Metabolite_name RefMet_name 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 30 31 32 33 34 35 36 37 38 39 40 Factors - Factor:Berk Factor:Berk Factor:Berk Factor:Berk Factor:Berk Factor:Berk Factor:Berk Factor:Berk Factor:Berk Factor:Berk Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:Beta Thal Factor:WT Factor:WT Factor:WT Factor:WT Factor:WT Factor:WT Factor:WT Factor:WT Factor:WT Factor:WT Factor:WT Acetylcarnitine CAR 2:0 113373.7000 180612.6000 72505.1500 864115.1000 957961.7000 1869908 6595048 382524.5000 90422.6200 819395.3000 1388992 93583.3400 85894.3200 103221.2000 2212396 74585.8500 1063180 1021713 1503265 217287.3000 2483204 2856311 549768.8000 3459246 1318800 3252860 4657006 5816940 1074662 5608540 3100428 Acetylcholine Acetylcholine 58600 46600 50100 151000 230000 310000 670000 53300 17200 270000 148000 49900 34700 23900 166000 53900 276000 276000 280000 106000 126000 209000 116000 291000 130000 230000 310000 252000 58000 255000 219000 acyl-C18:2 (Linoleoyl-CoA) Linoleoyl-CoA 178000 226000 430000 132000 88800 158000 178000 127000 520000 216000 75000 336000 211000 566000 101000 495000 60500 164000 63700 1190000 4320 25100 113000 80600 56400 95700 101000 76300 116000 146000 123000 acyl-C20:4 CAR 20:4 414000 670000 1110000 34500 102000 361000 215000 344000 1370000 922000 72300 603000 313000 683000 83300 809000 116000 246000 128000 4610000 32300 21100 436000 89400 85200 65400 73300 67800 93100 219000 89800 acyl-C4-OH (Hydroxybutyrylcarnitine) CAR 4:0;OH 5300 2940 9990 10900 11700 79500 153000 10700 5530 33800 28100 2780 2160 4280 28000 1910 51800 22700 35100 13400 68000 90100 9220 70200 35300 98000 122000 98500 36900 156000 92300 Allantoate Allantoic acid 14900 13400 9230 20700 5420 12200 73700 31600 6080 77400 52500 14600 32600 53700 47800 30300 40700 12300 11800 16800 516000 15200 21600 30400 15700 31600 41000 29500 17400 15100 15400 AMP AMP 3670 5790 46600 235000 2030 6400 42800 1840 54500 1830 132000 57300 45700 9550 33600 65300 1600 157000 73100 119000 111000 81000 1900 128000 52900 butanoyl-l-carnitine (acyl-C4) CAR 4:0 47100 70400 42600 26400 29400 19400 16300 67600 6400 27200 46100 15000 54600 135000 68700 16700 13500 13300 9580 26100 37800 28100 28300 21900 15500 63200 39900 29100 75000 171000 46300 Choline Choline 1840000 1780000 1550000 4730000 4810000 5250000 15000000 2810000 1630000 11400000 5530000 2020000 2980000 2770000 8540000 1990000 6540000 4900000 8160000 2230000 10300000 5430000 4310000 16200000 3090000 13100000 17500000 8420000 4760000 14000000 14400000 Creatine Creatine 735000 911000 654000 1190000 1410000 1310000 2330000 625000 71000 563000 1200000 488000 734000 1050000 1370000 608000 1330000 790000 985000 848000 1420000 1220000 1080000 2110000 808000 1730000 1720000 2280000 1150000 2140000 1600000 Creatinine Creatinine 941000 996000 820000 835000 798000 254000 184000 716000 122000 407000 926000 702000 921000 1210000 739000 719000 1030000 189000 579000 824000 742000 650000 803000 420000 271000 833000 779000 770000 948000 861000 854000 Cytidine Cytidine 281000 171000 56800 64300 59600 28200 75300 142000 114000 99200 81500 35100 161000 561000 114000 85700 42700 44000 34600 