#METABOLOMICS WORKBENCH juliehaines_20240628_060541 DATATRACK_ID:4963 STUDY_ID:ST003315 ANALYSIS_ID:AN005428 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 Negative 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 95% water/5% acetonitrile; 1 mM ammonium acetate CH:SOLVENT_B 95% acetonitrile/5% water; 1 mM ammonium acetate CH:FLOW_GRADIENT 0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min CH:FLOW_GRADIENT 100-0% B, 3-5 min hold at 0% 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 NEGATIVE 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 2.0 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 asparagine 325498.16 279040.59 499493.41 531626.06 395194.09 373440.16 306958.59 270541.5 299700.47 305588 411670.22 288575.19 818109.31 344536.53 399286.91 328997.12 442084.72 197454.5 309925.72 384237.41 382417.25 450634.53 402645.59 326561.91 323075.28 698686.25 336433.53 509141.03 817068.06 310384.19 330195.12 438148.25 457882.5 305789.88 404268 311717.97 305218.22 238640.2 250661.77 205785.11 255924.88 403786.5 296307.59 348981.53 336149.59 560031.44 - 331052.12 372637.72 384493 464637.84 896715.06 394265.38 288913.97 300322.66 398778.75 371576.25 240084.95 229459.58 593790.94 614441.81 387663.03 448349.25 356885.78 649903.44 565111 433547.25 375180.84 501797.75 362729.34 366160.09 485907.22 374103.09 446860.5 332385.34 509581.09 387992.5 656995.5 506080.91 324698.66 378876 317359.03 552490.38 757599.56 531226.81 263921.44 245032.33 459140.84 321964.34 278496.28 423518.78 358982.25 357759.34 392719.66 439950.72 381090.34 468790.25 270703.28 305911.41 397600.5 299204.44 428167.41 443950.62 256109.88 373537.34 271343.38 366376.62 431972.28 464541.88 178762.39 352251.16 aspartate 66319.6 74247.1 70876.93 60079.73 52804.22 83595.62 100320.99 123089.5 47470.23 72538.27 69194.91 71682.95 114244.44 90253.69 55924.64 67134.23 62510.69 47238.24 51384.2 55265.03 63583 51939.34 78986 85443.27 105672.29 79485.66 73441.95 120462.72 116833.34 89216.93 96063.79 60909.55 119231.54 97607.75 84624.55 103224.79 78337.22 162125.94 57883.57 46415.26 76850.07 88141.91 71430.35 49533.14 81371.73 92461.65 - 71764.93 71736.73 59412.32 60092.77 72427.84 70451.41 66646.53 72117.82 61514.2 40073.12 72067.37 57560.77 51219.45 69788.31 102384.44 102603.35 117603.98 72140.87 104470.79 79190.65 73543.97 74225.19 49200.82 57298.75 83305.07 75568.7 96557.35 124448.46 58265.17 66536.71 112185.4 112305.79 71249.8 118892.25 50901.93 79871.41 64913.18 51246.29 86633.07 73811.96 56240.62 84281.41 103928.82 87917.09 85059.21 142737.66 101235.21 69056.13 82948.55 51704.29 62529.33 51113.18 86506.83 144032.73 82405.08 100046.44 61872.95 82671.23 52205.64 129215.27 61167.74 54378.39 45888.93 81559.94 glutamate 646649.88 929681.31 301935.47 728458.81 516606.66 1080723.12 1856950 1839309.5 411470.41 715138.5 664209.88 1290972.12 795127.19 828190.5 555305.81 604129.94 384315.91 457987.38 322539.62 702657 356957 749435 599258.94 1589993 1788908.62 640179.25 513233.41 658355.31 938799.5 1052072 1401039.88 681160.62 889812.25 788557.44 603619.19 366806.72 807613.25 945700.81 580737.5 464313.25 440367.03 470680.12 480440.16 819791.81 675644 1257826.88 - 583478.94 1653736.62 471612.84 932943.81 460518 349059.22 879961.5 1139456 424047.09 407843.09 1177792.62 722947.31 292596.59 422124.66 367960.62 422272.66 1296501.12 567344.44 672524 953003 616009.94 503850.03 542920.44 365867 1092082.38 820459.81 932179.31 1328773.38 476412.91 410278.09 688289.44 813991.81 703723.56 936058.81 300938.72 493180.38 628326.56 469093.5 1369224.62 707992.06 447604.62 602847.69 926958.81 912385.31 1154518.12 2127199.75 759318.06 595794.75 755994.69 862741.94 483441.84 498684.5 607450.19 854022.5 1577528.62 1362537.88 472845.41 879735.81 510561.78 627448.19 471856.66 1046581 549198.69 913972.94 cystine 1728767.62 2110388 1787817.38 2212618.25 2300695.75 2019706.88 1637363.38 1760137.88 1896063.62 2609617.75 1748271.38 2293211.75 1308145.38 1264812.12 1547405.12 2002129.62 1206314.12 1034329 1226303.88 2519395.25 2498850.5 2287879.25 2273110.25 2168213.25 2031663.38 2388232.25 1809154.5 1760594.88 2597888.25 2711799 1918981.62 1612920.88 2003702 1992574.12 1855094.5 1875855.38 2267343.75 1549140.38 2223973.75 2007148.38 1504609 2150373.25 1763537.62 2028543.62 2131348.75 1867207.38 - 2509747 2135170 1718624 2194702.25 2365902.75 2414092.25 2706960 2921982 2654186.25 2030347.88 1184144 1375662.5 1859854.5 2353865.25 2734680.25 2629406.75 1713553.88 1339253.5 1858746 1297577.88 1906660.38 1699414.88 1494859.12 1953249.62 1562288 1688462.38 1441974.38 1888910.38 1727972.62 1287850.12 2018176.88 1655072 1291459.62 1857345.38 1540100.62 2097341.25 1044645.19 1408772 1627461 1561457.38 1667173 1711243.12 1918381.62 2340652.75 1807494.62 1692514.5 1019905.31 1601595.38 1339505.12 1346021.62 1893835.88 1841367.5 2698497.75 2761164.5 1821124.62 1376696.88 1434817.5 1527725.62 1612974.88 1471058.88 1886402.12 1966838.38 1587578.38 1196151.12 dTMP 6332.31 5274.05 5669.36 7789.11 7831.46 6694.93 11674.43 9924.35 9347.77 12418.17 9001.08 9159.86 12582.24 8464.29 10728.43 12869.79 5748.18 6146.02 7643.82 8038.25 8580.73 10441.86 9430.93 5336.1 7981.4 11643.27 6131.27 5750.57 10858.65 11181.94 2963.87 9985.54 5327.48 4814.44 14930.87 7521.49 8682.66 4729.61 10164.33 7151.76 8037.68 4952.19 8344.64 8565.99 8119.01 9981.25 - 9987.08 6611.52 6675.25 10068.47 12908.34 10689.5 5638.91 7455.67 7014.95 4456.57 7470.83 7672.94 4975.76 8730.42 3210.54 4104.74 7111.33 10958.84 17260.17 17428.88 5933.34 9769.86 9674.13 10889.17 2287.49 2968.63 6800.7 10373.18 7120.39 8432.21 12858.26 10695.61 7818.82 10273.89 8310.47 10116.05 7282.49 8539.41 10966.12 9371.78 13629.84 7846.8 7859.16 6351.25 8222.49 9572.08 8845.91 9293.76 6846.46 5008.84 6372.92 8062.75 7211.36 7758.4 6869.95 7706.01 3420.64 10034.61 5625.37 9047.43 12915.43 5988.31 4290.65 11575.32 Thymidine 785737.31 1464173.88 132029.09 205589.89 124025.71 167583.34 211390.14 265008.66 175662.27 269779.5 202085.89 204206.45 91286 132530.58 146639.62 141213.31 95653.71 123118.54 152119.83 172114.3 101829.35 209248.55 192567.81 192332.81 233523.95 197366.44 151937.73 138658.75 174257.22 164409.61 167302.61 131147.61 119381.66 127538.06 174618.7 133140.33 173944.77 170532.08 138831.23 282347.34 211541.81 174898.45 184910.3 121646.04 170917.25 188900 - 198456.23 241141.42 103802.73 224057.67 148056.23 194437.44 591845.31 1432062 207673.64 205976.8 141507.86 148440.64 189844.38 172062.52 224683.2 177915.25 169730.27 161203.58 156732.81 185377.95 120274.35 157024.36 121841.35 173807.44 242394.14 159379.23 218746.98 190688.62 152288.53 164036.14 189222.02 134947.95 207999.52 138824.3 146433.92 187101.31 168110.14 156253.75 183180.11 103268.82 202037.5 169375.69 112423.79 213735.36 184614.56 266335.53 157663.14 184851.55 117082.99 149437.14 170609.44 94018.48 313368.72 600130.81 241785.25 226022.61 173124.67 160393 116942.09 100594.04 147051.38 238556.7 154719.88 149115.11 UDP 831579.19 1037876.69 980391.31 1047354.25 1227706 1211708.38 1044396 803849.5 618481 1001385.5 872635.19 1026647.44 1217795.5 742814.06 833574.06 1112711.75 1007050.19 497809.72 1193276.12 1413830.62 740063 1163794.88 728288.94 452819.16 1120073.38 1143397.75 902232.44 887021.56 1146244.25 1118787.88 861105.81 1336475.12 1003867.69 1239160 1093123.88 811541 937250.69 768415.25 905586.81 879170.94 806888.19 1082380.12 570442.44 980248 975411.31 853678.19 - 797356.69 1037294.94 625590.44 831997.25 1307265.75 784858.44 861325.5 791498.94 1066626 1231329.62 1029584.19 1269038.38 587785.06 997259.19 877127 830195.81 982796.81 909840 1067757 753830.19 897411.56 746114.5 797864.81 1014435.69 855925.5 1189248 742820.69 999369.19 1160660.12 1053880.25 888075.19 980273 776941.25 1270420.62 673139.5 784700.31 960614.44 1282868.25 978006 847746.5 736249.06 823908.81 632490.81 951786.94 705463.56 687354.56 1100370.88 696226.44 702988.56 915025 1021944.06 1212817.38 1103755.38 1121662.62 1007511.44 829646.69 496110.88 984113.44 537290.06 1257457.88 938163.81 956360.31 732804.31 743182 Inosine 63532.21 106655.95 104112.96 130810.96 127266.69 1078833.12 182245.8 123370.09 67702.79 219500.94 92687.18 103816.81 100654.35 844684.31 45176.64 761557.31 133114.34 58871.95 70404.41 307486.78 87867.65 79667 136360.61 152591.25 430416.12 519641.78 330637.72 104906.69 102440.88 5817986.5 408761.16 2031421.5 31470.59 93792.7 91797.54 127690.29 109476.4 84706.73 103967.51 75610.69 285772.5 107819.63 186284.08 70716.84 315900.78 118999.01 - 214793.06 155002.55 84597.48 166056.95 109340.96 73166.95 78825.82 79305.47 82831.35 172844.31 40712.43 52245.25 103886.22 60895.28 112117.26 106616.44 379399.09 107465.06 119226.9 186154.25 25337.12 13081.63 156632.2 134094.48 153067.33 40864.03 162675.16 194288.12 84004.88 71809.04 100911.79 68511.79 121598.05 99898.04 71673.77 15500.86 357565.91 99914.31 45190.25 72218.84 141433.12 100687.99 109003.65 75488.54 48187.81 312932.62 127226.25 133600.48 170088.05 89338.09 87510.02 91384.28 155222.52 264372.38 264696.44 119149.49 69518.49 87605.75 90624.16 72280.64 68475.01 189158.08 46971 125622.51 Hypoxanthine 426680.5 277544.19 434739.72 