#METABOLOMICS WORKBENCH JFerguson_20211213_093805_mwtab.txt DATATRACK_ID:2980 STUDY_ID:ST002018 ANALYSIS_ID:AN003288 PROJECT_ID:PR001281 VERSION 1 CREATED_ON December 17, 2021, 7:18 am #PROJECT PR:PROJECT_TITLE ABO Metabolomics PR:PROJECT_SUMMARY We profiled plasma and stool metabolites in 75 healthy individuals in a PR:PROJECT_SUMMARY cross-sectional study design. PR:INSTITUTE Vanderbilt University Medical Center PR:LAST_NAME Ferguson PR:FIRST_NAME Jane PR:ADDRESS 2220 Pierce Ave, PRB 354, Nashville, TN, 37232, USA PR:EMAIL jane.f.ferguson@vumc.org PR:PHONE 6158759896 #STUDY ST:STUDY_TITLE Multi-omic analysis of the microbiome and metabolome in healthy subjects (feces) ST:STUDY_SUMMARY We conducted multi-omic phenotyping of healthy individuals, in order to ST:STUDY_SUMMARY investigate the interaction between diet, the microbiome, and the metabolome in ST:STUDY_SUMMARY a cross-sectional sample. We applied metabolomic profiling (at Metabolon Inc.) ST:STUDY_SUMMARY to plasma and stool samples in a subset of individuals (N=75). ST:INSTITUTE Vanderbilt University Medical Center ST:LAST_NAME Ferguson ST:FIRST_NAME Jane ST:ADDRESS 2220 Pierce Ave, PRB 354, Nashville, TN, 37232, USA ST:EMAIL jane.f.ferguson@vumc.org ST:PHONE 6158759896 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 18-50 SU:GENDER Male and female #FACTORS #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 - 008 Sex:Female SUBJECT_SAMPLE_FACTORS - 011 Sex:Female SUBJECT_SAMPLE_FACTORS - 014 Sex:Male SUBJECT_SAMPLE_FACTORS - 017 Sex:Female SUBJECT_SAMPLE_FACTORS - 018 Sex:Male SUBJECT_SAMPLE_FACTORS - 023 Sex:Male SUBJECT_SAMPLE_FACTORS - 027 Sex:Male SUBJECT_SAMPLE_FACTORS - 029 Sex:Female SUBJECT_SAMPLE_FACTORS - 033 Sex:Female SUBJECT_SAMPLE_FACTORS - 034 Sex:Female SUBJECT_SAMPLE_FACTORS - 035 Sex:Male SUBJECT_SAMPLE_FACTORS - 039 Sex:Male SUBJECT_SAMPLE_FACTORS - 040 Sex:Female SUBJECT_SAMPLE_FACTORS - 041 Sex:Female SUBJECT_SAMPLE_FACTORS - 042 Sex:Male SUBJECT_SAMPLE_FACTORS - 045 Sex:Male SUBJECT_SAMPLE_FACTORS - 046 Sex:Female SUBJECT_SAMPLE_FACTORS - 047 Sex:Female SUBJECT_SAMPLE_FACTORS - 048 Sex:Male SUBJECT_SAMPLE_FACTORS - 055 Sex:Female SUBJECT_SAMPLE_FACTORS - 058 Sex:Male SUBJECT_SAMPLE_FACTORS - 061 Sex:Female SUBJECT_SAMPLE_FACTORS - 064 Sex:Male SUBJECT_SAMPLE_FACTORS - 066 Sex:Male SUBJECT_SAMPLE_FACTORS - 068 Sex:Male SUBJECT_SAMPLE_FACTORS - 070 Sex:Female SUBJECT_SAMPLE_FACTORS - 071 Sex:Female SUBJECT_SAMPLE_FACTORS - 073 Sex:Male SUBJECT_SAMPLE_FACTORS - 074 Sex:Male SUBJECT_SAMPLE_FACTORS - 075 Sex:Female SUBJECT_SAMPLE_FACTORS - 076 Sex:Female SUBJECT_SAMPLE_FACTORS - 077 Sex:Male SUBJECT_SAMPLE_FACTORS - 078 Sex:Male SUBJECT_SAMPLE_FACTORS - 080 Sex:Female SUBJECT_SAMPLE_FACTORS - 081 Sex:Female SUBJECT_SAMPLE_FACTORS - 083 Sex:Female SUBJECT_SAMPLE_FACTORS - 084 Sex:Female SUBJECT_SAMPLE_FACTORS - 085 Sex:Male SUBJECT_SAMPLE_FACTORS - 088 Sex:Female SUBJECT_SAMPLE_FACTORS - 089 Sex:Female SUBJECT_SAMPLE_FACTORS - 090 Sex:Male SUBJECT_SAMPLE_FACTORS - 091 Sex:Male SUBJECT_SAMPLE_FACTORS - 092 Sex:Female SUBJECT_SAMPLE_FACTORS - 093 Sex:Female SUBJECT_SAMPLE_FACTORS - 094 Sex:Female SUBJECT_SAMPLE_FACTORS - 098 Sex:Male SUBJECT_SAMPLE_FACTORS - 099 Sex:Female SUBJECT_SAMPLE_FACTORS - 100 Sex:Female SUBJECT_SAMPLE_FACTORS - 101 Sex:Male SUBJECT_SAMPLE_FACTORS - 102 Sex:Female SUBJECT_SAMPLE_FACTORS - 103 Sex:Female SUBJECT_SAMPLE_FACTORS - 104 Sex:Female SUBJECT_SAMPLE_FACTORS - 106 Sex:Male SUBJECT_SAMPLE_FACTORS - 107 Sex:Female SUBJECT_SAMPLE_FACTORS - 108 Sex:Male SUBJECT_SAMPLE_FACTORS - 109 Sex:Female SUBJECT_SAMPLE_FACTORS - 110 Sex:Male SUBJECT_SAMPLE_FACTORS - 111 Sex:Female SUBJECT_SAMPLE_FACTORS - 112 Sex:Male SUBJECT_SAMPLE_FACTORS - 115 Sex:Female SUBJECT_SAMPLE_FACTORS - 116 Sex:Female SUBJECT_SAMPLE_FACTORS - 117 Sex:Female SUBJECT_SAMPLE_FACTORS - 118 Sex:Female SUBJECT_SAMPLE_FACTORS - 119 Sex:Male SUBJECT_SAMPLE_FACTORS - 120 Sex:Female SUBJECT_SAMPLE_FACTORS - 121 Sex:Male SUBJECT_SAMPLE_FACTORS - 122 Sex:Male SUBJECT_SAMPLE_FACTORS - 124 Sex:Female SUBJECT_SAMPLE_FACTORS - 125 Sex:Male SUBJECT_SAMPLE_FACTORS - 126 Sex:Female SUBJECT_SAMPLE_FACTORS - 128 Sex:Female SUBJECT_SAMPLE_FACTORS - 129 Sex:Female SUBJECT_SAMPLE_FACTORS - 130 Sex:Male SUBJECT_SAMPLE_FACTORS - 132 Sex:Female SUBJECT_SAMPLE_FACTORS - 133 Sex:Female #COLLECTION CO:COLLECTION_SUMMARY Participants provided a fecal sample. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Cross-sectional study, no treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Stool samples were collected within the 24 hours prior to the study visit, using SP:SAMPLEPREP_SUMMARY a stool collection kit (Commode Specimen Collection System, Fisher Scientific, SP:SAMPLEPREP_SUMMARY Pittsburgh PA). Samples were stored at 4˚C and aliquots made within 36 hours of SP:SAMPLEPREP_SUMMARY sample collection. Processed samples were stored at -80˚C prior to analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE None (Direct infusion) CH:INSTRUMENT_NAME Metabolon LC-MS CH:COLUMN_NAME Metabolon #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Other MS:MS_TYPE Other MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Metabolon #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS scaled imputed MS_METABOLITE_DATA_START Samples 008 011 014 017 018 023 027 029 033 034 035 039 040 041 042 045 046 047 048 055 058 061 064 066 068 070 071 073 074 075 076 077 078 080 081 083 084 085 088 089 090 091 092 093 094 098 099 100 101 102 103 104 106 107 108 109 110 111 112 115 116 117 118 119 120 121 122 124 125 126 128 129 130 132 133 Factors Sex:Female Sex:Female Sex:Male Sex:Female Sex:Male Sex:Male Sex:Male Sex:Female Sex:Female Sex:Female Sex:Male Sex:Male Sex:Female Sex:Female Sex:Male Sex:Male Sex:Female Sex:Female Sex:Male Sex:Female Sex:Male Sex:Female Sex:Male Sex:Male Sex:Male Sex:Female Sex:Female Sex:Male Sex:Male Sex:Female Sex:Female Sex:Male Sex:Male Sex:Female Sex:Female Sex:Female Sex:Female Sex:Male Sex:Female Sex:Female Sex:Male Sex:Male Sex:Female Sex:Female Sex:Female Sex:Male Sex:Female Sex:Female Sex:Male Sex:Female Sex:Female Sex:Female Sex:Male Sex:Female Sex:Male Sex:Female Sex:Male Sex:Female Sex:Male Sex:Female Sex:Female Sex:Female Sex:Female Sex:Male Sex:Female Sex:Male Sex:Male Sex:Female Sex:Male Sex:Female Sex:Female Sex:Female Sex:Male Sex:Female Sex:Female (15:2)-anacardic acid 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 7.1270 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 1.1530 0.0699 0.0699 0.0699 0.0699 0.8470 0.0699 0.0699 8.7165 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.5969 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 0.0699 4.8493 0.0699 0.0699 0.0699 0.4803 0.0699 0.0699 0.6551 3.6468 0.0699 0.0699 5.9763 0.0699 0.0699 0.0699 0.0699 0.0699 0.7057 1-(1-enyl-oleoyl)-GPE (P-18:1)* 0.4323 0.7151 0.6184 0.4491 0.9870 1.6319 0.4072 0.8287 0.3217 0.7987 0.4095 1.5432 0.3860 1.9069 2.4252 1.8071 0.5015 0.6024 0.2261 1.8824 1.0099 1.2291 1.4213 0.8542 0.3554 0.6056 0.5571 0.7785 0.6198 0.9901 0.6260 2.5683 3.0443 0.9275 1.1426 1.7290 1.2701 2.1150 0.4800 0.8115 0.4782 0.6900 1.0466 1.7073 0.2428 0.6217 1.2686 0.8105 0.6279 0.5059 1.7463 1.1544 0.6778 0.2261 4.8750 1.6493 2.1794 2.2271 1.1602 0.6060 5.8842 0.8820 1.3335 1.1063 1.7335 2.2060 2.0937 1.0852 1.9602 1.6030 0.6479 1.1619 