43000 213000 31600 48300 28000 39100 27200 63100 44700 48600 48900 70500 Decanoylcarnitine CAR 10:0 9234.4560 8891.7620 9140 10890.3000 17275.1000 24160.4700 18763.5600 29119.4900 42335.8700 19629.5100 11037.8400 5965.7930 68283.0900 8516.4520 15548.1000 14689.8800 8330.5000 21064.3300 16484.2100 8691.0650 9054.4130 6812.2950 9306.7490 16640.3600 12960.1800 6458.2670 15734.5000 10965.1700 16152.7000 26203.2500 9301.7370 Dimethylheptanoyl carnitine CAR 7:0;2Me,6Me 34047.8900 66512.4100 57893.6400 52494.1400 63632.4000 62857.3000 45114.3900 36727.3100 42060.4000 62717.1600 69260.8800 29144.5300 57984.4500 49730.5400 44953.4900 55131.9400 59792.7500 50978.2300 53946.0300 38787.0100 43847.0600 48749.9900 30805.9600 62382.2500 47274.5000 56063.2000 53383.5100 60730.1500 38894.6200 43855.4600 58615.8500 Dimethylnonanoyl carnitine CAR 11:0 35095.4900 25362.9500 23626.7000 25971.9400 62020.2000 47576.9400 44999.6600 25430.7900 28426.8200 29347.1500 47064.0800 38456.3300 35299.7100 31499.2200 49611.3300 35853.0200 29342.0400 51076.6300 42518.7300 41631.2800 40489.1100 36372.4200 42450.8900 45434.3900 66021.4500 56646.9100 53390.7500 70183.9700 36332.8900 53124.6600 44213.0500 Ectoine Ectoine 66900 39400 71600 58500 46600 43100 31100 44900 26000 30200 39500 72700 43600 41400 52800 59400 44700 46200 56600 48800 45700 46900 48400 42200 44000 48300 55700 39600 41600 51700 Glutathione Glutathione 8130 65800 138000 717000 15800 12100 249000 94400 9100 162000 36000 51700 13500 167000 59300 24100 25000 36900 29600 48400 66000 44100 450000 394000 Guanidinoacetate Guanidoacetic acid 4710 4880 3330 16400 57100 179000 901000 5070 2480 76500 83200 5840 4830 4380 92000 2940 122000 132000 125000 19800 24800 92500 30700 384000 44000 164000 203000 160000 23900 145000 159000 Hexadecenoyl-carnitine (acyl-C16:1) CAR 16:1 48100 95100 137000 82700 83900 138000 75100 143000 63000 117000 37100 71500 50000 96500 90100 60000 62900 84800 38100 217000 37600 8820 55800 21000 43100 56600 56900 41400 105000 72100 65500 Hexanoylcarnitine CAR 6:0 60938.2500 52403.1900 30142.6800 88947.6000 109822.3000 119847.1000 86705.2400 92010.1200 8945.4230 109955.3000 197929.8000 21575.2900 54333.4100 68156.6200 96113.1200 25149.2200 35500.9700 28244.4600 41148.1700 42084.2100 98672.4600 48758.8900 38513.3500 44773.2600 36105.1600 91900.9100 97409.2300 85939.5200 71884.1000 246739.9000 79547.3000 hexanoyl-L-carnitine (acyl-C6) CAR 6:0 60900 52400 30100 88900 110000 120000 86700 92000 8950 110000 198000 21600 54300 68200 96100 25100 35500 28200 41100 42100 98700 48800 38500 44800 36100 91900 97400 85900 71900 247000 79500 Hexenoylcarnitine CAR 6:1 98076.2700 53126.0900 19907.4500 42693.1500 25885.2100 18368.3100 17841.7400 16122.0200 16960.5200 29837.8500 13465.9000 19797.9000 24637.2200 22375.6600 17245.3700 26502.9900 16855.1900 17320.7900 22456.2300 23553.0700 28620.0300 22018.5200 15122.1700 21424.9800 17121.6100 14409.9800 10277.0400 27445.9100 15195.9100 16316.8100 7405.5350 Hydroxydecanoyl carnitine CAR 10:0;OH 26569.9100 27393.2100 7685.0860 23856.5700 13402.4600 15313.5900 43396.1900 19076.3300 8671.3560 19324.5200 27013.0900 4719.1250 16322.3900 8140.9550 