#METABOLOMICS WORKBENCH juliehaines_20240628_060541 DATATRACK_ID:4963 STUDY_ID:ST003315 ANALYSIS_ID:AN005429 PROJECT_ID:PR002062 VERSION 1 CREATED_ON July 12, 2024, 5:48 pm #PROJECT PR:PROJECT_TITLE Randomized phase II trial of pre-operative fulvestrant with or without PR:PROJECT_TITLE enzalutamide for ER+/Her2- primary breast cancer: effects on tumor immune PR:PROJECT_TITLE microenvironment and clinical outcomes. PR:PROJECT_SUMMARY Most ER+ breast cancers (BC) express androgen receptors (AR). This randomized PR:PROJECT_SUMMARY phase II trial of 4 months of neoadjuvant fulvestrant (Fulv) alone or with PR:PROJECT_SUMMARY enzalutamide (Combo) assessed whether the addition of AR blockade to Fulv would PR:PROJECT_SUMMARY limit residual tumor at time of surgery, as measured by modified preoperative PR:PROJECT_SUMMARY endocrine predictive index (PEPI) score. Eligible patients were women with PR:PROJECT_SUMMARY ER+/HER2- primary BC cT2 or greater. Stratification factors were clinical node PR:PROJECT_SUMMARY and T-stage. Fresh tumor biopsies were required at study entry, after 4 weeks on PR:PROJECT_SUMMARY therapy (W5), and at surgery (W17). Laboratory analyses on tumors included PR:PROJECT_SUMMARY immunochemistry (IHC) for ER/PR/AR/GR and Ki67 protein, evaluation of gene PR:PROJECT_SUMMARY expression, multiplex for myeloid lineage immune cells, reverse phase protein PR:PROJECT_SUMMARY array, and plasma metabolomic analyses. 59 out of 69 consented patients were PR:PROJECT_SUMMARY evaluable. Toxicity was as expected with endocrine therapy. Combo achieved PR:PROJECT_SUMMARY PEPI=0 more frequently (24%: 8/33) than Fulv (8%: 2/26). Ki67 was <10% across PR:PROJECT_SUMMARY arms by W5 or surgery in most patients (23/33 (70%) on Combo, 21/26 (81%) on PR:PROJECT_SUMMARY Fulv). mTOR activation was elevated in tumors with poor Ki67 response. Tumors in PR:PROJECT_SUMMARY both arms showed decreased estrogen-regulated and cell division gene sets, while PR:PROJECT_SUMMARY Combo uniquely exhibited enrichment of immune activation genes sets, including PR:PROJECT_SUMMARY interferon gamma, complement, inflammation, antigen processing, and B and T cell PR:PROJECT_SUMMARY activation. Multiplex IHC showed significantly reduced tumor-associated PR:PROJECT_SUMMARY macrophages and CD14+/HLADR-/CD68- MDSCs with Combo at W5. In summary, Combo PR:PROJECT_SUMMARY achieved a higher PEPI=0 response, Ki67 response, and more activated tumor PR:PROJECT_SUMMARY immune microenvironment than Fulv. The odds of response were 4.6-fold higher for PR:PROJECT_SUMMARY patients with ILC versus IDC. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LABORATORY Core director Angelo D'Alessandro, study PI Jennifer Richer PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Randomized phase II trial of pre-operative fulvestrant with or without ST:STUDY_TITLE enzalutamide for ER+/Her2- primary breast cancer: effects on tumor immune ST:STUDY_TITLE microenvironment and clinical outcomes. ST:STUDY_SUMMARY This randomized phase II trial of 4 months of neoadjuvant fulvestrant (Fulv) ST:STUDY_SUMMARY alone or with enzalutamide (Combo) assessed whether the addition of AR blockade ST:STUDY_SUMMARY to Fulv would limit residual tumor at time of surgery, as measured by modified ST:STUDY_SUMMARY preoperative endocrine predictive index (PEPI) score. Eligible patients were ST:STUDY_SUMMARY women with ER+/HER2- primary BC cT2 or greater. Lithium-heparin (LiHep) plasma ST:STUDY_SUMMARY samples were obtained every 4 weeks until surgery and one month after surgery ST:STUDY_SUMMARY then analyzed by MS-based metabolomics. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Female #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 01-001 AG-1 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-1 SUBJECT_SAMPLE_FACTORS 01-001 AG-2 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-2 SUBJECT_SAMPLE_FACTORS 01-002 AG-3 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-3 SUBJECT_SAMPLE_FACTORS 01-002 AG-4 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-4 SUBJECT_SAMPLE_FACTORS 01-003 AG-5 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-5 SUBJECT_SAMPLE_FACTORS 01-003 AG-6 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-6 SUBJECT_SAMPLE_FACTORS 01-004 AG-7 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-7 SUBJECT_SAMPLE_FACTORS 01-004 AG-8 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-8 SUBJECT_SAMPLE_FACTORS 01-006 AG-9 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-9 SUBJECT_SAMPLE_FACTORS 01-006 AG-10 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-10 SUBJECT_SAMPLE_FACTORS 01-007 AG-11 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-11 SUBJECT_SAMPLE_FACTORS 01-007 AG-12 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-12 SUBJECT_SAMPLE_FACTORS 01-008 AG-13 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-13 SUBJECT_SAMPLE_FACTORS 01-008 AG-14 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-14 SUBJECT_SAMPLE_FACTORS 01-009 AG-15 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-15 SUBJECT_SAMPLE_FACTORS 01-009 AG-16 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-16 SUBJECT_SAMPLE_FACTORS 01-010 AG-17 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-17 SUBJECT_SAMPLE_FACTORS 01-011 AG-18 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-18 SUBJECT_SAMPLE_FACTORS 01-011 AG-19 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-19 SUBJECT_SAMPLE_FACTORS 01-012 AG-20 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-20 SUBJECT_SAMPLE_FACTORS 01-012 AG-21 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-21 SUBJECT_SAMPLE_FACTORS 01-013 AG-22 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-22 SUBJECT_SAMPLE_FACTORS 01-013 AG-23 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-23 SUBJECT_SAMPLE_FACTORS 01-014 AG-24 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-24 SUBJECT_SAMPLE_FACTORS 01-014 AG-25 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-25 SUBJECT_SAMPLE_FACTORS 01-015 AG-26 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-26 SUBJECT_SAMPLE_FACTORS 01-015 AG-27 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-27 SUBJECT_SAMPLE_FACTORS 01-016 AG-28 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-28 SUBJECT_SAMPLE_FACTORS 01-016 AG-29 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-29 SUBJECT_SAMPLE_FACTORS 01-018 AG-30 Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-30 SUBJECT_SAMPLE_FACTORS 01-018 AG-31 Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-31 SUBJECT_SAMPLE_FACTORS 01-019 AG-32 Sample source:Plasma | Histology :not available | Lab Ki67 Group :not available | PEPI Score :not available | Visit :Baseline | Arm :not enrolled, baseline only RAW_FILE_NAME(Raw file name)=AG-32 SUBJECT_SAMPLE_FACTORS 01-020 AG-33 Sample source:Plasma | Histology :Other | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-33 SUBJECT_SAMPLE_FACTORS 01-020 AG-34 Sample source:Plasma | Histology :Other | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-34 SUBJECT_SAMPLE_FACTORS 01-021 AG-35 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-35 SUBJECT_SAMPLE_FACTORS 01-021 AG-36 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-36 SUBJECT_SAMPLE_FACTORS 01-022 AG-37 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-37 SUBJECT_SAMPLE_FACTORS 01-022 AG-38 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-38 SUBJECT_SAMPLE_FACTORS 01-023 AG-39 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-39 SUBJECT_SAMPLE_FACTORS 01-023 AG-40 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-40 SUBJECT_SAMPLE_FACTORS 02-001 AG-41 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-41 SUBJECT_SAMPLE_FACTORS 02-001 AG-42 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-42 SUBJECT_SAMPLE_FACTORS 02-002 AG-43 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-43 SUBJECT_SAMPLE_FACTORS 02-002 AG-44 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-44 SUBJECT_SAMPLE_FACTORS 02-003 AG-45 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-45 SUBJECT_SAMPLE_FACTORS 02-004 AG-46 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-46 SUBJECT_SAMPLE_FACTORS 02-004 AG-47 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-47 SUBJECT_SAMPLE_FACTORS 02-005 AG-48 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-48 SUBJECT_SAMPLE_FACTORS 02-005 AG-49 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-49 SUBJECT_SAMPLE_FACTORS 02-007 AG-50 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-50 SUBJECT_SAMPLE_FACTORS 02-008 AG-51 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-51 SUBJECT_SAMPLE_FACTORS 02-009 AG-52 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-52 SUBJECT_SAMPLE_FACTORS 02-009 AG-53 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-53 SUBJECT_SAMPLE_FACTORS 02-010 AG-54 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-54 SUBJECT_SAMPLE_FACTORS 02-010 AG-55 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-55 SUBJECT_SAMPLE_FACTORS 02-011 AG-56 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-56 SUBJECT_SAMPLE_FACTORS 02-011 AG-57 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-57 SUBJECT_SAMPLE_FACTORS 02-012 AG-58 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-58 SUBJECT_SAMPLE_FACTORS 02-012 AG-59 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-59 SUBJECT_SAMPLE_FACTORS 02-013 AG-60 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-60 SUBJECT_SAMPLE_FACTORS 02-013 AG-61 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-61 SUBJECT_SAMPLE_FACTORS 02-014 AG-62 Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-62 SUBJECT_SAMPLE_FACTORS 02-014 AG-63 Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-63 SUBJECT_SAMPLE_FACTORS 03-001 AG-64 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-64 SUBJECT_SAMPLE_FACTORS 03-003 AG-65 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-65 SUBJECT_SAMPLE_FACTORS 03-003 AG-66 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-66 SUBJECT_SAMPLE_FACTORS 03-006 AG-67 Sample source:Plasma | Histology :not available | Lab Ki67 Group :not available | PEPI Score :not available | Visit :Baseline | Arm :not enrolled, baseline only RAW_FILE_NAME(Raw file name)=AG-67 SUBJECT_SAMPLE_FACTORS 03-007 AG-68 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-68 SUBJECT_SAMPLE_FACTORS 03-007 AG-69 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-69 SUBJECT_SAMPLE_FACTORS 03-008 AG-70 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-70 SUBJECT_SAMPLE_FACTORS 03-008 AG-71 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-71 SUBJECT_SAMPLE_FACTORS 03-010 AG-72 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-72 SUBJECT_SAMPLE_FACTORS 03-010 AG-73 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-73 