7.5777 0.3417 1.2337 1-(1-enyl-palmitoyl)-GPE (P-16:0)* 17.8664 0.5133 0.7950 0.7571 1.0350 1.9857 0.7384 0.7173 0.6169 1.0000 0.9011 1.9928 0.4707 14.0286 2.4497 5.0283 0.2965 1.8879 0.6428 3.0219 1.9881 1.6234 8.5727 0.2340 1.0121 0.7954 0.4228 0.3780 1.0739 1.8838 1.2279 1.8434 3.3173 0.5606 0.9470 1.9070 1.6229 1.8613 0.6358 0.5631 0.4719 0.9595 0.4702 1.7408 0.7608 0.3880 3.0899 1.8337 0.8987 0.5956 0.6685 1.8517 0.6058 2.4986 4.8602 1.5485 3.2266 0.6477 0.4581 0.3499 1.2949 1.1044 0.4913 0.9576 1.2253 1.4261 9.7045 1.5416 0.7023 0.3262 3.4010 0.3343 17.9624 0.6044 0.8439 1-(1-enyl-stearoyl)-GPE (P-18:0)* 1.7814 0.3027 1.3477 0.5589 1.5375 3.1483 1.6471 0.9855 0.1288 1.6036 0.3404 4.8304 0.7821 2.5426 0.6553 4.9252 0.2952 0.7065 0.6044 3.9166 1.8721 2.8642 0.6678 0.2345 2.4346 0.8369 0.4659 2.2782 0.2982 1.5813 1.3819 0.3226 0.5947 0.7226 2.4041 2.1572 1.0798 3.9906 1.0845 0.5079 0.9348 1.2365 0.8161 1.3424 0.7348 1.0000 2.3636 0.2852 1.4736 0.4027 1.8993 3.1181 0.8276 0.1558 2.1688 3.2605 3.4873 0.6736 0.3935 0.1458 0.7384 0.3970 0.3659 0.6239 2.2945 1.4999 2.4217 2.3747 1.3941 2.0065 0.4765 0.8706 4.7514 0.5784 0.8456 1,11-undecanedicarboxylate 1.4151 5.9959 0.8396 1.5147 0.7069 2.4929 1.3442 0.7753 0.8894 1.0986 0.3757 1.1522 1.1673 0.5188 1.0606 1.0000 0.9031 0.5643 1.8257 0.6690 0.6535 0.8278 1.2090 1.5476 0.8272 0.4901 1.5649 1.9590 1.4006 1.0507 0.3169 0.6353 0.4080 0.7546 1.0853 0.6357 1.7742 0.5607 1.9019 0.8278 1.7065 5.9971 1.4001 0.6981 0.8869 0.5733 1.3753 0.6816 0.8086 0.8861 1.8967 1.0223 0.8006 1.3354 6.5627 0.6137 0.6123 0.9797 0.8766 1.2956 0.9735 3.3394 0.6903 0.7262 1.1076 1.2891 0.7269 1.8378 0.5749 1.0442 2.8827 1.3539 1.4778 1.4187 0.6283 1,2,3-benzenetriol sulfate (1) 0.1266 0.1266 0.1266 0.6871 0.1266 0.1266 0.1266 5.2154 0.1266 2.5912 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 1.0791 0.1266 0.1266 7.7743 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 19.6482 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.2752 0.1266 0.1266 0.1266 0.1266 0.3064 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.1266 0.9209 0.1266 0.1266 0.1266 0.1266 2.7004 0.1266 0.1266 0.1266 0.4934 0.1266 0.1266 0.1266 0.1266 0.1266 1,2,3-benzenetriol sulfate (2) 0.2846 0.2846 0.2846 0.6252 0.2846 0.2846 0.2846 4.8253 0.2846 2.7750 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.5808 0.2846 0.2846 8.3126 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 26.9850 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.3781 0.3071 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 0.2846 1.3748 0.2846 0.2846 0.2846 0.2846 3.8411 0.2846 0.2846 0.2846 0.5165 0.2846 0.2846 0.2846 0.2846 0.2846 1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3) 0.1162 0.2860 5.2490 1.9128 0.1162 0.3275 0.1162 36.4782 0.1162 1.0000 0.1162 0.4847 0.1659 9.9894 0.1162 0.1162 0.1162 0.1915 0.1162 0.1162 0.1162 0.1881 0.1162 0.1162 1.7849 0.5162 1.4265 3.1811 0.1162 0.1162 0.1268 0.5683 0.1162 0.1162 0.1162 0.1162 0.1162 9.0203 2.8937 0.1162 42.4203 0.1162 0.1985 0.1162 0.2583 1.5156 0.1162 0.1162 1.2232 11.6112 0.8483 0.1162 0.3166 0.1162 0.1162 0.1162 0.1162 5.4172 0.1162 0.1162 1.8299 0.1162 0.1162 0.1162 0.1282 0.1241 0.1162 0.1162 0.1162 0.2269 0.1162 0.1162 4.2659 1.1265 0.1162 1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)* 0.1058 1.0570 35.6020 4.7537 0.6847 0.5055 0.2115 84.5293 0.1157 4.8352 0.1058 1.6360 0.5352 30.7435 0.1058 0.1254 0.1058 1.8654 0.7715 0.1058 0.1470 0.1058 0.1058 0.1058 6.8373 1.6476 2.1845 8.0731 0.1058 0.4343 0.5473 0.7907 0.1058 0.1058 0.1058 0.1058 0.1969 92.5401 5.6018 0.1058 89.5989 0.1327 1.2034 0.5769 0.5893 1.3294 0.3506 0.2961 4.2262 10.1236 2.6903 0.1058 1.5278 0.1058 0.1058 0.2767 0.9663 10.0014 0.1058 0.1058 1.8533 0.1251 1.0337 0.3573 0.5463 0.3601 0.1058 0.1251 0.1515 0.1058 0.1786 1.3381 2.3808 1.5979 0.1058 1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)* 0.3901 0.7250 1.9277 2.5446 0.1822 1.2024 0.6164 23.9495 0.6667 1.5255 0.4814 2.1834 0.3231 1.4367 0.1822 0.1822 0.6394 0.5849 0.5929 0.7459 0.5602 1.4528 0.1822 0.1822 3.2010 4.7095 0.7542 2.3437 0.1822 0.3176 0.1822 0.9463 1.3607 0.2023 2.3400 0.3032 0.4849 1.0537 2.8368 0.1822 2.6990 0.4013 0.7459 0.7632 8.5932 3.1791 2.6058 0.1822 0.3365 12.6107 2.7575 0.8008 1.1464 0.1822 0.5151 0.1822 2.6539 40.6296 0.5437 0.5883 5.4264 0.1822 0.1822 0.4390 2.5276 0.8212 1.9748 0.5205 0.1822 3.0940 0.1822 1.6254 0.6668 2.4775 0.1822 1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)* 0.3455 2.0638 4.9830 2.2287 0.6603 0.9184 0.7553 24.8013 0.8615 3.4693 0.1604 2.5780 0.4673 21.0354 0.3035 0.3326 0.7536 1.4232 0.9756 0.6543 0.6608 1.2969 0.1604 0.1846 5.4521 3.4486 1.4196 4.2354 0.2625 0.5586 0.4973 0.7312 0.9736 0.1604 1.5916 0.3198 0.4094 6.8867 2.4729 0.4465 2.6601 0.2880 1.3757 1.0244 2.3810 2.5664 2.3310 0.1604 0.9368 4.2486 1.8175 1.1383 1.5190 0.3009 0.4900 0.4416 2.8969 38.1046 0.7458 0.1604 3.8720 0.3769 1.2559 0.3965 1.6315 0.5990 2.9151 0.6130 0.2399 3.3966 0.4823 1.2978 0.7878 3.7963 0.1604 1,2-dilinoleoyl-GPC (18:2/18:2) 2.0151 4.3440 1.0552 0.9814 0.3346 3.4112 0.1729 0.9602 1.4064 0.2551 0.2714 0.9549 0.3709 0.4208 18.0087 0.3248 8.3503 0.8434 1.6751 0.0566 0.4938 11.9629 0.0566 2.3499 1.0186 0.0566 2.1215 1.2947 0.0566 4.5274 3.2850 8.6192 0.4833 2.4930 5.5548 4.3918 3.0734 0.6589 11.2820 0.5029 0.3309 0.6300 0.1004 1.5401 0.5339 38.0040 0.3817 0.3366 0.9475 0.2511 7.9392 6.0566 5.0327 10.3752 8.0902 0.1367 0.4659 2.0154 1.7319 4.3168 25.6888 0.3397 0.2957 0.8686 0.2964 0.3821 0.5039 0.7954 0.4272 49.7734 0.1727 0.4504 39.2000 6.7158 75.4698 1,3,7-trimethylurate 1.0149 12.4756 0.1628 2.5854 1.9982 0.6097 0.4109 0.5170 1.6378 0.7942 1.9056 0.1660 0.0148 0.0580 0.0148 0.0871 2.9626 2.8974 1.8103 1.5152 0.1447 0.7733 3.1083 6.2219 1.6770 1.0000 0.3291 1.5960 0.5026 13.1167 12.7103 0.0148 0.7865 0.2915 0.2961 1.0261 4.4541 0.2169 0.9715 0.3935 1.1138 1.1053 0.6700 15.7680 0.0425 3.0432 0.6184 5.6272 0.6097 2.0728 0.1674 2.0630 29.2174 3.2634 1.4041 0.2617 0.6661 0.2801 1.3226 0.4881 0.5928 0.3980 2.1526 4.6340 13.2052 0.5543 0.0232 2.1483 3.6324 2.1034 1.4957 0.6830 0.2823 0.8098 0.0788 1,3-dimethylurate 1.0252 1.6102 0.3308 3.5556 0.0900 0.4577 0.0900 0.8965 2.1403 0.2595 2.4502 0.0900 0.0900 0.0900 0.0900 0.0900 0.0900 5.6438 1.0000 0.1178 0.0900 0.4372 2.6790 9.2963 4.7613 0.0900 0.0900 4.0782 0.3100 7.7249 0.8698 0.0900 0.2911 0.5571 0.0900 0.4606 2.7113 0.0900 1.6772 0.3415 3.5186 0.0900 0.8529 2.7203 0.0900 2.1736 0.5301 2.1511 0.5746 3.3619 0.0900 0.0900 2.5363 0.9436 0.2818 0.0900 0.0900 0.0900 0.9239 0.2570 1.5050 0.8088 6.4008 3.7035 3.2874 0.0900 0.0900 1.1158 0.9779 4.8866 0.0900 0.4013 0.6275 0.6866 0.0900 1,3-propanediol 5.3525 0.3953 0.4000 1.4882 0.1221 0.1221 0.1469 18.7889 1.7742 0.1221 0.1221 0.5609 0.3980 0.8228 1.0689 0.1221 1.0370 0.1221 0.1221 0.1221 1.0000 0.8101 0.1221 0.4303 0.1221 0.1221 1.7280 3.8259 0.1221 0.1221 0.1221 0.1221 0.1221 0.1221 0.1221 0.1221 7.4770 1.4036 0.4949 0.6060 3.2871 0.1221 0.2599 0.1221 0.5778 0.2001 1.3911 0.1221 0.5582 1.3725 0.6007 0.1221 0.1999 4.6765 1.1764 0.5351 8.4052 5.8913 0.1221 1.7873 0.8390 1.1845 0.6196 4.7776 3.6300 6.5985 0.3128 0.1221 0.1221 17.8697 0.1221 0.2963 0.6724 0.1221 0.1221 1,7-dimethylurate 0.9929 0.0338 0.9660 2.7666 1.8341 1.5317 0.3992 1.1450 3.7121 0.6960 1.4706 0.0970 0.0293 0.0307 