16485.4000 22526.5600 10776.1000 8344.1240 8757.0190 9372.8210 46871.5200 14840.5900 6953.7270 9456.3350 16231.0700 29799.6200 26614.0700 36339.9800 22501.1500 54714.8400 7787.5600 Hydroxydodecanoyl carnitine CAR 12:0;OH 5094.9470 4917.7460 8678.5040 8710.2650 5059.1680 11840.0300 21963.3500 6390.6140 2868.2870 5319.5060 12326.3800 3556.3960 9212.8920 18008.7200 8201.5610 4122.0980 12256.7200 9752.4710 20323.7700 4858.5790 11596.8800 7227.8150 6364.0550 24249.1900 19212.7900 24168.7000 14079.8600 29206.4400 16715.4300 Hydroxyhexadecanoyl carnitine CAR 16:0;OH 8229.3900 81703.3000 150536.9000 56002.3200 71301.0800 65081.8900 124426.6000 110681.8000 92463.8800 76948.7400 64022.7200 31961.3700 7075.6500 64084.3900 99487.0600 33125.7800 99115.4100 73354.1600 91540.9800 534975.9000 61941.8600 47373.0700 78024.9600 73043.7700 32693.6200 113982.4000 102039.3000 77409.1500 70960.6900 203752.5000 74132.3800 Hydroxynonanoyl carnitine CAR 9:0;OH 26251.3700 27444.4700 22011.6100 16694.4100 17720.5500 21290.8800 30756.7300 20270.8700 10848.4800 24399.9500 18365.6900 20791.4700 35390.4100 29451.7200 23491.0800 17747.8700 23482.2400 22595.1900 8066.2500 20142.7600 13206.4800 16128.1300 21738.1800 22949.4800 17524.5100 15545.1200 26359.9900 20742.1400 13733.0100 Hydroxyoctanoyl carnitine CAR 8:0;OH 136974.5000 198573.1000 36008.6600 27716.9600 27009.5300 29840.5300 53077.7300 79167.0900 55014.5200 66401.6200 60965.8600 23932.4400 70112.0700 144954.9000 63753.9300 42695.5900 23286.6400 21251.8600 19984.6100 22600.5800 57094.0700 32309.6200 27479.2700 25246.1600 30802.7400 49256.5300 51848.6200 50186.8600 68983.4900 83721.7700 46858.9700 Hydroxytetradecanoyl carnitine CAR 14:0;OH 11552.4600 6874.8530 32781.9700 21203.4600 26579.8100 49016.6400 24621.6200 6450.1180 25939.4700 25193.6600 4849.8200 26425.8500 7299.5680 13367.5300 15783.4500 35619.3300 6337.4460 21335.2500 27344.9200 5270.5370 43550.9700 38662.5300 24107.2200 28747.9800 76922.3500 38720 Hydroxytetradecenoylcarnitine CAR 14:1;OH 4411.9080 3924.1570 4746.8480 16152.4800 26201.5500 4463.6400 4322.4630 5823.6110 15674.3500 5806.3850 5615.5430 7705.7700 17719.7600 4099.5300 3544.4380 6379.1250 3856.3190 22101.6900 27560.4700 21824.7100 11295.7500 32856.6200 15240.8000 Indole Indole 221000 210000 177000 198000 213000 216000 177000 182000 172000 182000 210000 161000 189000 189000 240000 188000 156000 170000 173000 196000 179000 167000 156000 180000 189000 229000 170000 213000 170000 159000 192000 Isovalerylcarnitine CAR 4:0;3Me 73861.7900 109192.4000 44133.9100 111618.1000 37282.8400 36987.6300 26348.2600 101040.5000 28090.4400 57053.5100 74259.0100 26229.2000 80617.5100 232523.3000 62719.0900 40965.3600 25173.6800 36391.3100 33982.8200 18051.7000 183608.1000 31954.3700 37080.9400 28277.9600 30079.2900 47648.3900 48388.1200 39833.0300 55575.9800 115921.8000 53565.6100 L-Adrenaline Epinephrine 46800 20900 39700 99700 87600 584000 707000 58100 6250 194000 193000 30500 42800 33800 282000 10300 504000 354000 444000 124000 209000 397000 56400 537000 190000 516000 571000 622000 163000 720000 274000 L-alanine Alanine 644000 440000 598000 1680000 612000 781000 3170000 494000 514000 