SUBJECT_SAMPLE_FACTORS 03-011 AG-74 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-74 SUBJECT_SAMPLE_FACTORS 03-011 AG-75 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-75 SUBJECT_SAMPLE_FACTORS 03-012 AG-76 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-76 SUBJECT_SAMPLE_FACTORS 03-012 AG-77 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-77 SUBJECT_SAMPLE_FACTORS 03-013 AG-78 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-78 SUBJECT_SAMPLE_FACTORS 03-013 AG-79 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-79 SUBJECT_SAMPLE_FACTORS 03-014 AG-80 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-80 SUBJECT_SAMPLE_FACTORS 03-014 AG-81 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-81 SUBJECT_SAMPLE_FACTORS 03-015 AG-82 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-82 SUBJECT_SAMPLE_FACTORS 03-015 AG-83 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-83 SUBJECT_SAMPLE_FACTORS 03-016 AG-84 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-84 SUBJECT_SAMPLE_FACTORS 03-016 AG-85 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-85 SUBJECT_SAMPLE_FACTORS 03-017 AG-86 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-86 SUBJECT_SAMPLE_FACTORS 03-017 AG-87 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-87 SUBJECT_SAMPLE_FACTORS 03-018 AG-88 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-88 SUBJECT_SAMPLE_FACTORS 03-018 AG-89 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-89 SUBJECT_SAMPLE_FACTORS 03-019 AG-90 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-90 SUBJECT_SAMPLE_FACTORS 03-019 AG-91 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-91 SUBJECT_SAMPLE_FACTORS 03-020 AG-92 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-92 SUBJECT_SAMPLE_FACTORS 03-020 AG-93 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-93 SUBJECT_SAMPLE_FACTORS 03-021 AG-94 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-94 SUBJECT_SAMPLE_FACTORS 03-021 AG-95 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-95 SUBJECT_SAMPLE_FACTORS 03-022 AG-96 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-96 SUBJECT_SAMPLE_FACTORS 03-022 AG-97 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-97 SUBJECT_SAMPLE_FACTORS 03-023 AG-98 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-98 SUBJECT_SAMPLE_FACTORS 03-023 AG-99 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-99 SUBJECT_SAMPLE_FACTORS 03-024 AG-100 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-100 SUBJECT_SAMPLE_FACTORS 03-024 AG-101 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-101 SUBJECT_SAMPLE_FACTORS 03-026 AG-102 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-102 SUBJECT_SAMPLE_FACTORS 03-026 AG-103 Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-103 SUBJECT_SAMPLE_FACTORS 03-028 AG-104 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-104 SUBJECT_SAMPLE_FACTORS 03-028 AG-105 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-105 SUBJECT_SAMPLE_FACTORS 03-029 AG-106 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-106 SUBJECT_SAMPLE_FACTORS 03-029 AG-107 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-107 SUBJECT_SAMPLE_FACTORS 03-030 AG-108 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-108 SUBJECT_SAMPLE_FACTORS 03-031 AG-109 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant RAW_FILE_NAME(Raw file name)=AG-109 SUBJECT_SAMPLE_FACTORS 03-032 AG-110 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-110 SUBJECT_SAMPLE_FACTORS 03-032 AG-111 Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination RAW_FILE_NAME(Raw file name)=AG-111 #COLLECTION CO:COLLECTION_SUMMARY Lithium-heparin (LiHep) plasma samples were obtained every 4 weeks until surgery CO:COLLECTION_SUMMARY and one month after surgery. After collection LiHep vacutainers were centrifuged CO:COLLECTION_SUMMARY for 20 minutes (600 x g), separated plasma was transferred to a 15 mL conical CO:COLLECTION_SUMMARY tube, centrifuged a second time for 15 minutes (1500 x g), aliquoted into 500 uL CO:COLLECTION_SUMMARY aliquots, and stored at -80⁰C until analysis. CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY Study design and treatments NCT02955394 (COMIRB 16-1042) was an open-label TR:TREATMENT_SUMMARY randomized phase II trial of fulvestrant with or without enzalutamide. TR:TREATMENT_SUMMARY Fulvestrant 500 mg IM was administered on day 1, 15, 29, and then every 4 weeks TR:TREATMENT_SUMMARY for a total of 4 months. Enzalutamide 160 mg po daily was given concurrently for TR:TREATMENT_SUMMARY 4 months for those women assigned to the combination (Fig. 1A). Surgery was TR:TREATMENT_SUMMARY anticipated to occur immediately after week 17, upon completion of enzalutamide; TR:TREATMENT_SUMMARY however timing was subject to surgeon and operating suite availability. As drug TR:TREATMENT_SUMMARY supply was limited, enzalutamide could not always be continued until the day TR:TREATMENT_SUMMARY prior to surgery as originally planned. Stratification factors were institution, TR:TREATMENT_SUMMARY clinical node status (N0,N+), and T-stage (T2,T3/4). Pre- or peri-menopausal TR:TREATMENT_SUMMARY women received concurrent ovarian suppression with a gonadotropinreleasing TR:TREATMENT_SUMMARY hormone agonist. The study was conducted at the Universities of Colorado and TR:TREATMENT_SUMMARY Tennessee and Memorial Sloan Kettering Cancer Center. The study protocol and its TR:TREATMENT_SUMMARY amendments 16 were approved by the respective Institutional Review Boards as TR:TREATMENT_SUMMARY well as the Department of Defence HRPO committee. All patients provided written TR:TREATMENT_SUMMARY informed consent prior to participating in the study. The study was conducted TR:TREATMENT_SUMMARY under the principles of the World Medical Association, Declaration of Helsinki, TR:TREATMENT_SUMMARY and Good Clinical Practice guidelines of the International Conference on TR:TREATMENT_SUMMARY Harmonisation. The study did not require an Investigational New Drug TR:TREATMENT_SUMMARY Application. Drug support (enzalutamide) was provided by Astellas and Pfizer as TR:TREATMENT_SUMMARY part of this investigator-sponsored research study. Study population Eligible TR:TREATMENT_SUMMARY patients were women ≥18 years of age with adequate organ and bone marrow TR:TREATMENT_SUMMARY function and an ECOG performance score (PS) of 2 or less. All had primary breast TR:TREATMENT_SUMMARY cancer of at least 2 cm in size (>T2, N0-2, M0) determined to be ER positive and TR:TREATMENT_SUMMARY HER2 negative. Men were excluded due to potential confounding from androgenic TR:TREATMENT_SUMMARY stimuli. History of seizures was exclusionary due to the toxicity profile of TR:TREATMENT_SUMMARY enzalutamide. Determination of AR expression was not a requirement as it was TR:TREATMENT_SUMMARY expected that ~90% of tumors would stain for AR, and the assay has not yet been TR:TREATMENT_SUMMARY validated for clinical decision-making. Concomitant medications with substantial TR:TREATMENT_SUMMARY pharmacokinetic (PK) interaction with enzalutamide were avoided. Safety and TR:TREATMENT_SUMMARY antitumor assessment All patients who received at least one dose of enzalutamide TR:TREATMENT_SUMMARY were assessed for safety biweekly for the first 4 weeks, then every 4 weeks TR:TREATMENT_SUMMARY until 30 days after the last dose of enzalutamide. Safety and tolerability were TR:TREATMENT_SUMMARY determined by assessment of adverse events (AEs), physical examinations, ECOG TR:TREATMENT_SUMMARY PS, vital signs, and laboratory tests. The severity of abnormal laboratory TR:TREATMENT_SUMMARY values and AEs 17 were classified using the National Cancer Institute Common TR:TREATMENT_SUMMARY Terminology Criteria for Adverse Events (CTCAE), version 4.03. SAEs were also TR:TREATMENT_SUMMARY evaluated by Astellas Pharma Global Development – United States. A monthly TR:TREATMENT_SUMMARY teleconference was held amongst the institutional investigators to review TR:TREATMENT_SUMMARY patients and adverse events. An institutional Data Safety and Monitoring TR:TREATMENT_SUMMARY Committee at University of Colorado also had oversight for monitoring. Tissue TR:TREATMENT_SUMMARY acquisition Fresh tumor biopsies (core needle biopsies of the breast) were TR:TREATMENT_SUMMARY required at study entry (BL), and after 4 weeks on therapy (when both Fulv and E TR:TREATMENT_SUMMARY were likely at steady state concentrations) and these were termed “W5” TR:TREATMENT_SUMMARY biopsy. Fresh frozen and fixed tissue was collected at the time of surgery. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma aliquots were thawed on ice then metabolites extracted from a 20 uL SP:SAMPLEPREP_SUMMARY plasma aliquot using 480 uL of cold 5:3:2 MeOH:acetonitrile:water. Samples were SP:SAMPLEPREP_SUMMARY vortexed 30 min at 4 degrees C then supernatants clarified by centrifugation (10 SP:SAMPLEPREP_SUMMARY min, 10,000 g, 4 degrees C) and transferred to autosampler vials. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Positive C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, 2.75-3 min CH:FLOW_GRADIENT 95-5% B, 3-5 min hold at 5% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 10 uL #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 120 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS We use a Thermo Orbitrap Exploris 120. Resolution 120,000, scan range 65-975 MS:MS_COMMENTS m/z, maximum injection time 100 ms, microscans 1, automatic gain control (AGC) MS:MS_COMMENTS detection duration 20 msec, source voltage 3.5 kV, capillary temperature 320 C, MS:MS_COMMENTS vaporizer temp 200 C, and sheath gas 50, auxiliary gas 10, and sweep gas 1 (all MS:MS_COMMENTS nitrogen). Data converted to mzXML using RawConverter. Metabolites were MS:MS_COMMENTS annotated and integrated using Maven in conjunction with the KEGG database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples AG-1 AG-2 AG-3 AG-4 AG-5 AG-6 AG-7 AG-8 AG-9 AG-10 AG-11 AG-12 AG-13 AG-14 AG-15 AG-16 AG-17 AG-18 AG-19 AG-20 AG-21 AG-22 AG-23 AG-24 AG-25 AG-26 AG-27 AG-28 AG-29 AG-30 AG-31 AG-32 AG-33 AG-34 AG-35 AG-36 AG-37 AG-38 AG-39 AG-40 AG-41 AG-42 AG-43 AG-44 AG-45 AG-46 AG-47 AG-48 AG-49 AG-50 AG-51 AG-52 AG-53 AG-54 AG-55 AG-56 AG-57 AG-58 AG-59 AG-60 AG-61 AG-62 AG-63 AG-64 AG-65 AG-66 AG-67 AG-68 AG-69 AG-70 AG-71 AG-72 AG-73 AG-74 AG-75 AG-76 AG-77 AG-78 AG-79 AG-80 AG-81 AG-82 AG-83 AG-84 AG-85 AG-86 AG-87 AG-88 AG-89 AG-90 AG-91 AG-92 AG-93 AG-94 AG-95 AG-96 AG-97 AG-98 AG-99 AG-100 AG-101 AG-102 AG-103 AG-104 AG-105 AG-106 AG-107 AG-108 AG-109 AG-110 AG-111 Factors Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :not available | Lab Ki67 Group :not available | PEPI Score :not available | Visit :Baseline | Arm :not enrolled, baseline only Sample source:Plasma | Histology :Other | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Other | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Other | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :not available | Lab Ki67 Group :not available | PEPI Score :not available | Visit :Baseline | Arm :not enrolled, baseline only Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Lobular | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :not available | PEPI Score :>0 | Visit :C4D1 | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :High BL, High W5 | PEPI Score :>0 | Visit :Baseline | Arm :Fulvestrant Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :Baseline | Arm :Combination Sample source:Plasma | Histology :Ductal | Lab Ki67 Group :Low BL, Low W5 | PEPI Score :>0 | Visit :C4D1 | Arm :Combination alanine 8418233 7862040 8866402 8177440.5 12277024 9682468 11669203 9887585 6701986.5 6652307.5 12082903 9162144 18841926 10512660 9270913 9002627 13950927 7644981.5 5007558.5 9236291 10470399 13659155 11348919 12638685 15001467 15755093 14548272 12115888 12084799 9078521 7883081.5 6208653.5 12732597 6617933.5 11811781 9794375 9349249 6326835.5 12733881 8305518.5 7700278.5 7561545.5 8683724 8969423 9870705 10309223 9019155 7269401.5 11733679 12973515 10765984 13642716 11029137 8823633 7872956 9704347 8314757.5 10935977 10174892 11480332 12825581 7113968 7396624 7901817.5 9978545 9878533 11474013 9496367 8761671 8630031 5954498 6366035.5 6045880.5 8679808 6307676.5 8376716 8294725.5 9710115 9909275 11956261 13372779 6195277.5 9808747 9325563 10259849 8077394 8295836.5 8874486 8147920 9680691 9359961 9515976 11829731 11224493 15068825 10614214 12105281 11011148 10188216 10761239 9637895 14872663 12957011 4542615 10357505 11375337 10429664 11867641 11498749 8134597.5 12295335 arginine 1444433.88 2407199.75 4537306.5 3967503.25 2234613 2479046 2845713.25 3415102.75 1941162 1806804.12 2060026.12 2535457.75 2409198.75 2946562.75 1615895 2194816.25 3110057.75 2940147.25 2306568.25 2794743.75 3939897.25 2853458.75 2485208.75 1510039.62 2273865.25 2144614.25 1594650.88 2262478.5 3436943.75 2062784.88 1902701.88 1769955.62 1694706.12 2397833.75 1660487.38 1995705 2247678.25 1196257.38 1274893.12 2015402.5 2000842.38 2373290.75 2908880 3212048 2621878.75 3882495 2418270.25 2554484.25 1839887.38 4766809.5 5472218 3228036.25 3071256.75 4335109.5 2834674 4761668 3720394 2974426.25 2235847 2735386.75 3637104.25 4013526.75 4228976.5 2756528.25 2824367.75 3165579.25 3646370.75 2164584 3473084 2264626 2516428.25 1923156 1803830.62 2320756.5 2539698.75 4188056 3604241.75 4393811.5 1874582.62 1766129.38 1203123.88 2540027 4238823.5 4504674 3707158 2329301 1885830.62 2301956 1572696.12 2412193.25 2363582.25 3181838.25 2476273.75 2214788.25 2457871.75 3434130.25 2173653.75 3486772 2356558.5 2368175.5 1041217.94 1541359 1141778.62 1985874.5 1882502.12 2284869.75 1467902.88 4157008 3750102 3474997 4301159.5 glutamine 2853647 3404328 3788400.25 3960249.25 4017793.75 3194572.25 2817070 2757601.75 2625049.25 2490625.75 3416423 3638688.75 3023169.25 2667116 3949104 4443960 4344738.5 3012066 2756647 3762729 4421677 3541986.75 3697963.25 2915160 2997697.25 3604170.25 3564673.25 3686287.75 3624258.25 2630768.75 3066874 2841632.75 3530104 3033994.75 4092815 3648657.25 3257941.25 2823354.25 3646102.25 3119158 3241662 2819164.75 3062958.75 3638554 4418658 3486679.75 3019555.75 3508378.25 3569823.25 3056906.25 3537669.75 4133544.75 3594490 3798584.75 2771107.75 3575426.75 3908108.75 2839284.75 3917147.25 3721276.25 3587018.75 3165357.25 3596568 2885062 4189181.25 4361550.5 4099145.25 3484410.25 3580547.25 3275367.75 3001040.25 3027214.75 2974857.75 2821321.75 3754657 3266794.25 4170306.75 3486687 3581388.75 3529087.75 4245826 2994878.75 3685264.75 4590531 3611135.25 3110614.25 3859407.25 4014074 3956263.25 2928940.25 3479923.75 2823250.75 2982538.25 3925362.75 5192918 4090675.25 3852350.75 4204752 3322241.75 2634183 2582513.5 3731889.75 3175630.75 2640665.5 3210305.25 3571218.25 3221127.25 3485080.25 3695822.25 2921968.75 3216279 glycine 725397.81 650807.19 1150487.62 913332.44 1164441 1232706.88 459730.66 411688 575642.5 369854.09 599506.31 427803.34 953135.5 919385.69 1035704 1136806.75 699049.31 649842.19 470227.12 1063899.38 1079018.12 337367.62 397983.41 441665.84 411276.59 565629.94 501011.22 569111.19 543643.06 765002.31 1186055.88 509910.66 504894.28 415349.41 464445.88 505604.62 529000.5 396792.66 896684.5 445473.59 790358.94 784466.75 495463.28 444013 586333.25 408615.16 380823.91 571253.94 476151.25 769727 1103648 575108.94 469762.84 427470.12 316656.91 545115.25 575869.56 384099.75 417730.97 759761.69 858853 694111.31 902323.94 487964.16 892721.19 761634.25 500090 397911.59 535583.44 857770.06 710252.94 524474.94 531793.19 546128.69 506882.91 465223.5 539198.5 682353.81 672103.69 506752.84 568441.88 684858.81 1051327.88 950672 705018.81 529447.69 758038.56 703626 812330.06 893788.06 527099.19 340676.22 400391.41 1256593.62 1594877.62 616201 354851.97 583630.94 755524.31 587538.56 486098.75 529151.94 417950.66 428632.34 412576.38 442822.25 493673.22 443268.88 391657.75 855203.56 782199.31 histidine 1282426 1322244.12 1710785.38 1399534 1523375.38 1700125.38 1667287.12 1794381.88 1284101.88 1263318.38 1674177.88 1672944.5 1970674.62 1898615.38 1481106.62 1396453.88 2169692.75 1595796.38 1225692.5 1544964.5 1707813 1675367 1844472.5 1306137.88 1361360 1737266.62 1599093 1831858.38 1655875.62 1470923.62 1341923.62 1610703.5 1733231 1659993.5 1604941.12 1732947.62 1068151.12 1243155.88 1290403.38 1368185.88 1636688.38 1628219.62 1291790.88 1936672.62 1302063.62 1674825.88 1667787.12 1422760 1053690.5 1613494.12 1787786.38 2125390.25 1780092.62 1295391.62 1309771.5 2115037.75 1825750.12 1425878.12 1482802.62 2006258.38 1954427 1587994.38 1779844.38 1691246.38 2243009.75 2159411.75 2171467.25 1647439.5 2085729 2275143.25 1750341.62 1796657.88 1869273.62 1403909 1807156.62 1794805.5 1748339.5 1762490.88 2409678.25 1366547.25 1616095.12 1661504 1448807 2115810.75 1931054.62 1264151.62 1866782.62 4083862.75 4976318.5 1579748 1564142.88 1933055 1658082 1890114.62 1307611 2203516.25 1434711.12 1287353.88 1432607 1492051.5 1073014.62 1670906.62 1943249.62 928912.56 1695787.62 1768086.5 1805020.38 1943959.12 1765384.5 1722105.38 2133732 leucine/isoleucine 33344958 35246820 38246448 42409244 22582872 29820858 78621832 75019744 40775812 35788548 33300138 35965736 65972236 39397960 32200648 35505356 49085504 35289956 54764084 39168308 37107976 43614452 37865804 22520794 38091468 72657288 40083952 32326550 35142608 32553806 33991108 41301044 53018196 55849604 50371476 31527166 31290810 30236234 39104252 37954080 33837048 44686524 25312080 27170920 41526724 77702592 61243020 48446052 27642976 39869184 81234584 92142888 38979068 39537896 48681076 42773024 39894568 56311664 43699108 35148976 46910288 53074288 54894124 43203216 58166668 61628292 110503864 38894160 54208752 32321406 27373056 53322992 34674044 76237288 84536840 70441808 48307988 78342328 56495312 49606196 38367728 43553024 48133596 63995028 46707860 63053380 45651168 42145816 37926864 43625296 62151604 73115264 60278124 46922208 37708304 45400644 14411573 36709876 31837338 38574300 21892602 37367100 60600124 38101372 41755936 36670932 55590044 70135544 58453332 34232132 58368736 lysine 1917480.62 1823398.38 2803390.25 2707656.25 3295202.25 3802858.75 5326282 4212939.5 3131525.75 2450448.25 3027206.75 3054123.75 5600736.5 3959666.25 3420741.75 3217944.25 3913847.25 3020374.75 2558801.25 3483204 3068117 3471706.75 3218137.75 3030775 3453583.25 6240112.5 2647481.75 4190682.75 3699288.25 2631544.5 2828004 3010386 4754968.5 3981221.75 3540371.75 2582166.75 3086562 2288880.25 2648111.25 2232350.75 2796566.25 3980634.25 3251190 3362783.25 3338516.75 5366630.5 3795096 2377967.25 2846101.75 4611787.5 4231490.5 5829360.5 3458206 3320310 2999398 3190183.25 2784912.75 3196060.75 2520187.75 3311679.25 4273870.5 3144404 3551045.25 4318108.5 3603786.25 3828267.25 5389090 3312243 4221024.5 3924872 3138564 2906701.75 3540501.25 4397032 4907014.5 4173362.75 2619702.75 4888774.5 4251170 3319986.75 4089560 3123430 3200279.75 5538791.5 5296494.5 2965500 3208308.25 4831046.5 3745482.25 3138156.25 4063814.75 5080887.5 4503754.5 2677750.25 2197997 3615386 2259511 2739302.25 2960416.25 3739294.25 2301790.75 3388315.75 4611044 2296523.5 3106559.25 3803708.75 3325154 5148514.5 4885826.5 2798936 4235229.5 methionine 2588319.5 2857983.25 3288981 3038640.25 2655767.75 2938939.25 3154678.25 3899553.75 3068700.25 2753411.75 3191211.75 2856864 5297473.5 3267628 2758149.75 2875135.75 4671502.5 2944608 3085527.25 2756731 3182212 2996515.25 2430017.75 2763782.25 3333193.75 6259463.5 3520823.25 2667822.25 2686870.25 2588523.75 2607232 3311140 5652524 3717740.25 4690968.5 1789803.5 3263927.25 2309598.25 2603815.75 2432731.75 2457208 3830300.75 2577711.75 2510732.75 4256491.5 4201378 2742786.25 3829771 2459185.25 4450111.5 4775382 7354962.5 3481170.75 2730393.75 2671480.75 4031386 2958538.75 3184019 2389533 3056817.75 4276342.5 4314845 3869175.25 2731216.25 7326424.5 5833882.5 7009558 3331911.75 5112484.5 3963163 2817660.75 2990367.75 2552270.5 2968657 5499678.5 5784950.5 2565997.25 5385348.5 5230980 2510202.5 2525015 3405390.75 4176488 5139720.5 4502353.5 3919486.75 2601705 4168801.25 4012030.75 2090642.5 3226165.25 4375019.5 3857000.75 3954709 3461530.75 4712430.5 1700191 3657628.25 3986023.75 3352720.75 1571458.12 2724212 3924266 2527975.75 2683460.75 3004679 4154177.75 7256071.5 4643465.5 2361322.25 5055666.5 phenylalanine 13531843 12863332 14780261 15417800 13788853 14396697 17477434 16464883 16760608 12692629 16172672 14922248 15530819 20002024 11028685 13555083 18818222 10712813 7950106.5 14123760 14493843 12602489 14602352 11926611 17839272 19931690 16106563 13784917 16138029 15400707 16263771 14935936 20154950 14370431 16995638 12240620 16160783 12608435 12924761 10468155 14735789 13119797 9512364 11201808 13402551 19572338 18267690 18094868 12462535 29803250 29782414 24727258 13157429 12169960 11298817 17879410 14658333 19555770 20467158 17674822 20653250 11795792 13454593 12552565 18730826 19711830 23965104 14608341 16595905 13101084 11828731 15282372 16145348 16495904 17804846 18300230 15285781 24931206 22963438 14872509 13746281 11332837 20279248 17094598 14644267 17809266 11694184 16848704 11516699 15090567 14988325 19829180 16464799 19132930 14049328 18794652 16703789 10659831 10967659 10109343 6928194.5 12644920 17749206 13264539 15063671 15494904 14513656 23365650 17637908 10641005 18588994 proline 38956680 46809708 40817140 48422608 43686152 58715516 97480872 52735616 40231060 29612464 48692308 40054432 48215308 36973500 38472948 29733272 57209132 34439276 31924854 55370260 65315440 75805640 47793988 44519244 56431308 61820212 42077580 65649804 57901612 41479132 42374784 