15.73696494 15.75301634 15.58542346 15.76202754 15.63565082 16.17337962 15.95786085 16.07142292 15.814284 15.77704949 15.90582299 15.85682215 16.09692615 15.87468208 15.62033093 15.879419 15.63426146 15.88751227 15.76304628 15.67995219 15.39601571 15.49106711 15.43220659 Aspartic acid 25.68003667 25.68180642 25.7132213 26.28852043 26.26009501 26.94661853 25.82713091 25.85282788 25.84837002 26.2870127 26.29914484 26.33941279 26.12937421 26.15555928 26.13799909 26.40642081 26.42538919 26.46979271 26.06689805 26.03652428 26.0654919 26.36544553 26.5330577 26.33532165 25.79312381 25.76496187 25.72504042 26.22773682 26.18648606 26.23517385 Adenine 17.21922895 18.50833932 18.86210306 17.47767391 18.52697913 18.21605502 17.67578942 18.59320793 18.95326406 17.35856576 17.86510863 18.71666877 17.86083455 18.4131314 18.4674354 17.17657448 18.42489413 18.40639642 17.42098203 17.98152164 18.75237809 17.49408503 17.67720907 18.17248306 17.38538717 18.16029292 18.79618966 16.66196376 17.65679722 18.36520094 Malate 25.92800152 25.90920523 25.94285121 25.63810675 25.69267541 26.32884815 25.84497876 25.87871506 25.8769182 25.65125659 25.62942033 25.65035223 25.71123225 25.81404484 25.79414087 25.70872366 25.768316 25.82168943 25.655122 25.66650716 25.64193807 25.55737909 25.82191263 25.55315162 25.09397827 25.09037462 25.03545675 25.37798732 25.33879214 25.32971273 Phosphoethanolamine 18.203466 17.7610363 17.72454425 18.89539176 18.30789646 19.62958908 18.49997371 18.51867777 18.86541952 19.26420318 19.22311408 19.62043284 19.07365046 18.47983366 18.64069684 19.67725854 19.23366838 19.37273795 19.52704454 18.97198683 19.24589401 20.33126468 20.2074733 19.9905517 20.80744838 20.68047156 20.55518579 21.91054841 21.83606847 21.70300511 2-Oxoglutarate 23.54324793 23.5632469 23.46799553 22.72337816 22.74991801 23.36506047 23.36218985 23.3444399 23.2130465 22.61896357 22.66938207 22.57652667 23.12500901 23.17980448 23.13294727 22.72040595 22.80851441 22.73667412 22.91687872 23.06356427 22.85049924 22.51815211 22.79159982 22.50042117 22.53488038 22.59573974 22.40436538 22.47233089 22.45596817 22.32008863 Caprylic acid 21.73629013 21.76832922 21.80042924 21.68977995 21.80203834 23.13305957 22.95255704 22.63813769 22.90900265 22.76012978 21.94688299 21.91861606 22.10036446 22.07489047 21.88719049 21.9461739 21.90264551 22.23339382 22.19171183 22.56063371 22.39680949 21.55546387 21.75735308 22.00845718 22.34560571 21.67613647 22.5682353 22.13823742 22.05137176 22.69725087 Lysine 19.21520459 19.35254068 19.21497227 19.1124228 19.14442595 20.53171044 19.62102597 19.63753199 19.53987408 19.28622087 19.35269705 19.21011943 19.98533723 19.63264426 19.67172256 19.36468373 19.33476879 19.41937041 19.58259741 19.58532305 19.51351798 18.98320169 19.51402088 19.03466985 19.58376684 19.64516289 19.39953858 18.75882453 19.00260078 18.99029002 Glutamine 25.4873121 25.54556702 25.54411499 25.55199229 25.59876756 26.11172837 25.7252536 25.7544806 25.82775476 25.69851 25.71859224 25.78696114 26.05484971 25.94899694 25.98710715 25.71996164 25.72177926 25.74610382 26.17800144 26.09531798 26.20030911 25.7031004 25.82962374 25.63858484 26.02301826 25.9833541 26.03097168 25.50137206 25.51768344 25.59870226 Methionine 22.02674445 22.0161234 21.89046849 21.78720034 21.81450218 22.41480302 22.14719374 22.16565643 22.01207633 21.85502775 21.82612056 21.79803121 22.50664112 22.35622197 22.31151066 21.96122261 21.98296234 21.92676063 22.43896897 22.39822871 22.39605035 21.80267915 22.03452058 21.69444472 22.37776961 22.39616326 22.13031588 21.61697963 21.70135818 21.61503541 2-Hydroxyglutarate 21.63356777 21.9475878 22.06850458 20.99165911 20.91736844 21.75873203 21.71655407 21.76311752 21.74143438 20.90770781 20.93733323 20.83578135 21.53568699 21.50273567 21.58460737 20.71583624 20.78706719 20.93928794 21.43463586 21.64304409 21.49797691 20.75701566 20.97317639 20.72863957 21.28749258 21.36425544 21.28157691 20.41683669 20.45381984 20.55343395 D4-DL-Lysine 15.82096423 15.90663081 15.8229722 15.90153784 15.84886283 17.38694932 15.94219312 15.93932023 15.86276154 15.9183511 15.78538551 15.69264828 15.96658809 16.07925543 15.96863902 15.76847219 15.88453565 15.83053378 15.95075451 15.87058183 15.77864577 15.60278097 16.23121547 15.82223559 15.87297917 16.00375637 15.75120171 15.60243485 15.7815123 15.80227545 Glutamate 28.36793152 28.43159745 28.41861662 28.32209333 28.34481155 28.99561673 28.31387462 28.33756651 28.36521016 28.14496936 28.17835651 28.2345194 28.42961872 28.47399317 28.43523927 28.23951127 28.33369819 28.33159764 28.33565354 28.3699273 28.36514486 28.1839647 28.37668343 28.13913365 28.24317733 28.27765873 28.26120886 28.07051751 28.11013455 28.10621467 Xanthine 19.7721159 19.88646018 19.62641534 19.77046428 19.8685968 12 20.08501351 20.01951302 19.82347755 19.92031505 19.92038221 19.68029395 20.13258225 19.69019379 19.72813684 19.78865591 19.67608028 19.61187121 19.6804721 19.79072831 19.4522831 19.60032492 19.81918089 19.45672953 19.52812606 19.52326139 19.13695107 19.2339486 19.2772901 19.31039353 3-Hydroxyphenylacetic acid 17.04504488 16.76137805 17.36887808 17.2249445 18.12471122 18.17506797 17.15938356 17.18635503 18.66288043 17.5511857 18.58933249 18.55075465 17.20436248 17.20859383 17.21398287 17.67003108 18.48501177 18.55562079 17.10366399 17.39013497 17.03998513 17.83279066 18.46632607 18.57322233 17.06731684 17.13499277 17.33732232 17.57170971 18.01081371 18.07941365 L-Arabitol 18.27622907 18.40778109 18.06814552 18.0188778 18.03479493 18.33958649 18.42370992 18.51116836 18.23801121 18.11757573 18.02412023 17.87240585 18.60871866 18.55937581 18.46197135 18.16558912 18.08957139 17.98969281 18.31866072 18.37646034 18.21000479 17.92792866 18.09267973 17.77851593 18.1784091 18.15095458 17.83661335 17.6824967 17.56896401 17.4950085 3-Sulfinoalanine 20.37207181 20.39075137 20.44541047 20.93756276 21.01043591 21.69421365 20.78758427 20.76972245 20.74679394 21.13944487 21.11219067 21.05550934 21.15520179 21.10965836 21.08545787 21.14137266 21.16135012 21.25205137 21.43685219 21.20450712 21.30890294 21.1806035 21.41296775 21.22720859 20.65185393 20.57979653 20.56016266 20.75485683 20.74373324 20.79971926 Orotate 15.65065681 15.65920547 15.55003841 15.66037517 15.54059905 15.93100879 15.79488988 15.53200473 15.68656325 15.83133247 15.79624037 15.71429793 17.28129858 17.10807949 17.11612674 17.13895342 17.41694735 17.19216321 16.35629076 16.52665648 16.67056689 16.2705661 16.41292577 16.36245315 17.71574513 17.89280219 17.65351808 17.75292164 17.66626876 17.48461248 Histidine 20.23299014 18.81948809 18.43848363 19.44812677 18.37647995 19.4474769 19.77946458 18.90320629 18.65749248 19.55109814 18.93456482 18.31405087 20.35152268 19.25138691 19.06548697 19.97021045 18.68242083 18.55309454 20.53612719 19.91659759 19.14378116 19.19542463 19.27223978 18.28733545 20.34237082 19.36926865 18.97560092 19.82359377 18.45890219 12 Allantoin 21.24371471 21.17693827 21.04220041 21.04985902 20.57131381 20.7275442 21.53211106 21.25758063 21.04593443 20.77378886 21.02863235 20.99355865 21.49562414 21.28441083 21.19348129 20.93936722 21.27604302 21.21883355 21.39213488 21.4004705 20.85244255 20.7545702 21.3769568 20.64266729 21.1872471 20.84844157 20.56634675 20.28884256 20.24622667 20.05068118 Dihydroorotate 16.84828109 16.99191 16.82362613 16.86713694 16.8453481 17.33738929 16.97861341 16.85435403 16.78556501 16.69064225 17.02881949 16.82383086 17.46545344 17.6969149 17.64186422 17.69913735 17.88589406 17.7370609 17.20975037 17.32572748 17.11108456 17.18657145 17.40582912 17.05469341 16.93291641 17.11399947 16.93233525 17.39734979 17.43447654 17.2542709 Succinylacetone 17.88692899 17.98506147 19.12244619 17.87732046 18.26764382 17.62738871 18.39590866 18.30446622 18.6086961 18.23008246 18.10509965 18.32044856 18.64927164 18.55289186 18.56051045 18.27437886 18.09164909 18.87481742 18.3940946 18.71630422 18.77849137 18.58461345 18.67158566 18.62011868 18.52352403 18.38741563 18.457442 18.28487506 18.51736987 18.49634425 N-acetylvaline 17.61538751 17.72395752 18.01225096 17.3730057 17.49295825 17.27009154 17.54751624 17.79206979 17.59519999 17.25697096 17.41114928 17.50903643 17.61567319 17.50840412 17.5070611 17.18723773 17.37407939 17.70263297 17.38085538 17.70201877 17.65347872 17.08193604 17.0417198 17.13613799 17.23017014 