1060000 650000 622000 457000 501000 902000 468000 1540000 1000000 1020000 1320000 2230000 880000 562000 1900000 548000 1620000 1330000 1250000 1250000 996000 L-arginine Arginine 203000 84700 66700 93900 417000 631000 2660000 153000 111000 1140000 370000 79800 70800 105000 1070000 95100 1050000 1090000 692000 436000 268000 775000 312000 2520000 377000 1640000 1530000 1330000 374000 1420000 1430000 L-asparagine Asparagine 28200 21800 20100 25400 17000 56300 273000 20700 24000 71100 20100 23400 17600 15600 44300 18400 70100 74500 61500 37100 138000 72600 31500 141000 14800 79500 108000 83300 17500 59000 66700 L-Carnitine Carnitine 202000 215000 198000 799000 1370000 2630000 3790000 411000 166000 3820000 1200000 175000 215000 283000 2590000 179000 1870000 1660000 1760000 1010000 1870000 3070000 663000 3150000 1180000 3430000 3910000 4370000 1210000 5800000 3130000 L-glutamate Glutamic acid 145000 146000 149000 223000 256000 344000 1980000 120000 10400 406000 330000 143000 154000 238000 794000 173000 696000 402000 470000 190000 748000 874000 248000 1300000 308000 1110000 1270000 1270000 261000 1050000 877000 L-glutamine Glutamine 64000 90200 48200 111000 112000 81300 811000 34800 3450 122000 81500 53000 58400 90900 151000 59000 120000 167000 185000 105000 115000 121000 116000 483000 64200 315000 193000 201000 86300 303000 253000 L-histidine Histidine 173000 90000 85500 194000 171000 187000 874000 131000 63900 432000 260000 99500 183000 306000 280000 194000 268000 228000 162000 141000 1720000 235000 169000 542000 140000 376000 467000 373000 164000 341000 380000 L-leucine Leucine 2190000 1990000 1420000 1530000 1510000 1890000 8750000 3370000 1180000 4810000 2190000 824000 2110000 7960000 3290000 1140000 5090000 3210000 3400000 2680000 8510000 1860000 1440000 6210000 1710000 4560000 4600000 3100000 2260000 7240000 3000000 L-lysine Lysine 55000 50500 45000 114000 164000 196000 1720000 90000 33200 305000 140000 63900 40300 98200 344000 55000 362000 417000 290000 123000 708000 223000 75000 570000 134000 467000 383000 305000 114000 533000 414000 L-methionine Methionine 4530 2490 1830 25300 46800 167000 1220000 5520 1340 135000 50100 2440 1540 2220 88900 573000 378000 331000 47200 332000 133000 31300 768000 95200 404000 376000 221000 23100 132000 92700 L-Methionine S-oxide Methionine sulfoxide 19000 18300 17000 31800 39400 42500 220000 41000 12800 67400 43600 13800 22500 74400 86800 19800 91300 79200 65300 49200 207000 70700 31300 209000 35300 141000 124000 61000 57300 164000 86200 L-Palmitoylcarnitine (acyl-C16) CAR 16:0 352000 1460000 2090000 521000 1230000 1700000 1880000 1570000 1480000 1520000 745000 864000 370000 1010000 1540000 764000 2460000 1470000 775000 5510000 413000 416000 941000 788000 782000 1130000 1160000 880000 879000 2900000 1730000 L-phenylalanine Phenylalanine 1100000 1650000 728000 542000 683000 402000 2350000 1820000 582000 1870000 1230000 659000 1490000 7270000 1630000 584000 1040000 915000 987000 1280000 4400000 558000 488000 1480000 344000 1200000 1340000 775000 1030000 3490000 1390000 L-proline Proline 632000 598000 552000 1020000 894000 2020000 6200000 588000 147000 2750000 1380000 627000 796000 