487220.59 357802.34 1521963.88 656173.06 680623.31 376561.22 368666.59 332388.22 439562.78 533218.56 1175035.88 286117.34 1034946.19 631231.19 285651.03 430924.78 1422958.62 776053.44 413883.91 429014.91 682321.5 977776.69 950662.25 1269442.62 465905.5 613966.31 1873079.62 792272.19 1599106.88 653156.69 531708.69 486933.75 483923.59 486584.25 602384.44 463067.91 401808.75 460864.38 639806.81 472532.75 392467.84 933202.69 373429.16 - 284750.47 434091.16 582505.44 343933.06 324203.09 263386.38 462755.16 604325.06 326651.88 260700.7 466680.66 361537.53 290908.22 410339 546527.75 363656.16 315481.09 342271.62 364013.66 400014.28 431263.91 258496.45 294484 442161.66 502646.62 544066.62 406029.84 392599.25 523422.5 375619.09 656043.12 745384.44 425839.12 753627.06 413429.41 450593.88 346693.62 304076.41 510177.09 462809.25 489043.75 447035.47 590215.44 587520.94 326492.75 442133.5 610771.69 897542.31 500765.62 580846.56 282023.5 317564.03 844191.19 1064194.75 484268.62 687202.56 548761.44 520834.12 386946.75 815981.25 299096.5 416212.25 417049.41 456683.16 5-Hydroxyisourate 769722 566397.69 933864.31 1073087.25 705323.69 758909.69 995982 966550.19 924654.81 1387303.5 528194.06 1158425.5 1089411.12 911381.5 811293.31 822051.25 638262.69 170556.73 462553.75 865418.19 605936.44 937355.19 559237.62 375759.41 1667100 822344.31 798541 355739.91 850657.5 882416.31 271690.72 545493.06 852234.69 754583.19 794107.06 850154.5 1014952.69 470398.09 1163639.5 1054839.88 635208.25 632480.5 855364.5 952056.19 826215.81 894263.69 - 1232563.62 1153500.5 431579.66 849912.06 755064.94 654094.44 976969.81 514422.84 577172 394955.75 1201103.12 802618.19 331456.47 548948.44 1454803.5 674908.31 1176279.5 874758.44 1105516.62 1218181.5 530988.19 784873.5 719859.19 813074.31 1067310.5 1110711.88 938841.75 1160157.38 835290.69 698360.69 869285 759015.19 772691.56 992742.31 675414.19 727013.81 479524.09 742634.75 991954.75 547918.75 836885.69 662038.94 188044.95 547056.31 733011.19 694553.19 901099.81 703157.31 390457.62 332432.59 719106 977477 1246275.62 1299983.12 1029599.31 788783.31 297033.09 596338.75 442529.72 795254.75 1059554.12 668153.56 831522.25 514037.25 Urate 22840190 19932050 32889616 35469952 23767368 31745432 31581370 30221424 49579360 41482044 31580888 33951968 35394436 37645100 26035306 25360714 27504256 18574832 21554190 45210756 30373542 27746522 37226976 66038672 47949012 32302082 35884932 31698698 32073458 38551216 36371540 19250630 28889968 28109566 30540632 25981952 33313360 32450246 44955892 33453690 28408074 45918836 31620456 28658088 30318518 27921050 - 39461472 34874524 24166128 37122144 28901432 25225562 37376208 50528772 24088958 16001220 30067046 28761686 25372682 35388820 46927852 40466684 41849612 35746580 41971440 27723112 26924800 24267478 31662398 26063654 35478804 47926108 34085680 38847260 28014378 28123494 31391168 38156692 29955928 39176072 31401602 29016152 27115938 24361040 38530848 44967056 38352036 36370072 40299852 33937008 28419856 39959056 30320542 38529096 23980514 20780406 34093708 32436058 41433708 47995084 26953744 30401786 36800332 21813068 40277836 32817950 38708388 47784644 43107008 40578080 2',3'-Cyclic CMP 10267.46 8516.3 10657.83 22779.29 8334.83 16752.97 63675.98 14240.8 27310.05 22181.41 19423.4 20596.46 22124.4 16397.33 13566.25 17272.39 12369.16 33037.33 12906.09 7074.28 8949.03 13425.65 39700.44 34815.99 12033.88 24710.77 12411.6 7834.08 19067.86 29195.14 36086.69 27203.69 23005.83 11012.1 30279.19 11219.55 7858.44 33817.07 20618.05 15433.32 21067.89 42283.83 4311.86 12148.29 29064.87 18709.91 - 15283.76 11010.76 38659.53 44325.88 30320.65 25134.49 15517.65 43316.78 11863.07 6651.22 19286.16 14949.31 16828.3 13799.14 24908.96 31260.55 99979.71 22770.54 87829.68 56553.89 6323.68 16133.33 16339.87 7556.26 27392.38 16692.55 15849.12 39511.21 30750.97 8877.06 22319.04 27922.13 22667.43 26784.03 30713.22 11438.8 25178.45 18634.94 23234.36 21085.98 25427.47 16921.32 36561.51 35586.99 18695.08 26611.83 28829.25 26234.17 13579.78 5718.38 15085.91 14862.73 19131.27 17456.37 13648.4 26509.48 20504.19 11024.02 20405.42 15624.41 16747.7 21465.44 7457.13 15715.37 5-6-Dihydrothymine 82277.25 91586.31 214693.19 204347.64 117657.15 114059.93 116520.94 92583.19 168649.06 224964.25 175864.56 172559.41 92829.73 92962.65 149387.2 103276.76 178845.08 70772.49 97925.77 134937.17 97929.73 120894.52 128233.85 169484.56 111666.69 155872.22 133600.92 110823.59 142766.23 121385.09 129869.77 144874.53 158302.17 176495.69 186184.86 140384.44 130057.56 112906.13 109565.49 105875.46 182598.92 268472.03 77203.99 116908.01 161075.02 111922.62 - 62021.9 180987.69 105000.9 134584.05 211332.11 120726.2 209271.55 168600.08 183153.94 132255.02 117408.46 127941.29 131577.78 150706.14 105983.63 142862.5 101386.03 122429.65 148273.08 128674.79 98465.75 92101.84 106391.87 126611.38 96564.84 118303 94807.43 118285.15 132294.27 115339.9 132448.61 131538.52 113309.62 198010.02 121739.09 157226.52 114322.03 142224.77 77586.04 102288.2 151974.22 114680.88 97853.98 157426.27 70924.03 110272.05 88280.72 115007.54 102198.47 119153.38 86236.28 134087.61 80007.41 116966.35 127244.15 102042.22 96486.55 159427.3 127261.12 115824.13 151504.61 133763.33 81628.07 82926.9 4-Pyridoxate 116366.87 57005.94 118417.05 180356.36 153414.73 165379.7 60911.97 86304.54 130978.28 366053.28 5243888.5 11043110 1958204 177876.5 38527.51 201885.62 338187.59 3811027.25 4136862 1009885.69 260679.14 816881.81 68607.27 3212086 8003343.5 133570.2 256987.58 19092726 26796478 254086.2 116927.91 214087.33 764418 507539.91 1010043.75 105413.84 656192.44 109272.05 192309.39 121953.99 748032.75 525337.25 49945.78 10684.11 89464.77 77347.63 - 77363.67 143506.84 98601.98 136043.56 191512.8 462552.28 87411.16 227194.23 86261.87 68391.37 341879.47 98052.73 301815.84 548413.75 113080.4 123281.12 185282.33 190028.89 309712 131701.33 106501.82 139009.08 286266.47 155796.06 1737135.88 3238249 2264919.25 3127268 98990.66 81554.95 490837.5 709495.94 58617.81 130396.26 171915.14 103437.43 219395.3 92185.69 73549.93 77834.21 105948.82 99858.51 1459915.62 883523.31 87487.27 74464.91 44748.9 77457.57 224365.67 1459667.12 43091.29 156752.58 110572.51 261986.36 51191.79 52933.38 111952.99 56936.67 73425.95 138789.95 47829.89 100709.35 122951.78 63544.96 Phosphate 5791348 5951270.5 5610702.5 5348695.5 5231075.5 5470859 2338680.5 4474673.5 2257448.25 2077392 4058837.25 5503732 3890312.25 5332425.5 4047655.25 4734103.5 6621769.5 3588751 4383054 6021109.5 6831555.5 2900714.75 5019250.5 2803626.75 2404141.25 4266993.5 3866134 4299177.5 4185202.75 4106048.75 8165110.5 4339960 5463865.5 5164117.5 6682274.5 5986064 4377029.5 5277922 5419781.5 5970086.5 3462437.25 4815921.5 5036224 4517153.5 3264318 6881780.5 - 4806822 3391391.75 2827430 5310340.5 4499322 4322196.5 3383299 4077012.75 3867757 6849319.5 4106083.75 3305666.75 5869071.5 5982209.5 6531766.5 5317106.5 3184468 4954476.5 4192104 2625287 6639649.5 4900186.5 4266142 5922318.5 4593036.5 3209278.25 2999130.75 4393734 3836308.25 4204624.5 4700994.5 4836016.5 3545432.75 5163397.5 6071565.5 7220295.5 3397700.75 5392421.5 5453875.5 6699850.5 4210094.5 3890736 5827767.5 4419484 5545563 5839324.5 4949898.5 6884116.5 4308025.5 4201781.5 4158439.25 2971673.75 4642750 3215532.75 3677991.75 4982240.5 5270805.5 4127671.25 4491415.5 3892160.25 2774709 6237377.5 4172825.25 6499939.5 Diphosphate 92487.66 171869.61 92232.07 70882.32 84764.3 106889.66 5588.59 63109.91 11925.12 0 60482.89 90129.66 43416.89 91319.8 62083.94 48953.7 116618.34 46730 62275.35 107584.85 224597.2 36900.66 60018.88 38242.29 6734.4 47510.13 77203.11 106511.91 69168.59 39647.68 170279.7 65453.56 90098.47 81657.12 119183.34 105602.51 58990.04 94650.16 92961.98 152389.23 44926.61 59813.21 63018.09 35367.19 15065.72 185532.58 - 51588.48 36143.68 18147.57 77583.04 83105.81 53054.58 27449.69 59743.61 45792.73 199587.19 52261.5 39374.4 155258.2 148265.31 112111.71 71861.26 30346.46 93003.2 48292.69 4192.22 237822.55 128119.26 60233.83 101037.7 68093.6 25003.85 30540.39 36250.25 44456.66 60195.97 58281.08 96466.02 31159.68 48152.03 120732.16 148514.64 54557.14 114830.09 130885.01 160678.52 36796.88 50190.32 121601.48 85739.73 97337.56 91374.87 69476.62 151289.17 60309.91 97512.16 55912.78 23203.83 70149.71 27722.63 49091.91 39995.14 78363.27 44709.18 73844.98 48253.36 9791.97 106487.55 52518.34 146788.89 D-Glucose 39436640 32529946 29968978 35206720 20270536 38924796 44241992 45785852 39939876 50743616 40190972 43294372 22892514 27039426 35660124 27845230 32899222 20440254 27618126 35502408 27437518 40030700 40101200 40400300 43283344 37386856 28272198 28453000 39436220 35326460 36362500 34269948 25893406 33218062 35168768 25485624 30726754 38373036 27656030 34148740 41711536 35008852 35607056 28142544 34475052 43591904 - 41794232 52008736 25440714 42811868 30793616 36271792 46574860 49652364 47034884 43802436 31893160 26813778 43535828 35488208 44455024 37389180 38513812 29827274 32493504 33023590 26432690 30181802 26095192 37617968 65118572 33518254 38631748 40990076 30425790 26528290 34027188 31044358 40653152 36028116 29044086 39324360 34584780 35847252 