0.0727 0.3475 0.4856 12.0406 4.3728 2.9285 0.1635 0.6815 2.5842 7.6206 4.1688 0.7628 1.0868 3.5513 0.5422 0.0182 1.2358 0.0182 0.1871 0.0182 0.4262 2.9415 1.7950 0.2536 5.1069 0.4063 3.6750 0.6269 2.3317 0.0182 0.0855 4.8788 0.6246 0.2231 1.0554 2.6637 0.2675 0.2436 0.0453 0.1316 1.7052 0.3412 0.2305 0.5674 2.8448 1.2221 2.2089 1.3863 2.5511 6.7741 1.6388 0.8259 0.0182 1.9033 0.0182 3.3570 0.0182 0.9030 0.6096 1.0071 0.0182 10-heptadecenoate (17:1n7) 1.3082 2.1181 1.0923 1.5411 0.6288 0.3594 0.4194 0.8657 2.5302 0.5742 1.3045 0.4605 0.6817 0.6501 0.8293 1.0991 1.7426 1.2409 0.5972 0.6824 1.1904 1.5791 0.6828 3.3204 0.3833 0.5224 0.6031 11.4943 0.6808 0.9640 0.9222 1.1822 0.6849 1.8184 0.9483 1.5189 0.5414 0.5357 0.5795 1.0846 0.6879 0.6510 2.9288 1.5761 1.6405 0.2956 0.9433 1.6353 0.3730 0.9425 1.8190 0.6414 1.5073 1.1004 0.6914 0.9895 1.2066 1.5897 1.4586 1.1834 3.4001 1.0740 0.8166 1.3819 0.6629 1.0852 2.3918 0.4573 1.2896 9.2048 0.3097 1.8219 0.5997 1.0000 1.2807 10-hydroxystearate 0.5857 5.7342 2.4321 0.4800 0.2040 0.5022 2.5309 2.5360 1.9081 1.5512 0.3501 1.6458 1.3571 2.4483 2.0319 0.3713 1.7184 0.9080 0.2434 1.1039 0.4952 2.6123 0.5611 2.3618 0.2996 1.1750 0.7392 4.9437 0.2465 2.2841 0.1706 0.5170 0.2838 0.9034 1.4685 1.6923 0.7626 0.5139 0.4133 0.9653 1.0320 1.2792 4.5659 0.2785 0.7655 2.6298 1.7491 0.0912 0.5132 0.5695 1.5000 0.2173 4.6065 0.1360 0.6141 1.0366 1.1691 1.0000 1.0162 1.1394 0.3839 5.0320 3.2011 2.3824 0.5197 1.0815 0.1673 0.3114 3.1265 5.7106 0.9652 0.6749 0.6206 0.5162 3.7786 10-nonadecenoate (19:1n9) 2.4101 3.6483 1.5559 1.3318 0.3191 0.6613 0.7676 1.3047 2.9635 0.4085 1.0542 0.4299 0.9571 0.4198 1.4136 0.8191 3.3019 1.4332 0.4626 0.8966 1.1839 2.9902 0.6651 2.6724 0.5353 0.6404 0.6714 9.8045 1.5397 1.0242 0.4426 0.8752 0.8002 1.0190 0.9276 0.9862 0.4257 1.2494 0.7951 1.2573 0.3817 0.8706 2.6856 0.8693 2.7886 0.4795 1.0959 0.8349 0.4998 0.6122 2.3895 0.4786 5.5381 0.7869 1.4490 1.4426 1.4652 2.3368 0.8255 2.8031 2.1882 1.0913 1.0000 2.2209 0.8215 1.0939 1.3735 0.4950 1.2823 5.8471 0.2504 0.7275 0.8234 1.2214 0.9644 11-ketoetiocholanolone sulfate 0.5984 0.0928 0.0928 2.3235 0.0928 0.0928 1.5214 0.0928 0.0928 3.5763 0.0928 3.0398 0.0928 0.0928 1.0544 0.0928 0.0928 0.0928 0.0928 0.0928 2.0637 0.6929 0.0928 3.7319 0.0928 1.8541 0.3199 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928 0.9528 0.2975 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928 1.0000 0.0928 0.0928 0.0928 0.5221 0.0928 0.0928 0.0928 0.0928 0.0928 0.0928 0.2907 0.8050 0.1447 0.0928 0.0928 0.8858 0.0928 0.0928 1.6508 2.6417 0.0928 2.5308 0.0928 0.0928 0.0928 1.0603 0.0928 0.7518 0.0928 12,13-DiHOME 4.5128 0.9822 0.9089 2.4018 0.4428 1.7123 0.7830 2.0043 0.6363 1.0336 1.4459 2.5462 1.3295 1.1045 0.9360 0.2008 0.8412 0.0402 0.9061 0.0986 0.9834 0.5053 2.0319 3.7067 1.5683 1.2240 0.2052 3.2284 0.1959 0.3692 0.2883 1.3998 1.7844 0.4521 0.5035 0.2189 0.9117 0.8206 0.3842 1.0855 1.3211 3.5665 2.0008 0.2330 3.2159 0.5999 1.0166 0.7492 2.3472 1.1619 0.4962 2.0395 0.0402 2.5278 1.6241 0.4444 0.0402 2.9696 1.6363 0.0605 1.2100 0.0402 0.3713 0.0402 1.4244 1.6391 2.7906 1.0269 0.1937 3.1870 0.2220 0.9225 0.4344 0.8640 0.0402 12-dehydrocholate 91.9828 0.6686 150.2988 5.8126 0.2048 0.2048 0.2106 56.2539 0.3609 0.6907 0.4582 1.6065 0.9493 1.8622 0.2048 0.2048 0.2048 0.2048 0.9634 0.2048 0.9502 1.0000 0.2048 1.2811 37.5142 1.3192 0.2707 162.6528 0.2048 1.3714 0.2048 285.2190 1.1507 0.2048 0.2048 0.3495 0.4172 71.7851 1.7287 1.7454 2.0934 0.2048 0.3705 0.6499 160.6037 0.8691 0.7691 0.2048 0.3127 3.9178 0.3188 5.4137 0.2782 81.3823 0.2048 1.0684 0.3177 144.9879 0.2048 0.2048 105.7408 0.3977 0.2048 125.4698 2.3187 4.5195 1.1848 0.5287 0.2048 0.6954 0.3655 0.7123 0.7405 0.9175 0.3187 13-HODE + 9-HODE 0.7656 80.1646 0.8358 3.9807 0.1128 2.1248 0.6991 1.5601 2.4950 2.3378 2.8856 2.7736 1.9384 1.4558 3.7343 0.1128 0.9227 0.2786 0.1128 0.3065 0.5137 1.5973 0.2409 0.9540 0.8324 0.8229 0.4525 4.8377 0.1741 0.7804 0.3334 1.0832 0.6281 0.2317 0.1128 0.3893 3.5080 0.6918 0.8068 0.6939 5.5345 16.6090 5.1048 0.3164 1.8821 1.0616 0.9432 0.1128 0.9542 1.0295 5.1756 0.6730 3.7165 1.7646 1.9195 1.0134 0.5702 7.1653 1.5886 0.9866 0.9527 7.5672 0.1128 1.5318 1.4772 1.1993 0.3780 0.3805 0.1128 18.3322 0.1563 0.9821 0.1128 4.5070 0.3354 13-methylmyristate 1.4278 0.9252 0.7976 0.8684 3.4302 0.3899 0.4977 0.5873 1.4460 0.7854 3.2408 0.3413 0.3398 0.5921 1.3312 4.3211 0.9829 6.7153 2.0564 5.2971 3.0386 0.8663 2.4310 2.1098 0.2167 0.3497 0.9575 1.0000 1.1962 1.8505 0.7749 1.0838 3.4173 3.1825 1.4037 2.8987 0.6249 0.1485 0.4312 1.5283 0.2681 0.3303 0.2980 1.3310 0.4001 0.2173 0.9732 3.4680 0.7080 1.5265 1.7533 1.1291 0.9623 3.6934 0.7832 1.8553 1.7422 0.7644 3.5040 0.3981 0.5608 1.4696 1.1639 0.3935 0.3889 0.5670 4.4980 0.6857 3.4980 0.6366 1.6180 1.1418 1.3774 0.5276 3.1965 16a-hydroxy DHEA 3-sulfate 2.1222 0.0367 1.8092 2.0279 0.0367 0.0367 0.0367 1.0061 0.0367 1.3257 0.0367 0.7737 0.0367 1.1074 1.3312 0.0367 0.0367 0.0367 0.0367 0.0786 0.3338 0.3057 0.0897 0.0367 1.6005 1.2812 1.6035 0.5162 0.7724 0.0367 0.0367 0.4952 0.0367 0.0367 0.0367 0.0367 1.9751 0.4488 0.0367 0.0367 0.0367 0.0367 0.0367 1.7403 1.4955 0.6096 0.0367 1.3279 0.3704 0.2314 0.0367 0.0367 0.0367 0.0367 0.0367 0.0367 0.2477 1.6131 0.0367 0.0367 0.7209 1.4667 0.0367 0.3587 0.9939 1.2917 0.0367 2.4345 0.0367 0.6645 0.0367 8.9267 0.0367 0.6653 0.0367 17alpha-hydroxypregnenolone 3-sulfate 1.6998 0.0766 0.0766 2.5128 0.0766 0.0766 3.9833 0.0766 0.0766 4.1763 0.0766 1.5864 0.3368 0.0766 0.6205 0.0766 0.0766 0.0766 0.0766 0.0766 2.4876 1.4248 0.2972 1.6562 0.0766 1.0000 0.0766 0.0766 0.0766 0.0766 0.0766 0.5465 0.0766 0.0766 0.0766 1.9389 1.9025 0.0766 0.0766 0.0766 0.0766 0.0766 0.0766 0.2501 0.4075 0.0766 0.0766 0.0766 0.3964 0.0766 0.4096 0.1069 0.0766 0.3381 0.0766 0.0766 0.0766 2.2357 0.0766 0.0766 0.1146 0.1553 0.0766 0.4694 4.3661 4.6518 0.0766 3.8910 0.0766 0.3364 0.0766 2.9700 0.4722 1.7549 0.0766 17-methylstearate 0.9257 0.7657 0.7499 0.2879 1.1063 0.5860 0.3306 0.4315 2.4781 0.8211 1.0608 0.0885 0.2594 0.6905 0.3549 1.3344 1.9619 1.0303 0.5312 2.7299 1.0000 0.4090 1.2145 2.8765 0.4556 0.3613 0.6388 1.1951 1.1789 0.2891 1.1772 1.5776 1.1504 2.4264 0.8274 2.7083 0.3542 0.9870 2.7214 3.8148 0.5861 0.3370 0.1775 1.0798 2.6955 2.3525 1.1084 3.2015 0.5514 2.5082 0.5368 1.7254 1.9988 1.0736 0.6836 1.9301 1.6542 0.3696 1.4481 0.4234 0.9965 0.3146 2.8775 0.4882 0.1453 0.5667 4.3143 0.5019 4.7705 1.9343 0.6486 2.4888 3.1435 0.3015 1.4733 1-arachidonoyl-GPC (20:4n6)* 1.0573 0.1031 0.5496 0.1850 0.1748 0.1031 0.1031 0.1031 0.4151 0.1031 0.1031 0.2435 0.1031 0.1031 10.1447 0.1031 4.7777 0.1403 0.1031 0.1031 0.1031 6.2315 0.1031 1.1625 0.1031 0.1031 0.1031 0.2979 0.1031 2.1956 0.1031 3.5729 0.1031 0.9427 3.4840 2.4887 0.3218 0.1817 0.6885 0.2667 0.1031 0.1031 0.1031 0.1031 0.1031 0.1031 0.1031 0.1031 0.3502 0.1031 1.8096 0.1031 0.3776 3.5378 4.7265 0.1031 0.1031 0.1031 0.8190 2.1277 9.5385 0.1031 0.1031 0.4927 0.1031 0.1031 0.1031 0.4150 0.1031 18.6739 0.1031 0.1031 18.8223 3.0527 28.9765 1-dihomo-linoleoylglycerol (20:2) 0.5752 0.2692 0.2692 0.2692 0.2692 0.2692 0.2692 1.0016 0.5803 0.2692 0.2692 1.8575 0.4896 0.2692 0.2692 0.8406 1.7459 0.2692 0.2692 0.2692 1.1641 4.8410 0.2692 0.2692 1.1857 0.2692 0.2692 2.7703 0.2692 0.2692 0.2692 0.8897 0.2692 0.2692 0.2692 0.4290 0.2692 