Metabolite name CM_Cdhigh_1 CM_Cdhigh_2 CM_Cdhigh_3 CM_Cdlow_1 CM_Cdlow_2 CM_Cdlow_3 CM_Cdmid_1 CM_Cdmid_2 CM_Cdmid_3 CM_CdPbhigh_1 CM_CdPbhigh_2 CM_CdPbhigh_3 CM_CdPblow_1 CM_CdPblow_2 CM_CdPblow_3 CM_CdPBmid_1 CM_CdPBmid_2 CM_CdPBmid_3 CM_CdPbPool_1 CM_CdPbPool_2 CM_CdPbPool_3-R CM_CdPool_1 CM_CdPool_2 CM_CdPool_3 CM_NoExp_1 CM_NoExp_2 CM_NoExp_3 CM_NoExpPool_1 CM_NoExpPool_2 CM_NoExpPool_3 CM_Pbhigh_1 CM_Pbhigh_2 CM_Pbhigh_3 CM_Pblow_1 CM_Pblow_2 CM_Pblow_3 CM_Pbmid_1 CM_Pbmid_2 CM_Pbmid_3 CM_PbPool_1 CM_PbPool_2 CM_PbPool_3-R CM_TotalPool_1 CM_TotalPool_2 CM_TotalPool_3 2-Aminobutyrate 16.2 12.8 14.1 13.3 14.3 9.2 9.5 17.9 11.8 9.7 15 8.4 7 7.5 10.6 1.8 5.3 3.1 17 6.6 6.5 15.8 15.8 15.4 13.5 3 8.9 13 11.2 3.6 15.6 15.9 9.4 4 8.6 8.5 8.5 15.3 15.7 11.6 10.6 16.8 17.5 12 15.2 3-Hydroxy-3-methylglutarate 4.2 4.6 4.5 4.3 4.8 1.7 6.3 5.2 3.3 3.2 1.2 6.8 5.8 3.3 4.6 6.2 4.8 4 4.1 3.9 3.6 2.1 1.2 1.7 1 3.2 1.7 1.6 6.6 1.2 2.8 4.5 7 4.3 5.6 4 6.4 6.9 6.6 2.9 3.4 6 3.3 3.1 4.4 3-Hydroxyisovalerate 4.3 5.2 3.7 4.1 4.3 3.5 5.2 5.1 7.8 4.2 4.3 4.2 1.7 4.4 4.9 4 3.9 3.5 3.8 3.4 3.1 3.7 5.7 5.1 4.6 5.1 5 5 5.4 4.1 4.3 4 3.2 3.9 2.5 3.1 4.6 4.8 6.1 3.7 3.8 4.1 3.3 4.3 4.2 Acetamide 5.8 4.2 12.7 9.7 4 3.7 11 2.1 2.9 0.7 4 1.2 1.5 2.5 4.5 11.3 13.6 4.8 1.7 1.8 4.5 2.5 2 2.5 3.5 7.2 5.7 11.2 1.5 11.1 2 2.5 4.1 2.6 3.1 2.2 2 3.4 12.5 2.6 2.2 3.1 4.3 4.6 2.4 Acetate 4.7 2.6 3 5 2.4 1.8 1.7 3.5 4 5 5.4 1.4 3.3 1.3 1.7 2.2 2.4 4 2.2 4 3 2.7 1.2 3.3 3.3 3.2 2.7 1.8 14.7 3.2 3.8 3.1 3.4 4.9 4.9 2.5 11.9 4.1 4.6 3.1 2.9 3 1.9 2.6 2.6 Alanine 12.4 19.1 12.6 15.9 18.7 17.9 17.8 16.4 16.2 19.5 19.6 18.2 15.2 13.2 17.5 7.6 18 16.1 21.5 17.9 20.7 18.9 22.6 10.4 18.1 18.6 16 16.9 15.2 17 14.3 15.3 22.3 15.4 18.3 19.8 19.8 18.9 23.1 18.3 20.6 22.6 19.3 19 17.3 Betaine 55.9 46.6 47.3 60.1 53.4 56.6 49.1 46.5 54.7 60.8 