17.1433052 17.31068863 16.86218774 16.81954607 16.77054806 Pelargonic acid 23.303139 23.27489125 23.36896238 23.26989029 23.24235554 24.02378261 23.12589694 23.03354735 23.37017801 23.02704712 23.38300746 23.33578437 23.20568827 23.22782773 23.2547638 23.32041688 23.28009576 23.54767062 23.35250566 23.34236811 23.35604757 23.21954152 23.25801287 23.12273212 23.45385776 23.40694443 23.25024506 22.8655933 23.11355905 23.45628221 Gly-ser 16.13347291 16.04951191 16.0459884 15.66804843 15.5052927 16.53854786 16.01835658 15.96234348 15.99279419 15.43769836 15.62216278 15.68979104 16.10350953 16.20532016 16.18127072 15.66674888 15.48554927 15.61546048 16.17826912 16.19931828 16.07680271 15.62459881 15.81950427 15.262323 16.08630908 16.06435958 16.0436805 15.34167504 15.14718505 15.25127537 N-acetylcysteine 17.33894022 17.4812354 17.48848044 16.30818833 16.87044214 17.31508556 17.43202431 18.05327912 17.89981649 17.07928636 16.83249835 16.99375661 18.33915083 17.92167562 17.93879682 16.92567658 16.77120523 17.07787986 18.10440887 18.05686242 18.01654495 16.63833393 16.94309999 16.74196386 17.65472572 17.4771268 17.60267406 16.05920763 16.25951255 16.38159391 Aminoadipic acid 19.39237233 19.50487474 19.52555952 17.61525514 17.7315 18.5485148 19.36684618 19.41397017 19.44437406 17.64015147 17.41305132 17.67146041 19.44991222 19.51692115 19.48432582 17.39478976 17.65792582 17.56250202 19.3923148 19.40527588 19.48702241 17.36326052 17.68841382 17.59840638 19.35869023 19.39345671 19.44188809 17.30029432 17.17833615 16.9495838 Phenylalanine 23.89312254 23.90384572 23.77206534 23.60965569 23.63853137 24.23851101 24.00947379 23.98738963 23.85904258 23.61291382 23.64516937 23.54588112 24.30359278 24.18101603 24.12445692 23.68850549 23.69949313 23.70943189 24.27322918 24.24914804 24.19819907 23.58108965 23.8712654 23.48748814 24.17086258 24.17103444 23.91351079 23.33221128 23.4198027 23.35536548 3-Hydroxymethylglutarate 21.83700583 21.8489143 21.87455939 22.02548718 22.01998141 22.72002575 21.93859494 21.97866438 21.9604592 22.0729855 22.09180515 22.01979092 22.02949096 21.94604143 21.94791681 22.10501937 22.01783008 22.03699254 22.00656253 22.07813338 21.89826629 22.03971779 22.3149957 21.9583219 21.79881202 21.67915179 21.55709472 22.09089679 21.98044643 21.93692184 N-acetyltaurine 17.47929341 17.54630114 17.46502938 17.16064777 17.31478361 17.85789189 17.61543881 17.62451024 17.42798349 17.2590753 17.27258636 17.18188579 17.72585602 17.37997757 17.43270258 17.36208696 17.32724726 17.33633848 17.2866535 17.35113348 17.13849727 16.90520528 17.25177132 17.07637982 16.76511478 16.70541503 16.39966452 16.69933405 16.70784146 16.70023216 Phosphoenolpyruvate 19.29349143 19.47086277 19.28132773 19.53629904 19.62098169 20.08661506 19.2265708 19.20531957 19.10757165 19.29964948 19.37373379 19.29351459 18.97835654 19.114384 18.98901858 19.15731378 19.26074169 19.23626884 19.09936756 18.92557644 18.94898429 19.13884112 19.40352062 19.12608102 18.75479333 18.77397584 18.54469046 18.98252634 19.01157346 18.81626289 Urate 20.94398143 20.6705025 20.59967056 20.67098769 20.55442971 20.99533544 21.04482716 20.6364922 20.55617613 20.62791288 20.6511887 20.45802105 21.11838286 20.61130132 20.46143211 20.668344 20.57371941 20.38335506 20.74931102 20.74050547 20.2930617 20.3821047 20.75943098 20.11960054 20.78402662 20.37726085 20.20058256 20.14377555 20.16875214 20.15752072 3-Methylhistidine 16.37985915 16.52186123 16.14582582 16.15790831 16.23782439 16.49132467 16.40604446 16.5584276 16.1598387 16.31415283 16.1185858 16.22433633 16.64048094 16.56751736 16.71301547 16.42345052 16.33332681 16.3388997 16.69349068 16.55989179 16.46036953 16.05433388 16.27848335 16.06165136 16.44283684 16.56635 16.15105913 16.09782366 15.90052882 15.69501626 Cysteic acid 17.49318163 17.67483362 17.49123511 17.28280239 17.29297354 18.20440741 17.07185365 17.24747877 17.0756998 16.81730769 17.0055723 16.6791868 17.14301366 17.22449929 17.34971034 16.53452956 16.81732799 16.91702674 17.20548812 17.27941576 17.26160429 16.49390198 17.02394145 16.7395602 16.62834775 16.84544688 16.68422758 15.87474548 16.18804351 16.07892526 Pyridoxine 20.81808594 20.9213877 20.76034707 20.72530509 20.89376173 21.30169434 21.12476249 21.08064173 20.92511387 20.92666989 20.97280743 20.81866682 21.21588799 20.95604278 20.94461404 20.88113562 20.88994774 20.80161917 20.8618419 20.89584298 20.76885135 20.65551456 20.97400918 20.59594537 20.75149298 20.69645406 20.43326082 20.40657081 20.58146116 20.47264486 Dihydroxyacetone phosphate 21.83885777 22.39443299 22.28514382 22.21185622 22.22236495 22.95676723 22.37291181 22.36248445 22.3381281 22.27173928 22.33263498 22.33891207 22.67287278 22.71858346 22.73438423 22.52921797 22.60358639 22.57646347 22.60494261 22.69796072 22.73847443 22.37769482 22.5952264 22.33475447 22.87287577 22.88984343 22.71746505 22.48722082 22.41817264 22.31794802 Glyceraldehyde 3-p 20.4364382 20.45223885 20.26331405 20.15120874 20.06351786 20.98495112 19.78946469 19.89566874 19.65622943 19.49451089 19.45056477 19.32339512 19.95580171 20.02374708 19.8805506 19.64046042 19.62736032 19.46886563 19.78406337 19.9201053 19.61181674 19.22501616 19.63369936 19.21758044 19.2925421 19.47784879 19.06591816 19.12950125 19.16697214 19.02359244 D5-Phenylalanine 20.59753612 20.57184139 20.49930468 20.58693551 20.56601466 21.2039927 20.54519168 20.50712391 20.41547255 20.5475113 20.51032908 20.43146904 20.55497884 20.64403284 20.52547959 20.51360039 20.5219501 20.50260786 20.55443428 20.58679456 20.51115653 20.57061303 20.76629596 20.51378264 20.54147254 20.63001255 20.41508914 20.6202064 20.57644502 20.53125544 Glycerol 3-phosphate 23.14031882 23.342577 23.2560343 23.21963221 23.27466266 22.73804493 23.04675866 23.16456249 23.17599216 22.99041035 23.02673213 23.12929921 23.06440942 23.25889018 23.18750567 23.00065579 23.19431516 23.2058277 23.272893 23.28991869 23.38779398 23.17038309 23.37808155 23.21678404 23.20948787 23.33788972 23.33009352 23.23168409 23.35112162 23.32761829 N-Acetylornithine 18.34300146 18.29237528 18.23413811 17.97407493 18.09290276 18.45659368 18.39686435 18.51646723 18.35318049 18.07025576 18.06503527 18.05434249 18.60563471 18.46864592 18.65315297 18.14947006 18.29777774 18.28162955 18.7192782 18.65404465 18.67775921 18.10367312 18.12104652 18.03590372 18.68168162 18.49717367 18.41826184 17.83425963 17.91265959 17.76888859 Arginine 20.24774169 20.37797409 20.20830418 20.17510422 20.26044236 20.98220191 20.62523449 20.63258348 20.47298912 20.32869643 20.40935299 20.2987063 20.87234272 20.59914011 20.62296248 20.42129234 20.44827224 20.40948015 20.55068937 20.63145552 20.47362091 20.21169866 20.57028192 20.18241557 20.69530562 20.72245224 20.42295082 20.00287767 20.21780613 20.17109432 Capric acid 20.76941899 20.74237924 20.76304567 20.6936554 20.79219642 21.60400127 20.81076685 20.65732074 20.80301907 20.7804077 20.61572785 20.68536701 20.71859715 20.62784566 20.73512989 20.64450644 20.6815121 20.85798204 20.58735726 20.53980334 20.75435296 20.59043343 20.76985449 20.72628802 20.77113529 20.69658863 20.58498222 20.34699397 20.41622477 20.52253137 Citrulline 17.71758387 17.82730471 17.57319818 17.62967278 17.70600523 18.45892371 17.84114921 17.71629899 17.70872229 17.64034557 17.73769627 17.5357163 18.18002341 18.03748713 17.98014306 17.73358379 17.67977677 17.82836673 18.02714805 18.05999115 18.01040756 17.57151137 17.6973056 17.38951988 17.90469268 17.87138104 17.63943202 17.11068975 17.33774289 17.31702294 N-acetylaspartate 25.33727835 25.27652713 25.32990731 25.08466227 25.0618107 25.72314544 25.30277668 25.36753846 25.30494339 25.01933468 25.02387971 24.96596989 25.29184336 25.20609638 25.28851902 24.9603565 24.98366314 24.89022781 25.22879007 25.27811322 25.14818159 24.94026986 25.13201093 24.87294048 25.17456047 25.13675414 25.13071305 24.99463959 25.01593954 24.94634384 Aconitate 21.26576483 21.06954745 20.86959111 21.18389869 21.06048353 21.7237429 20.93682293 20.82065608 20.66802581 21.11789448 21.14412017 20.77091801 19.93657729 19.64768239 19.67648484 20.28868179 20.02271271 19.93108735 20.5658146 20.54990133 20.13419269 20.81486611 21.02556287 20.65484326 19.29596353 19.12410285 19.20141218 20.54504553 20.5513817 20.48050216 N-formylmethionine 20.03142694 20.00294529 20.28177442 19.9392909 19.93574696 19.90934314 