0.9394 0.2692 0.2692 2.0813 0.2692 0.2692 0.6385 1.2654 0.7440 0.2692 0.2692 0.2692 0.9077 0.2692 1.3083 0.2692 0.2692 0.7654 1.1043 0.2692 2.0801 0.2692 0.2692 0.9984 3.5696 0.2692 0.2692 0.3499 1.1713 0.2692 0.2692 0.2692 8.3767 0.2692 0.7366 0.4490 3.4073 0.2692 1-linolenoyl-2-hexadecatrienoyl-galactosylglycerol (18:3/16:3) 0.0795 0.0795 0.3648 3.0401 0.0795 2.5776 0.0795 38.7685 0.0795 48.2075 0.0795 0.3293 0.2151 71.6619 0.0795 0.0795 0.4233 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 0.1712 0.0795 7.8202 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 4.3207 6.1967 0.0795 206.5420 0.0795 0.9541 0.0795 0.0795 0.0795 0.0979 0.0795 0.0795 44.8630 0.0795 0.0795 0.0795 0.0795 0.0795 0.8925 0.0795 1.0459 0.2764 0.0795 0.0795 0.0795 0.0795 0.0795 0.0920 0.0816 0.0795 0.0795 0.0795 0.0795 0.0795 0.0795 5.2748 0.0795 0.0795 1-linolenoylglycerol (18:3) 0.8311 4.7228 0.1294 2.3339 0.7732 1.3645 0.1294 8.7688 0.5769 0.1294 0.2231 6.3469 0.8764 0.2658 0.1294 0.1523 3.6425 1.2365 13.3310 0.1294 0.1294 3.8093 0.8098 0.2774 2.2841 0.7290 1.2394 11.7452 0.1435 0.1294 0.1294 2.6126 0.8010 0.1294 0.1294 0.1294 0.6934 3.1826 30.4267 0.3839 0.9585 0.3099 3.2302 1.1287 0.9772 1.2167 0.1554 0.1294 0.1294 0.5971 1.3735 0.1294 0.8557 1.0228 0.3817 4.6308 0.6639 2.0061 0.7297 0.1294 7.4662 4.1528 9.1066 1.4775 0.4241 0.2727 0.1294 0.1294 0.1294 0.4984 0.1294 2.1569 0.3214 3.1221 0.1294 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* 1.1481 0.1142 0.5487 0.1286 0.1873 0.1142 0.1142 0.1142 0.5253 0.1142 0.1142 0.3624 0.1142 0.1142 12.6487 0.1142 5.7390 0.2054 0.1142 0.1142 0.1142 7.6345 0.1142 1.4827 0.1142 0.1142 0.1142 0.4099 0.1142 2.1412 0.1142 4.8236 0.1142 1.0795 3.9419 2.8075 0.4752 0.2109 0.8261 0.1600 0.1142 0.1332 0.1142 0.1142 0.1142 0.1142 0.1142 0.1142 0.2852 0.1142 2.2843 0.1142 0.3545 4.5412 5.7197 0.1142 0.1142 0.1520 0.9205 2.3428 13.5864 0.1142 0.1142 0.6437 0.1142 0.1142 0.1142 0.4669 0.1142 29.6054 0.1142 0.1142 26.2991 4.1284 42.6493 1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:2/18:3)* 0.1677 0.2779 3.7302 1.1558 0.1677 0.1677 0.1677 7.5503 0.1677 3.0463 0.1677 1.0927 0.1677 1.6458 0.1677 0.1677 0.1677 0.1677 0.1677 0.1677 0.1677 0.2751 0.1677 0.1677 2.3343 0.9073 0.8383 2.1072 0.1677 0.1677 0.1677 0.6202 0.2047 0.1677 0.1677 0.1677 0.1677 1.8955 2.4054 0.1677 3.9242 0.1677 0.1677 0.3441 1.1819 2.8219 0.8472 0.1677 0.1677 4.1133 0.8369 0.1677 0.3967 0.1677 0.1677 0.1677 0.8436 14.3290 0.1677 0.1677 0.8997 0.1677 0.1677 0.1677 0.3234 0.1677 0.2669 0.1677 0.1677 0.1677 0.1677 0.1677 0.5277 2.3821 0.1677 1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/18:3)* 0.1796 1.0000 8.6299 1.2468 0.1796 0.1796 0.1796 14.8869 0.1796 6.0004 0.1796 0.9619 0.4168 7.7005 0.1796 0.1796 0.1796 1.1502 0.1827 0.1796 0.1796 0.1796 0.1796 0.1796 6.2383 0.8949 0.9255 5.2308 0.1796 0.1796 0.1796 0.1796 0.1796 0.1796 0.1796 0.1796 0.1796 14.5530 3.2560 0.1796 7.8906 0.1796 0.3857 0.7932 0.7086 1.8863 0.4129 0.1796 0.1796 3.1207 0.1796 0.1796 0.7103 0.1796 0.1796 0.1796 1.6333 13.9188 0.1796 0.1796 0.1796 0.1796 0.1796 0.1796 0.2602 0.1796 0.4802 0.1796 0.1796 0.1796 0.1796 0.3977 0.1796 0.4908 0.1796 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.4317 0.2899 0.2899 3.1533 0.2899 1.3345 0.2899 0.7267 0.2899 0.2899 1.7847 0.2899 0.6734 0.8908 0.2899 0.6038 0.7759 0.2899 0.8473 0.3464 1.7184 0.2899 0.5175 1.0000 0.7120 1.3830 0.2899 37.2934 0.2899 0.2899 0.2899 0.2899 0.9855 0.2899 41.2317 0.2899 0.2899 0.2899 0.2899 0.8750 0.2899 1.1473 2.1231 1.5188 0.2899 0.2899 0.7334 0.2899 0.6457 3.7137 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 0.2899 8.2811 0.2899 0.2899 6.5306 1.8075 10.5928 1-linoleoylglycerol (18:2) 0.9060 23.8067 0.1472 6.3015 0.1961 2.0561 0.1000 7.6336 3.5404 0.0571 1.0000 4.7565 2.7610 0.4277 11.6670 0.3741 9.4151 0.1879 4.7101 0.3785 0.3176 32.1213 0.0813 0.3163 3.4002 0.8170 2.2085 6.3141 0.1710 0.2424 1.4782 0.6327 0.6090 0.0629 0.3010 0.2281 1.3121 4.3060 1.5573 0.0932 3.4167 1.5169 2.8405 0.6684 2.2925 1.0636 0.1691 0.0597 0.1707 0.4100 6.0689 1.7018 1.1567 2.1313 0.4731 1.3292 1.5164 8.6166 0.6044 2.8734 8.6130 1.0988 0.7202 4.0010 0.8916 1.7402 0.4735 0.2782 0.3523 18.7913 0.0393 0.8719 0.0732 22.7708 0.4669 1-linoleoyl-GPC (18:2) 0.3353 1.0166 0.3353 1.0000 0.3353 0.3353 0.3353 1.0355 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.4443 0.3353 0.3353 0.3353 0.3353 0.3353 3.6100 0.3353 0.3353 0.3353 0.3353 0.3353 0.3446 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 1.0248 0.4156 0.3353 0.3353 0.3353 0.3353 2.1818 0.3353 14.2397 0.3353 0.7760 0.3353 0.3353 1.9969 0.3353 0.6987 0.3353 0.3353 0.5508 0.3353 1.4349 0.3353 0.3353 0.4078 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 0.3353 1-linoleoyl-GPE (18:2)* 1.0000 1.6572 0.5106 2.2983 0.1600 1.6035 0.1600 1.7763 0.2280 0.1600 0.5796 0.9245 0.2215 1.9002 2.7984 0.3131 1.4471 0.6214 0.6321 0.1600 0.4945 2.3262 0.1600 0.5091 11.4435 1.0630 1.0096 1.1556 0.1600 0.6636 0.9110 1.6910 0.1600 0.6595 1.0808 0.8934 1.1423 3.7097 2.3088 0.3995 0.9716 0.1600 0.2181 0.6534 2.9243 18.4861 0.3633 0.4986 0.1600 0.6162 1.2723 1.8286 1.0377 1.3658 1.7921 0.1600 0.2939 3.8618 0.1600 0.8614 5.9125 0.1600 0.4189 2.7740 0.3836 0.6778 0.3239 0.3253 0.1600 4.6153 0.2873 0.3325 6.0795 1.3584 7.5735 1-margaroylglycerol (17:0) 3.2555 0.6838 0.5547 1.3171 2.0148 0.8245 0.3884 1.4883 2.2147 0.3761 0.4199 0.3284 0.3284 0.4951 1.5611 1.4329 1.6434 0.8212 0.5151 1.5734 1.3327 1.3991 0.5207 0.6726 0.3284 0.5144 0.8757 2.5503 1.6519 0.8711 1.8044 2.0547 0.9494 0.9918 1.1172 0.6850 0.3284 0.7750 0.6957 0.6638 4.8796 0.3842 0.5251 0.7693 0.8856 1.3122 0.6828 1.1226 0.3284 1.6725 0.8769 2.0655 0.3603 1.6454 0.5834 0.9029 0.6467 1.4053 0.8131 0.9567 2.9847 1.3721 1.3861 2.5089 1.1555 1.1484 1.0082 0.7475 1.2476 1.1679 1.4587 1.1544 1.9996 0.3284 0.7679 1-methyladenine 0.6049 0.9246 1.1244 1.1939 0.6352 0.8118 0.9344 1.1341 1.4191 1.2519 1.1914 1.1564 0.8601 0.8773 1.2144 1.4422 1.7703 0.5897 1.1860 0.6200 0.4832 0.3303 1.3478 2.6478 0.3600 0.8001 1.2128 1.3329 1.0152 1.2942 0.6504 1.4254 0.7386 0.7577 0.3577 0.7570 0.9650 0.4689 1.4441 1.1630 0.9140 1.0000 0.7604 1.4895 0.7661 0.3146 1.9824 4.3424 0.9773 1.2145 1.6741 0.8925 0.3320 4.9246 0.8914 0.5490 1.0290 1.2530 1.0234 0.9842 0.3816 2.6989 4.2280 0.5555 1.0142 1.6314 2.1129 0.9396 0.5024 2.4479 1.0531 0.7264 1.8078 0.5208 0.5142 1-methyl-beta-carboline-3-carboxylic acid 0.2541 0.2032 0.5614 1.0502 1.2617 0.7311 1.3702 0.2032 1.4433 0.5726 3.1948 0.2032 1.3882 0.7035 1.2832 1.5794 0.7128 1.0557 1.8327 0.9106 0.9758 1.1436 3.6550 0.6483 0.2032 0.2032 0.2032 0.5112 0.9276 1.0739 0.4225 1.2136 3.6746 0.7270 1.7430 0.4517 0.2752 1.0242 0.2032 1.6837 1.6976 2.4858 0.2417 1.3207 0.9352 0.2032 1.9307 2.2897 0.9070 0.4233 0.5421 0.2914 0.5485 1.3580 2.4484 0.5862 1.1834 0.2301 1.0784 0.7758 0.3956 0.3548 1.1662 0.2799 2.3492 0.8022 30.8515 0.2032 1.2974 0.2032 0.9274 0.3830 0.8273 1.3327 69.9181 1-methylguanidine 0.6093 0.5018 1.2921 0.2161 1.0929 1.1683 1.2908 0.7671 0.3026 1.7110 0.6814 0.6253 0.3607 0.3181 3.0147 3.9877 0.8097 0.7281 0.8180 2.7593 0.4746 1.5304 2.1602 2.8711 1.4814 0.9099 0.5710 0.4427 1.0481 1.9611 0.8010 1.3988 0.6242 0.7745 0.2102 1.6107 0.2375 0.8941 0.1689 1.9466 2.8508 0.2126 0.1689 1.4215 1.9403 0.1782 0.7111 3.9372 0.3247 0.4136 0.3594 0.8798 