32149126 30597626 40078216 34171720 29072848 38341340 34142372 51768100 33561796 45718124 25191770 31031254 34660616 20401482 60475796 27440642 54449868 48201856 34819620 34020564 22280364 26801022 31086790 45514588 27948176 34387064 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 647111.06 855735.81 838919.25 1394593.62 1350647.25 689255.88 471693.38 648806.62 581477.75 962597.31 985077.44 824032.69 1278715.12 446995.41 267659.34 796851.31 797451.69 381291.12 770102.94 504649.66 380080.41 464941.75 716184.31 532148.44 630868.31 571647.56 651168.69 391273 774273.94 610010.69 973037 890697.75 447622.25 644343.44 681428 753030.94 826082.19 512297.41 484693.88 372712 375993.66 393295.34 471105.72 535718.06 325881.03 655776.06 - 516998.72 917863.19 668193.44 436479.41 302600.59 734330.69 467054.25 961513.31 378302 954374.06 1268954.88 772936.06 1057772.88 862334.06 739748.75 464481.75 810842 774966.69 880893.25 272200.84 2741603.75 713246.25 597909.25 1028332.19 804969.44 313744.22 638793.5 280039.53 891772.94 1041495.69 782853.69 933317.69 651246.44 563511.56 265857.28 470226.41 804575.19 585263.88 219431.44 355846.5 883039.5 711965.44 660883.06 541568.94 469383.75 357783.5 531315 736605.69 1091153.62 340549.28 569329.88 568140.81 515268.72 1144021.88 230701.62 448604.34 381180.34 476595 557921.75 204873.08 522031.03 361689.41 642937.44 672274.88 Pyruvate 1412011.5 1229632.88 2080442.62 2513200.25 673077.44 494561.34 2687676 4305858 2906083 1447952.12 2578685.75 2508177.75 2348540 896691.94 920826.06 701907.19 1900558.62 1851571.38 1799770.88 596617.69 301391.62 3573567 2855025 2880248.75 2555803.25 1858977 1572912 1006118 2013758.38 1283892.38 430951.34 656578.25 945589 941061.56 2087845 1650038.88 3707250.75 1976830 3713890.75 3242699.25 1977424.12 2892646.25 2184547.5 2094519.5 4156276 3162706.75 - 1475119.38 3544821 2946367.75 4449992.5 1806414.38 2154167 2446640.75 3079579 1947010.38 1195749.88 2431814.75 1762626.62 2169562.25 2326454.25 1814608 1536759.5 7369267.5 1230927.38 2214154.25 2818491.75 1681822.12 1527569.12 2860030.25 2957390 2608200.75 1312761.38 4974966 3395126.75 1709783.88 1390179.5 1789659.62 2463212.25 2796302.25 3277447.75 2157245.25 1677978.5 2000925.62 1670625 2174049 3015376.25 4036628 1197347.75 3027808.75 2113538.75 2002099 5665458.5 2337168.25 3770957.25 2219066.75 4627284 2980310 1454549 2118350.75 4189738 4901236 3345892.75 2193302 2819032.75 2029613.62 3064815.25 1873764 3580155 2050525.38 3996879.75 Lactate 20550310 15338476 19905960 19594530 22779270 21373410 34239960 34546340 19096904 23717600 29732144 18661224 51703484 44906816 29472206 25813248 22099558 16821438 24992720 22061898 15494688 35539140 35907732 48296572 41738864 49546816 49254756 28317998 35935232 31422552 22906318 26827750 22937358 16797474 35092036 22129984 30821538 22412334 34814404 35996620 29522232 30661232 26028272 12095345 28123538 33399474 - 9657899 22092342 22739398 32048962 22955062 19280286 18496814 26354402 14265975 9384057 31226240 24343714 18064400 16330347 13665912 12897717 65671232 25230720 31759790 22472078 25644882 14534621 33203040 23265448 22038672 28727962 50055312 28978856 18077514 21512304 16268208 29790856 23597856 35603300 13988135 16415643 32338362 20695122 15021720 25615894 40770000 41282956 24813898 20164158 13049761 39976832 23063018 41626180 28798486 40265440 16995974 24153878 13402960 42482440 51189612 44657124 17522544 26427698 15396696 40078660 11735316 33127408 21889600 25810858 Maltose 76954.44 77903.73 54797.29 84238.66 127705.57 76417.77 84520 330427.38 61312 50515 108283.45 65869.34 50455.54 50192.57 37702.3 54303.82 76876.55 28987 25726.53 153275.08 117104.57 158847.48 139506.69 140829.98 98552.07 62144.33 95395.5 186749.81 194258.45 69437.2 189489.94 49812.5 57879.62 57964.73 104586.02 142104.73 91663.77 133156.69 74721.34 75028.74 85485.55 177406.94 56704.02 216902.88 88021.75 84079.38 - 58056.58 430961.78 111644.19 69723.04 73897.04 38567.8 124813.73 68609.52 63270.61 65825.85 132548.52 175931.33 98240.94 142887.2 41230.61 41853.92 96874.27 29786.45 44647.05 43947.52 58446.2 82087.82 53595.47 85172.97 114692.41 64620.46 54370.57 70794.62 46712.14 50447.25 121944.78 147113.22 47969.86 87863.01 57838.36 120526.01 59035.45 44127.72 71298.98 63905.77 62058.61 32016.73 66568.79 74998.34 48006.47 85656.9 85361.06 239299.61 63468.02 66491.02 47971.34 60140.84 134663.78 149434.02 135019.88 78773.71 47376.9 99992.19 95681.04 56179.98 82906.31 39031.36 102656.01 40022.71 Mannitol 350579.53 303512.47 1631001.5 6900225.5 687034.69 521444.5 817834.06 667352.56 641343.81 858980.19 774434 444949.41 603842.56 374095.5 995824.5 365630.91 622544.25 189330.67 258605.75 14211407 5695686.5 498254.84 493211.09 331065.91 503896.5 623806.94 1620637.38 373793.12 502876.22 431056.53 446032.03 799857.56 1032758.31 8616874 877674.56 368594.09 924622.06 418509.75 385343.09 397821.88 342602.91 513473.97 283493.22 447624.66 24108264 546440.5 - 422449.84 456336.03 375634.09 548318.5 870597.31 547682.25 2879785 835984.56 659005.94 376659.66 594882.56 410433.66 321629.84 408800.66 479738.66 406838.91 459032.59 614775.44 948440.31 445285.25 411081.78 666017.88 419117.5 427221.09 415964.34 386459.03 599150.88 1082945.88 1970422.5 644844 2316413 3771877.25 328469.72 432518.97 388491.28 525005.31 488822.25 604412.06 1388469.38 270240.12 348066.09 425112.72 400166.88 389757.5 667258.69 534251.81 361674.03 1017756.69 306180.62 679077.56 1516606 1364725.38 1973422.62 1388337 1718701 2399214.25 746558.19 356054.09 383428.25 392589.47 616045.81 541731.75 252549.55 418988.78 D-Ribose 689984 598249.88 616624.44 630909.69 397001.66 665825.94 811703.25 776374.31 730352.44 806653.56 724937.25 701915.69 461634.59 712564.69 667663.56 589868.75 633001.94 381402.47 497824.25 634659.19 468133 709221.19 702451 751467.69 706398.75 577560.12 422702.09 488221.59 673721.19 553634.56 635290.06 656071.94 769496.31 544217.81 588893.25 462949.75 590424.25 636256 525867.12 586316.44 756103.81 693846.69 620952.56 465003.91 532619.31 695710.94 - 742116.56 891502.5 468806.72 870583.44 557418.69 650966.81 832305.94 814492.69 839164.94 790990.81 556475.44 494306.09 753593.19 665248.25 756491.44 647301.19 648511 532588.75 634478.75 573096.31 494131.12 573089 442923.75 714977.31 1126651.12 636613.06 628139.56 698324.06 534358 509948.62 604345.94 461025.41 719220.06 636390.44 573053.94 690205.69 633084.06 633012.81 578414.25 512694.75 643357.19 624313.19 433620.91 718718.31 489992.34 937888.31 574016.56 800346.31 419878.75 765780 609433 377105.75 1130441.25 505732.5 807368.06 860232.69 598802.19 591500.81 333431.25 448684.28 558301.19 824413.31 494755.09 553858.06 D-Rhamnose 1690499.38 1158951.12 1730893.12 2237168.75 2827345 2582064.25 3301437.25 2018382.38 2443741.25 3655007 2182123.75 2403933.25 1778015 2745531 1486868.5 1411879.88 4207212.5 506468.66 1319166.88 3065290.25 2077553.38 3289997.25 3125166.25 1002082.56 905584.75 630055.56 1249017.38 659873.81 1063651.5 2225326.25 1964127.38 2943542.75 1231156.25 1703050.5 3550722 2276735.5 2147689.75 1917601.5 1962060.12 1989567.62 2598702.25 2558112.75 1742227.12 2145191.5 1951223.62 1275510.12 - 1672632.38 2108751.75 1596379.12 2476655 2651206.75 2548015.25 2547716.75 2135751.75 2443778.25 2072179.38 2624708.75 2684120.75 2761043.75 3169833 1748529.5 2494203.75 2576785.25 1170421.62 1878739 2965673.75 1413153.12 1768338.12 2379249.25 2048245.38 3980818.75 4448549 2013968 1441053.38 2816926.25 1979228.62 2962686.75 2140633.75 2670435 4172074 1743332.88 3248248 1393163.5 1657291.5 1505799.5 1614768.38 3207955.75 2406965.75 2110816.25 2039896 1973198 2200897.75 4193970 3098992 1554464 1275163 628451.94 1202408.62 227068.98 681414.81 788361.25 449982.84 1728626 1045916.31 2113788 1757321.88 1810988 2009921.62 1440509.5 879900 Citrate 16889816 10918715 11465141 12388944 11201341 8892731 10066809 9999455 15196781 11763293 9156897 8179426 8411703 9548741 8439865 9984954 11838471 7120901.5 9756465 9826582 9452966 12460108 12095640 13517760 12011127 16290225 16751509 11366063 13864281 12750475 11406952 10594136 9862316 9590387 10746569 7751561.5 9805828 9357707 14662203 13729508 10195696 12488675 7082604.5 8131422 10535621 10301771 - 9232000 15021783 16133200 10816984 12456056 8637644 8118214.5 11264475 7377555.5 8823115 8517012 7895206.5 11002713 13693652 13952008 12375661 14832043 10660089 10015725 9451855 11286920 6931142.5 11603595 14001580 12408985 11411491 12622188 10688387 8738431 12102493 12727863 10655303 7477896 8690234 15879035 12803729 13504037 10613915 14443923 15199121 14172156 9496048 13131445 10803825 8843515 11942533 9587743 8873392 7313533.5 7684066.5 9409571 9821605 7573401.5 11979692 15095903 15264499 9772547 7272459.5 8824277 9843976 8017124.5 10012012 16951118 9688308 2-Oxoglutaramate 21012.57 32134.41 33003.45 24383.73 32105.38 25973.13 34509.75 29264.12 21953.83 32322.39 32089.95 25983.41 72570.54 39073 18592.04 8090.93 63280.4 23793.77 22376.23 47799.55 21210.45 29333.58 26519.17 21447.95 25389.97 28284.25 57086.36 43213.59 26212.44 30126.83 11055.75 18052.06 52502.02 29790.37 74670.43 33176.43 34734.2 69126.39 31033.33 35667.57 38808.15 29955.4 18683.34 