20.5138513 20.60967293 20.59217996 20.3821819 20.30667641 20.48778521 20.57878118 20.32393394 20.35157768 20.32448809 20.20725388 20.343074 20.36386539 20.30640177 20.39992367 20.13750481 20.39395966 20.06096354 20.37697614 20.1894272 20.11223491 20.20363223 20.23915403 20.19909253 Ascorbate 17.43683415 17.18595747 17.33173621 17.25381647 17.5740316 17.88623977 17.27511952 17.05499722 17.29793233 17.23440128 17.30776711 17.32088082 17.25217513 17.17280852 17.08909676 17.00954504 17.26462285 17.16729869 16.88897721 17.17419516 16.7751526 17.1021875 17.15191571 17.06447487 16.69329329 16.42739316 16.19965752 17.10984595 16.79039583 16.85918357 Cys-gly 17.73075941 18.15805737 18.20065679 17.8071616 17.97754826 19.03765067 17.88726627 18.17152134 17.80935551 17.9231003 18.28750681 17.94766583 17.64362635 17.88266581 17.75654451 17.71733661 18.16023013 18.07990075 17.24608442 17.56626266 17.52901965 17.85192552 18.09664873 17.68676777 17.31337617 17.56033342 17.4838036 17.37421262 17.73093309 17.56808102 Hippurate 19.93929126 19.92614467 20.02955145 19.90492517 20.02080382 20.09361438 20.36006636 20.21341041 20.35324767 20.13586754 20.1440092 20.18268304 20.54203962 20.03886224 19.97775131 20.06841437 19.94868207 20.02280057 19.99927913 20.0157327 19.97904789 19.74201136 20.11954229 19.83615825 19.89897985 19.79325551 19.6650509 19.44164891 19.6400197 19.77269071 Glucosamine 18.6901535 18.69860209 18.60182643 18.30840903 18.34743322 18.83749118 18.7162568 18.72648064 18.68296791 18.27314066 18.34247907 18.27265641 18.84043142 18.71632799 18.73655109 18.31511804 18.28149386 18.28586951 18.89861725 18.80104204 18.76900597 18.27413526 18.47999434 18.04165314 18.52429863 18.5549854 18.40703834 18.06430662 18.01371727 18.00087994 Tyrosine 22.66494905 22.73512761 22.65546489 22.42237857 22.48534449 23.02652226 22.80395608 22.90809205 22.77481802 22.46516443 22.48270408 22.46762085 23.10398936 23.02238288 23.03978488 22.58689006 22.58089006 22.60312452 23.05742148 23.07196851 23.08061896 22.41825926 22.66593494 22.41926598 22.97083333 23.00339421 22.85467086 22.18640324 22.30017756 22.25715761 Hydroxyphenyllactic acid 18.67930011 18.71474556 18.17876833 18.12317086 18.06698064 18.34499314 18.98897768 18.76504901 18.44376574 18.32921507 18.18904316 17.97205364 19.01946127 18.77775486 18.69588553 18.31262915 18.27392661 18.21449122 18.97298496 18.93613854 18.73903942 18.01016167 18.40939676 18.02859104 18.97171237 18.93342547 18.53111311 18.21766652 18.0462879 17.92262169 Sorbitol 19.93408577 20.29242682 20.16094669 20.0346984 20.56876273 20.33007669 19.83600681 20.29729386 20.32945338 20.22122276 20.07350272 20.05067719 20.228525 20.177767 20.3834612 20.35203251 19.80419297 19.98195838 19.95128427 19.98689361 20.4514184 19.98634908 19.78448778 20.23721536 19.82418429 20.35647978 20.25139804 20.1268538 20.28618025 20.17938886 Phosphorylcholine 22.33263321 22.50450819 22.44661979 22.27094942 22.38984701 22.72838838 22.40790359 22.57075222 22.50470444 22.32478032 22.34594891 22.32853674 22.41692854 22.45943099 22.41295587 22.14545876 22.32928762 22.31426791 22.27237464 22.34836549 22.4147829 22.13954198 22.3545873 22.15003916 22.06802953 22.21762836 22.06697194 21.90142856 21.99751417 21.89793997 Myoinositol 23.5763426 23.66978224 23.68402313 23.71424856 23.75334092 24.65496713 23.58484647 23.83158791 23.82955619 23.57278776 23.6652625 23.74693998 23.79502508 23.78365243 23.82733272 23.71992436 23.71274193 23.77654598 23.7119781 23.70152571 23.86168376 23.68068971 23.90850633 23.66045906 22.92031696 22.99621305 22.9778444 23.2098216 23.21486751 23.37515997 Glucose 21.97909998 22.01267279 21.93982381 22.03615449 22.12068845 22.94406672 22.45864992 22.27479203 22.26652135 22.21828534 22.24692684 22.20182494 22.47055561 22.07699691 22.07805583 22.23550753 22.08134511 22.11288011 22.09957062 22.13856758 22.00434273 22.02648478 22.3878434 21.96560006 22.12028835 22.10453237 21.88453425 21.81771472 21.99538461 21.94355826 d4-tyrosine 21.27872097 21.41343386 21.19997661 21.44009357 21.38500265 21.92742109 21.30539702 21.52388674 21.20224222 21.32209333 21.31101889 21.22872564 21.36179295 21.32010654 21.38113945 21.28218561 21.33787992 21.39786326 21.30446469 21.31757754 21.34307902 21.2893542 21.47485063 21.23643148 21.4147331 21.30843528 21.21801374 21.23619453 21.25278077 21.19883753 3-Phosphoglycerate 18.81722258 19.10103632 19.08820675 19.01318771 19.20739271 20.28278006 18.51868713 19.2073732 19.05647879 18.91837003 19.07953963 19.04301376 18.98904518 18.86747586 18.92605018 18.9330091 18.85573222 18.99976264 18.82420546 18.76260457 18.79905628 18.82220621 19.32773258 18.85382922 18.53224498 18.56279022 18.43011548 18.78473228 18.90060299 18.75559004 Phosphoserine 16.18503873 16.43873843 16.51421669 15.00419166 15.02200708 16.17977806 16.37775557 16.9210851 16.98734729 15.54819257 15.44688402 15.86548645 17.43682805 17.43875848 17.40532172 16.34301122 16.28822301 16.41800068 17.36895333 17.35789103 17.56896354 16.18294577 16.38130213 16.08212613 17.84531709 17.75492144 17.65113175 16.53395644 16.52940708 16.46748565 N-Acetylglutamine 17.25156837 17.19485242 17.20992763 16.95782508 17.01899729 17.50439616 17.15498417 17.31684732 17.12058831 16.93174358 17.009913 16.85644956 17.23035238 17.36792073 17.351429 16.98979188 17.08231897 17.03831235 17.23562161 17.30064344 17.29761768 16.75608482 17.00030421 16.76472908 16.87885806 16.95739966 16.78366601 16.48734461 16.54928327 16.53392235 10-Hydroxydecanoate 16.65206911 16.45986445 17.66223374 16.84139514 17.6913478 17.75923631 16.55213961 16.67172624 17.12596125 16.72049175 16.90347368 16.65985874 16.99322416 16.59003543 16.35371665 16.69907591 17.00766157 18.0290184 16.66098876 16.48118057 16.21111103 16.65150767 17.54296808 17.25154612 16.35073582 16.88052098 16.38046278 16.35930975 16.92120217 16.95242373 Azelaic acid 17.56916757 17.39540391 17.51009723 17.5355407 17.07552322 17.39387969 17.25015209 16.90962239 17.00667483 17.08685912 16.89687348 16.95346621 17.23513337 16.99330563 17.03486662 17.0001381 17.10469744 17.34001211 17.15335859 17.13450717 16.60260611 16.72849031 16.99076609 17.08333113 17.1402294 16.90272214 17.03954344 16.64033994 16.50626169 16.77764291 N-acetylglutamine 22.43965248 22.42981701 22.4688921 21.35996198 21.47498093 21.97020167 22.51381625 22.54311586 22.52136621 21.43768846 21.46743776 21.28742663 22.46553651 22.39688381 22.49120134 21.32681115 21.29497923 21.28000964 22.35333733 22.438137 22.30700606 21.12753485 21.43372742 21.10782112 22.37386931 22.32614691 22.18242421 21.12381593 21.15711174 21.07606351 Gly-asp 18.62757351 18.73837805 18.51796404 18.49512882 18.47343636 19.15053924 18.52117879 18.54648756 18.34058103 18.30782797 18.3738778 18.25950221 18.66187898 18.79152113 18.70761148 18.29355809 18.35029433 18.29817503 18.66204039 18.67374287 18.600661 18.1799352 18.40584638 18.06352444 18.38733647 18.47831934 18.20014175 17.99907581 17.92236445 17.78926179 N-acetylmethionine 20.60749185 20.54942806 20.63126944 20.07585776 20.20719593 19.9473463 20.25514905 20.51150451 20.46222953 19.65482742 19.82507281 19.98020174 20.4351702 20.53144203 20.30659243 19.57405424 19.7427461 19.81648137 20.37164412 20.36144065 20.39080895 19.23804971 19.46606115 19.49768704 19.78791252 19.85789778 19.92878627 18.87867484 18.85695177 19.10787139 Galacturonic acid 15.10282665 15.25725115 15.11946614 14.20344853 14.57104467 14.76144806 15.35968777 15.63376098 15.13334591 14.98378803 14.97005067 14.51782279 16.20896199 15.54553297 15.61570776 15.58749313 15.29193678 15.4583807 15.84826351 15.88703808 15.69065717 14.5202633 14.93156613 14.92280786 15.66922981 15.28717183 15.54425805 14.61875168 14.50672052 14.93560211 Citrate 23.57536163 23.66841467 23.46460009 23.64118444 23.66167754 24.48744692 23.40773831 23.56733677 23.33836848 23.45607549 23.50221753 23.40504314 22.64047444 22.51901565 22.66956125 22.81560034 22.7262955 22.77486667 23.23265631 22.94165186 22.94046389 23.27864739 23.63089321 23.31744505 22.08841867 22.07957983 22.15933937 23.0837601 23.19253318 23.15558429 Galactonic acid 23.16338495 23.29905021 23.09714531 23.09786143 23.02532276 23.8217697 23.19601057 23.2238039 23.01301541 22.9888542 23.03479913 22.74358544 23.26643385 23.26402274 23.16573401 22.94161891 22.83053687 22.82845564 22.91709887 23.0384624 