0.7686 2.5386 2.1430 1.0649 1.0000 2.1382 0.5362 1.9719 1.3777 0.8159 1.6338 0.5910 0.4609 1.0309 2.2759 1.2860 2.3055 1.7947 1.2859 0.2139 1.3095 0.1689 1.3920 1-methylhistamine 1.3443 0.0890 25.8034 0.0890 0.0890 0.0890 0.1373 1.0281 0.2894 1.8693 0.0890 0.7457 0.7222 0.7133 155.2026 0.3620 0.0890 0.0890 0.2499 0.0890 0.6245 0.0890 49.0626 5.4006 2.2275 0.2881 0.0890 1.6805 0.9101 0.5320 0.0890 1.1573 21.1288 1.3949 0.1580 0.1271 0.0890 1.1629 0.0890 0.4347 0.0890 0.0890 0.0890 0.0890 1.0717 0.0890 0.8875 22.5474 0.0890 0.0890 0.0890 0.0890 0.0890 2.4421 0.9512 0.9719 2.5239 9.5651 0.4014 0.3384 7.1183 0.3907 2.3183 61.8131 0.2705 1.5742 26.6659 0.2527 5.1421 0.1509 0.0890 0.1328 67.8028 0.0890 0.0890 1-methylhistidine 10.5475 0.0780 0.1048 0.2254 0.0780 0.1687 0.0780 0.0780 0.1182 3.7318 0.0780 0.0780 0.4701 5.2041 0.8835 0.0780 0.0780 0.0780 0.0780 0.0780 0.3790 0.0780 0.2051 1.5079 18.3481 2.8353 0.0780 0.1662 0.0780 0.0780 0.0780 3.2571 0.0780 0.2354 0.5013 0.0780 0.0780 4.6190 0.0780 1.0000 0.0780 0.0780 0.0780 0.1578 23.1074 0.0780 0.0780 42.5063 2.2341 0.0780 0.0780 0.0801 0.0780 18.1278 0.4842 0.2712 1.0976 5.1507 0.0780 0.0780 0.8082 17.3790 37.5317 0.1312 2.4662 1.5561 2.0046 0.0780 0.0780 22.2981 0.0780 0.0780 0.9803 0.0780 0.7346 1-methylimidazoleacetate 0.3969 1.2000 1.6048 0.6495 0.1043 1.2470 0.1043 2.4732 1.2669 1.6419 0.1574 0.1043 0.7161 0.6519 5.5129 0.8933 0.1043 0.4950 0.1043 0.9295 1.0042 2.4731 0.6407 0.1043 0.2934 4.8364 0.3655 0.6176 1.7117 0.8436 0.5376 1.3803 1.1783 1.1139 1.6690 0.1043 0.3075 1.5195 0.4273 2.5590 1.1468 0.1318 0.1043 2.3553 1.9754 0.1919 1.8396 3.3805 0.2566 0.3181 0.4074 0.1043 0.5365 3.4193 0.1043 0.1043 0.9424 1.2620 0.5232 1.3180 1.0022 1.1993 2.3521 0.5329 0.8254 1.4145 1.9020 2.0056 2.5742 0.9905 0.9978 0.4250 0.1043 0.3440 0.7006 1-methylnicotinamide 17.0643 0.5777 0.0778 0.0778 0.5037 0.3507 0.2926 0.9627 0.8401 18.0461 0.3332 0.0778 0.1648 0.3942 5.2713 0.2426 0.1602 1.0373 0.4483 0.0778 0.7387 4.2441 0.6381 0.3517 0.0778 1.6902 0.0778 2.0128 0.0778 0.2994 0.9496 0.0778 0.0778 0.5362 0.0778 0.0778 6.9246 3.7320 10.9073 0.0778 1.2419 0.0778 0.3984 0.0778 0.0778 4.9978 0.2610 2.0170 0.1276 0.2974 0.1368 0.0778 0.0778 97.0474 0.2047 3.5468 11.7806 0.8009 0.0778 3.6800 3.7313 5.5014 51.5566 0.0778 4.3444 7.6570 6.7048 0.8891 4.7489 48.3813 0.2476 1.2179 10.2776 0.0778 1.1676 1-methylurate 1.6467 0.0105 2.1091 1.1789 0.0105 0.5748 0.0105 2.2740 0.0175 1.6798 19.4369 0.2381 2.1344 0.3197 1.3095 0.0105 0.0545 0.0105 1.5403 0.0105 1.0000 1.1958 0.1161 13.2407 4.4923 0.2233 0.3532 3.7268 0.9947 0.0105 0.0105 0.6039 0.0105 0.0105 0.4505 6.9860 0.1322 0.6393 0.0303 2.8984 24.8223 0.2270 1.1124 0.1353 0.6405 11.9112 0.5294 1.9871 5.0226 3.0564 0.0105 0.0418 0.0105 2.3770 0.0105 0.0105 0.3053 0.5741 2.5636 0.1954 3.8331 0.6665 10.4053 0.4191 0.2698 0.3216 0.0155 6.1103 0.0105 6.9308 0.0105 1.9521 0.0105 0.0105 0.0105 1-methylxanthine 1.2353 0.0235 2.1439 8.8693 0.0447 3.4635 0.0424 1.3949 0.1226 1.4202 0.1109 1.2344 0.0728 0.6019 1.6298 0.0634 0.3008 0.0179 2.2296 0.0373 1.0813 0.2229 4.7632 5.1283 10.9058 2.3597 1.2729 5.8221 0.2786 0.0624 0.0300 1.0000 0.0624 0.0465 0.9543 3.4544 0.0481 1.3934 0.0867 1.6354 0.9317 0.1286 2.5134 0.0094 1.1214 9.6612 1.7924 0.0593 1.2902 4.2245 0.0379 0.0570 0.0334 0.0328 0.0401 1.2685 1.3337 1.7080 5.9992 1.8090 3.0292 0.3578 1.9880 4.1562 0.0338 2.3512 0.1333 4.2209 0.0295 1.8253 0.0443 0.9813 2.1016 0.0853 0.0105 1-oleoylglycerol (18:1) 0.8841 9.1904 1.0299 7.6503 0.2931 1.4160 0.1982 6.2726 11.1192 0.1930 1.2608 8.2416 3.5548 0.6745 21.1939 0.3127 3.5415 0.1941 1.5204 0.5174 0.5204 22.4289 0.1551 0.5992 1.3932 0.7930 0.9783 40.5317 0.7994 0.3656 0.7423 0.6302 0.4335 0.4699 0.3954 0.5819 2.6003 3.4965 1.3634 0.1558 8.7648 2.2416 8.5879 1.1479 4.1225 0.8853 0.6837 0.5107 0.3541 1.0327 1.4293 2.0391 0.7981 1.9155 0.3898 0.8637 1.9974 7.9677 0.3018 7.3367 10.3720 2.2140 0.9268 2.8592 1.1989 7.3926 0.2990 0.1785 1.0000 49.3527 0.1247 0.9879 0.2247 14.3723 0.8350 1-oleoyl-GPC (18:1) 2.8616 1.1597 1.0750 6.7030 0.9411 1.7870 0.1852 5.5777 1.0000 0.3213 0.6897 1.8626 0.6016 3.2613 27.0578 0.4861 6.0335 0.6681 1.2900 0.1335 0.4255 21.6611 0.1408 4.3446 3.2548 2.9788 0.2943 0.8147 0.1734 4.8429 0.1279 6.9583 0.5273 1.2382 4.6663 3.2992 0.8734 2.1832 2.0683 0.8663 2.6680 1.8725 0.3746 0.8251 1.9585 14.7617 0.6416 0.8021 0.5244 0.9784 2.5145 0.6721 0.5220 5.2022 7.0210 0.6327 0.3934 4.5380 0.8374 5.0190 12.8839 0.1913 0.3963 0.9794 0.2339 3.4398 0.4987 0.5492 0.3979 16.9407 0.2308 0.1633 39.9903 7.2789 30.2927 1-oleoyl-GPE (18:1) 2.1333 1.0234 0.4078 1.6708 0.6271 0.9576 0.3114 2.8931 0.3295 0.9963 0.1279 0.8286 0.2982 3.1824 2.6416 1.7145 0.8523 0.9309 0.2129 2.6810 0.8291 1.8932 0.1297 0.1279 2.1737 0.4576 1.1118 0.4988 0.4468 2.2495 1.7633 2.0959 2.2652 0.5077 1.0157 1.9328 0.6134 1.0152 1.4048 0.3690 1.3827 0.4914 0.4141 2.5879 1.2056 8.3740 0.6085 0.1973 0.5651 0.5558 1.4458 1.4242 0.9712 0.4725 3.1602 1.4115 0.3747 3.3982 0.3932 2.0964 8.2464 0.3336 0.8305 0.4195 0.9634 1.3510 0.6231 0.9224 1.3111 4.8048 1.0037 0.5115 7.1834 1.5635 3.3233 1-oleoyl-GPG (18:1)* 0.1378 0.1378 0.1378 4.7917 0.1378 1.7819 0.1378 3.1256 0.9644 0.4880 0.1378 0.1378 0.5356 0.7230 0.3913 0.1378 3.0524 0.1378 0.1378 0.1378 4.0838 0.4495 1.0356 0.1378 6.1124 0.4543 1.6985 4.5827 0.1378 0.1378 0.2807 5.7106 0.1378 0.1378 0.1378 0.9418 0.4808 1.1921 0.5133 8.6859 0.1378 0.1378 0.1378 4.0217 0.1378 0.1378 1.3268 0.1378 0.9436 5.2429 0.8578 0.6077 0.6315 0.1378 0.1378 0.8517 0.7701 1.9196 0.1378 0.3161 1.6812 0.1378 0.1378 6.0725 2.6917 1.6115 0.6422 0.8847 0.1378 1.3192 0.7099 0.1378 1.4582 0.1378 0.1378 1-palmitoleoylglycerol (16:1)* 1.5893 2.1425 0.6812 2.7504 0.3179 0.8032 0.3179 1.0000 1.5532 0.3695 0.3179 1.1754 0.5473 0.3179 0.8154 1.7342 3.1756 0.3179 1.0003 0.3361 0.3179 3.7959 0.3179 1.5893 1.4382 0.3179 1.0911 8.3767 0.9403 0.7523 0.3179 1.7032 0.7473 0.4001 0.3179 0.3179 0.3746 1.5066 0.4724 0.3179 0.8117 0.3971 1.7518 0.6110 1.5355 0.3179 0.3179 0.3179 0.3179 0.6977 1.8406 0.7126 0.3179 0.6236 1.5433 0.3179 0.3179 3.2111 0.7648 0.9316 3.8505 0.6147 0.3468 0.5807 0.5803 1.4258 1.3459 1.2353 0.6229 9.3776 0.9249 0.3179 1.2687 1.4338 0.3179 1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:0/18:3) 0.1717 0.3256 11.4757 1.2258 0.1717 0.9853 0.1717 13.8903 0.1717 4.3362 0.1717 0.5130 0.3976 4.8495 0.1717 0.1717 0.1871 0.1735 0.1717 0.1717 0.1717 0.1717 0.1717 0.1717 1.1838 0.7450 2.0280 2.1496 0.1717 0.1717 0.1717 0.2502 0.1717 0.1717 0.1717 0.1717 0.1717 5.2501 2.1682 0.1717 21.6363 0.1717 0.1717 0.1717 1.0147 0.4501 0.3445 0.1717 0.9607 11.9473 0.6895 0.1717 0.4292 0.1717 0.1717 0.1717 0.2326 7.6674 0.1717 0.1717 2.2650 0.1717 0.1717 1.0695 0.3779 0.2900 0.1717 0.1717 0.1717 0.5801 0.1717 0.1717 3.5286 1.9867 0.1717 1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0/18:2)* 0.7331 0.7403 2.9687 1.6125 0.5311 2.7930 0.5147 14.9707 0.9170 4.6729 1.2585 2.6584 2.1630 2.0080 0.3123 0.3398 1.1760 0.3981 0.6242 0.6648 1.1049 1.5357 1.1827 0.7019 1.4656 8.2493 1.5419 1.5807 0.2579 0.1116 0.7816 0.6827 1.1014 0.1116 1.3785 0.7339 0.4791 2.2490 2.7811 0.2585 5.2603 0.2345 0.2749 1.1643 12.7455 0.7582 2.3392 0.2320 0.2548 21.1527 1.6095 0.6075 1.3333 0.2868 0.9580 0.6457 1.2466 34.8134 0.9457 0.1116 4.9905 0.3861 0.5723 5.4575 3.4241 1.0420 