47.2 61.3 57.2 55 59.3 61.3 68.5 52.6 66.4 62.8 62.1 55 68.3 55 54.7 48.8 44.1 51.5 52.4 48.1 59.7 52.4 56.7 56.7 63.7 58.9 49.1 52.5 60.4 59.6 59.3 64 58.2 53.7 58.1 Choline 5.7 2.4 7.7 4.9 7.9 9.9 7.7 7.2 9.6 10.5 8.6 4.5 4.1 9 8.9 3.4 10.9 9 11.1 4.7 3.3 5.3 4.5 7.7 8.5 3.5 1.8 6.3 8.4 6.5 9.7 8.8 9.5 8.3 10.7 7.9 8.7 10.4 10 10.3 9.5 9.3 9.5 8.5 9.5 Creatine 31 33.9 31.9 36.9 37.5 37.5 34.1 32.7 32.7 41.1 30.2 33.1 36.9 33.4 35.3 38.9 41.8 33.2 39.2 41.1 39.2 38.7 44.9 38.6 37.6 32.7 31.7 37.2 35.5 33.4 36.6 35.9 37.1 37.3 39.2 36.8 31.9 34.6 39.9 35 38.5 44 40 37.4 40.8 Creatine phosphate 6.3 5.2 3.6 3.9 2.1 2.2 2.7 5.4 3.5 3.1 2.9 2.9 3.5 3.1 6 2.6 4 3 3.2 4.2 3.5 1.4 3.6 3.6 3.2 3 3.6 3.1 3.5 6.1 3.7 1.4 3.2 3.3 4.9 3.7 3.8 3.8 8.3 12.7 4.8 5.9 5.2 4.8 3.3 Creatinine 2.3 3.8 1.8 2.7 4.6 2.9 0.8 3 1.5 1.7 1.5 5.1 1.6 1.3 2.2 2.2 1.9 1.6 1.3 2.5 2.9 1.1 1.5 1 1.5 1.7 2.4 2.2 3.3 1 1.9 4.5 2.6 1.9 2.3 2 3.5 3 5.1 2.2 4.1 2.9 3.8 4.9 3.7 DSS-d6 (Chemical Shape Indicator) 499.1 468.5 491.3 499.2 498.4 490.5 485.9 499.2 490.1 498.1 496.1 497.6 494 497.6 476.7 441.7 496.4 494.5 497.8 490.1 498 468.4 498.7 494.2 494.9 486.2 462.8 489.1 497.8 490 490.6 495.8 499 489.6 492.2 492.1 496.3 499 498.9 498.2 477.8 493.6 490.7 493.4 462.1 Dimethyl sulfone 1.5 1.7 2.2 1 1.6 1.2 1.3 1.8 1.9 1.8 2 1.7 1.8 1.5 1.9 2.2 1.3 1.2 1.8 1.9 1.3 1.6 1.1 1.2 1 1.9 1.5 1.2 2.2 1.4 0.8 2.2 1.8 1.6 1.1 1.8 2.3 1.1 1.9 1.8 1.5 2.2 2 1.7 2 Dimethylamine 2.3 3.6 3.5 2.7 2.6 2 3.5 2.3 3.6 2.1 3.6 2.8 3.4 4.4 3.5 3.9 4.1 2.7 5.1 4.5 4.7 3 3.4 4.3 2.7 3.7 3.4 3.2 3.7 4.4 3.2 2.4 3.4 3.4 4.7 3.2 3.1 3.7 2.9 3.4 4.6 4.8 3.5 3.7 3.1 Glycine 16 13.1 14 15.2 15.3 15.8 14.8 14.3 15 15.7 15.8 19 15.8 16.8 15.5 15.6 16.4 15.7 20.8 14.7 18.1 13.6 19.3 16.4 16.5 13.1 13 16.2 17.8 11.9 14.5 13.4 18.8 13.3 16.3 16.9 14.1 12.9 22.3 16.9 