22.75698798 22.70606079 23.17423616 22.59637814 22.13543938 21.99374245 21.62086046 22.24546552 22.1146045 21.98390473 Erythrose 4-phosphate 14.4459902 14.40462343 14.67884027 14.36956513 14.46062375 15.53293373 14.66246357 14.95181375 15.09107747 14.44412581 14.70412063 14.68926776 15.69867807 15.5600347 15.61070767 15.10225207 14.89435161 15.0823409 15.36865019 15.25990557 15.64037547 14.970531 15.65621666 15.39634726 16.3645762 16.31069723 16.41460615 15.7549622 15.76519331 15.8734581 Leu-ala 15.81147504 15.87755066 15.70861548 15.09874245 15.39388217 14.8349423 15.69377534 15.45484547 15.56357649 14.79354656 15.04914527 15.04935702 15.82797596 15.83452197 15.72564501 15.06922291 15.04316282 14.90931558 15.53872024 15.56144703 16.02539593 14.21929159 15.27018467 14.82083689 15.61690853 15.80303661 15.54025896 14.58006105 14.71308388 14.95786909 Dodecanoic acid 20.21558988 20.37300676 20.50399226 20.45582524 20.47065999 21.32514196 20.29466323 20.20129835 20.30826542 20.05828081 20.1568435 20.24600698 20.16721338 20.1860119 20.08320093 20.22780614 20.27182817 20.64535774 20.14745602 20.40330087 20.21469516 20.10661981 20.2552453 20.38314699 20.22497187 20.33261641 20.19177448 19.96432914 19.98763414 20.10870327 Tryptophan 21.82826522 21.87918339 21.65819895 21.58226455 21.50194018 22.22133709 21.96821889 21.91351061 21.70702509 21.61494468 21.61687713 21.44562277 22.31214731 22.13219392 22.0753458 21.72086296 21.71037566 21.61925145 22.20538117 22.20272215 22.10388566 21.55230898 21.87441024 21.45498211 22.23096315 22.13538677 21.87928138 21.35137589 21.4314003 21.28784861 Indolelactic acid 16.17080055 16.08464816 15.87182855 15.73045158 15.88545239 16.50324647 16.44468899 16.30347015 16.26682871 16.07539982 16.15883478 15.9700814 16.65065736 16.16480752 16.21316594 15.96399354 15.92356606 15.82869929 16.10111313 16.04296719 15.8501316 15.80074116 16.1309485 15.70809741 16.24773879 16.21869566 15.66213886 15.69546025 15.65444625 15.83322704 Gly-glu 17.07728107 16.76749113 16.82676328 16.59264078 16.64108541 17.70516567 17.21162945 16.85526467 16.79719832 16.61526199 16.59808522 16.71670927 17.0697015 17.1552804 17.00095367 16.31147214 16.89562557 16.84144351 16.78362306 17.20390058 17.10271998 16.44135421 16.66820234 16.44084928 16.76175401 16.86898783 16.70049761 16.37475269 16.37146187 16.02282444 Phosphocreatine 24.76378041 24.8296759 24.83397147 24.52974544 24.53625018 25.35296101 25.0802429 25.18842057 25.10340404 24.61165838 24.60691719 24.5664579 25.08401097 25.19949248 25.09370657 24.55727753 24.72791412 24.67115489 25.05831681 25.10057909 25.05606694 24.5586225 24.85681389 24.52776286 25.05349689 24.99658494 24.88991044 24.58384992 24.59385828 24.51745638 12-Hydroxydodecanoic acid 16.56779051 16.11066299 16.59140421 16.21386973 17.06679231 17.05917841 16.00116574 15.80368132 16.30507856 15.92756495 16.15285716 16.17291745 16.59634049 15.9857326 16.29903511 16.14571234 16.1529325 17.40032612 16.3228301 16.54402251 15.58961218 16.04486117 16.61027997 16.1942415 16.32574614 16.32240888 15.96346208 15.80769796 16.25576568 16.26821773 Gamma-glutamylalanine 19.09075871 19.17486002 18.96279506 18.84501371 18.86330306 19.45879508 18.88169801 18.84572539 18.69049669 18.6748891 18.45291623 18.36196719 19.3739289 19.29019438 19.38125249 18.60882388 18.67381596 18.70813625 19.44105768 19.51634483 19.41720908 18.44506828 18.72523945 18.37890364 18.89955893 18.80686867 18.61416389 17.94761045 17.8909896 17.8246461 Pantothenic acid 24.47319987 24.53535168 24.38907093 24.98228713 24.93425876 25.30060518 24.56871241 24.57389816 24.38180577 24.95850838 24.96155241 24.84401801 24.70445893 24.70087538 24.60843487 25.00213702 25.05170947 24.9973293 24.57849766 24.55933928 24.43342155 24.94818336 25.16169133 24.83080869 24.36759698 24.4036119 24.05841971 25.19906122 25.19036274 25.01283183 Cystathionine 19.92691134 19.99299373 19.85645051 16.36314593 16.35830685 17.19839453 19.92322401 19.93303549 19.87576557 16.39489741 16.3166808 16.29719546 20.02606933 20.12141321 20.04794331 16.31082146 16.28586613 16.49663963 20.11992755 20.17489506 20.15180735 16.24486899 16.37305696 16.03422653 19.79959428 19.75224751 19.56734095 15.95524336 15.89063046 15.82918918 Carnosine 16.06624624 15.83712521 15.70688792 15.87241534 15.62773636 16.69288757 16.1391463 15.95001296 16.17440381 15.95832827 16.05733355 16.07334842 16.26348585 15.82985172 15.9551724 16.08594957 15.88411358 15.8354961 16.03990919 15.88172377 15.80537153 15.72087643 16.04140733 15.64164707 15.95075816 15.98832939 15.63939691 15.60392285 15.7586006 15.8037891 Ribulose 5-phosphate 19.32971752 19.4765 19.16752901 19.03145605 18.97752826 19.84898619 19.41706998 19.43763259 19.26356565 19.12341338 19.27325394 19.14009753 20.15865853 20.10834578 20.08559824 19.66991413 19.77361493 19.77976233 19.74554457 19.77992971 19.80847846 19.44781158 19.72853308 19.30359668 20.60843746 20.48069025 20.07243392 19.85277913 19.75220146 19.53831056 Ribose-1-p 15.43016462 15.4129476 15.26840479 15.13845806 15.26666632 16.39514408 15.36212991 15.6988529 15.69039417 15.44324571 15.45228536 15.53480263 16.01925815 15.98670938 15.89072174 15.721985 15.78446711 15.7008703 15.45230711 15.49664499 15.58523341 15.43811872 16.05547508 15.48870303 16.11073355 15.97268195 15.90702497 15.51769666 15.74177155 15.56921672 Myristic acid 21.37196205 21.73390853 21.65130521 21.78459142 21.71824605 22.75388267 21.56867693 21.62252655 21.60639651 21.23468311 21.46155701 21.48948479 21.6342301 21.50916272 21.4703729 21.66382181 21.6660119 21.9018315 21.55896144 21.82341904 21.69586429 21.53859771 21.63897597 21.59451198 21.59131929 21.47207401 21.55110964 21.50374581 21.46804974 21.5318087 Cystine 15.82922296 14.93007036 12.68830239 15.18384388 14.48612145 14.13951341 15.08012853 14.22118588 13.85239244 15.41506953 14.83390663 13.79285968 15.56580739 14.89443626 14.30233031 15.14107855 13.95069676 13.32584906 15.82605411 15.36473568 13.84586558 14.37842716 14.27545603 13.16384389 14.96477967 14.42180045 13.26181273 15.37272733 13.98720563 12.92239467 Pseudouridine 16.87663582 16.86846568 16.69528809 16.90973555 16.81236643 17.19752718 17.23640652 17.0129503 16.86936482 16.97503277 17.084666 16.83295731 17.36233114 16.92472698 16.95695082 17.024404 16.88744673 16.89723808 16.88442721 17.07140851 16.6996181 16.79811489 17.17485027 16.72879244 16.93133772 16.88301416 16.55002232 16.7164763 16.77355125 16.78024068 beta-Asp-Leu 14.48208327 14.31536574 14.10747507 14.36878179 14.0789233 15.34094145 14.55905588 14.6286173 14.36599571 14.0691816 14.31952508 14.06681891 14.57942033 14.57908214 14.39448991 14.29516903 14.1774203 14.28611594 14.55416198 14.34116656 14.22924261 14.06380896 14.35521141 13.43170303 14.53720276 14.16658805 13.73851319 13.73496425 13.65298279 13.5749957 Gamma-glutamylcysteine 18.24607615 18.35023902 18.21548382 17.92943613 17.9946742 18.49087009 18.52462648 18.66521229 18.58907104 18.14434955 18.27572256 18.23022542 19.12590356 18.92164384 18.9571606 18.15598228 18.26616902 18.13682672 19.23009918 19.19925612 19.31698511 17.87576857 18.17408892 18.05433205 19.17637893 19.23590364 19.16005175 17.99489962 17.64230041 17.87955754 Palmitoleic acid 17.56692236 18.17254089 17.80587108 17.51555031 17.52992317 18.65643097 17.73537515 17.84141337 18.21291771 17.6012071 17.81264258 18.14349672 17.57061234 17.68016548 17.69485138 17.77702761 17.6518362 17.76140261 17.45460366 17.74944975 17.58783919 17.3218721 17.25007862 17.39358109 17.43831077 17.37215885 17.9855252 17.30113011 17.0701637 17.38938596 Glucosamine 6-phosphate 18.42593771 18.55148016 18.36763337 18.22225851 18.21881744 18.69174618 18.3234703 18.5889008 18.38346489 18.02130788 18.09927765 18.06426056 18.23717801 18.51238519 18.39564134 17.79686792 18.06758387 17.85075808 18.3826826 18.41620286 18.41199023 17.84675376 17.92972679 17.8232715 18.15142586 18.13791469 17.89625008 17.4301262 17.51644583 17.60990104 Glucose 6-phosphate 19.8474035 20.05575309 20.04956259 19.76984995 19.91627284 20.82990725 19.85867037 20.42913738 20.33786332 20.01377332 20.16673085 20.0864829 20.8650093 20.76502613 20.90220221 20.40714573 20.37994189 20.5673059 20.69920271 20.79079601 20.99587021 20.41286583 20.91821569 20.57597738 21.70464277 21.72717803 21.56382247 21.21545316 21.14946262 21.09493317 Palmitic acid 