54300276 77785816 34823516 72916816 41739456 42520908 38047844 41390276 34338224 34355044 37351292 40340968 34260496 65174208 51494564 39494336 54183164 37819900 57770000 78938904 87916928 43110704 34898012 42627268 52681876 39724904 56173204 52678828 47755748 60514316 70809800 53276884 28893574 61954396 71726472 60616340 68377816 67196872 36311120 25392758 42383600 31181646 42265360 50437380 54436044 56002980 41475412 56035836 63498656 52932864 40305552 70231256 51277852 38282140 62625148 48990564 47098892 37547028 40803428 36939872 47253888 74855784 75296000 84368824 63332332 34631284 62911488 46177044 59044272 34549512 77402144 63516672 24726650 45811228 40080164 33278416 67563480 54042996 42768912 60965932 serine 374435.34 365262.62 399742.41 335405.72 281326.12 251532.05 246006.83 245582 261556.45 153756.28 312006.5 196971.05 480197.25 422193.09 360318.84 476363.78 228936.08 259307.5 233341.3 398580 441972.91 370416.62 318393.09 171747.45 223402.11 362273.28 240199.67 286700.25 272974.72 314036.66 458025.41 431224.75 294486.25 282647.03 342486.91 221327.45 346367.62 245033.19 319930.34 246086.42 308472.78 258244.95 216110.86 458010.34 323968.91 291604.81 152233.48 449754.34 172080.12 415683.25 345110.72 373378.47 287156.09 193397.55 153334.23 404052.41 327049.09 206783.55 212190.75 353840.91 308076.88 437310.34 462271.78 357402.88 489158.75 537082.25 541154.56 451859.5 427864.75 414424.53 296090.91 342214.78 316260.44 303794.47 265922.06 289175.91 341404.19 383206.72 309193.28 294364.38 281942.78 301574.62 306685.59 873554.44 416294.75 233713.92 252691.19 442822.72 306639.41 314918.12 355228.59 334260.91 319612.75 311199.59 372459.97 406543.53 155523.05 611103 402416.34 229705.06 160376.02 224207.48 269502 237846.48 174628.3 354808.84 234719.14 351331.12 257905.17 332200.12 385033.72 threonine 1213341.88 1623586.88 1422603 1313763.38 1381737.38 1405488.5 1611801.62 1501001.88 843280.25 934363.69 1498076 1317354.62 2629016.25 1188639.12 1426173.5 1655368.12 1520679.62 1129108.88 1206154.62 1523677.62 1971570.12 1192351.5 1154124.5 964899.25 1687040.62 1951319 1085433 1611861.12 1787966 1076105.25 1086658.12 1636953.12 1754854 1146780 1991637 1123104.75 1900409.88 1786380.5 1356323.12 783289.31 1254083.38 1479305.88 1919784.38 1898677.38 2228223.75 1513300.62 1117129.62 1640212.62 937644.31 1828028.12 1302715.5 2124491 1132701.75 1071826.5 1359747.5 1808693.62 1731911.88 1409967.38 1128413.38 1711632.62 1905754.5 1901566 2271819.75 1499061.88 2122704.25 2090824.12 1938899 1859738.38 1720446.38 2249928.75 1223523.12 1244905 1437015.88 1001718.25 1023050.56 2247825.25 1373782.25 1529877 1553265.12 1490182.62 1318145.12 1260855.5 1655601.88 2268135.25 1814447.62 809807 1167015.12 1336319.5 1322824.38 960149.31 1041725 1799612.5 1415340.62 1939715.88 2126869.25 1524394 1316287.12 1756237.88 1254517.38 1994518.88 767078.81 1391735.5 1479464.5 783207.44 1311423.38 1307649.62 1662714.12 1820912 1138657.75 1206688.38 2080370.5 tryptophan 41111376 58010964 77946272 80019992 57331092 75807368 111726280 66208172 68265952 89996064 80737280 59610316 128207832 83673744 88726944 91437624 100263784 77823320 51120388 69637616 58750100 71581888 99308904 67957272 63727244 130122120 78058040 76864520 74116632 101310720 67841952 86914720 111636184 102838616 105706432 96456928 64854868 60523648 85242640 57624656 66298288 62939484 60208660 79093864 90351208 83473976 87906504 83419840 43656052 76843448 80227360 130923040 91444672 51071276 52579904 67680544 45220480 68177288 75270360 71471512 81565088 51289204 56683852 56113744 127639384 176309216 175073056 65629924 68237016 96558080 64278700 70769912 72450240 61707564 114073824 85406592 54434796 131944152 90595016 63812032 86775960 64072780 70667704 79649176 90018400 82138208 73174456 98530008 71882080 89987488 59425472 78922176 79765552 88635896 70796376 71120648 45254928 72141768 51286324 64170860 49550496 45643308 74620720 56324112 71286104 71672280 78425248 88813008 68520472 52286016 85433824 tyrosine 7676642 10468537 15462039 16515519 11728675 12257045 14817961 16150803 14915399 14366753 8500231 7738435.5 12691253 12808781 8920553 10640511 15241441 5892204 5116672.5 9604028 12371045 9495246 13295039 9835136 12922893 18596754 13665559 15640201 15103252 10618856 12330848 15407961 26391960 13539565 18010560 8755213 11519731 13456941 12014984 9272592 9820365 9810163 9717872 12239460 10696497 13498049 14330987 11965071 10211176 10385067 13803667 21248478 14726043 7041985.5 8300952.5 10918134 8966545 13096760 16479897 8540650 11110477 7157588.5 12733617 7399178 15110384 14969291 14687907 14215199 15194443 9153491 8462484 8913915 8347489.5 11643261 16401087 16035733 14042963 14639407 15124312 9116908 10667912 6909953.5 13526716 9550853 13756117 12885703 9255020 10702585 10870393 10209104 10365593 14916939 12498555 10811087 9980412 10537209 5873640 8363393.5 7156070.5 7003730.5 4553040.5 11072739 13139532 6325158.5 11281207 10603017 11273768 19605534 16234625 7583308 13389048 valine 48204180 43810036 66863636 68863448 39864092 45898220 83213408 67152896 61829004 52574852 58160276 52466908 74919016 62455760 52211232 55104592 75088936 64892032 77160488 53220288 63462548 83696216 62439700 50280588 67335608 85148584 56385676 68766872 62287712 52208596 45566028 65390304 84220448 54269344 76853032 49936212 52245844 49200516 62206784 59218688 52154292 58462016 56249472 55846356 64262348 96425184 87579240 70534160 61803076 48080496 100856384 106206752 62449148 59813824 76853568 69493184 53936340 70561480 61573460 50967756 67933536 64495104 70178256 63963540 72568936 95374400 137381024 57318964 71361888 64843412 48470676 71292584 60094588 95813056 118303192 89898632 54158484 92880776 93251864 72273824 73368936 61317796 62012396 67432984 73684672 69076976 75396160 75569832 64479564 72821784 88861408 85927736 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IDP 103709.69 62399.29 130711.45 88524.34 107134.69 75818.9 145912.06 64927.06 160546.77 92512.6 70195.77 65791.69 63987.22 64843.64 56535.19 78048.47 115013.15 86812.2 12493.06 62183 55859.58 95137.27 147547.7 121212.77 117159.45 163460.14 149552.11 101808.65 126561.85 171251.45 104873.02 65827.6 81845.73 96969.46 77125.54 29560.99 71782.05 75826.12 168331.41 54475 117092.06 28750.02 31539.05 62813.09 133312.47 51113.74 20204.07 74841.18 172109.3 283691.97 71897.45 95051.66 84417.25 57171.55 38151.7 39926.45 40814.85 69682.98 100901.98 115119.93 123093.91 55550.81 131744.81 185798.3 80504.57 85118.98 163744.77 58772.38 38858.98 95634.57 102537.63 91435.51 96238.12 74789.15 86757.71 44338.46 112415.79 127662.79 74831.96 50275.14 53051.5 103145.32 93826.84 254050.25 94501.27 62272.56 209887.38 156565.83 47012.15 151601.33 111883.4 84340.65 90341.79 65318.39 40255.01 51509.29 6278.09 109525.06 26196.46 70432.81 82778.68 112700.4 194291.39 75577.73 58581.34 106066.46 61321.39 54279.11 33181.91 187993.27 82547.3 IMP 9180.74 19777.46 26402.13 27959.88 15934.86 9994.74 9436.27 18047.4 14135.95 9801.25 22910.62 16834.91 12102.12 7906.11 14439.93 18569.15 20207.33 12643.61 0 8652.56 12336.2 14591.86 17028.71 23069.45 10620.45 18480.16 21316.95 27289.8 18218.95 14014.2 11246.78 10262.55 10118.54 13749.91 23168.31 18482.11 18194.03 8498.15 26071.96 13783.53 24806.27 1207.81 17380.54 15695.82 20392.93 21962.19 13706.38 19900.92 25134.13 11425.38 17573.01 26521.8 9012.53 15284.94 10371.08 3353.67 10831.8 19645.29 18059.4 17895.54 16708.75 5116.15 16382.18 20168.36 22810.1 20947.76 17425.61 23555.06 16119.43 8984.26 18758.45 16272.12 21006.86 13950.45 18274.62 20080.4 26928.16 6923.42 18656.39 24035.41 23753.42 2379.5 3415.52 7221.15 27522.75 12765.77 14173.09 22981.15 16442.84 12858.32 3976.56 5109.88 12502.42 14043.1 34933.53 7622.74 2458.94 19804.24 8698.8 6275.67 19246.49 14536.28 14453.64 21952.58 18801.55 10515.19 19222.83 26586.81 20176.04 18300.51 21767.39 Xanthine 27190.53 24286.2 21778.17 30149.68 26311.82 51724.69 26457.11 27458.53 38337.81 47259.04 20218.01 32600.23 18325.86 32322.2 51930.43 65854.02 16260.11 34717.53 13567.18 37676.01 35480.14 18089.59 25881.36 100867.66 92372.13 108216.8 96394.34 92681 69532.78 66119.03 11459.5 83969.43 75975.28 63745.53 39925.88 11906.26 51328.88 19317.73 33939.52 27043.62 34267.82 17567.05 28126.88 16888.08 74501.43 31904.16 18889.97 21219.01 25037.92 18662.86 5859.55 31249.26 24926.3 34392 24101.27 23606.77 22252.8 36691.96 15638.42 18134.71 15636.47 4782.71 27639.53 86802.06 27615.1 35724.64 41529.22 29342.35 16121.24 34628.15 45895.19 31219.45 56683.16 53777.17 61023.81 22818.04 30219.69 34819.29 46618.67 37203.73 68142.3 22932.62 17575.82 49626.07 30332.99 33588.39 40105.93 71013.7 84949.59 32526.88 25210.74 18558.12 60362.34 40482.66 72320.29 21764.45 12530.02 23199.61 15183.53 15049.13 53606.57 60361.07 86832.51 42722.96 50432.72 33621.1 67031.05 21995.39 26975.68 6639.15 27393.85 Allantoate 267073.16 234715.19 478716.16 428058.62 245155.25 437728.12 521536.53 317254.84 254510.17 237416.3 277264.97 153416.8 346293.84 359169 508637.5 261892.42 501089.91 381997.38 283832.5 477428.78 254233.08 228814.94 254439.19 440652.97 344202.97 362790.41 363494.34 565054.44 608098 438487.75 264685.56 364118.09 698376.75 431979.41 579599.69 396759.41 277444.34 460700.03 227820.67 139487.39 449497.12 402241.41 357118.12 323267.56 350984.59 496942.91 307943.34 333476.53 282148.62 366675.91 422657.59 511741.28 337626.44 322319.66 266515.62 526718.81 401013.09 255066.19 235056.95 299341.66 341106.62 284501.19 371917.53 488685.41 555357.44 669615.38 523021.91 402668.72 234380.08 362134.53 202084.75 347552.66 462628.88 631937.5 660356.19 530998.94 532360.69 463267.09 381114.88 551759.31 461804.88 222130.05 435122.91 716541.19 368108.59 325426.62 287609.91 485149.28 396317.88 589441.31 294169.28 480969.16 551377.69 474847.22 340545.62 528806.06 207538.05 364080.59 759865.31 336573.16 324695.84 332984.75 503372.22 317027.22 414707.38 357994.09 405462 441504.16 328005.97 287511.34 352282.84 Pyridoxamine 5'-phosphate 346033.84 675545.06 630878.94 591668 589360.88 752057.31 868221.56 531697.56 571562.06 681702.25 725235.31 706983 825433.94 705495.81 131603.86 504665.34 1106693.5 669674.81 449533.28 601568.69 438989 508363.09 725214.31 630754.06 487331.5 1089402.88 611990.38 693190.38 640303.56 786231.56 612455.19 1157317.88 937740.19 794332.06 997415.5 662916.94 620157.81 402331.66 653000.31 524682.75 584764.44 501801.84 514367.38 697104.94 481879.5 693931.5 872567.19 665350.94 400826.25 607042.62 731682.06 959006.69 779261 379419.38 275844.62 671700.62 579112.69 631472.31 823378.5 628253.31 711934.56 414456 550664.69 403862.97 867176.06 1227778.25 1301085 634093.44 562669.06 691306.75 624858 907066 696743.06 426370.91 786635.44 1002406.19 538750.69 687070.25 865036.44 570324.62 744797 626538.06 828323.44 507666.41 928525 607516.56 507974.16 