1430000 2200000 905000 2760000 1670000 1460000 737000 5360000 2200000 881000 4600000 1180000 3440000 3560000 3300000 853000 2990000 2620000 L-serine Serine 48100 29500 27100 69700 69200 114000 589000 48000 37300 290000 138000 49300 108000 145000 156000 129000 229000 141000 142000 60800 1100000 130000 92800 267000 116000 158000 272000 241000 50900 129000 156000 L-threonine Threonine 66000 34100 70100 88100 87900 215000 902000 54300 56200 288000 128000 95800 62600 126000 219000 74600 367000 267000 202000 92600 741000 171000 76900 420000 129000 286000 304000 300000 61600 281000 236000 L-tryptophan Tryptophan 474000 515000 258000 161000 178000 67100 149000 644000 171000 517000 386000 123000 579000 1790000 563000 199000 113000 100000 84500 221000 1850000 156000 187000 164000 96300 259000 323000 203000 406000 986000 386000 L-tyrosine Tyrosine 189000 160000 118000 125000 116000 168000 849000 229000 90800 359000 137000 130000 199000 696000 293000 139000 440000 372000 344000 137000 1180000 181000 84800 544000 132000 305000 447000 324000 139000 468000 195000 L-valine Valine 2990000 3570000 2920000 4780000 5640000 9940000 19500000 2800000 1880000 6760000 6370000 4180000 5310000 6340000 7270000 3580000 9270000 8550000 11000000 3920000 9370000 8080000 3580000 9420000 4090000 8070000 9300000 9480000 3680000 6760000 5860000 Nicotinamide Niacinamide 642000 370000 1350000 1010000 1220000 1300000 3350000 686000 383000 1580000 1630000 497000 361000 357000 2810000 351000 2060000 1150000 1130000 718000 2260000 2400000 701000 2230000 1150000 3000000 2870000 3190000 1360000 7120000 4420000 Nicotinate ribonucleotide Nicotinic acid mononucleotide 10300000 10400000 9590000 9580000 8520000 6950000 1640000 12000000 46800 87100 10700000 7560000 11700000 10900000 8810000 9170000 2980000 5740000 5020000 7690000 8630000 6820000 9490000 4790000 9350000 7530000 9460000 7640000 8130000 9400000 8740000 O-dodecanoyl-carnitine (acyl-C12) CAR 12:0 5340 30600 48600 65900 87700 43600 74000 4460 23300 54200 8640 3450 5300 34000 87300 23500 13000 28700 8080 9160 17400 6690 14600 35000 19200 15900 36500 43700 40000 O-octadecenoyl-L-carnitine (acyl-C18:1) CAR 18:1 365000 481000 969000 94700 172000 430000 230000 364000 583000 528000 133000 441000 301000 573000 328000 740000 381000 329000 120000 2050000 141000 57900 280000 141000 237000 183000 300000 170000 297000 430000 291000 O-tetradecanoyl-L-carnitine (acyl-C14) CAR 14:0 72100 184000 226000 200000 329000 459000 401000 469000 116000 320000 217000 65200 47400 108000 214000 54900 360000 302000 116000 609000 54100 44300 163000 85800 133000 172000 222000 96900 162000 244000 228000 Pantetheine Pantetheine 311000 521000 88800 97500 104000 23700 96300 257000 150000 559000 153000 13700 333000 770000 267000 186000 60800 28700 42300 85000 999000 71300 162000 13200 53400 29500 108000 115000 143000 88400 180000 Pantothenate Pantothenic acid 298000 491000 267000 63400 139000 19600 14500 378000 7470 21500 210000 87800 414000 842000 189000 108000 41400 14900 41000 168000 129000 73400 93200 35500 22800 95700 130000 113000 379000 383000 218000 Pentadecanoylcarnitine CAR 15:0 27261.1300 22879.5700 30707.2600 80203.5400 36791.8200 