25.53694141 25.88215223 25.86381082 26.0266006 25.89063018 26.15536704 25.83932712 25.80646515 25.76460841 25.410725 25.70726086 25.66321572 25.85719768 25.77025204 25.65800746 25.84839553 26.05258928 26.24361899 25.72616867 25.97344294 25.97700245 25.79987436 25.87491458 25.88919339 25.87473104 25.68454436 25.75748778 25.77341743 25.73754289 25.80094876 Asp-glu 19.3369388 19.5526963 19.41554205 19.30510946 19.41150491 19.80311143 19.48963926 19.54482828 19.37219965 19.30447917 19.29667344 19.1692753 19.46902766 19.65369443 19.59033211 19.25543665 19.34089053 19.31865865 19.46901337 19.50418119 19.47802599 19.13749542 19.33856502 19.08396034 19.25638277 19.32582738 19.21370661 18.9292818 18.97060174 18.83812981 Thiamine 15.58293547 15.52804329 15.55319487 15.45497295 15.51065951 16.20052674 15.84868607 15.78401413 15.75900716 15.62311401 15.67090311 15.56942118 15.87245912 15.77543637 15.60875621 15.55386971 15.58687402 15.55588322 15.65403842 15.70024042 15.6259371 15.51366688 15.89647552 15.45145953 15.58190577 15.55856832 15.52505047 15.33569116 15.40397771 15.42694766 Deaminoneuraminic acid 16.03343426 16.29394195 15.24947243 16.30612415 16.2542484 16.87873601 15.80161315 15.88108735 16.05088474 15.91179472 15.9425775 16.1450689 15.98162294 16.53885579 16.04648541 16.02658136 15.99383494 16.17461456 15.91696334 16.1121563 15.75510436 16.05257054 16.26118059 15.84134369 15.71513429 15.89905787 15.31776217 15.94600028 16.12701413 15.92824827 Inosine 13.34257984 13.90570054 13.24826883 13.23349432 13.76917602 13.77530484 14.35426768 14.36684285 14.04533623 14.4879054 13.9951603 13.99328801 14.32539014 14.30329915 14.35580824 14.44332211 14.15564667 14.26100665 14.37495933 14.62087399 14.26576282 14.12865502 14.34512691 14.01194534 14.04980552 14.46215013 14.1276282 14.29923052 14.02686043 13.95067309 Heptadecanoic acid 18.10726929 18.36417167 18.43877054 18.41497266 18.2460093 18.75074593 18.14201604 18.27558419 18.33319166 18.07327879 18.25354644 18.46114205 18.33715733 18.38315991 18.37714075 18.60635314 18.4103873 18.76900436 18.06365429 18.33393753 18.18268213 18.19197714 18.15787841 18.22373086 18.23643995 18.10545202 18.36223106 18.17644711 18.16463553 18.35354544 6-Phosphogluconic acid 16.70389006 16.79945041 16.623772 16.15623556 16.45078096 17.42747309 16.4446459 17.16853502 17.00035923 16.7144778 16.68767511 16.30169336 17.59079718 17.20802578 17.31340136 16.82784391 16.26185949 16.76333953 17.14934384 17.18609429 16.96757166 16.46251563 16.98859386 16.60296386 17.89837775 17.74179119 17.58747825 17.19584661 17.14519192 17.0990768 Saccharopine 15.55417756 15.97806242 15.62185916 13.44083661 13.69187639 14.3731932 15.77207279 15.59143104 15.5110799 13.3528759 13.22257677 13.27118416 15.61751174 15.8171648 15.89848228 13.61215522 13.82443449 13.6552644 15.50733917 15.83166908 15.43573168 13.16919638 13.25173565 13.30684702 16.04053672 15.98778834 15.75564769 13.55774473 13.29838664 12.9940244 Glu-glu 17.41529962 17.70061867 17.51778375 17.4265756 17.50398522 18.10513882 17.47498836 17.56704542 17.37784174 17.23851116 17.11682033 17.28313146 17.47336699 17.65597557 17.45863978 17.27538668 17.41443698 17.27647317 17.37398132 17.40379182 17.3755092 17.1164593 17.29982357 17.00120544 17.16352377 17.26480809 17.01842246 16.81106076 16.89427675 16.765441 Linoleate 16.81277506 16.91621625 16.37331231 16.47418681 16.33034988 17.48992144 16.35038593 16.56516531 16.56707003 15.9700073 16.28105388 16.42525189 16.16871909 16.41323356 16.48141526 16.50409206 16.51379662 17.07419194 16.24263611 16.50634875 16.73457981 16.20750979 16.21432401 15.85501111 16.38483999 16.64332336 16.82422256 16.20632074 16.13322674 16.03336099 Ophthalmic acid 15.59061526 15.76286831 15.13226987 15.64878293 15.64648653 16.21466196 15.41005469 15.31520361 15.13953418 15.08153529 15.69269978 15.00880319 15.59897877 15.71582168 16.00201423 15.43560312 15.7637089 15.82071878 15.9298409 15.97024819 15.81637736 15.46721858 15.54080015 15.37742701 16.23730961 16.40181218 16.13931121 15.84632796 15.73404233 15.56750227 Oleic acid 19.883793 19.99011461 19.85915436 19.73020797 19.75411426 20.80408364 19.72832412 19.78246908 19.9668146 19.46363151 19.72151155 19.71707476 19.6124844 19.74176949 19.68606072 19.6971607 19.953747 19.91434544 19.5674678 19.77113348 19.91650055 19.34291237 19.49288652 19.53443695 19.75071271 19.72014707 20.09433852 19.50696223 19.55592042 19.74868516 Sedoheptulose-7-phosphate 16.84883141 17.04011293 16.71575833 16.45601544 16.53068506 17.17738684 17.05528194 17.33134027 17.00419594 16.74736848 16.95305682 16.64911789 17.8837216 17.64068625 17.61472815 17.16194053 17.13094426 17.11131511 17.33285607 17.54288014 17.36514126 16.86948465 17.163034 16.96922314 18.06592046 18.13702098 17.67720186 17.25849429 17.1087894 17.04660914 Stearic acid 24.76461368 25.09539058 25.11009742 25.18173098 25.09972262 23.84724597 25.13995301 25.1170311 25.03658431 24.69011822 24.98620063 24.93292794 25.12054687 25.10897439 24.90495989 25.08653408 25.32556198 25.48525641 24.95423288 25.18218564 25.27368307 24.97007666 25.04739338 25.19648266 25.15991475 24.96223138 25.04156107 25.05694344 24.95470245 25.06900897 N-acetylglucosamine-6-phosphate 16.05365896 16.35906694 16.07457677 15.74222523 16.29944086 16.93968116 16.37851871 16.44162371 16.02053358 15.96101836 15.83402704 15.8130943 16.82417593 16.80369196 16.5246107 16.77622699 16.8849749 16.65431174 16.51958251 16.56449318 16.53215316 16.39357913 16.68959655 16.49173409 16.96320866 17.05751833 16.81469443 16.97767472 16.94091583 17.08461297 N-acetylasparthylglutamate 22.29746655 22.46832511 22.20087437 21.43530159 21.49899087 21.968221 22.45423214 22.53758539 22.21810186 21.48973516 21.48274827 21.34772773 22.34343854 22.51323652 22.35258324 21.28233722 21.42441813 21.35234104 22.37597445 22.44394832 22.29144053 21.17383845 21.55821703 21.21870409 22.21704285 22.24191291 22.07389198 20.9151506 21.02015661 20.83984118 N-acetylneuraminate 20.26210847 20.34594701 20.03473466 20.16662727 20.08877077 20.66718183 20.48732338 20.41732834 20.10403176 20.27786103 20.17244323 19.83885729 20.55127267 20.30865497 20.33543057 20.26921288 20.1097108 20.09596565 20.21501094 20.27328325 19.93660272 19.93143196 20.19015789 19.76833488 20.46431852 20.2973301 19.85205425 20.26440065 20.18318512 19.77928452 Glutathione 27.47335088 27.63768189 27.57068575 27.61479846 27.66068841 28.30738886 27.56275284 27.6659448 27.61738619 27.56555269 27.57271873 27.59298801 27.36903217 27.49951151 27.40144764 27.51958107 27.60476676 27.65343083 27.16175144 27.25713027 27.32819102 27.48274347 27.76597024 27.54456512 27.17993338 27.19202607 27.15945147 27.31703191 27.37648644 27.37324937 Thymidine monophosphate 17.47609315 17.2675091 17.2865469 17.61778053 17.65897109 18.45248923 17.78676028 17.67928132 17.40236467 17.98944621 17.96347575 17.6470943 17.28846579 17.29147749 17.42477627 17.45831148 17.71019801 17.5683601 17.34745633 17.27854559 17.23444543 17.50313387 17.80643093 17.37771812 17.04054876 16.75966148 16.46874633 16.91321667 16.95079108 16.86890515 Uridine monophosphate 15.69958929 16.00635279 15.87582011 15.91372142 15.91215913 16.7559449 16.30550251 16.15814368 15.97950239 16.16184922 16.0739008 16.06731306 16.50149513 16.3697407 16.36565244 16.39251671 16.33106099 16.36183069 16.08188989 16.18052534 16.1678706 16.10545346 16.42792763 16.34341427 16.53880098 16.50353207 16.14260273 16.11555649 16.2428239 15.93526353 Docosahexaenoic acid 16.42983233 16.35026978 16.26687545 16.5055682 16.2548892 17.59006673 16.46838328 16.65407274 16.51588785 16.32298547 16.35008076 16.44734459 16.89958004 16.35812921 16.56948851 16.48150383 16.49501631 16.25571901 16.57128082 16.36685445 16.61009406 16.52741651 16.29231335 16.35062563 16.91557279 16.60440392 16.44205521 16.62268639 16.58461838 16.78852847 Inosine-monophosphate 15.31783544 15.59058351 15.41886878 15.64820703 15.43570281 16.53183975 15.68285457 15.54931312 15.43466195 15.5409264 15.57624536 15.4092718 15.39930127 15.56250552 15.51501159 15.48473391 15.63694882 15.56011694 15.16406525 15.56011915 15.2375757 15.67549806 16.03581397 15.54110761 14.6347972 14.80855643 14.14469325 14.90272435 15.27658619 15.22326774 Adenosine monophosphate 18.29984313 18.29734172 18.13264516 18.11253241 17.90793486 19.60164114 18.17257416 18.32874381 