1093749.62 493448.78 666813.75 560194.62 693955.94 728230.31 717633.19 509643 683832.25 444642.22 443592.78 484832.16 380706.88 332725.47 378076.16 575537.06 491638.34 629747.06 584533.31 712184.69 897629.31 657523.31 475948.34 747955.25 Nicotinamide 22811.59 26002.97 23023.35 24259.23 28309.62 30908.18 25554.22 27906.08 41585.36 35531.21 81956.44 51927.73 216011.42 39990.38 52513.06 42180.93 31084.28 28305.88 24135.26 44322.14 16041.24 20748.01 31661.48 36904.05 50367.98 29479.08 69110.26 52791.36 27025.45 35770.51 29518.97 34087.48 27230.45 33633.9 19575.04 23455.19 36224.31 30382.44 41619.59 28854.36 43508.22 21861.96 25310.54 5146.4 37406.61 24311.9 18201.56 21264.11 36342.12 36290.07 19111.76 32264.31 25607.5 34632.53 30195.39 25203.99 18077.68 32618.17 55518.37 17685.94 28643.38 18769.48 34356.76 38518.93 33218 35434.25 22768.84 19248.02 22000.1 31605.12 33778.39 19467.88 48685.53 30439.43 34303.44 39414.3 14808.95 26716.47 25684.41 22781.72 23601.05 21739.76 18416.46 21151.87 34663.15 32408.23 22670.22 33196.57 61088.66 28573.47 37144.25 32432.14 31343.01 30745.68 26804.39 26521.16 23515.62 17637.39 23237.21 25578.09 26304.54 12312 41734.21 22559.74 39145.65 27352.54 38464.73 24167.19 26772.32 13897.98 38472.78 2-Oxoglutarate 228250.58 165172.02 208034 181399.25 207509.58 165423.73 198395.33 167200.3 271658.47 173531.36 156476.98 146788.98 143769.94 148261.08 187591.44 165075.38 173731.27 154814.86 62551.03 150799.33 161425.62 221032.11 241953.25 273610.06 193071.58 422538.12 298291.09 281244.91 196741.89 207145.7 187035.3 147551.61 146621.95 195380.77 146755.12 78240.62 147582.14 120275.81 328734.22 131188.22 202983.8 47661.12 148263.23 88706.12 140208.58 126525.25 43472.14 172092.23 270647.97 469678.41 173441.8 165373.25 170104.67 151120.52 108822.23 104917.91 95237.3 184916.3 168283.39 242817.3 190014.92 123844.74 252151.95 260119.94 156187.86 128604.66 188657.52 173584.64 96718.4 199588.17 233755.11 195108.8 186618.89 190252.3 180734.88 148367.77 219682.08 225842.88 213374 139636.12 141845.56 195600.2 179799.67 271407.28 179976.83 177391.58 311214.06 274252.22 137530.41 228167.83 215830.02 132775.62 168061.14 111872.91 159408.25 120254.5 42856.12 163092.7 51863.55 143267.48 203585.19 301515.16 298444.38 138425.67 134510.19 150579.12 155419.98 89480.87 109831.34 351404.38 154607.12 gamma-Glutamyl-Se-methylselenocysteine 155328.19 116618.25 248691.62 293234.16 157799.92 254599.2 308765.41 185344.61 149532.44 161937.83 138791.36 130869.82 247840.08 236149.8 249877.52 182079.73 274285.41 174861.08 204431.08 301258.09 176009.5 172017.61 177961.23 208632.73 204740.8 282226.25 220595.75 367391.5 334892.72 240546.5 145956.98 275677.75 387749.41 210298.06 311939.94 286777.28 221953.95 261003.5 145464.95 130260.88 215493.94 183860.23 212871.62 144855.73 296538 339067.16 168137.3 173209.14 184962.2 201495.45 207178.39 432174.5 189373.56 255300.77 202983.2 290746.97 230428.92 148293.83 133405.55 177040.23 261547.44 204883.98 266006.59 306357.44 328935.72 394416.78 285632.84 248426.3 144610.95 216590.8 102935.96 242079.62 246327.92 454228.16 409321.28 315672.97 287462.19 281699.22 229986.39 325096.28 273647.66 139505.42 285381.72 397438.09 193524.05 243033.38 156828.39 295646.91 224775.98 347467.16 206328.88 216182.08 295582.28 258505.77 213637.12 291495.34 145845.11 259483.55 485128.91 212886.8 194099.86 190156.45 251411.48 166828.89 187385.05 258299.12 206374.33 321507.34 275301.78 155220.73 193863.05 L-Homocysteine 119929.02 79539.62 236986.3 478787.47 80787.67 127160.34 305231.5 275889.06 26253.33 61249.41 259207.38 272299.62 508413.62 271240.59 93998.88 579763.69 388790.59 432014.66 311613.41 414536.41 133347.7 311706.84 656477.56 231229 383560.5 301386.09 570672.38 36641.04 113417.52 229238.55 385850.16 234300.44 234694.98 167269.62 132041.88 122083.1 552183.69 226142.5 259746.2 125729.53 232649.55 181354.58 240671.67 169277.95 574746.44 140669.83 86149.58 376706 209960.56 539928.19 481962.75 152264.23 180430.92 147466 201600.88 163978.23 197967.17 196607.08 129782.56 170069.73 125051.21 234282.88 123087.25 94549.34 531019.31 291880.31 339004.66 73138.4 160464.27 362691.75 129882.62 315934.22 297351.88 273699.97 187013.89 157449.42 118965.74 277440.16 353997.84 119296.63 102543.71 167213.17 155685.19 1870323.62 249140.64 388020.66 354313.72 275316.31 207076.3 171138.02 276319.78 171056.92 96543.25 171646.17 211525.81 534687.38 665850.56 335228.16 892962 275582.56 245952.95 99911.2 151197.45 937203.31 111915.6 275138 39506.3 248350.2 360612.47 684281.19 443424.78 Dimethylglycine 4471836 3332641 2622336.25 3487845.75 2051804.38 1786233.12 2790349.25 2621104.25 3626325.25 2875619.25 2469066.75 2251525.25 3883778 3541508.25 2928276.75 2493632.75 1963403.62 4851013.5 4363723 3382131.75 2795688 3273347.25 2294938.75 2059518.38 2913388.25 3639489 2737547.75 2558076.75 2183033.25 3487785.25 4356470.5 2341292.5 2426626.5 2751206.75 2388446 1371968.62 2651279 1962577.62 3137398.25 1500151.62 1700049.5 1960872 2135745 1843659 2124299.75 2479895.5 1881628.5 3688122.75 1680859 2600817.25 2314837.75 2448562.75 2358676.5 2410271 3720454.75 4263334.5 3561766.75 2548797.25 1806989.62 2128739.25 1894149.88 4787532 5354992.5 2865582.25 3287575.75 3715040.75 4286442.5 2146418 2490255.25 1389837.88 2692115.25 1883265 2753166.75 4284156.5 5448803.5 3282463.25 2619962.5 3720127.75 3773394 2263554.25 2498286 2766828.25 2246239.75 3875613 3690646 1877769.12 4968492.5 2507540.75 1875862.5 3495374.75 4423138.5 4300830.5 2873299.25 1324200.12 1199567.88 1576257.5 1161663.38 3306062.75 3063488.25 1761230.88 1302584.25 2107368.75 3415506.75 2172530.75 2131601.75 2778810.75 2253325.25 2469722.75 2888952.25 3074450.25 4275983.5 Ornithine 1041600.25 911014.69 1741842.12 1831875 1286874.62 1653024.62 2444624 1563774 1065195.38 763488.19 964431.5 755611.25 1584253.62 1524587.5 1718034.62 1302396.88 1645774.62 1687272 1543665 1888789.5 1093209.62 1364351.38 1251247.38 1584639.12 1564489.12 2321238.75 1367554 2366225.5 2261623.25 1382610.62 1132956.38 1392107.12 2547041.75 1541886.12 2265683.25 1735770.62 1343056.62 1678779.62 1135248.12 789468.69 1876199.62 1855201 1617092 1368782.12 1740522.88 2421864.5 1522757.88 1128414 1409539.5 1510623.5 1605847.12 2436812.25 1168254.75 1362581.75 1291890.38 1869932.38 1656781.62 1066052.62 828711.75 1371092.38 1393313.12 1319419.5 1776969.62 2284367.25 2120005.75 2260777.5 1961589.62 1707840.88 1331753.62 1815661.38 1073162.12 1454949.62 1780831.38 3204794.75 2531871 1807859.62 1641969.62 2181623.25 1512163.62 2195298.25 1822982 966400.56 1599849.5 2873490 1867873.38 1749170.62 1285675.25 1976220.62 1980740.38 2237312.5 1386991.62 1359907.12 2280117.25 1964562.38 1416127.88 1737097.62 938971.56 1441937.88 2773055.5 1459006.38 1241721 1112570.62 1882206.62 1067804.62 1858944.12 1759238.88 1581600.12 2322757.25 1759753 1250195.62 1284265 L-Citrulline 602107.69 405241.88 802025.56 879634 622759.06 633386.44 626811.06 781134.81 723508.81 510484.84 556113.62 491920.59 755556.81 920646.69 444735.16 398972.62 665693.56 802533.69 818826.75 971274.81 774042.31 208637.11 144740.23 366102.41 591311.44 767102.56 510578.59 970886.5 822529.81 649845.19 608132.75 363459.12 1134273.62 572783.44 841463.94 544853.56 826510.75 631489.31 586032.56 356971.59 824240.44 766933.81 662839.31 504275.12 607528.06 692064.69 652548.81 550291.12 784873 565694.5 784154.69 540173.19 529414.56 1227461.12 863377.5 997828 934036.56 774657.31 596389.75 695321.81 853798.75 1292001.75 1085329.12 608908.81 712040.31 942005.25 551925.94 1100937.25 810276.25 988316.19 642047.81 638930.19 739060.31 494911.5 590559.56 1435932.5 1117767.5 768264.25 775192.31 802415 686369.81 712727.06 838762.81 469432.88 624663.81 657297.5 678739.19 479698.53 594863.44 766969.56 768295.75 631890.06 737024.19 487858.84 688249.56 586943.19 272824.25 1066509.88 956071.5 1119394.88 730709.25 114069.35 176560.25 600795.5 739175.06 770049.5 546727.44 713861 443936.22 474735 663784.75 Creatine 12343365 12058523 3641072.25 4357399 13702809 11205657 23846710 22716754 6486124 8273610.5 5328801 6837197.5 27695078 28173178 6581843.5 7321220.5 3595701.75 13261119 11716492 15598941 13715275 11662220 8697814 9401863 14941248 7775796 11203797 10576027 13049651 11242547 9034415 4047509 5828105.5 6006466.5 12966781 10777453 5979903.5 6242044 16406416 8416897 6229638.5 6874840.5 12073157 16162617 13152923 18761238 13040236 14018837 2681237.75 16389768 16773592 17080704 6658992 5347203.5 6526266 23058352 12930063 14027465 8623639 20465550 22482040 17131308 21284346 17386322 11806319 20238050 19240648 13552895 19574954 13214111 13052225 14533944 16089168 9421555 36597020 5887522.5 9656405 6306718.5 9683401 6865907.5 10197689 13635835 12546064 8174472.5 11690119 9484390 11649875 22186840 19796512 16176504 16070379 10030039 9791408 16366027 10178993 4838231.5 3452715 7586134.5 7936940.5 5455743.5 3627243.75 10442975 14906339 3576487.75 11185505 5565211.5 5810880.5 11151543 23854600 6280202.5 17589302 Creatinine 13398360 13155837 15199411 17433146 17717314 17726164 29645448 29849466 21865800 20108150 19505906 18546352 22075506 21301238 15992251 18456270 20757712 17211754 14289420 19815840 19114610 18242062 17414458 16923998 18039074 17860802 21468596 15445587 13775349 20388274 16359009 11870231 20304198 14942965 19827414 16334328 23733766 18364386 24442400 16902438 21385166 18127984 15326171 18070470 17391842 13834032 14913957 21989546 21874272 36050688 17827448 16595517 14665611 19526216 21814128 16024363 13020184 19481074 22035518 16864548 14717752 32468142 36644012 16193688 15660407 20555050 16674513 13440000 11284556 13593637 12780463 17258862 18625780 14000804 21513554 24760042 24455046 23096042 22701158 17734986 27985090 20080682 17336150 17058786 14699469 18952248 24331984 12853731 13797328 13576456 16589201 18224206 18294790 22230170 20726866 14513857 9729265 20557190 17794070 38639140 31237136 12121912 15571569 21625170 18602274 25783242 21095272 22928206 11993320 17104224 15974705 4-Acetamidobutanoate 37362.83 218610.58 755871.81 835881 20215.69 56553.14 328950.09 65986.63 115318.29 126206.5 29890.4 53412.64 36491.5 28452.6 34936.84 48768.13 41253.07 122047.66 24880.02 222466.48 94216.72 51818.04 64620.08 348299.78 103414.32 35158.7 71492.43 167856.91 274543.28 577033.81 74589.43 90375.52 164307.03 56144.24 56126.41 55945.71 97689.47 66852.59 79492.65 12288.25 86681.59 52359.36 29021.79 35253.46 66338.62 319414.22 177111.88 294875.97 215969.86 51081.27 46099.46 74071.38 148358.73 575481.19 17011.57 17476.49 96666.2 50330.04 21849.89 32020.3 63051.36 138802.86 16301.1 50410.5 178933.42 596198.56 95909.46 37526.6 5564.11 20259 201718.86 87859.19 58221.64 11437.94 101706.29 64873.33 144355.36 813078.31 210037.38 23027.11 37585.54 55981.86 489335.75 45293.22 9336.45 554360.94 108941.59 355288.5 177810.17 