31392.3400 44069.1900 41873.3900 21451.9200 19960.2000 16264.5500 14712.6900 19238.9300 21203.8800 38355.6800 21830.1200 16027.9600 39668.1700 13092.7500 97023.3400 14517.6800 12884.3800 22297.2700 13531.5100 18814.2300 32701.6800 34224.0200 18555.2300 21384.3000 34148.9700 27548.0300 Pimelylcarnitine CAR DC7:0 37264.5800 50876.6700 32283.5600 22410.7800 26998.4300 5230.2550 5044.1430 48356.9200 54871.8900 19637.2800 24959.5600 11665.2700 33707.2300 88615.2500 31897.2400 25010.4400 5346.3290 5276.7720 4847.8140 24982.2300 20729.3500 13437.9700 19362.9400 8430.4590 13314.2100 15013.3100 12856.3800 14896.0500 25660.2300 28308.6400 22715.7800 propionyl-carnitine (acyl-C3) CAR 3:0 77100 79900 51700 87500 80500 133000 249000 66700 12100 65600 65500 49200 55000 120000 73000 37100 54200 63800 81300 48600 68600 122000 68100 216000 77400 261000 196000 169000 83900 264000 158000 Serotonin Serotonin 32400 47600 24900 13500 22000 17500 23600 20600 12800 46200 20900 15600 20700 59800 12800 28800 11400 6520 7860 162000 41000 18100 13200 6530 8470 15900 13600 24900 20500 29000 21400 Spermidine Spermidine 1770000 1990000 2060000 2800000 3340000 1260000 681000 1800000 1900000 1960000 2130000 2000000 2010000 1570000 2210000 2430000 398000 632000 541000 1930000 1640000 1080000 1720000 685000 3560000 2070000 687000 1130000 2530000 3920000 1760000 Spermine Spermine 275000 334000 314000 189000 402000 23900 9970 225000 282000 160000 238000 92700 362000 248000 256000 152000 10800 6380 162000 170000 63600 165000 11800 213000 85200 41200 35700 368000 399000 193000 Sphinganine 1-phosphate Sphinganine 1-phosphate 6390 4450 6770 32500 8010 21100 10000 9500 34000 25500 33000 16200 3950 26800 17200 14900 4340 119000 12400 13100 34300 11600 8460 4410 17000 13100 15000 7050 Sphingosine Sphingosine 1500000 2380000 3000000 1680000 1650000 848000 1240000 1160000 2200000 1650000 884000 2110000 1560000 4840000 2470000 1690000 589000 1270000 990000 7020000 5240000 1210000 1060000 2580000 2740000 2720000 2040000 2440000 1610000 4960000 4960000 Sphingosine 1-phosphate Sphingosine 1-phosphate 6520 39100 38400 98800 46700 19800 17700 24500 26400 76200 37000 51900 24500 43800 34700 70400 26600 20600 27700 104000 43900 22900 30700 26600 63600 45900 56100 76300 61500 89500 66000 Tetradecanoylcarnitine CAR 14:0 72075.4500 183542.5000 225923 199545.3000 328567.5000 459452.5000 401401.5000 469252.2000 116248.9000 320335.5000 217383.3000 65235.8600 47370.9700 108467.2000 213857.1000 54930.8900 360225.4000 301945.4000 116251.1000 609377.6000 54072.5900 44317.4200 163108.9000 85767.7900 133288.6000 172307.4000 222218.9000 96857.7600 162173.7000 244397 227920.5000 Tetradecenoylcarnitine CAR 14:1 13046.9800 12399.2700 6447.2710 38770.1200 48961.0300 66792.6500 15679.1200 83540.8400 4945.6470 46341.5700 47593.3900 9361.9410 18894.5500 70625.0500 13858.4700 25427.4800 18233.9000 19670.9600 5564.2080 6121.8410 11527.9200 20871.7200 17863.1900 44778.9300 16903.2500 31089.5400 Tetradecenoyl Carnitine (acyl-C14:1) CAR 14:1 13000 12400 6450 38800 49000 66800 15700 83500 4950 46300 47600 9360 18900 70600 13900 25400 18200 19700 5560 6120 11500 20900 17900 44800 16900 31100