25798.67 24643.48 15338.69 - 27878.79 31780.47 51095.81 40341.87 23844.86 31419.3 35472.24 23268.4 25870.01 16678.32 19155.82 30380.41 32631.33 47165.8 41547.3 40019.89 15110.27 26305.94 33502.69 41385.21 23715.11 15274.07 17574.29 14978.09 20875.47 37882.62 9446.63 44079.03 25161.41 32147.16 29198.99 51213.57 21843.81 45632.64 40306.99 21225.39 45466.25 39070.49 31877.18 18020.58 39566.48 56086 11964.25 35381.14 29542.88 33056.09 29229.16 31195.66 40045.14 19834.77 26313.05 35141.33 34520.05 24663.39 14988.38 17579.28 36823.49 19872.22 25446.95 16494.57 27471.3 26848.66 20335.59 23336.37 Succinate 70094.01 47269.8 98865.8 98715.41 83760.97 66902.73 86363.49 124197.06 92802.12 69512.12 85673.85 37464.02 67596.3 89521.84 63460.71 69630.05 189795.19 80626.51 108051.75 70806.55 63136.17 64595.09 89484.55 84130.59 74867.88 120479.62 62559.91 79064.34 117692.82 81668.05 56252.45 70011.04 108162.09 79499.91 169159.86 96683.35 158919.09 83281.28 160443.67 117536.9 119362.16 126068.72 79796.05 72311.02 98492.68 50816.47 - 128723.06 115764.62 87333.8 69359.7 94910.25 67764.14 132219.92 129961.45 107984.73 87717.82 88900.38 89705.21 96904.2 108517.09 86000.19 88287.48 129492.57 72004.74 116687 120903.56 69835.3 87581.85 93631.18 83268.54 66014.35 101045 136812.77 82407.13 82718.7 88173.07 119867.71 118379.12 84640.23 93346.75 116278.8 106636.59 129005.29 113655.02 98277.94 85796.35 138619.02 108548.38 91701.16 84231.8 45721.43 63756.97 71513.8 84923.69 70158.47 59383.48 87617.59 75997.91 132554.64 135265.7 67720.52 112531.19 100067.06 66227.48 97879.4 131743.8 88850.19 68557.48 68399.29 94323.46 Malate 345607.22 199621.23 299646.88 231480.95 342428.53 170471.42 363102.16 390467.47 383649.25 545369.31 278475.97 335829.88 499887.62 181690.73 263418.62 255640.39 347742.66 173719 253525.7 227365.17 214842.45 498760.25 465291.62 611695.12 339270.12 842817.25 764059.31 226652.86 348726.78 311136.78 253270.73 237104.86 433019.03 279440.47 505144.41 287578.28 321053.72 363253.91 390877.16 446082.59 372472.88 331454.09 174021.77 131213.91 244310.5 223700.25 - 283056.09 410926.84 340637.28 275725.16 419284.84 277142.97 217067.55 314562.66 192552.2 164746.08 284977.59 385269.34 218009.2 246149.69 309764.72 304175.75 484899.97 211796.77 236318 320250.62 222163.12 224701.45 285817.62 275783.28 388124.25 288686.84 504524.41 350952.97 261733.86 529251.5 401371.38 510196.34 165209.12 356776.41 385509.66 353054.75 454846.09 242434.62 370755.28 392241.66 322739.75 354599.09 212738.33 221593.25 166578.14 231820.25 191247.52 466368.91 178491.3 285470.09 334880.78 306953.81 373666.47 429713.41 887480.69 839753.31 212631.25 246139.42 190574.33 499115.34 278447.78 240608.42 299799.22 240526.73 2-Hydroxyglutarate/Citramalate 121577.5 67333.44 210024.55 195906.95 147045.25 156793.36 100154.24 96393.56 132422.27 184907.98 133814.03 132862.48 131696.17 124432.85 126078.41 166284.92 179490.8 88879.06 154169.53 154742.42 164951.83 106535.84 162590.73 244250.75 179145.98 230941.7 119191.27 117069.02 156463.7 166700.08 183925.92 109140.13 186190.2 178972.64 198528.02 140787.52 119651.99 136515.55 92383.22 115375.96 239653.64 259095.48 172366.86 171683.14 139993.7 53705.23 - 109452.45 156652.77 134484.77 138509.7 147101.78 146145.11 152548.89 168379.25 135336.45 140959.91 60661.61 72147.59 117181.27 101876.16 100658.56 116555.9 119625.38 142717.08 163225.62 231454.5 146360.44 148003.8 153857.92 202793.25 246799.8 216046.67 156456.23 207037.42 201071.61 189279.48 189534 235009.81 160310.7 252447.55 183877.39 160098.67 182066.73 178761.33 168289.55 269550.31 212988.69 174837.88 234532.27 219864.14 107629.28 114634.12 128069.34 100822.09 179712.44 218543.55 134649.88 117570.54 218968.77 278965.88 89386.48 81739.84 210378.25 149435.27 57996.23 183813.12 81772.9 144976.8 136492.22 159422.88 alpha-D-Ribose 1-phosphate 25391.67 23284.74 21587.39 19936.12 33412.16 38424.72 46748.91 79920.12 39227.04 30678.67 27707.11 41625.26 29864.62 42561.36 25257.99 27428.29 33569.37 54969.04 46613.17 50410.08 42863.46 23085.8 29677.76 57081.11 34369.69 27934.84 49804.01 44086.57 44518.89 67011.63 61649.06 61489.53 73889.66 74381.76 48179.17 31792.53 42152.59 61998.29 59100.06 45073.12 45197.82 26872.9 19265.9 27727.59 43983.3 24725.99 - 50083.42 28341.81 28652.44 23132.54 45706.89 24757.55 54168.73 88670.53 26280.37 21211.12 23733.27 35587.85 24596.4 33448.86 49195.3 56829.09 13173.05 35162.71 42746.18 27213.84 27464.23 15258.2 27034.74 30622.61 35277.77 54495.64 32928.39 52639.44 22222.08 21940.9 28431.46 51723.76 16468.9 29370.07 37837.11 39195.08 19836.49 28347.93 44586.08 42708.96 20333.42 20173.16 22740.75 41170.69 25606.82 31532.5 27265.68 46851.55 21198.89 44135.76 30364.87 35004.07 77920.38 148867.52 27734.42 32161.42 37397.22 27334.86 36338.24 30768.77 26061.6 49528.14 35001.88 11685.37 5-Oxoproline 510810.41 405735.12 547988.75 580907.31 340331.03 469880.41 499738.5 456218.25 442221.62 579464.56 586083.56 267617.59 854130.75 847781.69 854304.31 753441.5 756077.75 455863.72 556638.56 566915.38 391193.25 642276.44 749602.75 793639 491793.53 621308.56 592980.06 610057 479338.78 785498.69 785396.94 840680.69 795327.25 527563.88 759928.69 460003.66 438510.03 507012.78 615747.44 479620.12 854483.81 923849.31 404582.91 259867.95 472283.22 789872.25 - 247859.3 389562 421295.97 520317.66 509015 454592 353002.75 536583.5 457927.91 347836.28 554949.94 506941 295032.59 310192.28 370143.53 377995.5 1288924.75 665025.75 830392.69 686592.75 600603.38 334432.41 601981.94 456376.97 516994.84 682248.81 713662 589450.69 575534.88 491906.28 626420.75 711033.94 429061.25 628253.06 656109.19 533610.56 1010791.81 582924.69 517243.91 717719.56 543923.75 680055 692530.38 477994.66 450048.66 969794.75 802968 704981.25 680962 394777.84 442742.03 722521 259011.52 469430.09 660248.94 814074.25 629438 610762.06 421737 804143.69 291014.34 669555.56 413749.09 575667.69 S-Glutathionyl-L-cysteine 37828.35 54322.42 69629.99 72133.34 56662.76 49373.23 30244.37 39845.15 25922.26 23081.85 34519.11 14847.89 65324.36 36313.95 39307.11 31934.63 50627.43 65615.59 69878.33 21234.41 27691.1 14836.44 37172.38 27479.04 14611.61 60596.11 61857.06 26783.95 35145.45 26931.17 36678.2 39046.5 23454.72 56288.2 38704.34 46375.16 31181.61 59403.28 44916.72 41415.11 49052.46 80205.55 23159.19 17858.99 56961.92 24924.05 - 20622.15 24995.43 37132.32 31981.81 29046.59 39640.59 4790.61 14078.14 44928.88 44923.24 21192.21 22975.54 16410.77 47212.14 23194.43 41272.11 7509.15 76484.5 78369.69 30610.46 16915.94 2557.22 69602.27 62939.9 29468.06 26318.53 50177.36 54472.62 41100.75 59455.39 16371.84 7670.53 26106.87 52253.59 22320.79 54835.17 69792.3 68279.24 39761.79 79343.58 22400.88 34696.17 43408.05 37727.14 5764.74 5311.97 56090.73 18640.74 44303.82 43894.14 54316.53 63095.42 5982.14 8715.59 2933.04 2327.31 21726.9 53364.95 11362.32 55770.36 12572.38 1737.65 23713.02 1063.15 Dehydroascorbate 686628.31 450565.97 1800767.38 1407678.38 713700 453269.22 629031.94 826496.94 639651.88 671262.19 963715.31 489023.91 1155407.88 523511.72 692986.69 705380.5 1106547.88 988559.31 1947212.62 1274857 961104.94 921714.25 868679 842256.94 932178.94 1120000.75 978981.69 648532.44 1142405.5 1275104.12 716533.44 775341.31 861599.69 879705.25 965469.19 530490.75 531211.62 453339.5 868477 524203.03 895819.19 729783.5 389424.25 556641.62 797633.5 490352.41 - 505989.66 893410.19 939425.19 797248 646029.69 740679.81 1182930.88 641987.44 1443039.38 915712.5 487964.5 562285.5 1081681.38 1331276.75 755915.69 632582.38 708257.19 820516.69 1287422.62 986259 564885.19 453702.53 837639.5 726519.06 927513.69 1247864.5 661392.94 685252.75 748734 849484.56 692268.06 1115998.12 510322.09 888067.75 580810.38 672056.31 1084291.88 835177.25 844075.75 659303.19 927339.31 768873.75 865570.19 1099342.12 432047.25 496929.91 579404.5 435494 1063731.75 2044149.62 538591 693378 586256.5 839362.5 590919.25 734030.31 492150.97 758947.81 440380.09 589415.25 458036.25 832962.69 671389.69 425143.22 gamma-L-Glutamyl-D-alanine 20796.5 27078.6 22271.4 28446.95 35314.91 29295.73 34664.54 20036.79 22893.78 29991.65 36942.86 20580.56 61001.17 24569.38 29252.88 22122.39 43052.34 17410.21 11672 16793.75 25011.09 27743.18 22100.98 23194.25 35531.87 41985.69 41031.78 27803.34 31231.7 17022.91 19257.68 22003.91 51503.44 16595.12 17058.9 29214.37 22814.51 19250.06 26712.66 27583.69 20804.91 45947.66 14681.3 21198.19 20106.26 27068.73 - 19576.37 29132.12 31231.22 26955.2 37970.44 32349.61 12045.53 15069.86 19254.15 18369.2 35543.09 15970.45 17052.41 26531 18266.75 19224.19 33622.3 31958.02 35267 40572.12 14497.63 22873.67 28983.64 21889.32 17788.04 22632.76 31591.9 21707.64 21460.9 27011.15 25010.88 14772.68 31869.88 37065.91 16807.92 24146.38 16915.91 27991.35 25132.91 24960.86 35635.64 18556.23 21876.55 21623.36 19540.32 38981.55 31021.41 44327.73 29779.82 38061.66 16185.68 16648.39 20520.62 21374.79 42182.21 26518.86 9135.5 35119.79 32343.76 26229.5 30986.92 47334.18 17995.43 25152.86 (5-L-Glutamyl)-L-glutamine 118198.26 134780.91 256359.14 228384.69 176205.11 211477.58 167981.78 139698.5 180062.45 196792.12 144869.7 126855.79 174153.39 173637.86 254931.12 