59859.1 157442.25 29904.6 2491925 34191.34 30466.94 142346.58 90761.47 33572.8 58008.37 108981.23 53043.04 40035.55 30606 405430.41 1029093.19 59670.61 78871.69 34337.08 66405.19 87557.71 27328.94 Guanidinoacetate 162953.92 138636.42 335529.66 235540.77 188588.17 226839.83 147483.77 125702.88 176258.36 171034.61 148411.86 181306.95 173192.84 190813.2 222850.83 312318.69 327318.75 154962.12 85684.31 229546.12 178904.31 176550.83 68591.2 204474.38 229416.77 176984.98 205400.42 205583.55 289178.25 268507.88 208260.86 106976.37 220404.08 153726.16 205203.94 269203.09 204797.12 188000.27 150493.31 153056.92 260976.58 301476.5 154819.48 156637.81 228556.45 270325.91 184419.23 143313.95 126761.49 154013.39 204965.31 140485.61 192044.89 228645 153810.98 137969.45 172732.38 174179.23 198650.44 176292.19 258351.39 321225.28 366544.47 397366.25 275936.16 288541.81 197860.81 171060.23 118147.32 294333.16 202378.62 115494.85 208839.95 229504.3 209642.14 186407.92 281031.47 221416.55 273230.34 245782.06 178954.61 185123.12 268025.75 315554.5 263103.84 138662.03 98757.3 197316.69 182556.64 114887.91 134664.67 143640.52 121178.31 231090.2 241059.36 149923.11 181671.2 264249.41 357924.25 209575.17 175039.75 70488.45 73706.3 143691.97 253900.77 260118.58 136780.33 217230.77 104071.82 84024.7 98430.46 trans-4-Hydroxy-L-proline 181142.33 161857.3 298569.66 290857.97 242830.2 210137.02 326323.59 321550.09 316913.78 402099.16 298200.41 340569.94 338050.16 232628.27 198660.77 221264.08 273875.84 234351.12 461627.59 328098.53 392656.12 139871.17 179022.52 226844.05 300299.28 231817.12 303792.34 196122.12 395873.16 216408.88 199290.64 144404.77 156700.09 279384.91 171016.44 224543.19 392099.28 345153.59 299820.34 212199.83 259272.81 130767.28 260763.61 237996.73 172309.38 191508.56 178247.7 207625.02 237688.48 396016.59 490726.5 240856.7 300161.34 287009.84 229104.39 333590.34 189256.95 206473.62 261839.06 299177.09 286444.5 386118.75 749995.06 238130.88 292913.47 410188.34 274558.72 254676.55 205808.75 114621.35 292750.78 252981.19 295807.66 159684.73 465767.34 132701.06 339415.78 192825.45 441952.53 237450.17 234181.27 218730.8 246996.86 299701.47 158796.95 165862.17 213044.64 316158.5 310686.09 223691.38 311742.09 125777.77 211155.25 317778.34 447151.97 223877.12 151149.98 339237.38 228159.25 509105.5 205813.83 213787.55 238265.83 267500.16 322128.88 176255 195208.88 319101.09 280373.84 616575.19 706768.94 Taurine 38091.79 31098.87 104787.9 27993.45 58280.71 60117.08 42348.29 58624.35 70953.27 75430.49 90625.28 40762.68 50951.61 54316 75715.77 175779.02 39330.61 202917.89 86238.47 74353.01 78039.55 23725.48 71784.01 83426.05 112172.63 83572.88 110348.79 96716.29 132429.52 61062.95 89594.84 106061.5 108915.91 48267.73 89392.65 106466 87772.47 34053.02 116129.74 31654.89 71995.01 27448.99 41992.6 37506.88 112157.59 80730.16 12147.46 59994.82 14887.42 64834.21 79881.59 69268.9 55404.22 57382.44 31860.59 80237.43 55049.55 25785.42 10028.06 21918.16 45640.14 11555.62 54715.73 141471.67 92549.12 105150.75 34729.79 46545.84 31768.83 68161.04 80106.06 65000.52 78265.91 70130.57 91136.8 37282.81 42812.41 35637.35 72898.99 49606.29 59681.08 27814.03 55009.73 60308.5 41051.78 32786.65 81390.02 66270.91 69665.18 67695.47 59897.72 19047.52 40861.97 42661.32 56730.44 56617.84 14502.12 61912.19 41475.24 24360.75 46892.55 28824.04 70307.84 63911.87 38267.21 72395.72 69416.09 48500.25 71814.84 32025.16 72409.84 L-Cysteate 107380.07 83111.48 105878.16 93705.91 89394.03 84946.04 100229.41 100366.4 100116 75652.38 92307.69 74970.63 113532.85 115349.19 100790.27 107642.09 96797.75 101620.9 63500.67 78651.71 93349.56 179480.12 155523.03 119376.1 119291.16 177648.05 157437.02 135732.52 160102.56 125311.9 83155.26 94399.45 85369.25 85695.88 119783.34 97060.93 116066.52 84959.39 134583.02 97242.94 99688.46 69387.26 90095.69 73825.64 95258.54 106868.12 94050.54 75422.3 126105.79 159648.48 103256.4 99484.69 84920.76 78738.27 70727.95 66401.57 57363.05 115095.81 124362.94 94176.2 89675.94 67804.84 93626.66 135808.66 96847.93 96891.4 134269.86 118796.99 73245.83 126730.16 107909.84 100195.8 88426.21 147923.69 117511.46 76248.7 109369.88 114853.98 107321.38 90923.03 134539.69 78698.57 96310.91 130298.48 98208.16 72920.51 174374.89 156784.45 106456.27 108854.62 104250.07 44186.82 129958.34 115928.91 95883.06 96713.7 87203.62 98147.96 71087.84 90733.34 113243.97 119835.29 146518.77 99716.96 90377.49 80050.88 84665.84 58360.75 78565.06 131608.64 108140.38 L-Methionine S-oxide 36693.29 57868.01 49497.83 40225.54 22288.72 67374.62 74327.2 67806.7 49658.87 63890.02 57258.76 21185.27 79132.87 29619.16 27482.22 50288.59 77063.54 33547.31 35164.46 22352.06 61778.36 47914.84 51869.44 44467.05 66627.39 85269.35 65917.74 54136.92 32440.25 56268.59 62394.72 67667.44 45071.38 30560.35 67514.59 38729.91 53948.33 43890.81 31726.56 33886.11 27013.86 18704.23 45515.93 33294.11 61299.23 38506.82 23342.45 46888.39 35137.27 65581.74 63225.74 76504.44 58530.14 49696.45 37868.2 63704.48 44766.8 58736.92 45185.56 36854.34 75524.93 24993.9 56186.39 43111.54 72409.12 100764.38 101856.19 47781.19 72997.5 53353.54 29904.22 22547.62 39827.17 34119.09 81991.07 99917 60001.88 80132.19 38305.02 53649.84 43525.91 55792.3 28867.89 58833.03 74214.02 66480.3 43579.48 34521.45 58847.26 14256.95 20557.3 72414.34 64351.32 54355.12 54400.48 53332 22757.23 63443.53 55604 73250.53 34942.35 54458.09 68989 50717.48 58510.59 24280.47 61738.91 97574.43 85164.41 19311.08 84039.98 3-Methyleneoxindole 33617.22 71272.4 72305.74 96933.96 40005.05 139085.2 122604.96 99727.76 161958.86 64784.97 69239.91 103357.2 125454.94 109561.51 90635.37 110998.52 100553.44 63270.22 45938.32 88007.62 65511.49 73987.24 132575.39 36791.75 66590.7 252268.62 27928.72 115684.21 57767.89 138907.75 114415.4 116456.15 162279.55 96757.35 133101.23 129279.03 44526.59 12347.58 98810.94 40211.61 51204.3 29295.76 74883.77 112463 105216.23 105040.16 43124.13 61904.75 55098.72 96948.12 79439.49 176378.58 135273.27 55922.69 44473.39 56961.44 106524.06 57449.03 82732.32 54800.69 112739.63 35501.03 72872.34 58479.06 144568.2 283326.91 304634.22 72458.31 78390.78 108691.44 70250.58 66109.45 121563 51116.88 156693.08 114247.23 61505.44 209285.17 122854.49 127931.13 105463.4 61372.46 102259.02 132303.44 119415.03 79912.88 108560.87 105008.18 109191.2 91355.98 91992.63 90837 112608.71 117966.69 87624.75 91689.47 33953.84 60165.31 32804.12 94735.49 29060.09 38034.59 65254.14 69740.41 74287.49 88954.57 114912.35 37900.15 85622.8 67154.09 122321.74 Indole-3-acetate 188002.88 340166.34 303566.97 308117.84 587376.06 575842 464121.5 291853.03 1111472.62 729573.94 347084.09 275835.09 358148.28 501884.28 331846.75 276718.16 195508.5 178756.27 136762.89 573960.69 375962.66 236534.36 267206.47 726210.5 527889.75 449166 1670859.12 371086.03 409530.78 564831.94 261550.17 730526.69 554347.31 257234.88 580814.69 611152.81 464578.28 220367.55 544737.69 508280.53 240410.02 155876.44 275158.41 294882.81 137301.39 237344.31 221422.75 237555.08 316716.59 2722595.75 571756.69 241572.73 241705.17 435685.25 281162.88 497953.34 291398.34 252294.61 208742.83 228968.77 325326.16 1066029.38 3655456 316889.62 380762.41 748122.69 681783.25 411589.16 281900.91 323564.12 236976.3 235236.06 285628.59 402791.53 584798.69 330632.12 306644.38 356382.91 558232.06 167245.86 405808.38 494091.62 288890.31 248204.52 296962.78 262521.28 507191.25 491862.47 142507.55 308245.75 303989.44 616722.19 455103.25 218357.77 258378.27 142926.92 110150.9 363145.75 332323.16 330666.09 166244.36 76233.47 122775.99 252131.08 628652.94 214934.89 204463.33 291669.47 339369.72 215412.86 153667.94 Indolepyruvate 178132.38 413522.78 469936.62 535785.19 411576.91 317150.84 450419.97 580258.31 574241.69 593467 279504.28 280409.19 475641.66 546973.31 53697.39 320900.47 468143.5 134972.14 214938.62 305564.91 279765.16 358717.25 453507.66 442804.59 529695.19 701010.19 478235.03 398840.84 340478.78 323167.28 256433.88 443857.88 876123.5 416216.88 566418.56 217421.62 499106.41 511857 381987.28 368295.84 362700.34 220531.5 349269.25 443077.5 272364.28 467964.34 505783.84 420041.22 342862.97 455384.25 467552.47 849136.25 556450.19 237535.05 373599.47 339309.91 295236.34 325689.53 532593.69 163883.25 334904.25 224617.7 479370.75 220980.05 331576.09 528430.25 616670.62 506132.34 509353.41 312635.53 297534.16 301307.22 375272.88 429400.41 436499.66 533535.25 445947.12 447618.5 480528.97 335218.62 404593.25 128455.41 435845.09 315880.41 412882.78 465405.84 331002.53 416784 363868.53 411706.34 261503.33 544893 372672.84 308808.84 255024.19 314078.66 135940.92 313314.53 288518.22 258406.38 185117.06 357155.16 413042.53 240074.8 268461.12 343378.66 396499.91 638905.12 603202.31 209087.08 412307.53 kynurenine 67170.65 91199.78 103272.04 103544.37 130975.03 133099 182281.92 153155.58 177169.45 196276.33 117652.04 91520.06 166833.95 188286.42 129233.34 107340.12 118719.16 90995.15 70037.37 150502.34 123162.66 138154.67 135436.73 183905.31 179888.64 167080.34 121715.84 171264.64 145374.69 125292.48 87256.49 120850.96 196756.38 178822.11 116897.54 116162.77 157973.5 148810.03 109257.66 99416.74 180034 136052.14 83602.95 72601.43 91838.07 62966.24 75296 109408.46 158890.11 150314.77 145949.33 102189.41 101819.23 106448.74 96789.88 106854.77 66706.91 182818.31 224356.02 147326.45 159630.61 75215.3 74664.9 79479.37 131199.55 201254.7 129260.78 141940.69 82201.76 142992.97 105453.03 109126.81 159746.77 69789.19 136521.5 93703.77 79968.12 163804.58 220976.62 101676.46 176003.8 101412.27 127165.84 79116.84 104725.09 148194.67 208317.94 140132.31 142236.55 136351.14 115700.02 103230.12 118952.57 137698.59 165665.08 91910.73 58622.66 122940.8 78331.26 126798.34 81273.27 129807.29 147728.56 119697.96 203223.33 124989.4 167547.56 191218.56 79189.3 111824.15 110250.84 Anthranilate 36792.16 24423.97 1578275.5 1994364 1091600 1362368.5 221851.69 131934.48 486999.97 480628.34 404987.41 590724.62 665261.31 1312737.12 501350.34 1820927.5 1444198 528302.94 106908.79 228130.7 500901 250226.45 137109.77 180563.38 201723.56 68674.24 378018.22 1405622.38 995995.56 165306.38 348138.78 167043.02 1527141.62 2125941.75 533530.88 456500.53 385893.78 781850.5 14293.93 65378.83 1302575 637839.62 64383.26 33765.99 1001606.19 315459.25 583659.81 327856.59 172225.61 375527.5 151814.12 1483247.12 1011996 145241.19 132032.45 247937.38 185848.12 742755.81 567895.56 258138.75 262077.95 2223.21 3073.2 597291.56 446665.66 905017.75 142044.27 315476.72 871950.5 169001.31 338736.59 310503.22 178107.2 5445.94 466942.12 207697.55 207299.83 282760.09 250193.12 66696.48 5130.87 837635.75 3037972.25 445546.78 327683.75 3536.52 111747.94 26966.71 102401.49 109377.54 33021.66 12297.18 754832.06 34498.53 40796.88 434020.88 30817.38 735570.69 1560409 273274.12 37991.02 330347.16 339342.75 1003664 