18.00551336 17.96964675 18.04119407 17.84968494 18.24302794 18.35982796 18.12527346 17.88365757 18.13215217 17.9940541 18.41076653 18.40157746 18.07130114 17.88170819 18.74803434 17.78571915 18.66644085 18.41806723 18.12006619 17.79566525 17.8957475 17.70209774 Deoxyguanosine monophosphate 16.01043881 16.47872704 16.44897832 16.30874397 16.42182176 17.44751751 16.11448822 16.32444002 16.11119729 16.26483386 16.15020128 16.35925318 16.34592874 16.48024747 16.50194151 16.06742304 16.38290142 16.37267845 16.22280153 16.10170627 16.5688861 16.35596708 16.65950067 16.02943856 16.15892413 16.42249407 16.14711811 16.08617624 16.264983 16.48437511 S-adenosylhomocysteine 15.89519278 16.1586935 15.74674638 15.91773236 16.0016269 16.45412418 15.88391006 15.74934806 15.86088645 15.72351232 16.15613972 15.72623781 15.75788641 15.96307105 15.7501078 15.58690299 15.61512097 15.58361261 15.69675565 15.67608588 15.68862009 15.57827087 16.01560527 15.66196996 16.03511438 15.4416018 15.3384169 15.42758702 15.55210654 15.73557586 Cytidine diphosphate 15.4550338 15.75330011 15.6471972 15.44553373 15.53607501 16.33019927 15.56940055 15.76857921 15.6240269 15.62413414 15.52222711 15.43471374 15.9052635 15.55775921 15.63844486 15.52761731 15.46715339 15.59752919 15.71588409 15.49359834 15.52210065 15.6056702 15.81436625 15.46533921 15.72501868 15.96644349 15.62258899 15.68002379 15.62984395 15.70517559 Uridine diphosphate 18.24493082 18.57456801 18.55122185 18.29290714 18.48538184 19.43857018 18.29109859 18.64626018 18.53819462 18.34481182 18.35327809 18.44131824 18.55652488 18.36370982 18.7256525 18.23966087 18.30851832 18.67124594 18.28119159 18.13740411 18.48286395 18.45579113 18.78362745 18.46306594 18.05312662 18.37003017 17.97818325 18.3772962 18.31944197 18.38017857 Adenosine phosphosulfate 15.16039265 15.03827082 14.90666851 15.10582525 15.04506172 14.62672157 15.50902834 14.97914604 14.90563866 15.14700349 15.18701356 14.70784535 15.90017224 15.41992868 15.28233948 14.92139051 14.91970179 14.78606728 15.74999614 15.66991877 15.08100273 15.21918906 15.59773581 15.03583896 15.01386155 14.21495227 13.76012003 14.67245459 13.87642776 13.8912461 Adenosine diphosphate 19.76285889 20.10129094 19.92483642 19.85580987 19.91260075 20.80129866 19.67275303 19.97329868 19.6963093 19.78970795 19.95097622 19.73476998 19.96327641 19.94461368 19.99112174 19.83705031 19.94658837 20.07126807 19.83500102 19.92911778 19.85714926 19.8419716 20.20325703 19.73278984 19.82645112 19.93737669 19.64609633 19.73971851 19.82743778 19.80573836 Folic acid 15.94010467 15.80207375 15.71943353 16.09590192 15.57706192 16.69127495 16.47217407 16.27479615 16.09465843 16.39248828 16.2874751 16.24181503 16.45118985 15.83940805 16.10372049 16.25190189 16.02902026 15.88870461 16.15291935 16.236603 15.93195372 16.1245885 16.22928149 15.95359258 16.11638854 16.05782733 15.78312264 15.74837622 15.90867637 15.87047921 Guanosine diphosphate 14.62547999 14.4433254 14.50192135 14.25467184 14.36123407 15.66403793 14.27114796 14.93550176 14.52933368 14.75531824 14.77427553 14.59754703 14.92286283 14.64861596 14.80729311 14.84963608 14.67123125 14.80908158 14.58595335 14.70198821 14.71091287 14.71989429 15.00659232 14.63726398 14.89161796 14.89999677 14.54315221 14.83445128 14.89151182 15.13710012 CDP-ethanolamine 15.70952591 15.73143961 15.59886522 16.56228843 16.12872014 16.70805077 16.73998214 16.39176239 16.09660723 16.96487853 16.72326899 16.56473993 16.77939765 16.47145258 16.37232773 16.99279687 16.65886837 16.64284023 16.89016007 16.57420511 16.6044771 17.22217006 17.26196978 17.06753464 17.10496644 17.0991871 16.44968872 17.44170969 17.3310253 17.05762194 LPE(16:0/0:0) 16.18786385 16.37567544 16.31314723 16.72756611 16.76334966 17.62615641 16.53047933 16.71448199 16.69312672 16.94140955 16.91961051 16.93892834 16.35049992 16.61140928 16.72801941 16.53466954 16.74607808 17.15767275 16.41243017 16.72565198 16.69978635 16.50722205 17.15095257 16.55206806 16.49406513 16.50959538 16.48774584 16.40851323 16.24922647 16.34763705 LPE(18:0/0:0) 16.01565308 16.6033668 16.32179449 16.65971145 16.88942644 15.82474825 16.83609207 17.14133384 16.69034557 17.01387041 17.15238125 17.14549312 16.75990453 16.68000705 16.71949191 16.58213658 16.86797198 17.14208477 16.77689251 16.99402017 16.95526438 16.72311126 17.22241758 16.9916662 16.64003096 16.72313846 16.95016295 16.35580582 16.61830204 16.72599972 LPE(18:1) 16.18059909 17.01224192 16.8973692 16.77188768 16.9651779 18.23765578 16.8921596 16.99027876 16.88657154 16.85237558 16.93797612 16.96476002 16.69397479 16.64580958 16.95830304 16.83869334 16.99768429 17.04259304 16.56774027 16.87498857 16.94497768 16.49408259 16.95180592 16.7827818 16.53321755 16.79414404 16.52128472 16.05951643 16.44570005 16.54353067 Cytidine triphosphate 16.79878661 16.94797173 17.08024859 16.78076192 16.93200735 18.29836034 16.76304851 17.38292173 17.19824344 17.20673404 17.25026082 17.30188088 17.44496696 17.34779855 17.62286454 17.34210262 17.21052614 17.61222599 17.18547012 16.92045036 17.36155443 17.20160886 17.6049287 17.34003548 17.49857984 17.75317216 17.48372329 17.78198637 17.75924383 17.90987029 Uridine triphosphate 18.84291962 19.00256284 19.009225 18.81093489 18.96286142 20.08448467 19.02130483 19.476231 19.13091661 19.38898176 19.23040223 19.22423357 19.35980692 19.11676767 19.39943688 19.28122046 19.20810112 19.52934416 19.24635673 18.86640424 19.16227346 19.12790508 19.69353375 19.38632998 19.28754711 19.34025856 19.18135369 19.63441802 19.61547552 19.78342303 Guanosine triphosphate 14.35732769 14.67607415 14.57937383 14.21832791 14.29940578 15.84310054 14.31575794 14.76815938 14.75601058 14.76325411 14.6260199 14.30505824 14.60460933 14.56794262 14.93264829 14.95112861 14.41683154 14.93620146 14.56934202 14.31270282 14.81314578 14.52943949 15.14244568 14.4562866 15.03932589 15.18132199 14.87915927 15.16129906 15.16113111 15.26127774 Adenosine triphosphate 20.67936595 20.82770089 20.89047684 20.60475466 20.78310825 22.12467179 20.59224019 21.10861426 21.05811414 20.92094113 20.89257644 20.98244086 21.2020875 20.98666772 21.30838639 21.03121237 20.93804658 21.20812553 20.96660499 20.82810481 21.10650623 20.79790292 21.38823018 20.98799403 21.35091154 21.48144803 21.17233854 21.23699677 21.25399229 21.49536454 Cer(18:1;O2/16:0) 15.66770593 15.55790116 15.6340958 16.03914212 16.33428297 12 15.66518496 15.98725291 16.28306503 16.55583982 16.76480529 16.91481677 16.20543219 15.79165685 16.67980855 17.16958665 16.53323383 16.69692297 16.24730477 15.92849813 15.89372119 16.64926857 15.32619465 15.99159303 16.01937134 15.602466 15.85581319 16.62633958 16.61813633 16.8433331 UDP-glucose 22.25859378 22.58262497 22.42998885 22.5053677 22.56169244 23.34318328 22.53215459 22.60155896 22.37723926 22.42271579 22.53326081 22.37585464 22.74217239 22.84605053 22.64827891 22.61250465 22.79204238 22.75787136 22.54940032 22.60554836 22.53322801 22.64548869 22.9869665 22.56995386 22.45879671 22.43675182 22.03983474 22.42206823 22.57098957 22.39701717 UDP-glucuronic acid 18.95259223 19.34659502 19.16688191 18.81555578 18.89680614 19.82853834 18.95275804 19.30880715 19.14324603 18.59977247 18.81386406 18.90872684 19.26093059 19.3534391 19.40194248 18.8770876 19.05752841 19.14842243 19.05169586 19.26489769 19.23794967 18.66852266 19.14413153 18.86321164 19.3951977 19.58891006 19.39146374 18.98004542 19.01325059 19.04699091 ADP-glucose 15.77836664 15.98863173 15.92527436 15.64420749 15.63323428 16.48216429 15.75389338 15.7279163 15.63319514 15.40837587 15.63460424 15.40114657 15.87687774 15.8577393 15.7657633 15.67005497 15.64005745 15.67036634 15.31372214 15.67369522 15.44323192 15.49059422 15.85527998 15.43015581 15.41991506 15.6430213 15.3416502 15.21537732 15.42262161 15.32157679 GDP-glucose 15.80123392 15.78924557 15.76380877 15.72749123 15.66433834 16.46627005 15.75718865 15.89414341 15.70478797 15.7003632 15.86901852 15.85336182 15.8257483 15.78650256 15.71055874 15.66403218 15.77585489 15.60510769 15.83074294 15.79872017 15.62357566 15.61854323 16.18808276 15.47095323 15.61176925 15.90321815 15.50607279 15.57716971 15.85480524 15.70455888 UDP-n-acetylglucosamine 23.73750184 23.87143942 23.89839224 23.64909069 23.64685256 24.24763957 23.82869677 23.84074489 23.58511625 23.4574286 23.45703375 23.34071847 23.99037018 