258698.12 297201.16 203994.11 225572.83 163905.11 205030.2 165854.92 235991.2 202774.8 147219.03 244559.23 234836.83 208644.45 224688.56 183615.36 179166.64 206501.2 309772.91 223258.25 247672.67 245856.39 149883.98 162948.64 191891.39 203186.5 218845.3 285683.59 129228.77 165730.3 305651.41 184826.2 - 162324.56 142116.81 89572.62 153001.83 329846.91 204619.77 204473.38 192769.52 110621.16 186988.08 135275.5 174322.67 168068.36 182929.33 182105.67 205218.75 218382.14 257381.19 284667.12 294483.03 144960.36 121192.04 310782.41 211762.12 275698.88 268510.56 216960.58 233108.38 213150.89 275476.88 301407.53 199962.61 184735.2 253099.5 236520.89 231822.3 260825.5 242623.89 226071.58 225196.38 261232.38 352763.97 212850.05 182767.27 94052.1 166872.53 257930.83 248112 198592.3 249834.92 139353.17 257376.7 65973.76 181714.44 184733.92 157047.7 146957.62 232002.33 209633.94 274768.03 217872.5 289496.78 170279.33 115462.12 Tetrahydrofolate 21125.88 35752.42 31597.87 39643.98 29697.97 32949.58 33761.84 45826.45 24196.58 37312.94 30292.36 41711.17 52207.39 50055.75 50681.52 62881.05 51182.61 158903.52 194758.81 35360.71 66684.16 42547.97 43768 46146.67 52872.77 44977.47 39879.91 41294.98 30822.64 50544.53 76828.97 25390.9 37949.31 81178.8 30576.75 57507.64 25402.59 19982.09 23880.69 13869.15 25408.38 26933.04 16547.11 40271.88 82748.98 55027.2 - 40210.09 88473.68 28153.02 44374.76 52531.92 38859.43 33098.41 48594.5 41992.47 36751.68 19412.63 37255.73 46090.48 56167.01 92613.84 49293.81 42897.92 32415.23 26362.01 58441.47 31702.68 28433.8 31821.04 88361.24 146627.23 95401.15 62104.44 37892.02 65167 61147.31 25853.94 44554.64 38504.25 61576.78 35937.68 32704.97 30041.78 37863.74 24405.78 98637.38 44130.38 35630.39 32488.27 33055.42 44500.73 96401.88 60860.07 68306.06 44714.53 31050.46 14419 14021.66 55540.75 65361.68 61424.4 48869.99 21693.24 48363.72 34041.72 33450.04 53627.56 115909.81 78360.3 63849.03 1-4-beta-D-Xylan 752849.81 565271.44 568332.44 623018.25 403152.41 636001.25 730694.06 805059 716448.69 874184.69 654475.19 723303.25 475808.91 477819.41 605831.94 467872.12 595817.94 336401.97 511476.75 630772.94 528054.56 728736.44 618366.69 702679.5 753651.75 493444.03 442938.59 440813.75 696712.06 670388.19 634772.31 481377.75 442546.47 532917.31 600264.69 421567.91 510837.84 679667.06 452050.41 645598.12 790174 767688.69 629264.12 516062.97 508873.22 702367 - 736746.31 735805.25 419928.25 682757.12 558841.56 615925.94 791866.5 782523.5 839289.69 780563.81 583280.31 498080.12 592038.5 598138.69 891088 624622.81 688560.81 524157.47 500985.16 565085.19 467264.16 564374.06 471571.34 642085.62 1198651.38 535582 623148.25 632122.38 578601.69 529897 594564.19 493485.97 715878.75 698387.06 482881.28 707555.69 636636.19 594430.75 574133.88 466287.16 697526.62 558294.94 482070.78 683726.44 566278.31 836219.06 563949.06 757437.31 546458.81 572309.19 590876.69 357405.59 986461.5 460039.53 913109.81 795202.69 651735.69 612652.94 403812.41 473253.84 571511 746063.31 455820.22 502294.41 Glycolate 4264987.5 4076301.75 7377702 6812224 6436810 4560075.5 4855893.5 3778172 5814830.5 5656466.5 5942235.5 6129958.5 4407770 5254223.5 4732030 6165052 6307521.5 4410434 7634515.5 6135384 5529762 6006350 6125840.5 4407155.5 4725130.5 4913674 5395921.5 3610456.25 4959107.5 6464532.5 4634936.5 4592828.5 5500596 5752640 6895226 4231598.5 5975240.5 3510363.25 4527478.5 4900268.5 6731106 7404702 5375544 5382878.5 6364892.5 5591956 - 7215765.5 7019442 4595821.5 6526588 6334608 5464638.5 7806254.5 6901568.5 7132842.5 5605594.5 4798600.5 5212761.5 5882513.5 5968482.5 6402732.5 4652062.5 6517590.5 4976311.5 9771559 5577616 3441523 4340321 7363016.5 6675573.5 6333006.5 6201607.5 5372332.5 5235482 8241642.5 6855273.5 5802995.5 6213756.5 5168469.5 7330792.5 4101753 7366867.5 5198732.5 6205654.5 5825324.5 4749229.5 5859334 5459681.5 3262910 5048664 4831154 4586627 6758028.5 4723149 4470517 4631492.5 5295058 5843814 4823833.5 6459755.5 5255526.5 4720100.5 4511876 5950277.5 4571830.5 3639021.25 6908406.5 4783378.5 5151869 6540388.5 N-Acetylornithine 352620.38 110193.12 473787.78 458845.41 64353.11 77900.1 22227.96 27966.32 96815.56 73425.71 43094.36 53598.3 145413.98 57540.31 43414.27 86042.77 91275.23 375500.5 949777.19 441701.09 167485.48 80915.02 101761.44 94122.6 57043.61 244951.19 121361.77 129859.15 191716.7 67237.68 73893.27 69995.71 150515.08 74302.22 141449.25 114092.55 94443.25 115618.32 82088.74 51208.08 100000.2 17855.6 22422.04 17496.38 124028.52 72499.85 - 41978.2 209570.19 72547.48 360803.5 99980.23 202683.11 645787.69 28656.98 134772.56 125894.5 39070.26 88831.57 76204.56 67924.68 177531.64 50262.2 8137.48 66014.74 192573.39 134853.75 33493.59 37798.42 96046.88 349995.47 393798.25 278726.97 179938.2 132499.67 110748.21 52467.2 283111.94 275940.41 53379.75 109278.23 46457.25 111704.99 168786.55 92853.77 251887.55 145677.84 63011.66 31220.33 293545.34 258591.94 54721.61 95653.69 76149.59 68381.55 82528.93 67259.15 14794.65 95010.09 113717.9 30931.72 56688.17 25815.7 194930.69 89937 69440.62 65179.16 32722.27 87958.62 65181.56 89235.76 Pantothenol 50321.17 29861.2 12267.17 53746.34 36330.9 25578.49 81976.88 55437.36 36438.3 101357.01 302421.47 358377.41 122825.88 40026.13 43976.22 63212.51 73112.26 93195.04 56995.5 105527.15 221510.45 46078.04 75159.84 267812.72 210151.67 132205.58 151334.89 272637.78 194471.11 99458.52 94805.79 51447.79 45327.43 43674.39 80604.18 36645.36 122725.27 28358.12 10652.87 56328.36 76104.29 109416.16 21595.86 21746.56 37400.71 13568.66 - 28179.76 63949.28 165918.89 63268.12 54076.09 81077.76 44516.44 112252.05 27250.85 47416.61 50971.44 39948.78 45298.77 84057.13 22942.16 55545.11 15825.47 69530.62 69164.55 59447.68 35201.11 20787.71 40221.64 68503.63 45062.14 104209.4 42148.22 88548 0 25273.29 105053.3 151460.5 36593.86 74306.93 44792.48 40243.73 45221.12 70097.93 37434.98 43459.88 49472.69 24919.06 113769.01 180145.69 24674.15 19397.07 9801.52 19611.48 128919.85 305342.41 34558.19 66764 0 44152.21 18190.56 7793.83 77806.29 39180.33 12425.15 89492.34 27798.33 105798.69 40784.37 34957.35 3-Sulfocatechol 2542272.75 1812672 4738717 6772099.5 3776757.25 5335198.5 2594936.75 1830146.88 5493670 6208417.5 8539688 7922516 5024437.5 4837220.5 890640 9925285 9737247 1922017 5289276.5 1482916.62 1782858.62 1240746.88 827626.56 11160935 6676614 6324707.5 3448124 4028093 5547010 5799893.5 11116649 15679011 17278432 20668868 9436641 6888793.5 5836218.5 13709211 1470179 1116586.88 13234333 5947568 484536.72 513533.28 5053790.5 3235801.25 - 928919.25 2976573.75 659420.19 1297198.12 9261269 10522436 2432370.75 857818.56 83092.02 209476.88 6481242.5 5842738.5 7714793.5 4144704 941195 760539.19 13364755 13713739 28297166 1547158.62 5140246 2012999.38 9310283 12474237 11036676 10456125 799952 1364302.38 5307240 3400827.25 5236164.5 8154601.5 584747.19 1385629.88 2768855.25 15102609 9791964 1887537.62 1084417.38 1861355.38 1219956.88 1107155.88 1723672.5 12231712 395494.91 2283041.25 486609.34 977921.69 3759297.25 5128811 1769616.12 6494582.5 2490036.75 15439656 5190580 3238302 2771498.25 1979683.12 1856302.12 2176341 3438757 4332086.5 4003222 2507264.5 (R)-S-Lactoylglutathione 8989.71 23451.01 41536.44 11016.77 11010.31 26441.55 28969.47 35198.7 32647.35 25148.95 44785.03 47351.93 34262.43 33870.95 29630.46 28874.91 4859.61 34398.44 14708.65 72332.31 28333.89 6231.26 3502.75 45814.8 31409.53 19393.78 12148.25 12638.65 15149.61 12225.53 15843.39 24504.23 9173.28 19524.01 50935.86 0 35316.38 59658.36 0 32153.52 0 9632.16 37856.18 55423.84 46640.18 52080.27 - 11176.65 2385.75 96281.12 38881.34 24576.97 6237.51 2880.54 0 58550.92 11052.65 12536.54 17702.68 34957.64 33051.85 10673.68 19237.94 0 9404.6 6349.08 58743.06 18402.15 37785.72 50456.07 5679.23 43107.87 34737.36 13777.83 6111.2 47202.22 4879.02 35451.13 56189.56 58576.07 38875.38 25435.07 57524.07 58456.54 14432.11 17411.84 30023.7 43107.7 22700.44 9823.13 10257.5 50834.82 48663.93 24551.75 35825.15 1373.46 0 60474.24 87634.07 18597.39 21085.07 13034.45 6008.11 0 9223.01 50221.73 0 80515.94 21312.67 38443.28 73914.63 5-Hydroxyindoleacetate 37098.66 29608.97 19313.47 63432.21 45299.99 29167.79 46736.32 61547.37 50452.47 53020.33 44945.22 56012.11 56238.21 46556.34 15415.29 20250 33864.77 18672.54 31319.45 53443.61 21393.8 34615.48 9139.94 43673.13 31100.71 32560.12 36282.81 33995.29 26196.73 37528.29 26444.03 29100.62 53687.07 46667.31 49630.28 31273.44 55593.2 74285.03 85580.77 54262.18 42895.31 74386.48 26543.74 27473.04 41074.66 42392.08 - 19062.98 52808.14 42689.08 39121.91 43463.24 50479.96 48247.5 42529.53 47656.14 35662.29 55225.26 59332.61 57143.39 65495.99 49390.7 148559.14 19088.2 22796.94 58759.38 27305.86 10062.41 15858.23 59717.65 36604.98 60784.33 84996.75 58128.12 36348.36 42748.9 39493.86 50276.55 57361.24 14633.4 55532.9 45564.64 71695.48 37024.52 34076.23 31747.19 22278.41 44872.06 31976.29 25320.6 41943.9 23519.22 33094.62 71786.4 61696.59 12036.02 24425.56 30494.79 31210.29 63658.82 43779.14 0 14450.45 65415.15 30818.94 46505.45 33069.51 50706.49 17013.37 45318.2 42330.43 Glycerol 3-phosphate 35849.84 35385.15 56792.88 66980.95 47616.56 70921.52 