0.7738 0.5237 0.1897 4.4527 0.3378 0.6823 0.6819 2.9988 0.1116 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 1.2757 0.1479 0.2275 0.1479 0.1479 0.2658 0.1479 0.1479 0.4168 0.1479 0.1479 0.2772 0.1479 0.5661 7.6662 0.4003 2.8879 0.1479 0.1479 0.1479 0.1479 4.0540 0.1479 0.9492 0.1479 0.1479 0.2274 0.1479 0.1479 1.2238 0.1836 2.4670 0.1479 0.6148 2.3347 1.5466 0.1479 0.3545 1.1606 0.1479 0.1479 0.1479 0.1479 0.1479 0.1532 0.1479 0.1479 0.1479 0.1514 0.1479 1.2774 0.1479 0.2901 2.7746 3.5394 0.1479 0.1479 0.4921 0.5240 1.3210 6.6949 0.1479 0.1479 0.7251 0.1479 1.0508 0.1479 0.1567 0.1479 17.2652 0.1479 0.1479 14.2691 2.2527 23.0013 1-palmitoylglycerol (16:0) 3.0487 3.3150 0.4231 2.7808 0.5959 1.2426 0.2500 3.8326 1.5252 0.3507 0.8103 1.6429 1.8874 0.5575 1.6381 0.7635 5.7084 0.2181 0.7343 0.8357 1.4663 4.9519 0.4435 0.8190 1.4711 0.7755 0.8458 6.1082 0.8230 0.2598 1.0000 1.9118 0.7209 0.1155 0.5591 1.1000 1.0411 2.5382 0.6156 1.1899 0.8537 1.2803 1.4635 0.8125 1.9673 1.1122 0.6290 0.5612 0.5128 1.0842 1.2362 2.0389 0.8222 1.3814 0.7313 1.3462 0.9030 5.6063 0.4139 2.4841 4.8055 0.8609 0.8986 1.4939 1.0603 2.6125 0.9385 0.4394 0.7419 8.2555 0.3959 0.8192 2.1818 4.6669 0.8004 1-palmitoyl-GPC (16:0) 4.0848 0.8706 0.3830 2.2456 1.1203 2.3058 0.2982 2.2316 0.5153 0.5342 1.0131 1.6169 0.6256 2.5746 27.6404 0.5546 3.5337 0.2749 1.6758 0.1884 0.5174 19.6605 0.1344 6.7975 1.3548 1.7814 0.1978 0.9890 0.0544 6.1057 0.0860 5.2412 0.4979 1.4737 4.5801 2.4073 0.7879 1.5690 1.1057 1.0000 3.1281 1.4242 0.1694 0.5493 0.8926 1.9771 0.2043 0.4468 0.3378 0.2923 1.8089 0.6944 0.4957 5.5954 5.3391 0.2815 0.2099 1.8356 0.6302 2.5025 7.0142 0.1635 0.3212 1.2769 0.3456 2.5862 0.5051 0.5159 0.1161 29.1993 0.1541 0.0853 29.3849 5.1766 24.7968 1-palmitoyl-GPE (16:0) 4.7968 0.6690 0.2107 1.3524 1.0784 1.7236 0.5188 1.5021 0.6663 0.9957 2.1431 1.1354 0.5710 3.0909 0.9730 1.9606 0.2257 0.6267 1.4112 1.1313 1.2102 2.2682 0.5351 1.6878 1.3446 3.7208 0.9191 0.7459 0.6249 0.6537 1.2293 1.4114 1.4331 0.2327 1.0000 1.4376 1.2872 0.4341 0.6455 2.0691 1.4010 1.0885 0.6400 0.5478 1.0989 1.2386 0.5359 0.3976 0.2610 1.1937 0.4958 1.2131 0.5275 0.9133 0.6281 1.9130 0.6122 1.8199 0.2809 0.3326 2.5301 0.7549 0.5446 1.0382 1.0752 2.7282 0.7255 0.4879 0.3739 0.3280 1.0795 0.6568 5.6132 1.3565 0.6452 1-palmitoyl-GPG (16:0)* 2.2114 1.2767 0.3398 1.5597 0.3023 1.3155 0.0830 4.5658 1.3295 0.9204 1.1854 0.4328 0.3928 1.2072 0.1965 1.0714 2.3335 1.0079 0.4338 0.5295 1.5101 0.0830 1.0965 0.5821 3.1726 0.6045 2.6945 2.0905 0.4947 0.4353 1.2794 2.0106 0.6970 0.5258 0.4366 1.3698 0.9420 1.6586 1.2093 1.9019 0.0830 0.1906 0.0830 1.6616 1.8616 0.7048 1.8658 0.6847 0.9606 2.5253 1.8568 1.0831 0.7228 0.4710 0.6023 0.6476 0.7730 3.1077 0.2332 0.3635 2.0487 0.2575 0.8930 2.3379 1.0657 1.1952 1.5824 0.3857 0.6123 0.9921 1.1432 0.6893 3.1427 0.5384 0.5351 1-palmitoyl-GPI (16:0) 3.7386 2.3259 0.4471 2.8141 0.0536 1.0000 0.0536 2.2215 1.1682 0.0536 0.0536 1.2087 0.0536 0.8246 1.1300 0.2202 1.2849 0.0536 0.4082 0.1109 0.2871 2.6160 0.4508 0.0536 8.3091 0.1981 0.4433 0.0536 1.2147 0.0536 0.0536 0.3073 0.0536 0.0536 0.0536 1.5242 0.5235 1.7121 1.7269 0.5249 0.5038 0.0536 0.0536 2.6053 4.2039 12.6706 0.8013 0.3584 0.2388 0.7774 0.9252 0.8980 1.2228 1.6686 0.0536 0.5399 0.0536 1.6987 0.0536 0.0536 3.8692 0.0536 1.3019 1.2913 0.0536 0.4697 2.8441 0.1753 0.0536 0.0536 0.2551 0.0536 0.8265 1.1069 0.0536 1-palmitoyl-GPS (16:0)* 10.1035 0.6049 0.2212 0.9678 0.2212 0.2212 0.2212 2.9812 0.4754 0.2212 0.2212 0.8960 0.2212 2.7246 0.2212 0.2212 0.2212 0.2212 0.2212 0.2212 0.2212 0.2212 0.3103 0.2212 4.0240 0.2212 0.2212 0.5724 0.2212 0.2212 0.2212 5.6039 0.2212 0.2212 0.2212 0.2212 0.2212 1.0924 0.2212 0.2212 0.2212 0.2212 0.2212 0.2212 0.4893 0.8624 1.2539 0.2212 0.2212 1.0000 0.7911 0.2212 0.2212 0.8078 0.2212 0.6287 1.5660 1.2433 0.2212 0.2212 2.3781 0.4873 0.2212 2.8293 0.6117 2.1086 2.1042 0.2212 0.2212 1.0319 0.2212 0.2212 6.9853 0.3465 0.2212 1-pentadecanoylglycerol (15:0) 10.4567 0.9956 0.1924 1.3534 2.8503 0.9550 0.1924 2.6464 1.0364 0.5187 2.1245 0.5116 0.8217 0.2759 0.7012 1.2039 1.3169 1.7901 0.8039 1.2014 4.9818 1.6552 0.3854 0.2478 1.7715 0.4487 1.0845 1.7352 0.5936 0.5611 1.7422 4.2115 0.5410 0.2074 2.0959 1.1341 0.2640 0.9415 0.8281 2.0610 0.1924 0.5661 0.2364 1.0341 1.2957 0.2326 0.3267 0.5273 0.4474 2.6379 1.1327 3.2146 1.2177 1.3521 0.9310 3.1985 0.6488 4.1469 0.1924 0.3171 13.8418 0.2583 1.1880 0.8473 1.4703 1.7508 0.6802 0.3225 0.5547 1.0044 0.8749 0.8213 3.1801 0.8571 1.1291 1-stearoyl-GPC (18:0) 2.1799 1.5038 0.8809 0.6968 0.4710 1.0890 0.2183 2.9701 0.7454 0.2015 0.1227 1.2993 0.5242 3.4136 11.1152 0.9671 4.9444 0.3688 0.4583 0.4179 0.7544 6.7670 0.2813 1.5437 8.1348 0.3845 0.5737 1.7938 0.2009 2.2570 0.3384 5.2586 0.2192 1.0939 3.6055 3.3343 0.8968 3.2253 2.6698 1.0000 2.6891 0.8421 0.2354 0.4528 1.4863 1.5460 1.3083 0.7097 0.5141 0.7976 3.7372 0.8530 0.9662 4.4422 4.8462 0.6370 0.6646 1.2527 1.0377 2.7693 14.7382 0.1382 0.6423 1.2179 0.6040 4.0714 1.2549 0.6952 0.2005 19.1889 0.1664 0.1692 24.4297 5.2456 35.4955 1-stearoyl-GPE (18:0) 3.3197 1.5732 0.8249 1.1089 0.9600 1.8644 0.5658 2.2347 0.3093 0.7292 0.2002 1.3889 0.3710 3.9747 1.6207 2.9804 0.8132 0.6932 0.4877 1.4260 1.2622 1.7290 0.7515 0.2360 2.9053 0.6539 1.1416 1.2965 0.5572 1.2545 1.6132 1.1152 0.8402 0.6153 1.0227 1.4900 0.7094 2.5219 2.1596 0.7669 3.0740 0.6447 0.4044 1.0269 0.9182 1.0977 1.8543 0.7888 0.7671 0.6504 2.1086 1.3162 1.2519 0.5274 1.4393 1.3722 0.9669 0.9773 0.3655 0.7528 3.2420 0.4243 0.8548 0.5324 0.9622 1.9997 2.4903 0.9635 0.8995 0.2002 1.3269 0.5425 6.9517 0.8372 3.1878 1-stearoyl-GPG (18:0) 3.2125 0.8408 0.8215 4.3487 0.4556 1.6799 0.1681 7.0517 0.6078 0.4210 0.3629 0.3110 0.1681 0.7605 0.2889 0.8950 2.2728 1.4428 0.6248 1.2831 3.3766 0.2855 2.3558 0.4808 3.6888 0.4053 1.9369 1.4803 1.0476 0.7327 0.6976 2.5689 0.6117 0.7948 0.6044 1.5564 0.4336 4.0198 1.0726 2.0542 0.1681 0.3965 0.1681 1.6419 2.6781 0.1921 6.7294 1.2609 0.6435 2.5591 0.7720 1.1434 0.6119 0.5246 3.8570 0.3928 1.1561 1.8954 0.1681 0.8120 3.1644 0.1681 1.2459 3.6068 1.2967 0.9524 1.6868 0.8958 1.1087 0.3486 1.6805 0.8594 4.1171 0.3314 0.3494 1-stearoyl-GPI (18:0) 6.9722 2.7309 0.9667 0.9981 0.1206 1.6991 0.1206 1.4648 0.8314 0.3314 0.1206 0.7883 0.1206 0.4031 0.7594 1.3779 1.0019 0.2145 0.1784 0.1206 2.7049 0.9968 0.1206 0.1206 25.3065 0.1206 0.4675 0.4955 1.3810 0.3480 0.1206 0.1206 0.1206 0.1206 0.1206 2.7684 0.4615 5.6424 1.6982 4.1349 0.2386 0.5238 0.1206 1.1396 6.0554 1.7634 1.3072 1.8200 0.4509 0.4590 0.7391 1.2633 1.8876 0.5825 0.1206 0.7671 0.1206 1.7948 0.1206 0.1206 9.5999 0.1206 3.4791 1.7330 0.5029 1.2143 5.1817 0.7255 0.1206 0.1206 0.1206 0.1206 0.6176 0.2906 0.1206 1-stearoyl-GPS (18:0)* 4.9544 0.1126 1.4914 0.8169 0.2523 3.4654 0.3393 3.1787 0.4898 1.0235 0.1126 1.9638 0.1126 0.6462 0.1126 3.2952 0.6678 0.7977 0.2269 2.7547 3.1201 0.8872 0.1126 0.3441 8.6969 0.1141 0.5299 2.6645 0.4514 0.8264 0.7029 0.7193 0.2916 1.2392 0.8622 4.9232 0.8632 6.1575 1.4283 2.3103 0.1126 0.4590 0.1126 1.4469 2.0644 1.1166 5.5882 0.1126 2.4723 0.8790 1.2280 3.1641 3.6034 0.5020 0.5064 3.1731 1.1513 2.0236 0.3578 0.1126 6.3804 0.1813 0.9765 0.8952 0.5097 0.5851 1.9120 1.1464 1.6404 2.6392 0.3775 0.7056 4.4163 0.3195 0.1126 2,3-dihydroxy-2-methylbutyrate 22.4663 1.1045 6.3466 2.5794 0.1405 0.0363 0.0363 24.9552 