23.92869393 23.85405179 23.6119385 23.71416008 23.60097036 24.01614993 24.00531889 23.85028643 23.59814828 23.86986904 23.59425386 23.90249371 23.87661221 23.71423126 23.37663296 23.48530899 23.4006086 Oxidized glutathione 20.44521532 20.68856119 20.76704208 20.84633465 20.97185198 22.15387808 20.81575453 20.90729743 20.76316586 20.96775502 21.0654089 20.99919102 20.85199832 20.63197899 20.71173576 20.96660094 21.05624228 21.20749445 20.34278721 20.52110281 20.46317099 20.86327129 21.33233914 20.98933412 20.58600457 20.42340102 20.34209312 20.59042486 20.92718487 21.03181846 NAD 20.94915675 21.35745307 20.98343839 21.14931577 21.1580771 20.85966331 21.14690221 21.06693516 20.74131803 20.86415619 21.00078661 20.90373615 21.12529049 21.18170384 21.0742318 20.9302627 21.05169901 21.05230817 20.99666338 21.17089832 21.06163142 21.10987114 21.26620334 20.88399281 21.24079759 21.24168369 20.76620658 20.99693089 21.10904376 20.9392248 NADH 19.43192462 19.71419992 19.11401695 19.31890285 19.31052195 19.47393522 19.68350279 19.68639623 19.05675131 19.4010713 19.41811099 18.81745965 19.77401396 19.60711716 19.59032537 19.32330674 19.34397576 19.17380079 19.60283782 19.63115718 19.07521553 19.15904227 19.50704803 18.99339323 19.44494612 19.43641151 18.630045 18.92737461 19.01401076 18.77781846 PE(16:0/18:1) 17.0378988 17.09099803 16.63939017 16.99829714 17.25106122 12 16.94173298 17.35792632 17.43637135 17.34583957 17.40716259 17.45740981 17.08833326 16.96961277 17.71118519 17.3207737 17.41336348 17.19358055 17.10548335 17.26731463 16.98750612 17.14151798 16.38126609 17.26655967 16.78675669 17.05266904 16.77049906 17.16926857 17.26342008 17.44726639 PE(16:0/20:4) 16.72247351 16.96642131 16.7211164 17.39277178 17.30869607 12 16.68909166 16.99450079 16.85264409 17.03999852 17.07851357 17.25387561 17.03249863 17.02608369 17.00828191 16.95984571 17.32852551 17.46931191 17.07786128 16.67487672 16.92827881 17.37942239 17.3398053 17.38511091 16.2514658 16.62718997 16.60610594 16.89597099 17.19097244 16.86616461 NADP 15.05906335 15.49844326 15.38632143 15.24814141 14.91373602 15.80891666 15.5539202 15.19225293 15.00859361 15.03945743 14.79979197 14.94631377 15.5193633 15.27045717 15.30353217 15.25255413 15.11640758 15.00237261 15.30326807 15.08941055 15.45881648 15.70259588 15.29877984 15.16423347 15.51530185 15.67482673 15.22614065 15.25264104 15.15950044 15.12798472 PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) 17.0829785 17.28341467 17.18697609 16.91922169 17.4213694 12 17.30181726 17.75578153 17.69467468 17.45900979 17.50666593 17.35412654 17.57989537 17.51815271 17.88238567 17.34282247 17.37582323 17.59396266 17.75671675 17.69401806 17.59621797 17.55214008 16.92187761 17.41630776 17.67752621 17.9252538 17.5627249 17.438802 17.92245048 17.82684172 FAD 14.7192174 14.7396322 14.59569945 14.4649626 14.69448712 15.03719704 14.70897945 14.55606969 13.97244838 14.56187711 14.85925676 14.24262651 14.8983974 14.46467636 14.60885174 14.55118958 14.71885088 14.53982085 14.77961226 14.89167803 14.5554751 14.7752333 14.97977327 14.41255589 15.03612917 14.55804976 14.22007582 14.52803017 14.34575553 14.08087558 Sucrose 16.44260844 16.56654929 16.21633157 16.84055849 16.29291023 17.08271609 16.54270423 16.42132882 16.11427262 16.34307196 16.47314338 16.0707846 16.68773373 16.55302456 16.57460369 16.27288304 16.22067132 16.35608224 16.42368517 16.52945498 16.23089749 16.34527245 16.52654795 16.16944475 16.41952035 16.42928618 15.90675924 16.11957205 16.33159723 16.04843083 Isoleucine 24.4083852 24.46078221 24.34499246 24.27054585 24.27491655 25.1776852 24.5847318 24.62577427 24.54779321 24.26748552 24.3171476 24.25872172 24.90594507 24.73389819 24.72920281 24.3695015 24.36750527 24.37893842 24.81635744 24.82302275 24.80746735 24.23617379 24.53275827 24.16815104 24.68721879 24.73749823 24.53070863 24.02455483 24.11870159 24.11759364 Leucine 24.39748023 24.51980887 24.46136316 24.31460772 24.33610293 25.01951726 24.65530503 24.61648423 24.58256709 24.34138241 24.37310238 24.37207713 24.95651663 24.81928762 24.77725491 24.46265503 24.44644134 24.46277421 24.88621391 24.87710062 24.91008081 24.29810635 24.56103256 24.23454805 24.76542785 24.79824208 24.6863166 24.09380068 24.19736804 24.19957575 Fructose 6-phosphate 18.40864927 18.42860246 18.33920426 18.20708286 18.36013684 18.98872603 18.67733512 18.83772599 18.61536202 18.46411195 18.49467299 18.56556849 19.29100034 19.23382693 19.20029878 18.85977353 18.73291071 18.84946466 19.08688891 19.17049358 19.26920103 18.84226133 19.12753202 18.83941564 20.03518085 20.0478167 19.71158369 19.43430257 19.40952081 19.29957026 Cyclic AMP 14.21812493 15.10296581 14.78603745 15.1935228 15.34542487 13.65811601 14.81423744 13.93454205 13.9679387 14.73272143 14.871157 14.04040629 15.31352537 14.51541387 14.55720425 14.42252474 15.06042201 14.35530283 15.17747505 15.20129536 14.36266503 15.2682063 15.23167135 14.89585158 14.97677221 14.84584271 13.83888816 14.26925098 14.24615968 14.12404335 Fructose-1,6-bisphosphate 18.3532202 18.44840471 18.36526129 18.14154932 18.45019535 19.67961057 17.74856519 18.70041231 18.61105002 18.62054605 18.52434383 18.57518652 19.09020015 18.81516407 19.14686866 19.13606663 18.88629765 19.20742519 18.94106946 18.82217587 18.80031617 18.6226846 19.17022032 18.82320706 19.39348839 19.67526394 19.24125642 19.56925984 19.36562721 19.36567967 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name smiles adductName mz rt Propenoic acid NA [M-H]- 71.01390076 7.951399548 Glycine NCC(=O)O [M-H]- 74.02482889 8.552178999 Diacetyl CC(=O)C(C)=O [M-H]- 85.02959285 3.866765954 Butyric acid CCCC(=O)O [M-H]- 87.04521471 3.84951196 Alanine NA [M-H]- 88.04047891 7.840854424 Pyruvate NA [M-H]- 87.00883229 4.122842961 Oxalate NA [M-H]- 88.98818781 10.36242883 Lactate NA [M-H]- 89.02448839 4.654460043 Succinic acid semialdehyde O=CCCC(=O)O [M-H]- 101.0244562 7.950013912 Serine NA [M-H]- 104.0354205 8.589432986 Hypotaurine NCCS(=O)O [M-H]- 108.0125549 8.060431083 Glyceric acid O=C(O)[C@H](O)CO [M-H]- 105.0193922 6.157655973 3-Hydroxybutyric acid NA [M-H]- 103.0401536 3.969921716 3-Hydroxyisobutyric acid NA [M-H]- 103.0401168 4.661603789 Uracil O=c1cc[nH]c(=O)[nH]1 [M-H]- 111.0200812 4.286669445 Creatinine CN1CC(=O)NC1=N [M-H]- 112.051662 4.771661271 Proline NA [M-H]- 114.0561138 6.541277452 Fumaric acid NA [M-H]- 115.0037589 9.24012864 Maleic acid NA [M-H]- 115.0037572 8.287890098 Valine NA [M-H]- 116.0717893 6.321451979 Betaine NA [M-H]- 116.0717932 5.599748178 Threonine NA [M-H]- 118.0510864 7.640506391 Succinate NA [M-H]- 117.0194331 8.597142343 Nicotinamide NA [M-H]- 121.0407332 3.83905483 Benzoic acid O=C(O)c1ccccc1 [M-H]- 121.0296658 3.839230252 Thymine Cc1c[nH]c(=O)[nH]c1=O [M-H]- 125.035847 3.852574051 Taurine NCCS(=O)(=O)O [M-H]- 124.0074771 7.999147524 Oxalacetic acid O=C(O)CC(=O)C(=O)O [M-H]- 130.9987788 9.110429863 Creatine NA [M-H]- 130.0623306 7.820381387 Pyroglutamate NA [M-H]- 128.0354199 5.031236504 Asparagine NA [M-H]- 131.0464019 8.213951097 Ketoleucine NA [M-H]- 129.055899 2.590819067 Heptanoic acid CCCCCCC(=O)O [M-H]- 129.0922526 3.662679739 Ornithine NA [M-H]- 131.082782 13.39214506 Aspartic acid NA [M-H]- 132.0303549 8.292973984 Adenine Nc1ncnc2nc[nH]c12 [M-H]- 134.0474015 3.848585063 Malate NA [M-H]- 133.0144009 9.220677685 Phosphoethanolamine NA [M-H]- 140.0120415 8.894147279 2-Oxoglutarate NA [M-H]- 145.0144988 8.872685591 Caprylic acid CCCCCCCC(=O)O [M-H]- 143.107944 2.402972415 Lysine NA [M-H]- 145.098455 14.48654751 Glutamine NA [M-H]- 145.0621376 8.103987722 Methionine NA [M-H]- 148.043989 5.726763876 2-Hydroxyglutarate NA [M-H]- 147.0300859 8.611050306 D4-DL-Lysine [2H]C([2H])(CN)C([2H])([2H])CC(N)C(=O)O [M-H]- 149.1235523 14.54806326 Glutamate NA [M-H]- 146.0460118 8.030981652 Xanthine O=c1[nH]c(=O)c2[nH]cnc2[nH]1 [M-H]- 151.0263554 5.926712437 3-Hydroxyphenylacetic acid NA [M-H]- 151.0402709 3.834906681 L-Arabitol OC[C@H](O)C(O)[C@@H](O)CO [M-H]- 151.0613861 6.630624903 3-Sulfinoalanine NA [M-H]- 152.0024454 7.934717407 Orotate NA [M-H]- 155.0100459 5.120286351 Histidine NA [M-H]- 154.062341 7.858588986 Allantoin NC(=O)NC1NC(=O)NC1=O [M-H]- 157.0368904 7.389443259 Dihydroorotate NA [M-H]- 157.0256519 5.674340129 Succinylacetone CC(=O)CC(=O)CCC(=O)O [M-H]- 157.0508172 3.835164968 N-acetylvaline NA [M-H]- 158.082455 