35911.04 39972.36 28046.95 31382.28 47465.71 47133.72 54193.4 65588.91 37034.42 36830 61178.8 30382.27 51386.43 11654.29 29866.35 28275.63 47031.14 44244.05 32786.32 45515.31 64189.75 30506.86 61552.83 29767.99 26296.33 58652.88 45357.48 38553.92 72256.41 60386.48 39034.26 58846.43 64473.42 69207.2 27700.26 37622.7 18490.77 36765.95 26191.63 48065.86 - 23958.72 19042.06 32707.56 43345 93686.54 61885.43 27291.82 41249.08 38542.45 26613.57 33940.03 26056.63 35268.49 53770.57 30555.14 42234.33 35982.51 156887.56 74772.58 57364.78 41433.5 45250 46566.07 79325.97 55879.21 56534.06 50479.66 64798.73 49694.67 64015.5 39813.63 53500.39 28119.82 51974.74 62763.65 54141.91 40106.47 61450.7 39221.48 46789.7 43726.44 52648.85 69130.28 50146.35 52443.74 63068.56 61251.58 71997.02 35022.87 33456.08 40784.45 44568.97 53164.7 30634.35 39092.49 42332.25 30781.22 45352.47 48743.25 61588.11 61035.32 39631.82 31361.53 57005.08 Ethanolamine phosphate 28201.13 39202.11 88989.41 97615.8 40281.8 48408.92 54492.82 23741.34 47709.11 57477.46 37644.28 43574.26 115248.79 92590.96 77020.04 68706.66 77383.41 72495.59 64544.69 63205.95 38717.25 93487.52 77836.62 65835.55 39745.89 61970.53 53241.83 56515.14 41870.46 64651.78 92273.84 98265.16 81701.15 64434.54 86592.61 39883.98 65670.1 36629.2 77704.73 58426.49 72175.38 80738.8 32635.17 52250.67 116622.05 43535.11 - 72622.72 33505.15 87901.47 106271.54 83737.35 38022.92 54489.55 46526.94 94287.73 17388.26 53621.09 37118.24 51519.46 63572.12 65278.69 81147.96 90191.06 135460.25 146811.44 179458.94 33517.82 34180.68 87970.9 65665.59 54817.39 88157.37 66924.51 67901.82 68149.1 60066.66 55227.12 50910.41 30084.24 31535.98 86011.27 52395.97 199335.33 76980.39 44311.61 56668.19 85657.07 52891.95 81063.34 72055.41 65529.04 67104.89 99741.12 117762.28 62574.5 23253.88 137881.23 116323.85 43212.08 41264.17 44304.16 78109.01 41323.65 43534.32 60313.82 46708.34 84076.45 61750.19 68685.38 68477.79 Sphingosine 1-phosphate 271416.09 242611.75 181709.8 278612.97 112838.25 114125.15 128556.43 164824.25 160569.39 138138.73 237231.67 242368.33 160574.8 256397.98 309067.94 319394.84 170308.05 229981.58 308896.09 156660.92 124635.96 296913.03 247631.81 193779.44 176316.77 275416.59 191719.14 149348.83 324941.72 273125.59 173407.44 198729.2 441412.66 304622.19 458425.84 152281.06 254088.05 197943.27 159119.5 126152.75 443689.25 314056.69 171430.34 276874.12 149698.16 316644.78 - 181122.36 171313.75 214645.67 241066.08 166563.39 128661.82 143993.89 168077.92 231066.36 310834.97 143515.42 243986.48 226880.58 256268.38 156489.86 224115.05 278761.84 268429.97 475462 332411.28 281439.5 125325.43 414816.25 192789.83 155527.23 460121.09 401432.34 167806.52 138421.61 213753.31 125165.1 132930.73 389308.59 163352.66 219716.75 253655.06 162502.3 191797.77 157352.12 195100 183249.48 377953.84 172456.08 236263.7 151408.5 200300.83 476039.59 283512.62 331473.25 443206.16 143389.81 158078.3 124887.15 393679.91 160652.17 296769.62 312335.62 167933.62 143866.28 252189.64 155646.7 164569.52 145991.02 189674.55 Sphinganine 1-phosphate 87818.09 100522.06 59980.08 96691.96 42165.76 53886.71 73028.03 90470.2 80954.79 61523.95 118758.72 83029.81 61755.93 45108.39 68829.67 95041.76 60763.86 63796.46 81100.95 84647.23 75874.51 64098.75 58352.86 137310.45 42642.11 84142.5 79005.41 53382.54 98471.76 64562.74 101686.84 87860.91 46348.6 100051.26 76951.51 42789.26 81990.08 103870.43 58112.06 68113.28 89712.09 76783.79 58165.3 57804.86 85418.3 85406.52 - 72621.37 77785.27 70050.52 44538.32 54528.73 67375.96 65909.29 92726.03 54459 64901.44 69246.09 63080.03 52725.15 44227.32 84238.79 105047.88 97925.44 70615.92 58155.04 81828.95 51151.77 32845.33 72624.13 175794.06 82664.23 80724.99 69934.23 78476.57 57108.09 67606.62 103266.06 40492.75 53110.11 51233.58 120354.15 61331.14 104147.77 51351.19 74808.29 52025.72 72486.2 63190.83 196829.17 79622.48 90306.54 102481.69 50607.57 45193.3 50804.29 42594.61 82279.51 107298.7 41103.29 61932.66 69152.47 64583.36 149386.36 57323.75 137554.92 77636.51 72043.22 86135.9 80986.23 71658.91 Heptanoic acid 42235.79 63986.06 73430.65 105067.71 53866.43 68808.34 81035.73 51939.03 48684.88 72473.72 44931.69 41877.87 70237.6 54107.89 64152.8 73469.02 53810.94 51674.05 55269.05 59701.64 49870.57 50578.54 86240.84 65896.43 47533.56 50188.03 68528.62 44928.12 51274.61 66754.68 45913.31 55184.84 63773.51 74398.38 68221.38 44775.23 49553.86 49904.95 50235.67 49039.52 80384.59 65436.46 49246.18 65834.46 63395.86 45039.04 - 62919.48 41711.45 43377.18 81490.51 67760.87 42109.32 72303.57 62864.19 68458.9 52135.98 45848.43 65468.51 40252.85 64646.84 39989.67 56597.32 80196.31 72305.91 92842.23 47551.8 45221.57 54819.93 53476.3 83778.14 79997.5 79435.02 61130.91 59409.03 71164.01 62615.36 80375.73 58676.91 54591.57 65029.66 65873.68 75928.52 45720.23 43354.01 53342.46 62014.82 55512.96 45891.04 72616.68 47663.59 44003.8 69901.73 47741.77 55154.22 55390.8 44647.01 65651.09 67320.93 41685.22 50738.81 53344.34 55697.92 50474.44 71919.23 57490.5 54434.91 47007.39 64347.07 47397.55 64973.21 Octanoic acid (caprylate) 457133.97 325357.66 647989.19 1195484 536050.19 1556281 687054.81 387828.5 833720.69 394649.66 621749.19 4436640.5 325304.91 393770 782577.19 972523.31 653656.69 732240 600230.56 1582782.5 930723.5 640266.06 479756.75 2313395 500445.59 431642.41 5147500 392286.91 619483.25 439187.03 899175.81 3142638.75 885966.81 804725.5 1126644.38 632305.56 781257.81 603529.56 350526.38 430588.62 1135646.38 774135.44 269234.41 762387.31 2734813.25 1023750.25 - 2339041.5 437839.66 2937838.75 428092.53 2056841.5 455963.88 470012.53 493669.53 544685.31 353834.47 1614956.62 644366.56 676555.19 592775.19 523967.41 1150729.88 1055486.5 723750.19 1298642.25 2060628.5 626128.44 656882.31 351215.97 637478.44 2496837.75 721569.19 518564.5 1765718 946640.5 474203.75 1764362.62 1000155.81 659830.75 362289.47 664364.25 729206.69 1091272.12 651794.5 2637281.25 390969.16 953033.5 356951.41 209560.12 253557.38 370589.66 905789.5 790590.19 590237.38 1442103.12 215889.67 688800.81 813827.06 671311.75 426165.5 556088.44 622102.94 284610.84 521084.12 606327.94 371812.72 806170.81 1156414.38 690881 521070.75 Decanoic acid (caprate) 3595286.75 2746869.75 4729151.5 14196796 4266534 16389700 6147973.5 3241270.75 7968898.5 3067584 3260838.75 20423086 2532938 2288574.25 3053558 5848310.5 3748329.75 3664518 3312997 11752483 8343890.5 2958624.75 1889164.5 9015793 1986307.88 2748971.75 9200127 2287026.25 3093795 5270393.5 9792489 27044162 6897250 5936300.5 10012000 3953948.75 6017509.5 7787130.5 4101906 4789094 17821796 5556542.5 1449444 6905280 16795970 8693715 - 4911009.5 3511785 9705381 3469974.75 20692554 7146004.5 2099415.75 7534224 2083207 3795976.25 5226709 7510763.5 2956956 2561351 2214869.25 10844461 10464941 7328075.5 10900204 15394636 6127870 6244644 2007008.5 5139877.5 13723343 5047212 3841928 4407330 6363391.5 3236609 10254559 3031646.75 4811440.5 2320985.25 5563431.5 4606141.5 6225181.5 5766122 20913338 1612273.62 3598623.75 3906183.75 1863921 2197562.75 4158008 8648601 3526550.75 1541362.12 6908786 1056488.12 5450399 7205581.5 5718168 2367567.5 4449829 5409400.5 3156331.75 1241295.12 4877030 3264941 3924576.25 8019218 4921872.5 3894718 Dodecanoic acid (lauric acid) 14874563 7602698.5 8844033 13482131 2741415.25 10957028 10081733 14669700 133376392 6953581.5 19683562 45593744 4155668 3419492.75 5453877.5 18657534 13631961 6457458 13471387 55712524 23464322 5327513.5 2639668.75 11006967 4218569.5 8676552 6450739.5 2996401.75 6200676 24013758 40905792 22037858 14804577 11656201 20971138 8120908.5 9356788 16302725 4280654 8256817.5 19751182 9332533 1552202 5231909.5 14520691 79039832 - 3849780 12962192 26925880 4727687.5 18612942 9647357 5749576 11667880 2827541.25 7809734.5 28567146 52444672 2462536 2401296.5 3116273.25 5542687.5 15286265 6710932 6523802.5 17542982 5402057.5 5201820.5 11476332 29861462 10339997 6647654 15048967 5942800 4231875 10628341 11899060 4169742 5556352 4925441.5 11607136 4800484.5 4813704 9121131 16221696 2468127 13998080 10769661 4399973.5 3965707.75 7850664 16727891 2533178 1911958.12 5225081 1644523.62 8611671 12872239 5482484 6574889.5 7692483.5 9427748 6875372 2923520 7766864.5 8778588 8603317 10929003 17174792 24603014 Tetradecanoic acid (myristic acid) 20416916 25335534 18278474 35140860 4724499.5 18969352 22539414 26235256 69891576 27194216 30527814 54065196 11346345 7116613.5 12381173 29988424 27827966 13994893 16130193 33162534 21269150 10175179 8706042 10037396 7623398.5 17420744 15071489 5759365.5 15437196 46886220 44688536 38843780 17573932 21744786 42806644 10128783 36345284 71323032 22109994 35939156 40965372 27815538 3938270.75 12417043 22839526 34473028 - 15444044 21697074 18081132 10682317 35535980 25649048 32557280 30275424 5964866 18605642 25628406 28856352 6323574.5 4632013 11184299 21482846 49094660 14703776 18046806 43585632 12788771 13106839 17699926 48572780 24957146 31913682 28898922 10877139 12457367 25308702 27086410 8148246 12892736 9346951 34670956 10779817 11851172 20198138 21269242 6317564.5 11149621 30850826 20900200 17979858 28854408 33482502 9653609 6301733.5 18752870 