0.0363 0.0363 0.4231 0.0363 1.5053 17.5813 0.4887 6.3665 0.2833 0.3785 0.0363 0.1369 1.1753 8.6507 6.3480 0.3520 17.6520 0.1533 0.1685 0.2905 0.1431 1.7500 0.2174 127.1221 0.2558 0.5569 0.1203 0.0707 0.1768 11.4090 7.2024 1.5146 5.5419 0.0612 0.1222 0.1554 0.3563 0.1267 25.5113 0.3196 4.9945 8.2201 0.1401 1.0392 0.1172 46.1610 1.0000 3.4110 9.6522 0.3315 5.1240 0.0363 20.8401 2.5282 3.9612 73.3024 0.0363 3.5843 0.4344 0.0363 0.2765 0.0363 0.8932 0.0406 12.2746 0.1553 0.0363 2,3-dihydroxyisovalerate 8.2235 1.0422 0.1443 1.4127 0.3990 0.1522 0.1111 4.4207 0.1803 0.8467 0.1986 3.2915 1.0770 4.0597 0.0994 1.6602 4.5644 1.5372 1.0852 0.3943 1.0673 0.9640 0.5069 0.5013 4.8715 0.1658 1.0292 0.9057 0.7860 1.9647 0.4015 8.6223 0.2308 1.0760 0.6912 0.3790 16.6210 4.8402 2.2233 1.6952 1.2462 0.3300 0.6581 2.0742 2.6953 0.8066 3.2146 0.5351 0.3180 2.1213 1.3269 1.0739 1.3226 0.7824 0.3454 0.5851 0.8434 0.5627 0.1145 0.1060 0.4350 0.9177 1.9857 1.1978 4.7328 8.6794 0.1323 0.5261 1.0068 5.7458 0.5816 1.1895 0.2727 4.6760 1.0000 2,3-dimethylsuccinate 0.3072 1.0984 1.2627 0.6868 2.1532 0.9041 1.0174 0.6505 1.0948 1.5005 0.5295 0.0576 0.3645 0.9254 1.3997 2.8374 0.7150 6.1497 3.5116 1.8382 0.6587 2.5142 1.6815 3.7006 0.8177 1.1080 1.0000 0.0914 0.5227 1.9154 0.8362 0.9878 1.3208 1.5547 1.1702 0.5742 1.3709 0.2178 1.5454 1.0818 0.6850 0.6493 1.3081 1.5138 0.2168 0.7171 0.1867 1.5821 0.5682 0.4655 1.4112 0.8582 1.8436 1.9979 1.6671 1.0711 0.9899 0.5793 1.5071 1.3414 1.0581 0.8044 1.6832 0.3204 0.9852 0.7074 1.6228 2.0056 0.5587 0.8225 1.4447 0.9125 0.4212 0.4676 0.5991 2,4,6-trihydroxybenzoate 3.3162 4.7659 0.7061 1.4341 0.7356 1.2227 0.3371 14.9164 0.6031 1.8844 0.2070 0.6299 0.1083 1.7552 0.4366 0.1968 0.9008 1.4015 1.2094 0.6538 0.5671 1.1640 0.5545 0.1726 112.1919 0.5021 16.1422 7.5531 0.1083 0.3219 0.4537 0.9558 0.4677 0.5357 0.5955 0.7178 1.2194 0.4569 3.1275 0.9272 0.1840 1.3035 1.2625 1.4367 1.6375 25.6705 1.3832 0.5771 1.5759 4.5558 1.0364 1.3507 1.9748 0.1083 0.6304 1.1274 1.4486 4.6670 2.9992 0.4894 31.9303 2.3239 1.2241 10.8640 0.5789 2.6426 0.1083 0.1194 0.1939 2.6050 0.7121 0.9636 0.7218 0.1879 0.3184 2,4-dihydroxyhydrocinnamate 1.5598 0.1129 0.7016 1.0000 0.1129 0.1129 0.7272 1.2368 2.8159 0.3767 0.1129 6.5337 8.7526 2.0604 0.6754 0.3352 0.8581 0.1129 1.0624 0.1129 0.1129 0.1129 2.6170 0.4848 0.1129 0.7285 0.5338 0.1129 0.1129 0.1129 0.1129 0.4181 0.1129 0.1129 0.1129 0.1129 4.1256 2.8446 0.5901 0.6762 0.9477 1.9126 0.1129 0.1129 0.3694 0.1129 0.9586 1.8766 1.8284 0.1129 0.7159 4.3676 0.1129 1.2573 0.1129 2.6863 0.1129 16.4621 0.1129 2.6588 0.1129 0.6362 0.3114 0.1129 0.6348 5.3215 0.3172 2.3828 0.1129 0.4926 0.1129 0.1129 3.8780 9.8999 0.1129 2,8-quinolinediol 0.8971 0.0649 0.0649 0.0649 0.1521 7.8446 0.1482 1.1130 0.8808 0.1536 0.5942 0.0810 0.3297 0.0649 0.0649 0.0649 0.5664 0.0649 280.6567 1.0785 0.0649 0.0649 0.0649 0.3275 2.4049 0.4893 0.0649 5.6304 17.2282 0.4947 0.0649 1.0000 22.4328 21.9080 0.0880 0.0649 0.2299 12.6537 1.7952 0.3180 0.0649 0.3671 0.0649 14.3261 32.2769 0.0649 70.3067 8.8671 0.0649 0.0649 1.2062 0.0649 0.0649 8.2767 1.1806 0.7586 0.0649 3.7882 0.0649 0.0649 0.5849 0.5822 2.4415 0.8705 2.2740 8.7960 0.0649 0.0649 0.0649 0.2267 0.0649 0.0649 1.4720 0.6788 0.0649 20-hydroxyecdysone 0.0411 0.0411 0.0411 0.0411 0.0411 1.1207 0.0411 2.1716 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.1267 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 1.8452 0.0411 0.0411 1.0093 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.9523 0.0411 0.0411 0.0411 0.0411 0.9907 0.0941 0.0411 20.9370 0.0411 0.0411 0.0411 1.8082 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.9768 10.6443 0.0411 5.9281 0.0411 0.0411 0.0411 0.0411 0.2239 0.1540 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 0.0411 21-hydroxypregnenolone disulfate 2.5219 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.4396 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 6.6946 0.0563 0.0563 4.0576 0.0563 0.0563 0.0563 0.5265 0.0563 0.0563 0.0563 0.0563 0.0563 0.9490 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 1.4459 0.0563 0.0563 1.0527 0.0563 1.0195 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.3656 0.0563 0.0563 4.8220 0.3269 0.0563 0.9411 0.0563 1.0000 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 0.0563 2-acetamidobutanoate 3.7537 0.3567 0.3278 0.2326 0.5241 0.4832 0.9988 0.2433 0.1852 1.0012 13.2788 0.9666 1.5435 0.1852 0.4665 0.7090 0.7906 0.1852 1.5759 0.1852 0.5654 1.4953 0.8450 3.2439 6.4949 0.1852 0.4597 1.3889 3.8877 0.1852 0.8753 3.7528 0.2120 0.5949 0.1852 0.4174 2.3207 1.4985 0.1852 2.0705 1.9460 1.2026 0.4419 1.2094 7.7434 0.5990 0.2184 14.0814 0.1852 0.9016 2.3305 2.1796 0.1852 28.9022 0.5300 1.3383 0.3925 4.4128 0.1852 0.1852 6.3670 1.3913 2.3897 2.6716 2.0541 2.8721 1.8688 0.7913 0.3445 1.6537 0.5220 0.8425 0.4838 0.7154 0.3198 2-aminoadipate 1.0196 0.6371 1.1772 0.6283 0.5848 0.8909 1.6239 0.3468 1.8568 1.6321 0.5620 0.8271 0.4590 0.8403 2.5886 2.1367 0.7344 56.6451 1.0278 1.0180 1.6758 1.5234 0.6669 1.7822 0.3288 1.0452 1.1977 0.6107 0.4908 1.7713 1.2121 0.4348 0.9332 0.9232 29.0221 1.1019 1.3451 0.8546 0.8209 1.2179 1.3279 0.5888 0.5927 1.1378 1.1337 0.3083 0.6887 2.4162 0.6297 0.4929 1.0777 1.0972 0.7042 1.3216 1.3158 1.1165 1.1313 0.8387 1.0173 1.6143 0.9427 0.6247 1.7376 0.6080 6.3134 0.7839 0.7882 1.1433 1.0361 0.3198 1.0000 0.6884 0.8481 0.7906 0.7744 2-aminobutyrate 1.4646 0.2508 0.6594 0.4057 1.3601 0.5082 0.4935 0.2245 0.7554 1.6222 11.5593 1.0284 1.3686 0.3069 1.0615 0.6560 0.9112 0.3484 1.0000 0.5143 3.0565 1.1237 0.4371 2.1953 3.3867 0.9903 0.6667 0.3532 5.2234 1.3481 0.3892 3.9151 0.7742 0.4062 1.2250 0.6035 0.7524 0.5452 0.2270 3.5922 3.5068 0.5820 0.2748 3.2487 8.2618 0.3423 1.1512 15.9079 1.1238 0.4147 2.1019 0.9123 0.3116 22.4269 0.4772 0.9393 0.6489 1.2104 0.7887 0.4875 1.2576 0.5224 3.1735 0.2938 5.1971 1.1224 4.1010 1.9535 1.3965 2.4339 1.5026 1.3055 1.2090 1.9173 0.2158 2-aminoheptanoate 1.1267 0.8303 0.9185 0.3115 1.1633 3.0699 6.0148 0.8396 1.3064 0.6842 1.1728 0.8683 0.7948 0.8415 1.8868 9.1996 0.3649 0.6452 11.1710 1.0542 0.5223 0.9851 1.0200 1.6241 0.6804 0.3115 0.3115 0.5061 1.2072 0.3115 0.5422 1.2313 6.1822 0.6906 1.3558 0.9643 1.2176 0.8433 3.1638 0.6358 0.9391 11.4205 0.6890 0.5843 1.5145 0.9033 0.3115 3.8559 0.3115 0.4846 1.2832 13.7309 0.8747 4.8586 1.0655 1.1730 0.8396 1.0776 1.2473 7.2549 1.0149 0.7224 14.9117 1.9910 2.9081 0.7912 1.1744 0.7996 0.8760 0.7060 1.5729 0.9017 0.7993 0.8702 0.6950 2-aminophenol 2.1266 0.5065 2.2595 2.0104 0.3872 0.9785 1.1713 0.5760 1.5218 0.6001 6.1717 1.9940 0.8595 0.9762 2.3345 0.9753 2.8390 0.4169 1.9084 0.6430 2.8442 0.6349 0.7184 0.9345 2.5101 1.1430 0.6068 0.5142 0.4853 0.5235 0.6037 1.6969 1.9323 2.6741 0.4452 0.6826 2.5703 3.5349 1.6190 0.6505 0.7370 0.8885 0.7790 1.3545 3.4850 0.1911 1.7609 1.2222 1.0000 1.1452 2.0787 1.0729 0.3570 21.5424 2.3466 1.1846 0.4332 1.8287 1.1449 0.8392 1.8383 0.7312 2.0753 0.6952 1.3646 0.9745 2.0390 1.0230 0.9568 0.4350 0.8475 0.6761 0.6646 1.4104 0.7204 2-aminophenol sulfate 0.8323 0.2826 1.7706 0.2826 0.5463 0.2826 0.2826 0.3198 0.2826 0.2826 0.2826 0.8840 0.2826 0.2826 0.5733 0.2826 1.6303 0.2826 0.2826 0.2826 0.2826 0.5801 2.0264 1.8275 3.9760 1.4824 0.2826 0.2826 0.2826 0.2826 0.2826 0.2826 0.2826 1.0833 0.2826 0.2826 0.2826 14.8008 0.2826 0.2826 