116568.09 191687.75 252262.8 340430 765759.31 190992.36 64095.98 Picolinic acid 42788.36 36629.05 50700.71 35494.7 35238.45 14744.45 43822.61 36282.93 70147.29 50110.89 38833.2 29161.13 39072.92 23084.92 24983.07 41117.14 39055.37 14779.98 31953.97 23317.69 29517.2 62525.14 42100.42 36681.79 47104.43 84562.38 59413.54 38852.57 51154.78 45797.5 56894.57 38021.55 19980.8 40976.72 34010.11 21833.65 28964.37 34009.63 63908.16 48810.62 48094.88 30220.74 20129.71 22753.16 29169.13 26267.78 21357.23 32877.29 62547.89 72515.31 39501.44 33060.64 39310.8 33943.15 54754.98 25490.79 30357.91 27833.8 40021.02 48785.18 34368.36 41251.43 50607.42 49268.66 29201.83 43986.31 45287.54 32335.21 13508.52 36215.93 42934.48 28572.58 40309.32 48817.46 37929.75 26317.6 49342.81 53722.16 22605.33 30001.95 35201.01 56752.34 32013.55 56178.31 40763.04 56702.14 66485.66 54498.59 35324.67 41995.18 42681.82 33727.64 35187.74 36114.64 7490.72 31716 26269.02 41148.74 50984.42 24920.34 37653.73 56593.52 65665.3 19888.59 28361.97 26801.88 34567.44 25006.72 26332.29 64174.45 35520.29 g-Oxalo-crotonate 492320.84 253232.58 231161.58 241838.08 227198.3 4074028.25 468882.22 267764.62 189691.55 421663.84 254215.5 113629.73 1436857.38 3129398 477442.34 3059207.75 290490.84 194055.25 246943.2 1277478.38 1105069.38 143226.36 217588.17 1912528.62 2781035.75 2583695.75 3835729.75 1378366.5 1441242.38 4755752.5 1946791.62 3766897.75 985475.31 720501.31 870012.06 284915.22 398308.22 362811.09 442761 301662.62 697483.81 504801.91 256020.31 172795.19 335490.62 671723.81 279918.81 269721.53 150988.95 47859.79 77819.63 338030.78 218805.3 77097.54 174899.86 209032.75 208419.86 233259 131860.77 38336.29 64190.23 42716.55 395341.12 825602.5 504315.5 597687.44 249357.62 337449.91 56277.47 626422 298550.97 479860.47 594124.19 716660.44 481615.66 268199.12 385267.25 119936.6 547374.5 389928.25 660547.06 134246.97 299093.09 837449.19 185767.2 306770.53 223568.19 492908.78 1037953.19 311506.78 189455.89 233506.7 681102.81 617010.56 100379.47 587670.75 499249.38 175064.33 375038.22 183595.8 552514 180805.83 334788.03 289302.88 462485.25 199563.2 999402.81 125645.9 425336.5 279281.53 290705.16 L-Adrenaline 4088138.75 3303022.75 6113640 5528704 3901007.75 3378029 5535390.5 5133245.5 5476958 4684776.5 5871788 5319705.5 4626669.5 4458013.5 4672932.5 3862353.75 4959625.5 5323219.5 2337400.5 6488090.5 4409336.5 4389207.5 4433820 5889256 6277262.5 4630820.5 2661195.25 3946706.75 5505437.5 5144891.5 5129048.5 3589744.75 5713537.5 5271398 5308908 5314952.5 4459559.5 3903039.75 4905836.5 3996245.25 5941184.5 7161930 5768337.5 7128082.5 5690476.5 3835174 6941254 6484912 3189015.75 3478735 6751844 3248601.25 4132074 4094218.75 4873570.5 6336525.5 4234862.5 5537913.5 4074395 5401006.5 6303452.5 4854771.5 3924056.75 7329545.5 4371543.5 5279090.5 6078926 4721753 5147474 3984581.25 1245046 5980628 5569892.5 2839143.75 2797519.75 3072373.25 3753804.25 4817830.5 3776985 4432656 5433106.5 7549730 4360670.5 3662537 3606708 4645226 3524253.25 5489484.5 5090881.5 1495461.38 4595164 2971622.75 3915003 6281458.5 5027923.5 2813541 3855270 4599442 5362494.5 4588156.5 3020617.25 5584852 4558781 3172173.25 4572613 6385466 4872211.5 6836933.5 4919257.5 7000386.5 5210454 Serotonin 41652.87 17820.85 77572.62 59980.75 10245.37 18664.47 23318.96 16297.32 32194.46 27263.33 17540.28 11416.77 21050.25 35961.98 32823.68 16477.54 29060.44 3279.24 50477.97 1553115.38 468050.03 0 3590.8 23100.98 4193.98 84788.6 20844.06 54227.83 32128.37 21303.75 2463.94 1625480 4771.15 22215.02 33826.74 3408.26 29343.14 30919.57 2177252.25 230703.05 3083919.75 8314902.5 31003.74 34442.64 14627.35 23517.71 23337.48 11964.22 26115.33 1634268.5 10728.22 12991.93 4499.56 29608.43 45452.97 21426.78 43326.49 58749.34 20139.12 14343.09 73946.7 79669.66 48034.61 3135748 37626.11 18828.35 5073.31 43005.19 45944.62 24585.11 32358.8 20772.65 61049.09 14775.85 31890.88 54571.74 62882.39 55676.68 48917.14 38008.57 11879.93 37687.36 0 9915.94 39445.89 18957.45 4104.26 26389.72 23099.13 40075.92 41491.99 20089.74 22190.38 1428616.38 1199879.5 0 4124.98 1329030.5 2646814.75 31164.53 33575.51 0 4836.9 13596.74 54272.11 23519.7 19876.45 43699.69 8497.27 42111.67 49986.98 N-Methylethanolamine phosphate 630105.06 284082.38 937797.94 783936.56 362384.12 677621 398013.41 260587.02 413995.88 591397.62 454906.25 425592.5 616967.56 429801.28 437688.28 446237.91 535651.88 663824.19 1050335.88 600058.38 482575.59 1064958.5 650186.81 478498.38 687592.31 728800.5 728317.06 966204.69 1104954.62 932064.69 512035.5 505483.25 441763.59 438383.16 404156.34 444202.75 403298.41 276503.09 323194.59 472124.84 593150.69 696726.94 378708.91 578888.94 727918.31 718009.56 670957.75 421197.78 918248.31 379218.53 775289.94 649337.69 636116.19 695794.56 734256.19 743437.81 478407.25 357556.22 306773.06 559812.75 758996.75 521292.78 395168.75 595505.62 636110 566594.81 1055164.5 281353.91 384257.66 494775.66 129727.71 625961.5 525421.44 1597488.88 779474.31 775811.25 532643.94 920578.06 529124.06 517908.91 311560.22 547379.19 475814.34 853941.5 881313.5 469618.28 411928.09 720829.31 515919.91 333476.31 1087734.88 350916 344226.59 493722.16 402486.72 902978 570284.94 664991.25 631180.62 516017.53 467067.59 351135.16 355864.22 711990.69 385351.88 590300.81 427232.66 590842.25 506691.78 455575.38 191782.62 Sphingosine 28772.27 22283.72 28728.05 33007.18 18731.73 33448.68 36920.28 27116.27 39879.76 34716.13 29725.56 39867.69 31409.15 26011.87 30619.68 39187.57 22811.62 19478.09 20691.28 33472.39 23503.08 21295.71 14440.48 41923.73 50209.03 28838.21 32451.69 26955.02 27460.7 44746.65 42186.38 38729.66 29011.17 43160.2 26494.57 13286.16 46629.96 62437.78 25961.88 36652.11 35040.55 17307.47 16823.68 11223.27 21180.64 27527.52 14389.57 21341.65 23624.43 16955.53 19957.28 32900.96 24083.44 25852.23 33735.46 14697.29 18483.58 40756.14 42497.82 14954.99 12598.75 6492.6 23219.87 64044.69 23475.46 31599.33 30678.85 15165.8 15812.2 34050.32 51580.77 42969.2 29562.41 42490.3 20198.02 19380.77 20497.76 34075.46 27824.6 21521.96 21304.89 14811.8 21779.78 26628.17 25034.75 13890.61 16707.64 35141.54 49577 36264.55 23743.78 19023.89 26706.06 24548.99 15422.36 24578.74 12409.07 25303.8 17746.8 20815.39 26823.63 33207.8 27819.45 22060.81 26393.57 42158.22 45068.97 27173.07 40818.59 39842.34 24983.91 Acetylcholine 1317125.12 996845.5 1078867.62 1276037.38 1151494.12 1173135.12 1353359.38 1664369 1509261.62 1316163.12 1225349.38 1306958.38 1379975 1619038.88 1160155 1418346.62 1488863 1192170 806491.69 1442791.38 1930983.38 1107751.25 971984.31 905383.44 970053 1131673.12 1175004.62 1342608.12 1516774.62 1487566.12 1188250.62 1463269.38 1224285.88 1117325 1607261.88 1448282.12 1898025.88 1284417.88 1352928.88 1117254.5 1366750.12 983362.19 1358211.38 1357835.5 1331937.38 1482451.62 1092839.62 1794306.5 1623283.12 1361451 1244734.62 1408027.38 1334285.62 1284791.38 946889.44 1495704.38 1241812.88 1183974.12 1687966.5 1274753.5 1380775.62 1314582.62 1057376 1481843.62 1126741 1447138.38 1359609.5 1423815 1542439.62 1536802 1024018 1247091.38 1471568.12 1332124.88 1150144.88 1433943.62 1869615.5 1447956.62 1799545.5 1306494.38 1420113 1531875.88 1833153.88 1663877.38 1334783.5 965354.5 1285218.38 1566571.62 1097093.12 1220367.25 1658424 1443562.38 1229302.62 1770300.62 1255574.38 1193696 1055207.88 1905908 1240945 1472355.38 1332762.88 1070121.62 1200744.5 1099857.38 1283770.12 1825214.62 1143686.38 1560714.38 989110.81 1080745.12 1232864.88 Choline 15982115 13465775 16705293 15226564 11812289 14257536 13191800 11578888 13465345 18769656 13051761 13600843 13183265 14071584 14388196 13860656 16617072 16314307 14563928 10357451 13351361 16961640 14428495 13524613 15818535 17850566 15810980 20409492 18488046 15500083 7557477.5 11443459 15069431 12930245 12309456 15497741 13652920 10606807 13924548 11478712 12072649 11007315 7995437.5 12676571 13845021 13609784 14046500 14460933 11505843 12981227 7366532 13248977 9199534 14315995 11060561 11367212 9143111 15041137 12299424 13364991 14168077 6760072 10248633 14633904 14782900 18050118 17085128 9972132 9485263 10147774 11365020 8983673 9958008 12591013 17325402 13804528 13578157 16402683 21565150 10896821 12046496 8676614 12587735 11407773 11115965 7745622.5 15065789 23589000 19487958 12802775 16593693 20128752 17161962 13319781 8425373 14176840 10651431 17124076 15709267 14436105 15025116 8374176.5 10565957 9825571 13435185 12313544 18359380 8385628 10119868 5749494.5 13376064 L-Carnitine 33624764 27162528 51836372 50481120 36672632 25415870 45878544 43173804 44198876 35705140 52517056 52891012 42814008 55028204 45500684 47070540 44777388 46545632 22700710 45184756 47892204 42801088 34463852 59253424 62722900 49746764 34036964 48868028 56693860 55977184 43094868 31183498 58596780 31349776 59170764 49003884 54406476 29068138 57846396 30946506 31063330 47845408 47725204 62034196 34955672 33931564 38446324 60357892 36832620 34224412 50083980 37477656 34737996 35768500 36039528 52149408 38440784 43890736 47894176 40263324 54868096 33713612 33220712 47293700 46947744 56883844 58561620 44270160 41851172 39350420 27112430 40585168 51295508 33900132 45275712 28619734 31847896 46670676 49957108 33141184 49688544 45804720 53649876 30641082 33703440 33791324 34970236 48302660 42574356 39067856 43133280 28674962 34455188 47492512 44360192 28762922 30604074 44420348 37544796 36684640 33463514 39461156 37945572 25664112 34206892 54063404 43296816 56057348 51105808 37603676 51881344 acetyl-carnitine (acyl-C2) 46792052 31998846 29619824 27570110 14266509 11355712 22568714 34500164 40687948 28243710 35563224 38200148 21642198 22996446 26455766 35464324 19745120 43217024 32085366 27287622 20325196 18569994 18077664 22435334 25853040 31527346 22463570 20185380 27716358 47769252 34274640 23644386 18023936 28323118 17472430 14192413 32866912 24838878 31737014 23184502 26470010 21743598 21337554 19853040 13187947 15579647 17024798 36631136 28348774 12028133 19979394 14720643 15192403 34130928 28982888 21963024 23804848 24128850 28623194 21232662 23655482 41097804 31327824 39732956 19027174 21291478 27732714 14801597 12829179 25704664 35041412 35684604 42876684 31328486 36837904 18967054 32956016 35500068 23754810 13689177 19345654 31459478 19693858 42414384 31687754 30499768 25196112 23483994 21975334 16993592 31247392 28821014 21527174 14299587 19032078 16899990 13437976 29883120 17709072 22046992 28307034 19615134 20634648 28141266 16348765 28659536 19873314 23855486 24354766 47403156 25119384 propionyl-carnitine (acyl-C3) 865481.75 821322.69 1860325.62 1703475.62 1042913.19 1119852 1488048.5 2178590 1830046 1028998.56 1920161 1514522.38 2444630 2626165.5 939879.56 813067.19 1258386.62 933528 265689.62 726414.56 835417.5 1087681.12 1214726.75 1727579 1968151.38 1756730.62 962348.25 1465971.62 