16.5 15.9 18.5 16.9 17 Glycolate 5.9 4.4 3.5 6.1 5.6 4.7 5 4.4 6.2 2.8 3.1 3.1 1.6 4 1.3 2.7 4.6 2 4.4 2.7 2.5 4.5 4.6 4.7 4.8 4.7 5 8.1 4 4.3 3.9 5.1 6.4 3.4 5.3 6 3.9 3.2 5.9 2.6 7 4.2 5 3.4 4.2 Isobutyrate 1.6 2.9 1.8 1.7 1.3 1.8 1.6 1.5 1.4 1.5 1.4 1.5 1.2 1.1 1.2 0.9 1.1 1.2 0.7 1.2 1.3 0.2 0.9 0.5 0.6 1.1 0.4 0.3 0.8 0.5 1.4 1.2 1.1 1 1.2 1.4 1 1.1 1.9 1.5 1.3 1.5 1 1.4 1.6 Isoleucine 15.3 10.5 14.9 13.8 14.8 15 11.9 14.3 17.3 17.7 16 14 9.7 11.8 12.1 12.5 14 14.1 17.7 13.8 16.4 13.1 5.3 15 13.7 17.1 14.3 7.1 21.9 16.9 14.1 6.5 26.6 12.7 17.1 13.2 19.6 18.9 20.9 14.2 15.7 19 19.2 16.7 20.7 Lactate 23.1 21.5 20 19.5 23.7 22.5 31.6 18.9 26 19.2 20.6 23.5 15.7 15.1 16.9 12.8 14.1 16.2 18.8 17.2 14.1 20.4 14.4 21 23.1 24.5 23.1 33.6 19.9 22.3 17.8 13.6 30.7 21.5 21.9 18.9 18.6 20.5 17.8 16.4 18.8 19.3 14.9 24 14.8 Leucine 26.7 26.2 28.9 25.1 18.1 25.6 34.7 32 32.1 30.3 30.5 16.1 17.6 20.5 32.4 30.5 28 25 10.9 13 12.3 13.8 11.8 11.2 25.3 34.7 8.1 11 11.8 29.8 25.7 21.2 36 26.3 30.1 24.4 27.9 32.3 30.9 28.3 29.9 29.2 33.7 29.5 30.6 Methanol 30.8 24.8 29.4 33 28.8 29.7 35.7 29.8 21.7 35.2 34.9 35.6 20.5 34.7 27.2 24.8 33.7 35.8 34.4 30.8 20.7 33.9 33.6 29.4 34.9 31.3 29.9 25.2 24 30.7 33.7 26.2 23.1 35.4 23 33.2 29.1 29.9 34.5 34.1 32 32.7 29.7 29.2 31.5 Methionine 15.1 17.5 16.1 16.9 19.8 12.1 14.3 16.4 15.4 20.5 17.5 15.2 19.8 17.9 19 18.8 19.7 6.8 19.4 20 20.6 18 23.7 19.2 16.2 15.1 17.8 17.9 20.4 16.8 18.1 16.9 17.3 13.9 20.2 18 20 17.1 23.6 13.8 12.6 23.8 19.4 20.9 19.6 O-Acetylcarnitine 3.9 4 4.1 4.4 0.9 0.9 5.6 6 4.1 0.6 0.6 4 5.8 1.8 0.6 5.4 1.8 0.8 5.3 2.3 3.9 2.5 4.3 1.4 4.6 1 2.6 3.2 3.6 1.1 0.7 3.5 4.5 1.1 1.2 0.8 2.7 4.1 5.1 4.6 0.9 4.5 2.1 1.1 0.9 O-Acetylcholine 2.4 0.4 2.6 1 2.6 1 1 3.6 2.2 2.4 2 3.9 2.5 0.7 3.1 2.6 1 2.3 2.9 3.5 2.8 2.2 1.6 0.6 1.9 3 1.8 4.9 3 3 1.3 2.7 0.8 1.6 