3.836088295 Pelargonic acid CCCCCCCCC(=O)O [M-H]- 157.1236158 2.338885602 Gly-ser NA [M-H]- 161.0570512 6.800826248 N-acetylcysteine NA [M-H]- 162.0232935 3.959511489 Aminoadipic acid NC(CCCC(=O)O)C(=O)O [M-H]- 160.0617577 8.207423327 Phenylalanine NA [M-H]- 164.0719234 4.915620408 3-Hydroxymethylglutarate NA [M-H]- 161.0457806 7.853191512 N-acetyltaurine NA [M-H]- 166.0181971 4.404418137 Phosphoenolpyruvate NA [M-H]- 166.9753685 10.44439188 Urate NA [M-H]- 167.0212545 6.904996845 3-Methylhistidine NA [M-H]- 168.0780933 6.571616564 Cysteic acid NA [M-H]- 167.9975022 8.716394836 Pyridoxine Cc1ncc(CO)c(CO)c1O [M-H]- 168.0668594 3.971752444 Dihydroxyacetone phosphate NA [M-H]- 168.9910011 8.629706166 Glyceraldehyde 3-p NA [M-H]- 168.9909963 9.385126968 D5-Phenylalanine [2H]c1c([2H])c([2H])c(CC(N)C(=O)O)c([2H])c1[2H] [M-H]- 169.1032664 4.927643045 Glycerol 3-phosphate O=P(O)(O)OC[C@H](O)CO [M-H]- 171.0066767 7.593859836 N-Acetylornithine CC(=O)N[C@@H](CCCN)C(=O)O [M-H]- 173.0934027 7.004593223 Arginine NA [M-H]- 173.1046799 15.23596124 Capric acid CCCCCCCCCC(=O)O [M-H]- 171.13935 2.33644104 Citrulline NC(=O)NCCC[C@H](N)C(=O)O [M-H]- 174.0886003 8.64856563 N-acetylaspartate NA [M-H]- 174.0409684 8.187711343 Aconitate NA [M-H]- 173.009363 10.52991772 N-formylmethionine NA [M-H]- 176.0389514 3.846348327 Ascorbate NA [M-H]- 175.0251469 7.946835099 Cys-gly NA [M-H]- 177.0342181 7.751255597 Hippurate NA [M-H]- 178.0512446 3.812962869 Glucosamine N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O [M-H]- 178.0723146 5.601046438 Tyrosine NA [M-H]- 180.0669246 6.790057639 Hydroxyphenyllactic acid O=C(O)C(O)Cc1ccc(O)cc1 [M-H]- 181.0508489 4.524133531 Sorbitol OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO [M-H]- 181.0720574 7.336769604 Phosphorylcholine C[N+](C)(C)CCOP(=O)(O)O [M-H]- 182.0589352 8.090239497 Myoinositol NA [M-H]- 179.0564076 9.515141292 Glucose NA [M-H]- 179.0563224 7.948381286 d4-tyrosine [2H]c1c([2H])c(C[C@@H](N)C(=O)O)c([2H])c([2H])c1O [M-H]- 184.0919828 6.810038518 3-Phosphoglycerate NA [M-H]- 184.986006 10.04383545 Phosphoserine N[C@@H](COP(=O)(O)O)C(=O)O [M-H]- 184.0019165 9.500648122 N-Acetylglutamine NA [M-H]- 187.0726538 5.228842337 10-Hydroxydecanoate NA [M-H]- 187.1343062 2.384434687 Azelaic acid O=C(O)CCCCCCCC(=O)O [M-H]- 187.0978489 5.724492332 N-acetylglutamine NA [M-H]- 188.0567319 7.849323184 Gly-asp NA [M-H]- 189.0519952 9.360660301 N-acetylmethionine NA [M-H]- 190.0546324 3.835371675 Galacturonic acid O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O [M-H]- 193.0371437 3.987059143 Citrate NA [M-H]- 191.0200859 10.77297435 Galactonic acid NA [M-H]- 195.0512388 7.299783308 Erythrose 4-phosphate NA [M-H]- 199.0016807 9.786724541 Leu-ala NA [M-H]- 201.1248193 3.823415997 Dodecanoic acid CCCCCCCCCCCC(=O)O [M-H]- 199.1706601 2.301146632 Tryptophan NA [M-H]- 203.082936 5.886786746 Indolelactic acid O=C(O)C(O)Cc1c[nH]c2ccccc12 [M-H]- 204.0668532 4.00608211 Gly-glu NA [M-H]- 203.06755 9.126702142 Phosphocreatine CN(CC(=O)O)C(=N)NP(=O)(O)O [M-H]- 210.0288052 8.560594373 12-Hydroxydodecanoic acid O=C(O)CCCCCCCCCCCO [M-H]- 215.1654761 2.346786264 Gamma-glutamylalanine NA [M-H]- 217.0831297 4.975080653 Pantothenic acid CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O [M-H]- 218.1035908 4.167373135 Cystathionine NA [M-H]- 221.0604043 9.491280499 Carnosine NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O [M-H]- 225.0996086 8.479007812 Ribulose 5-phosphate NA [M-H]- 229.012044 8.844732184 Ribose-1-p NA [M-H]- 229.0121642 8.448513075 Myristic acid CCCCCCCCCCCCCC(=O)O [M-H]- 227.2019933 2.317800857 Cystine NA [M-H]- 239.0167732 8.822636913 Pseudouridine O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 [M-H]- 243.0624329 6.189586314 beta-Asp-Leu CC(C)C[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O [M-H]- 245.1144491 5.871497466 Gamma-glutamylcysteine NA [M-H]- 249.0552447 7.621345926 Palmitoleic acid CCCCCC/C=CCCCCCCCC(=O)O [M-H]- 253.2177998 2.28457738 Glucosamine 6-phosphate N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O [M-H]- 258.0385663 8.577225487 Glucose 6-phosphate O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O [M-H]- 259.0226807 9.78410313 Palmitic acid CCCCCCCCCCCCCCCC(=O)O [M-H]- 255.2332422 2.297452675 Asp-glu NA [M-H]- 261.0730564 10.27797575 Thiamine Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 [M-H]- 263.0974444 11.93315018 Deaminoneuraminic acid NA [M-H]- 267.072808 8.174660078 Inosine O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O [M-H]- 267.0735562 5.531725812 Heptadecanoic acid CCCCCCCCCCCCCCCCC(=O)O [M-H]- 269.2489333 2.246270426 6-Phosphogluconic acid O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O [M-H]- 275.0174966 10.57762578 Saccharopine N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O [M-H]- 275.1250882 8.685555913 Glu-glu NA [M-H]- 275.0887575 10.15571039 Linoleate NA [M-H]- 279.2333751 2.337453178 Ophthalmic acid CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O [M-H]- 288.1203674 7.108371849 Oleic acid CCCCCCCC/C=CCCCCCCCC(=O)O [M-H]- 281.2489622 2.264468484 Sedoheptulose-7-phosphate NA [M-H]- 289.0332969 9.379073654 Stearic acid CCCCCCCCCCCCCCCCCC(=O)O [M-H]- 283.2645626 2.264132843 N-acetylglucosamine-6-phosphate NA [M-H]- 300.0494139 8.273673469 N-acetylasparthylglutamate NA [M-H]- 303.0838816 9.946109645 N-acetylneuraminate NA [M-H]- 308.0990509 7.151902455 Glutathione N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O [M-H]- 306.0769538 7.750953904 Thymidine monophosphate NA [M-H]- 321.0497922 6.915835387 Uridine monophosphate NA [M-H]- 323.0290796 8.484405267 Docosahexaenoic acid CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O [M-H]- 327.2335573 2.261214607 Inosine-monophosphate NA [M-H]- 347.0404487 8.717851428 Adenosine monophosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O [M-H]- 346.0563791 7.457766431 Deoxyguanosine monophosphate NA [M-H]- 346.0564578 8.688384547 S-adenosylhomocysteine NA [M-H]- 383.1148851 7.033520073 Cytidine diphosphate NA [M-H]- 402.0118115 10.05298789 Uridine diphosphate NA [M-H]- 402.9957607 9.698082413 Adenosine phosphosulfate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O [M-H]- 426.0119939 9.591562261 Adenosine diphosphate NA [M-H]- 426.0228622 8.693421541 Folic acid Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 [M-H]- 440.1332546 9.671320217 Guanosine diphosphate Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 [M-H]- 442.0178614 10.68207929 CDP-ethanolamine NA [M-H]- 445.0536732 9.230100669 LPE(16:0/0:0) NA [M-H]- 452.2789808 2.493171211 LPE(18:0/0:0) NA [M-H]- 480.3102432 2.465518676 LPE(18:1) NA [M-H]- 478.2945676 2.46090162 Cytidine triphosphate Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 [M-H]- 481.9779811 11.07164428 Uridine triphosphate NA [M-H]- 482.9618644 10.68945186 Guanosine triphosphate Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 [M-H]- 521.9838068 11.69135665 Adenosine triphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O [M-H]- 505.989028 9.754157877 Cer(18:1;O2/16:0) NA [M-H]- 536.5049732 2.164213881 UDP-glucose NA [M-H]- 565.0493638 9.455620013 UDP-glucuronic acid NA [M-H]- 579.0286624 11.4799613 ADP-glucose NA [M-H]- 588.0765975 10.25518754 GDP-glucose NA [M-H]- 604.0710199 10.76666077 UDP-n-acetylglucosamine NA [M-H]- 606.0753377 8.535493625 Oxidized glutathione NA [M-H]- 611.147801 10.15156163 NAD NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 [M-H]- 662.1041171 7.596788579 NADH NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 [M-H]- 664.1195396 7.33865222 PE(16:0/18:1) NA [M-H]- 716.5272722 2.164657063 PE(16:0/20:4) NA [M-H]- 738.5122049 2.149823393 NADP NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 [M-H]- 742.0715672 9.760441953 PE(O-18:1(1Z)/20:4(5Z,8Z,11Z,14Z)) CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@H](CO/C=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN [M-H]- 750.5497834 2.147533335 FAD Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C [M-H]- 784.1546942 5.948299868 Sucrose NA [M-H]- 341.109527 8.726299424 Isoleucine NA [M-H]- 130.0874616 5.550280521 Leucine NA [M-H]- 130.0874507 5.300901166 Fructose 6-phosphate NA [M-H]- 259.0225245 9.122177707 Cyclic AMP NA [M-H]- 328.0455261 4.684316652 Fructose-1,6-bisphosphate NA [M-H]- 338.9894755 10.94505892 METABOLITES_END #END