4267055.5 18374302 23404298 10257053 19042466 40018528 24025216 21037354 8349638.5 44770940 22632198 15564573 24670202 18357032 19341570 Hexadecanoic acid (palmitic acid) 147962896 151522496 159358736 127756744 64509984 114833960 121281928 142652032 160107408 156673728 128122296 209797888 112790632 85802704 115478760 179875120 134897808 96186624 155752304 124661312 99406088 122453312 85823304 88255048 87946952 116253336 121786392 69916840 144758768 186197504 134780304 114519128 134713808 118583712 176581760 77480288 149563824 250811248 101769128 174243712 131031880 142570256 58389552 75324056 103823128 119974184 - 116629632 137040336 126912264 78612776 115777400 151954768 155179296 139925120 70460840 125611272 106238336 146237584 70480584 76370624 161866224 183509120 196527280 123776864 133426496 175869824 72045896 98570152 143905904 187206192 155975616 132434816 159270848 122455976 93922456 143222512 131379624 73088344 86085280 83310328 168437616 81004968 134576272 138944176 111432120 79273320 88994872 136249872 108250312 132470592 161873008 165987072 88955304 65281636 132377992 61340640 105441512 131640696 79115576 110912744 211757200 144367248 121666168 78091200 193608720 131319864 112785976 111170728 145795088 148005840 Octadecanoic acid (stearic acid) 72013000 71733432 48282528 76305992 25542256 34684460 60783648 64150468 64147516 59603084 76051512 80430696 46006828 26096502 63831084 65718096 46819956 49060976 57487548 56770732 53614688 59168092 37175888 53986960 28657242 53706980 46570304 43920908 59089852 56438000 61637612 60364160 32606430 70243560 53550868 26468432 64016980 85517144 50527740 63979964 67313720 49018688 24626758 40995404 53896172 57949228 - 49278892 60132644 45428556 28028232 33945744 44446684 48716772 62288960 36290656 44564332 55770640 63353836 30472326 28403104 66256180 64230624 91326824 52493660 47529812 68259080 21576066 38035680 44144620 59540076 52782516 62412976 69676552 47892508 38699076 58302944 69609464 29242134 40339756 27325350 74632200 48167820 58798988 45853172 48882148 30211898 31507798 48313740 60103508 46009728 66794052 72691448 43535624 20930586 29060944 25705630 49124412 74546208 24425734 44626492 69359048 45413920 46433172 34744304 56221956 62404212 39863280 60648624 74868040 67105024 Tetradecenoic acid (myristoleic acid) 3674676.75 4470841 3536735.75 5264343.5 1448905.5 8008612 3546432.75 5193726.5 11646160 3527284.75 5673537.5 10452724 1373309.38 833358.19 3057867 7067950.5 4936718 3219106 1815838.5 2973468 4004828 786517.75 537331.75 1580511.62 2145363.25 3371494 2672942 661159.81 2061621.62 13781765 12095620 6093860 3427795 4052556 9157229 1485012.38 12581153 21312952 2191519.75 7182374.5 7767025.5 6657898.5 257318.83 1140035 1852402.5 3427041 - 3629200.25 4302265.5 1511148.62 1512648.62 4725976.5 6072946 4460443 6519382 502677 6025920.5 4750449.5 4975822 665628.44 427829.91 4071083.75 2586905 8382389.5 1436717.62 1688744.12 6431902.5 1877006.38 1612905.38 2555909.75 4468660.5 3309239 4188807.25 3797116 1198977.12 1227940.62 5001539.5 3460734 571633.44 1789854.38 1246311.62 4870713.5 899464.75 4082116.75 2468226.25 2823869.25 551974.5 1829214.88 11435528 1940027.88 1893599.38 4085992.75 3917082.75 982110.19 368636.22 5404104.5 571783 1939750.38 2463742.75 1533981.62 3455939 6432460.5 3700741.75 6193030.5 956611.56 8689391 5111778.5 2341581 2422045 1573555.88 1091148.12 Hexadecenoic acid (Palmitoleic acid) 43920580 58453620 26407930 45099596 4574648 26758694 35044304 42035796 78852736 49699492 59720724 112842760 10632676 7663746.5 34645604 78050616 34267824 33576956 44449368 48493036 34521604 8588619 8597419 10543139 14282695 34456084 26886650 5227909.5 24515266 112332568 88620416 28189680 23679978 39471808 63113172 8789867 106541440 198894720 20709580 57061468 51752336 61808388 3345066 6108934 6587848 26000982 - 15054605 42065524 16230200 10888486 29139222 56924756 58587636 50548544 5548653 49675316 44128496 48750128 5376838.5 4961908.5 29815406 47219196 66388640 22512720 18689104 46470304 11484864 13309193 39579776 75141256 22000910 50151296 47126496 16376315 22324054 64256340 48556492 10651324 10809708 15922341 56836644 4585120.5 41436216 54632404 10968249 6798573.5 14690631 79922112 37814628 44391380 46125696 29790390 10971745 4327584.5 45197812 8327446 25534976 25929110 10520517 32808366 79979168 37628068 65863136 11052287 134747024 56914928 30013160 16230919 23964584 21648426 Octadecenoic acid (Oleic acid) 195588528 258020432 257071936 242012720 45311884 109633696 142449712 178173248 231877248 233584784 235904192 290528704 100218456 100694848 128242440 254160048 161052608 112848960 206216208 170687440 144147360 115644120 78929832 71506264 82231048 123794968 145489936 70049160 167098304 263582448 260601264 154701072 121216216 159763440 200020912 73071232 246139920 318819328 109189624 190091696 163173056 223233488 40564384 64281804 95750872 144224848 - 155993504 170623248 132441304 92564672 124715352 191655680 185187968 197435312 63669300 146908304 143508592 148870528 61949372 47776436 202952432 286840288 216305264 133110696 173658320 200092864 77314672 74073944 183762128 264859072 141431280 218117296 239252912 141387920 122927080 201993536 199386112 107854024 96297088 97161592 221921536 75425048 207236528 203418624 164306992 84738632 130609912 278391552 164072608 228490576 239104688 234576512 83780672 41143052 201605248 53055984 158641936 157774032 54882604 130613176 263652944 203417392 213587632 86262584 242220368 235793584 121989056 85798488 175033024 169483792 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) 180457488 150967984 178519584 171687440 60436800 83754496 116091688 171840432 232180784 210193616 169965232 252797312 83396016 78488616 101449600 205090192 112189544 97224352 190676528 176347536 114017400 130477632 61634412 45817868 41319012 100749272 87142656 67002208 130110592 162326960 206399872 82490744 101256664 99440552 155728000 58103748 187998928 227866560 65168768 123606712 148579856 146695216 23567446 44153860 109194584 135572112 - 139545136 174198416 103990848 71569864 159778832 128268760 148071344 157482608 34076140 120372328 108721952 111958912 42112064 30350000 317429920 265971984 243264080 124198408 144649712 182800256 39074524 57786700 175307280 254060240 223135344 213678224 170951792 151563440 81553384 210107392 171714080 75509832 76080384 67040912 166247504 40240324 210287616 192885328 118465056 69262056 96548312 147219456 159715440 212036144 232282096 223165696 81976312 37792636 114254112 42060996 105216704 146237408 42524916 125480416 242206784 152928256 167018288 69303792 231554192 168963440 120322792 88256416 146150704 115491392 a-Linolenic acid (Octadecatrienoic acid) 20208866 28718422 13338261 24655242 10719481 14253428 14494713 25961122 39617492 26956970 24107450 48685780 11138143 8317780 19002600 29333258 19077562 14228897 28856042 45109360 37400592 20759218 9252792 2745748.5 4319880 17962928 16949414 10719036 81076584 29508022 57373340 11662251 21674122 16116640 37393916 7663204.5 23071066 37998648 8646389 16538235 22687088 37210892 2210041 3952596 16442455 21738646 - 13325677 18076370 17936236 7940944.5 33454918 22429096 18575424 31503856 2443048 21312368 12101464 14160773 4349234 3440798.25 74212056 57303088 40716096 10924676 8832656 28272458 5433352 8684637 20842628 45517844 61378700 53552364 123823096 85242984 11643543 40044624 27971272 11861440 6741034 5951604.5 23579702 2639344.75 43353900 31861768 238488960 79429320 12207955 23435002 20540230 25111744 35958164 36914036 10069210 4521215 20103530 4046453.25 14368401 19707736 4415726.5 16910488 37577496 16623717 17801624 7708665.5 49221472 26190694 18505720 13306648 27176082 12311415 Arachidonic acid (Eicosatetraenoic acid) 9731056 16338480 7104405.5 8753657 6243769.5 9035847 9803037 11610568 20154330 14849625 17455684 19192528 8840734 6298945.5 7760399.5 21309750 6608649.5 12827249 16005747 11437224 8214436 6843962.5 5950997.5 5551810 6205250.5 12068669 11342129 4563363.5 9309767 22888314 18959434 6567929.5 7806256 8020529.5 7050828 3253205 17308334 28245398 9754081 14359661 13182252 12479017 6606037.5 7435518.5 6152084 7570153.5 - 14418733 8848111 10119143 4927481.5 8028840.5 9442339 19080288 12224771 3954765.25 7968454.5 8806312 10970851 5720927.5 4547117 24041606 23700624 24302710 8939519 14848557 12960872 4359870.5 6334957.5 9865065 23626682 11040047 17299778 10045960 9026345 7578402.5 13856247 13642581 7512663.5 7792070 9556981 26471888 5773311.5 14648693 12811947 3986684.75 4954643 10274906 20360312 10911915 11425321 19113332 17342974 9286958 5193138.5 7868448.5 4033399.75 7696646 8905102 6331536 11674073 17445604 14176099 18402096 7612307.5 33611512 21165126 9343838 6908553.5 11383536 17407818 Docosahexaenoic acid 7151265.5 8528243 14420155 14285872 3597454.25 6401236 5841708 6021137.5 11537713 6378820 7995917.5 10800251 7187220 5393706 7292701.5 12954592 9200848 60838612 43151504 7722912 3693489 4067396 2718873 4713897 4280528.5 16007848 12227569 3164036.25 8614077 13329944 8728636 8975791 7722130 8252938.5 4484488 1625799.38 9707170 11161705 3895410 7913417.5 6829679.5 5816408.5 3102532 2546973.25 5760600 3267740.75 - 5809586.5 