1.1 1.5 5.2 5.7 3.5 4.9 1.1 1 1.7 1.4 3.5 O-Phosphocholine 2.3 1.4 1.8 1.8 0.7 2.9 2.9 0.7 2.8 0.5 0.6 0.9 0.7 1.8 1.2 1.6 1.1 1.1 0.7 1.6 0.6 1.4 3.2 1.7 1.6 2.8 2.1 2.1 1.9 2.7 0.8 0.9 2.2 2.1 2.5 2.4 1.2 2 2.8 1.8 2.3 2.2 2.9 2.3 0.8 Phenylalanine 33 28.4 31.1 32.3 34 39 34.1 38.3 35.2 30.2 30.7 34.7 32.2 33.7 39.1 35.3 38 30.5 37.8 38.3 31.8 35.3 41.9 35.6 35.4 22 16.6 16.8 22.8 31.4 34 21 22.7 24.9 14.9 20.5 13 17 17.3 28.4 27 37.2 42.2 30.7 25.1 Pyruvate 2.1 0.4 0.6 1.3 2.7 0.5 1.1 0.7 1.3 1.3 2.8 1.5 0.8 0.8 1.4 1.8 1.5 1.2 2.9 1.4 1.1 0.6 0.7 2.3 1.1 1.7 0.8 1.1 0.8 1.5 1.7 1.5 0.9 1.5 1.6 1.4 1.4 1.3 2.4 1.5 2.3 1.7 1.4 1 1 Succinate 2.3 4 3.4 2.9 3.6 3.6 2.2 1.5 1.2 3.8 2.7 2.4 2.5 3.1 2.9 2.9 3.9 2 2.8 3.7 4.2 3 2.5 4.5 2.9 1.8 2.8 3.2 3.9 3.9 2.6 3.5 2 2.6 3.4 2.3 3.5 2 3 3.2 3.3 2.9 5.2 3.1 3.7 Syringate 1.8 1.4 1 0.8 1.7 1.1 1.4 1.3 1.8 1 1.1 0.5 1 0.8 1.5 3 0.4 1.3 1.9 0.5 2.2 1.9 1.2 1.1 0.8 1.9 1 1.6 2.2 1.5 0.9 1.9 1.4 1.7 0.9 2.2 1.3 1.3 2.3 0.9 1.4 2.1 2.8 1.6 1.8 Threonine 11.2 6.8 7.9 8.8 11.4 9.7 15.9 9.3 13.3 11.7 11.1 11.8 8 11.9 9.5 11.1 10.5 10.7 7.4 7.4 5.5 5.3 10.7 6.7 9.8 9.6 10.8 14.1 7.3 12.4 5.9 10.4 11.4 11.4 13.5 9.7 13.7 18 15.8 8 6.7 13.5 9.1 8.3 4.4 Trimethylamine N-oxide 2 3.3 3.3 2.3 4 2.6 2.7 2 4.1 2.6 2.8 3.6 2.3 1.6 3.3 1.9 1.7 2.4 1.8 1.9 2.8 2.1 3.1 2.4 4.6 5.2 3.5 4.2 2.5 3.7 1.7 3.2 3.7 4.2 3.2 3.1 3.1 5.6 3.4 2 3.3 2.8 2.2 1.9 0.6 Valine 17.2 17.9 14.3 17.4 5 19.4 20.4 17 15.9 21.8 19.6 16.9 14.9 17.2 18.3 17 19.1 13 19.2 21.3 17.9 21.4 22.9 18.8 17.9 19.9 20.6 18.1 22.2 20.2 16.9 14.2 20.6 17.6 17.8 15.9 18.2 19.5 26.1 18.2 21.5 23.8 21.4 17.8 20.4 sn-Glycero-3-phosphocholine 2.5 2.4 2.5 1.7 2.1 2.4 2.8 2.6 2.4 2.5 2.3 2 2.1 1.7 2.3 2 2.1 2 3.1 2.2 2.3 1.9 2.8 2 1.4 3.5 2.4 2.7 2.9 3.1 2.7 2.2 2.5 2.5 2.9 2.7 2.4 2.7 2.8 2.3 2.5 3.1 2.8 2.8 2.8