1773128.62 1512865.12 920888.31 1608156.62 3384905 959363.75 2250957.75 954067 1167348.25 1094782.12 1839857.38 695120.69 991759.19 958529.31 1052619.38 1259770.5 663288.62 1092933.88 1128519.5 2110730.25 696716.94 649162.75 2146403.25 1219396 710733.75 1246211.25 1299628.38 2218212.75 1269527.62 1436988 1130689.12 1681258.38 2373894.75 857908 704413.81 1122642.62 1392650.38 1889375.88 2207230.25 1301043.5 1033532.81 1005719.44 831325.81 1919972.88 1842902.38 986630 2007822.62 1798893.62 887548.31 1468520.38 1804271.62 984774.81 991401.69 892462.81 1520126.38 512177.41 1051239.62 1175444.38 1119298.38 1008836.31 765940.69 984071.81 1104602.75 1579502.62 1221687.38 901513.5 474361.75 839981.94 955415.31 716397.69 755809.75 1557702.12 849633.19 806878 1356991.62 840933.69 1685631.88 1397874 1460867 2210743.5 1350516.5 973741.75 1711441 butanoyl-l-carnitine (acyl-C4) 454123.59 382877.84 677763.19 712968.81 409112.88 627699.56 605027.94 488155.03 655383.56 230999.7 703102.94 1015230 590132.62 911824.81 269100.62 323890.25 592275.75 360291.34 137285.59 702425.81 299925.78 465694.53 356633.09 519068.34 832280.75 587268.31 328008.97 772681.56 857833.31 580714.56 292954.16 780595.69 1176229.5 358044.5 848516.06 242188.73 608548.81 496115.91 738542.31 319212.47 448777.25 550471 200304.95 330089.66 229871.44 289514.53 365628.09 1722541.38 250040.23 448986.16 368800.59 364230.34 219670.52 649208.56 735167.69 602784.94 531959.62 751472.06 604470.44 341814.75 572286.06 584555.5 599787.19 382049.22 837960.25 1132442.12 853211.44 538718.75 267355.66 524590.81 285655.75 647715.06 732598.69 351568.12 402512.78 715239.25 546930.5 796764.75 1071201.12 386603.5 333784 515766.5 590691.56 249528.17 638127.06 1027927.81 771807.19 440898.59 144080.11 653101.81 796343.5 437274.25 480370.97 238413.73 205564.19 101156.81 231571.98 363076.25 420961.72 782700.94 408335.91 353161.16 335584.47 771674.81 686788.88 542336.06 520996.28 732273.25 742263.56 483891.09 680821.94 acyl-C4-OH 562530.56 538323 2885451.25 2029053.38 39216.89 99579.41 351930.47 113964.91 54928.89 19781.99 259258.45 127250.88 550017.75 556697.06 374383.66 259668.81 118811.87 352847.91 248095 80654.74 49353.69 195528.52 60824.62 25803.13 43697.84 115112.85 103461.54 91330.31 145721.14 403609.84 271459.69 85200.82 379138.03 43749.49 275588.16 412640.34 0 0 135460.81 0 58027.6 57143.23 0 0 32857.17 327957.53 235032.73 559573.69 388796.84 10856.48 168984.92 95312.8 100844.13 1002585.81 545929.94 0 0 22319.55 10690.73 8305.34 32753.35 108519.43 26111.19 36074.71 2178951.25 2752597.25 45780.48 0 17698.8 473178.28 685367.75 515848.5 671151.44 590892.5 706358.69 414115.09 349219.59 880067.19 716870.19 42056.37 16944.06 84171.26 145094.98 189787.2 23096.07 1815543.38 782537.44 8054.32 0 67383.87 47264.73 25678.37 93088.49 45679.25 10770.9 558445.62 223913.48 213523.36 304981.53 28694.46 12450.7 32241.13 17845.69 163824.02 11192.53 20574.43 0 8255.37 130102.15 11953.36 25692.33 acyl-C5:1 88228.59 42933.93 61481.59 51494.19 48318.88 35102.32 83716.29 43119.34 165428.5 83814.28 50282.48 40369.74 62013.58 170604.3 25655.21 16768.29 46458.27 54414.31 24955.36 20133.3 26163.62 56152.27 18263.76 55094.47 54659.84 95569.56 0 29656.19 51185.14 46929.14 34927.09 55760.08 83729.88 0 53345.34 35868.7 51313.99 45109.68 45995.36 9867.9 17523.38 88036.96 42299.61 36865.93 9613.49 30374.12 47848.09 56684.85 26688.01 67254.52 38176.75 76436.38 32533.53 14515.08 89273.85 36342.02 38995.69 45527.68 26404.34 26285.82 26952.2 68323.64 44797.84 38590.54 39428.96 68494.8 92215.72 34876.35 35047.39 68107.3 22749.48 80739.09 88986.16 59164.24 64529.88 20007.42 18216.52 23146.59 204363.33 72301.7 32760.51 49689.52 49377.92 49604.88 96187.46 53410.86 36349.78 52479.27 17253.69 68973.81 111705.53 65284.11 65563.95 8637.55 36457.39 17581.64 13793.6 59282.28 57871.71 78230.55 54715.67 35374.35 23397.81 62791.46 20484.47 24301.29 67284.24 69803.28 28914.76 65868.04 72101.13 hexanoyl-L-carnitine (acyl-C6) 300619.34 208333.06 482578.62 544534.44 299645.09 478162.78 304710.47 310385.66 555804.19 207598.27 371510.16 316257.19 209063.2 192998.5 877387.69 494120.41 157255.75 717854.5 162146.8 267871.31 75665.83 238633.3 171055.98 471186.09 284157.62 479186.5 157016.08 112032.26 241996.83 417464.84 417495.91 304943.34 102610.23 183122.33 232303.88 85503.13 843335.69 262090.39 397347.97 113974.81 288501.31 450981.22 152340.11 152567.36 220113.5 238707.44 121936.09 5454553.5 390288.34 227247.06 237860.89 78765.2 98063.05 722458.19 389894.34 223412.42 462352.25 262993.56 318952.22 134969.38 165680.48 401446.88 411009.78 453391.59 312845.19 292082.41 392754.34 157654.89 141883.14 245206.05 272462.84 412763 355200.62 280189 445178.47 196297.36 446931.25 1818800.12 534957.75 114524.69 97112.05 316859.69 62374.15 232376.94 111375.25 318976.91 202571.73 98461.54 178963.48 306570.09 305596.56 420731.5 427869.5 93228.23 132639.89 126990.55 43393.84 252739.64 161799.75 221807.92 231257.56 429094.41 309583.5 266764 169926.59 1123588.12 158783.12 331367.97 498003 500548.72 240025.05 L-octanoylcarnitine (acyl-C8) 2781888.75 516012.12 4334858 3782502 3658035.25 8198945.5 1966785.62 1474406.88 3223016 1555902.5 2050428.88 1350823.25 882042.31 1323816.5 8385240.5 3328224.25 1979091.38 7228578 1958269.12 1591028 729490.19 1649549 889041.5 2564066.25 2500615 4506621.5 1931478.88 1076659.88 908707.31 4094283.25 1800829 1471357 837623.56 1180211.38 2430333.5 537127 10456545 1705709 3272563.75 831659.94 3326740.25 3557245.75 916651.81 499646.09 1350743.62 755519.06 583390.31 31915288 3658701 2003739.38 1525656.62 1787703.12 831876.94 5739117.5 2414666.5 1605907.62 2926425.25 1257732.25 895588 1101948.88 804719 2017470.5 1257974.38 2628469 1996028 3142071.75 3287055 827070.31 645641.44 1206197 1025322 3762389.25 4902016.5 2843623 1422658.38 2647904 2244224.25 25363006 4925406 647394.81 464359.12 3686077 526528.31 3301278 1826290.88 1838512.88 1475757.62 1640718.38 1264296.62 3087824 2138232 3220908.75 1908806 298191.59 249085.05 833294.19 171173.48 2077948.38 1419121.88 1365597.62 1493474.88 2906150.25 2822675.25 2714436 574435.69 9918569 1390946.88 3018600 1606153.62 5995222 1496421.88 octenoyl-l-carnitine (acyl-C8:1) 1850965 1594852.88 1495336 958435.5 2983541.75 2051824 4038078.25 4353555.5 6247287.5 1944469.62 5561130.5 4758282 4910618.5 7942156 4015491.75 2227712.25 2044564 1809413 670952.56 5104320.5 3110753.75 8569083 5220394 3852619 5934552 7103878.5 3529750.75 5297258.5 4963159.5 6467414 5487432.5 1544471.62 2767423.75 2865952.25 2437893.25 946966.44 2047424.62 1074744.62 2396754.75 748651.69 3290367.75 3098942.75 4710797.5 3339033 7311934.5 2773453 1748219.88 10673887 7647183.5 5500719.5 4786290 3070823.75 1527783.38 4297325 2322919.5 5495814 4476906.5 2402655.75 3320040.25 2934474.25 3469952 6882844 3909687.75 6197398 1561625 1507625.62 3210805 2773504.75 4202520.5 1839285 1312527.12 4669502.5 7409052.5 2508981.75 2432843.75 5416253.5 3671429.75 4058748.25 3946902.25 2900683 3114750.75 2010238.12 1620395.12 1195518.88 1802053.5 4187559.25 3182842 2602271 1451802 2212201.5 4260715.5 6001560 6369288 3376309.25 907264.81 1661667.88 1081548.12 1761118 1029351.81 3183352 4518915.5 6142142 5105360.5 3095065 2206551 3740609 1665206.38 4858625.5 3476181.75 2208828.75 863447.69 O-Decenoyl-L-carnitine (acyl-C10:1) 1863405.88 501168.09 2448507.25 2124321.25 1265762.38 2463513.5 1322778.38 1380143.12 1900706 869996.31 1140264.12 1050275.5 818482.31 1574363.38 5357422 1894389.12 1313009.88 4379268.5 895723.31 1811737.62 772358.75 1167378.38 1000749 1389822.12 1487234.88 3509871.25 1055240.5 1169158.88 1011009.81 2543337 2329758.75 704790.5 617985.94 827930.81 1566169 437061.5 4025749.75 965189.31 1817247 420369.38 2457126.25 2370630.75 1356164.62 605776.62 1197674.62 839633.81 411469.75 19065246 3132064 2087610.38 1141265.62 1402109.62 625415.25 3318475 1204598.38 1890706 3439803 658161.56 815599.56 700869.75 666854.06 2053648 1231353.5 2143219.75 2127929.75 2640146.25 2627233 630638.56 556895 1194603.62 1069949.5 1998850.12 5753331.5 1676546.62 2044021 2480052.75 2562532.75 12135955 3864820.75 667184.5 863089 1622001 413673.66 1869641 1146294 1403197.12 1221533.62 1268234.5 1104493.62 2366239.25 1570909.5 1933816 2302537.75 489935.34 342636.25 651437.5 81501.84 1637325.88 597615.06 802346.56 1022029.56 2528832.75 1703784.5 2068110.12 761141.94 5683069.5 737661.75 2150628 820877.5 2304151 832892.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG or HMDB ID m/z r.t. alanine C00041 90.054695 0.661 arginine C00062 175.118362 0.632 glutamine C00064 147.076019 0.666 glycine C00037 76.039062 0.663 histidine C00135 156.076172 0.612 leucine/isoleucine C00123 132.101517 0.676 lysine C00047 147.112228 0.604 methionine C00073 150.057755 0.673 phenylalanine C00079 166.085571 0.675 proline C00148 116.070297 0.668 serine C00065 106.049683 0.668 threonine C00188 120.065254 0.663 tryptophan C00078 205.096176 1.753 tyrosine C00082 182.080261 0.674 valine C00183 118.085922 0.671 ITP C00081 508.978638 0.671 IDP C00104 429.023529 0.85 IMP C00130 349.058716 2.27 Xanthine C00385 153.040146 0.853 Allantoate C00499 177.06044 0.612 Pyridoxamine 5'-phosphate C00647 249.060349 0.678 Nicotinamide C00153 123.054779 0.841 2-Oxoglutarate C00026 147.028397 0.85 gamma-Glutamyl-Se-methylselenocysteine C05695 313.034698 0.614 L-Homocysteine C00155 136.042053 0.672 Dimethylglycine C01026 104.07032 0.668 Ornithine C01602 133.096664 0.605 L-Citrulline C00327 176.102219 0.662 Creatine C00300 132.076233 0.665 Creatinine C00791 114.065781 0.665 4-Acetamidobutanoate C02946 146.080627 0.669 Guanidinoacetate C00581 118.060631 0.662 trans-4-Hydroxy-L-proline C01157 132.065216 0.678 Taurine C00245 126.021507 0.687 L-Cysteate C00506 170.011841 0.849 L-Methionine S-oxide C02989 166.052673 0.725 3-Methyleneoxindole C02796 146.059448 1.758 Indole-3-acetate C00954 176.070129 1.918 Indolepyruvate C00331 204.062469 0.672 kynurenine C00328 209.091431 1.463 Anthranilate C00108 138.054291 0.673 Picolinic acid C10164 124.040703 0.587 g-Oxalo-crotonate C03453 159.027267 0.672 L-Adrenaline C00788 184.093719 0.66 Serotonin C00780 177.10379 0.722 N-Methylethanolamine phosphate C01210 156.041412 0.657 Sphingosine C00319 300.288879 2.76 Acetylcholine C01996 146.117111 0.671 Choline C00114 104.106628 0.658 L-Carnitine C00318 162.111801 0.664 acetyl-carnitine (acyl-C2) C02571 204.122467 0.672 propionyl-carnitine (acyl-C3) C03017 218.138092 0.673 butanoyl-l-carnitine (acyl-C4) C02862 232.153656 0.675 acyl-C4-OH HMDB13127 248.146515 1.774 acyl-C5:1 HMDB02366 244.15358 1.769 hexanoyl-L-carnitine (acyl-C6) HMDB00756 260.184326 1.836 L-octanoylcarnitine (acyl-C8) HMDB00791 288.216064 1.938 octenoyl-l-carnitine (acyl-C8:1) ac111 286.200439 1.882 O-Decenoyl-L-carnitine (acyl-C10:1) CID57357170 314.231445 2.027 METABOLITES_END #END