5014182.5 5772393.5 3810763.75 4767319.5 6101792 9487016 5640512 2027065.62 7080938.5 4075877 4903393.5 3048445.75 2146226.25 10538800 6707826.5 11628275 6002406 5391882.5 15172141 3507585.25 3624889.75 16323724 20758918 30327750 26193902 12818069 7691396 33147970 13420167 14444328 5224920 2873422 3725555 11912776 1503417.62 16351785 18478908 5969848.5 8422451 7213984.5 11167249 13736759 14851000 15168277 7730297.5 2636954.25 807662.06 6214050 1875572.12 5620444.5 4824432 2669296.75 6163322.5 8555571 6958826 6617924 2613314.25 12310248 14320449 5305862.5 21440538 8837061 7554652 Dodecanedioic acid 524865.88 391241.34 401585.62 719796.75 512524.34 437241.53 376763.09 396817.84 435307.59 414650.91 558050.56 471111.62 354813.28 384554.41 323119.53 347975.5 519865.91 279093.91 356726.38 741400.5 371806.84 436193.88 380330.59 349255.72 330259.22 457227.09 259526.89 304862.28 469799.84 555344.06 489950.41 610594.19 423359.41 245738.23 467309.5 460468.03 354485.75 373597.03 379398.72 289709.03 499482.66 361035.34 270723.34 391157.66 385841.53 639013.75 - 289238.31 435375.09 430450.53 403364.5 565504.81 364295.97 334204.72 342246.47 496531.09 590857.56 578489.31 417518.41 377132.25 451490.78 762210 1070785.88 485781.84 464549.25 513794.09 252831.7 416533.41 458202.25 440495.88 455817.78 583134.75 593139.5 422502.38 233782.64 564062.75 550297 597901.12 415120.25 361840.16 448110.72 408206 566333.25 587623.62 576092.81 341328.88 446310.75 336943.84 284204.78 349219.59 396688.16 426873.88 403434.41 467663.66 348831.94 390572.59 502395.28 360638.53 526764.19 392799.88 475540.5 364767.62 288114.66 415440 278426.41 365623.91 257989.58 302171.22 288422.16 538446.94 427472.34 Eicosapentaenoic acid 898166.44 1013414.25 2572931.25 2206356 946830.31 1826028.12 1022643.44 893052.75 1280906.62 716032.94 1871241.38 3320451.25 1527386 1209629.25 1328110.38 2485158.25 2291298.25 17902752 16255037 1219093.12 865010 490162.62 337665.62 1299212.38 901935.56 4032737 1474134.5 634813.94 1856192.5 2834257.75 2225047 1631350.38 4074660 4576286 1115514.88 510325.84 2147568.25 2509341.75 777697.81 1178234.62 1380442.38 751571.25 458052.16 500033.66 773694.75 1101061.88 - 714042.25 615927.94 831175.5 578790.69 1411448.12 2004369.12 1589773.38 1287896.12 406675.75 1215355.25 797760.69 924920.44 310309.41 439548.12 1409285.38 1704737 3023882.25 401706.38 566357.06 1582281 610616.5 723084.06 2676704 4435693.5 7353769.5 4115180.75 2879259 3912316.75 2913539.25 2588037 1427124.5 1224529.88 728007 1197131.38 2523058.75 799947.94 1684783.62 1791817.62 2520047.75 3143286 1134719.25 2348871.25 3437616 3276286.75 2276753.75 2769158 723599.69 671260.75 1171458.75 743818.19 665782.06 607015.69 459756.22 1435417.5 1469233 1298771.88 2038870.88 484579.78 3312552 2554396.25 1099052 4897010.5 2100262.75 2536724.25 (8Z-11Z-14Z)-Icosatrienoic acid 3031709.25 5027146 1843819.5 2639720.75 1022806.31 2302699.25 2025321.5 2735292.25 4681024.5 3389381.25 4252025.5 10113712 1489605.38 1112303 1806542.62 4407826.5 1621149.38 3172607.75 4100833 2394587.25 1739401 2239001.25 2305334.5 1196480.62 1379895.25 2503998 2241754.25 1080968.12 3017875.75 3491426 4309908.5 2090248.38 2203291.25 3548614 3367198.75 1445791.62 3149667 4991958 1372836.12 3703728.75 4223549.5 3594678.75 898466.75 751707.5 989450.25 3442542.25 - 2093330 2999619.75 2361672.5 1059567.12 2035188.12 3414571.25 3635548 4379404 879097.56 3340530.75 2030818.62 2079348.62 941193.56 1010721.75 2934685 5364950.5 5363011.5 1827162.62 3401201.25 3738546 993763.69 1126820.88 3020753.25 4799540.5 3735324 4012623.75 3533463.25 3057890.25 1361422.88 4080466.75 3593149.25 1428494.38 1276695 2764541.25 5398448 938862.94 2458964.25 2497504.75 3294109.25 2285479.5 2037865.38 6627083.5 2645325 4195906 4911549.5 5004626.5 1988802.38 957830.19 1922049.62 1142358 2136264 2020844 1065939.38 2078762.38 4210608 2656424.25 2619937.75 1077287.88 5283538 6591738.5 1618661 1858244.5 1906037.12 2784856.25 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 3614589.25 4272658.5 2948051 3514622.75 1116797 1761177.88 1735121 2720413 4750590.5 3134722.75 3292840.75 6734858 1539629.12 894145.75 1917988 3779467 1757849 6353014 7877079.5 2792288.75 1855836.5 1156977.62 956385.94 1128270.38 1091566.12 4442221 3621252 803827.25 2884007.75 5045622.5 2970015.75 1616454 1882213 4714674.5 2068101 785606.25 3452052 4927952.5 1198200.5 3879091.75 2499315 2785312.25 597582.06 624325.19 907293.75 2153422.25 - 1775117.12 1816867.12 1382564.12 1114136.12 1901532.88 3012054 3141814 3420770.75 568537.81 1952506 1499399.12 2271345.75 776916.56 734553 5341666 5254361.5 7025844 1005789.25 1436675 4352821.5 732080.81 968814.94 3448565.25 5994183.5 5307665.5 4838258.5 5054958 3981325.25 1800366.62 3516338 1896102.88 1207582.62 909032.25 1702081.88 5789769.5 623186.44 3860217.75 2537158.75 2007698.5 2333472.75 1976492.88 5741916.5 2699450.25 3630648 4874957 3462424.75 1106286 452051.91 1899082.5 1017701.75 1336956 1416571.5 755608.44 2228870.75 4081636.25 3086720.25 3319709.25 940942 5675282.5 5279249.5 1963592.62 2667295 3166084.75 2781407.5 Bilirubin 205485.75 317849.47 513182.47 289251.72 306857.25 259014.45 264909.31 136103.89 222118.44 408541.25 617389.56 261854.61 297465.28 565935.81 341261.38 619595.06 477814.25 336102.41 204403.83 443284.78 339279.38 258122.42 388679.53 846720.19 540782.19 1129329.75 1333268.62 336500.84 277833.38 801612.81 948783.19 456604.78 280120.94 528341.69 321840.78 359484.97 430255.22 770862.81 170371.75 150620.28 236519.42 469291.16 184103.39 195958.11 278490.59 137966.12 - 1084285.12 310291.66 366302.38 328877.25 357176.91 522072.09 179446.62 275282.47 463428.72 345558.91 195380.62 237266.17 543775.62 375981.34 125154.97 304385.97 347223.72 311975.53 695089.5 432675.59 355610.78 299326.59 463083.16 315091.78 442607.59 605839.88 396314.59 661373.56 148656.75 235324.73 472504.53 488797.97 841417.94 936186.81 1071739.25 272167.84 219878.89 327973.25 270673.84 906053.5 609919.19 656599.81 722784.5 662513.81 499294.03 445302.91 232478.36 146931.34 345757.66 352593.66 208128.3 257539.05 326245.16 812396.5 463277.59 717382.5 533219.25 461964.09 306040.59 671286.81 115369.03 487114.59 68774.91 356232.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG or HMDB ID m/z r.t. asparagine C00152 131.045929 0.65 aspartate C00049 132.030167 0.613 glutamate C00025 146.045715 0.607 cystine C00491 239.016052 0.646 dTMP C00364 321.052124 1.735 Thymidine C00214 241.081039 0.653 UDP C00015 402.999573 0.925 Inosine C00294 267.07251 0.662 Hypoxanthine C00262 135.0298 0.62 5-Hydroxyisourate C11821 183.01561 0.631 Urate C00366 167.020813 0.636 2',3'-Cyclic CMP C02354 304.03891 0.716 5-6-Dihydrothymine C00906 127.051025 0.65 4-Pyridoxate C00847 182.04541 0.668 Phosphate C00009 96.969597 0.61 Diphosphate C00013 176.935593 0.608 D-Glucose C00031 179.055984 0.652 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 168.989059 0.671 Pyruvate C00022 87.008751 0.64 Lactate C01432 89.024376 0.628 Maltose C00208 341.108612 0.658 Mannitol C00392 181.070724 0.664 D-Ribose C00121 149.045181 0.652 D-Rhamnose C01684 163.060822 0.666 Citrate C00158 191.019516 0.592 2-Oxoglutaramate C00940 144.030045 0.63 Succinate C00042 117.019295 0.57 Malate C00149 133.013962 0.562 2-Hydroxyglutarate/Citramalate C02630 147.029526 0.608 alpha-D-Ribose 1-phosphate C00620 229.011688 0.59 5-Oxoproline C01879 128.035141 0.627 S-Glutathionyl-L-cysteine C05526 425.079712 0.597 Dehydroascorbate C05422 173.008804 0.619 gamma-L-Glutamyl-D-alanine C03738 217.08255 0.612 (5-L-Glutamyl)-L-glutamine C05283 274.103699 0.609 Tetrahydrofolate C00101 444.159302 1.762 1-4-beta-D-Xylan C02352 131.034958 0.652 Glycolate C00160 75.008759 0.676 N-Acetylornithine C00437 173.092957 0.665 Pantothenol C00864 218.103134 0.654 3-Sulfocatechol C06336 188.986267 0.667 (R)-S-Lactoylglutathione C03451 378.10144 1.809 5-Hydroxyindoleacetate C05635 190.052216 0.667 Glycerol 3-phosphate C00093 171.006042 0.59 Ethanolamine phosphate C00346 140.011658 0.635 Sphingosine 1-phosphate C06124 378.240845 3.632 Sphinganine 1-phosphate C01120 380.255981 3.662 Heptanoic acid C17714 129.091843 1.822 Octanoic acid (caprylate) C06423 143.107468 1.948 Decanoic acid (caprate) C01571 171.138718 2.227 Dodecanoic acid (lauric acid) C02679 199.169968 2.421 Tetradecanoic acid (myristic acid) C06424 227.201218 2.682 Hexadecanoic acid (palmitic acid) C00249 255.232452 3.072 Octadecanoic acid (stearic acid) C01530 283.263855 3.66 Tetradecenoic acid (myristoleic acid) C08322 225.185593 2.463 Hexadecenoic acid (Palmitoleic acid) C08362 253.216827 2.72 Octadecenoic acid (Oleic acid) C00712 281.248169 3.113 Linoleic acid ((9Z,12Z)-Octadecadienoic acid) C01595 279.232483 2.778 a-Linolenic acid (Octadecatrienoic acid) C06427 277.216888 2.569 Arachidonic acid (Eicosatetraenoic acid) C00219 303.232574 2.679 Docosahexaenoic acid C06429 327.232727 2.583 Dodecanedioic acid C02678 229.144424 0.67 Eicosapentaenoic acid C06428 301.216949 2.508 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.248291 2.861 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.248383 2.704 Bilirubin C00486 583.255432 3.237 METABOLITES_END #END