0.2826 0.2826 0.2826 0.2826 1.4042 0.2826 0.6225 1.0811 0.2826 0.4356 0.2826 0.2826 0.2826 7.1906 0.2826 0.2826 0.9189 0.2826 0.4328 0.2826 2.8599 0.2826 1.7618 0.2826 0.2826 0.4164 0.2826 1.4696 0.2826 0.2826 0.3450 0.2826 0.2826 0.3921 0.2826 2'-deoxyadenosine 0.1010 1.7059 0.5324 2.5959 0.6593 1.0544 0.6585 0.8437 0.5919 1.1235 0.3733 0.3242 0.3922 1.3455 1.1362 1.1673 0.4200 0.6736 0.1010 2.4645 2.5832 0.4159 0.7228 0.2035 0.1010 0.2802 2.2355 0.5235 1.0678 0.6018 1.3652 1.3886 9.1597 5.6154 1.0000 0.5753 0.8174 0.1010 2.6647 0.7904 1.8323 0.7369 0.4762 1.8669 0.1010 0.2908 15.0837 0.3482 2.1764 3.4795 5.5837 0.6031 0.3225 0.1010 0.8947 0.9894 0.9545 0.6367 12.7059 1.5710 2.4197 1.4153 4.8800 2.6526 1.9835 0.7889 17.0634 0.4845 4.0047 0.1010 10.1378 0.3521 23.0290 2.8453 0.8657 2'-deoxycytidine 1.6639 1.3351 0.4875 3.8239 0.7662 1.0171 0.3535 4.3420 0.2950 0.7938 0.7822 3.3362 1.2236 2.2896 1.0324 0.0736 1.6566 0.5665 0.3243 0.2863 2.4695 0.9594 0.7738 0.0736 2.0822 0.4060 6.5590 3.8871 0.9300 1.3811 0.0736 1.7776 2.7627 0.8490 0.8524 0.5606 2.0723 2.2126 0.3083 0.2114 1.2797 1.0517 0.6081 0.3287 0.8381 0.8490 1.4095 0.9959 1.2924 4.1067 1.0000 0.6655 0.6707 0.1197 0.7955 0.6998 1.1060 3.9531 1.4002 1.6440 2.0713 1.0954 1.0565 3.9307 0.8176 2.5758 0.5062 0.4593 0.5648 0.2400 2.1654 0.9989 1.4740 3.3380 0.8479 2'-deoxyguanosine 1.9077 0.1345 0.5735 1.4745 1.8094 0.5220 0.6957 0.9206 0.9478 0.9233 0.6447 0.9352 1.6811 0.3427 0.2309 0.5221 0.2967 7.6835 1.4301 0.8850 2.8236 0.8366 0.3025 0.4935 0.9198 0.3395 2.5828 1.4564 3.7304 3.4632 2.2327 2.7240 0.7490 1.6996 2.3112 0.5869 0.8809 1.7028 0.1006 1.3650 2.1669 1.2649 0.1769 1.6799 0.5926 0.0846 1.3363 2.7417 0.9326 1.2680 1.1200 0.4336 0.1352 0.7012 2.0062 0.8503 0.4808 2.3195 0.9703 0.9403 1.0297 0.5022 4.3696 2.7865 7.6979 1.1823 1.3899 1.1685 0.1014 0.0846 1.9482 0.3587 1.0536 1.2467 1.1964 2'-deoxyinosine 2.0498 0.2467 0.2770 1.0274 1.7500 0.5436 0.9080 1.5246 1.7722 0.3759 0.2819 0.9882 0.5793 0.5891 0.8696 1.5791 0.2467 5.7256 1.0118 0.0845 4.7985 0.3806 2.2312 0.2393 2.2318 0.4974 2.5552 0.9117 2.6411 5.6501 0.5621 5.8096 1.1387 0.8590 1.7132 0.2070 1.0391 1.6442 0.0629 0.4721 1.3722 1.7299 0.1293 0.2972 0.3401 0.0772 1.0714 1.5197 0.0961 0.9818 0.2557 0.5634 0.5068 0.3443 2.4606 0.2778 0.3608 1.9281 2.2513 2.3157 0.7087 3.7557 3.9151 3.5172 4.1886 1.3910 1.8288 1.4325 0.4863 0.0629 2.6742 0.2803 4.6209 0.9140 2.7518 2-deoxyribose 1.4396 0.1304 0.6653 1.5429 1.5078 0.7888 0.7465 0.6116 2.1294 1.3811 2.1661 1.8951 1.7533 0.4041 1.7165 0.6003 1.0242 2.1400 1.5184 0.3709 0.9639 0.7774 1.2884 1.5196 0.1613 0.6336 1.1325 1.6113 1.5052 3.2648 0.4082 0.3611 0.9640 1.3484 0.7725 1.3285 0.9930 0.3773 0.4340 1.2918 2.4923 0.8150 0.4425 1.2081 0.3683 0.1573 0.8176 1.7300 0.6249 0.8531 1.3229 1.0162 0.2485 2.3359 1.4855 0.8908 0.8676 0.9912 1.0501 0.4570 0.1933 0.5408 1.6660 0.7805 0.7644 1.8266 1.9412 1.9943 0.2572 0.1304 1.1620 0.9760 1.3997 1.0070 1.0325 2'-deoxyuridine 1.0290 0.2722 0.5055 1.5073 1.2567 0.3933 1.1268 0.8165 1.1853 1.0211 2.2822 1.2160 2.4520 0.3540 0.3648 0.9084 0.7332 2.8867 1.3743 0.1693 1.9450 0.6102 0.9029 0.4626 0.3703 0.5409 1.9681 1.3329 3.4461 1.8403 0.5867 1.9222 0.8776 1.2626 1.7283 0.5200 1.0728 0.8029 0.1267 0.9902 2.2073 1.2714 0.2382 0.7087 0.3960 0.0712 0.8924 3.0488 0.3471 0.6819 1.0000 0.7849 0.0878 2.3905 1.3036 0.4736 0.5786 1.2299 0.6780 0.8758 0.1703 1.0627 1.2262 2.1030 3.4888 1.8451 2.3236 1.3671 0.1044 0.0808 1.8015 0.7182 3.0099 1.0710 1.1226 2-hydroxy-3-methylvalerate 0.6503 0.0814 2.5119 1.1748 1.7087 0.2289 1.0583 0.6204 0.9599 3.1393 6.3587 1.0628 2.4099 0.9134 0.5763 3.2214 1.9030 0.3040 3.3798 0.4695 1.5698 1.5427 3.5100 13.1526 1.4038 1.2571 0.6991 1.0000 1.5102 1.4215 0.2479 1.6203 0.2549 0.3374 1.0662 0.4994 3.9439 0.4464 0.4387 4.5524 3.4589 0.0753 0.5376 4.0715 0.4143 0.1575 1.7324 5.5673 1.3227 0.6319 2.4894 0.2112 0.2557 21.2560 0.2859 0.9302 0.5548 0.4235 0.5164 0.2815 0.7144 0.4526 1.1545 0.2012 1.1607 1.0000 3.8580 2.6255 0.3051 0.2833 0.9649 3.4328 3.6524 0.3104 0.1442 2-hydroxyadipate 3.9135 0.9212 1.6523 2.6832 0.1324 1.7953 0.1324 1.5091 0.3737 0.8128 0.5131 1.0043 1.0448 1.5405 0.9797 0.9966 0.6856 0.1945 0.4803 0.1324 0.6311 9.5801 1.0034 1.6845 6.1424 3.0501 0.8011 3.7334 0.2198 0.2024 0.6545 4.2086 0.3467 1.7113 1.9361 0.6993 3.2814 3.3715 0.9529 1.1799 0.4512 0.1324 0.1646 0.3873 3.0739 0.1324 1.8663 0.7932 1.0260 1.5137 0.5164 1.6302 0.1324 2.3078 1.8565 0.7412 0.6948 3.1258 0.5416 0.5629 15.9510 0.6272 0.7934 2.6486 1.9139 2.0720 0.8961 1.4931 0.2498 1.1728 0.2538 0.5118 0.7317 0.3809 1.8562 2-hydroxybutyrate/2-hydroxyisobutyrate 1.5201 0.2901 1.1177 0.7083 0.8309 0.5280 0.4836 0.9819 1.0648 0.9376 3.0332 1.5063 2.3109 0.6001 1.0000 0.6986 9.8639 0.2870 0.7026 0.2352 0.9654 0.9907 1.1023 1.3719 5.4229 1.0402 1.9920 0.6870 1.6631 1.2109 0.3252 5.3699 0.5195 0.3409 0.5397 0.5700 2.3424 0.7937 0.5548 2.6353 2.1942 0.3334 0.5788 3.3445 2.6683 0.3183 2.4167 4.8646 4.1300 0.8617 2.6637 0.4727 0.2606 16.3229 0.5699 1.3304 0.8993 1.6452 0.4544 0.5661 4.0062 0.8484 1.7887 0.5116 1.9832 1.3876 2.7873 1.0271 0.7280 2.0683 0.9912 1.8802 4.9243 1.7600 0.3324 2-hydroxydecanoate 0.7630 1.3917 1.4229 0.7836 0.8188 1.2958 0.7441 1.2567 1.2352 1.8225 0.8854 1.0775 0.9806 1.0434 3.9218 0.6482 1.2617 1.1528 1.4115 0.5829 0.9505 2.6203 0.3058 0.8687 0.5520 0.5856 0.8832 1.1056 1.0257 1.3189 0.2037 2.6689 0.8449 1.6925 1.9360 0.6457 0.8687 0.5891 1.2203 0.4980 1.2670 1.1720 1.1724 0.7044 1.2657 0.8837 0.7201 0.2168 0.4848 1.1118 1.1091 0.5048 2.0867 0.3188 0.8435 0.3918 0.3643 1.2349 1.7484 1.1909 0.5231 1.8108 1.0000 2.2391 1.3096 1.6166 0.6265 0.8214 1.4041 1.5649 0.8797 0.4035 0.7223 1.3922 0.5576 2-hydroxyglutarate 0.8516 0.6991 3.1979 1.2081 0.8242 0.5205 0.8431 0.4609 1.1523 1.4680 0.6228 0.7900 0.8207 2.1623 0.9231 1.4746 1.0000 0.7147 0.8338 0.6042 1.2032 1.5370 2.4599 2.9839 0.8839 1.3128 1.1560 0.8453 0.8887 1.1427 1.0530 1.9158 0.2204 0.6344 1.3032 0.4571 4.5057 0.4023 1.1774 2.0014 1.8691 0.3833 0.5795 3.1909 0.9083 0.5415 1.7873 1.2444 1.3024 2.1050 2.2939 0.5329 0.3571 6.7321 0.7248 1.0497 0.4329 0.2587 0.4188 1.0185 3.2951 0.6469 1.0510 0.3677 2.7628 1.7215 1.3856 1.3647 0.4550 0.9732 0.8372 1.9314 2.7791 0.7668 0.4048 2-hydroxyhippurate (salicylurate) 0.4348 0.4348 0.4348 0.7257 0.5099 0.4348 0.7858 0.4348 0.7954 6.2529 0.4348 0.4348 0.4348 0.7552 1.8357 0.4348 0.4348 0.4348 0.8514 0.4348 0.4348 0.4348 0.4348 1.0722 1.6791 0.4348 0.4348 0.4348 0.4348 0.4348 1.0000 0.4348 1.9411 1.3230 0.4348 0.6042 0.4348 0.6226 0.4348 0.4348 0.4348 0.4348 0.4348 0.4348 0.4348 0.4348 1.0906 47.8620 0.4348 0.4348 0.4348 1.2444 0.4348 32.6488 0.4348 0.4348 0.7914 0.4348 0.4348 0.7991 1.0147 76.2961 46.8387 0.5557 2.3985 0.4348 1.2085 0.4348 0.5778 27.3201 0.8321 0.4348 0.4348 0.4901 0.7815 2-hydroxylaurate 0.4531 1.0137 0.8596 0.6505 1.7488 0.9442 1.3491 1.8576 3.1274 1.1361 1.4010 0.2152 1.3973 0.5165 0.6962 1.4330 6.9448 1.7957 1.0446 1.3491 1.1610 0.3760 0.8449 1.4177 0.3020 1.6274 1.1153 0.4889 0.9141 1.4392 0.8559 0.6946 1.2594 8.1195 2.3081 0.4519 0.3349 0.4345 0.5549 0.6803 0.6985 0.6100 0.6589 1.4919 0.6832 0.6401 1.7294 0.8856 1.4012 0.8722 1.9146 1.1289 0.5908 0.5687 3.5931 1.0000 1.0177 2.9775 1.4276 0.7204 0.3402 0.8960 0.6300 0.2077 0.8180 3.2622 1.1980 1.2211 1.0780 0.4916 0.6388 0.3718 1.0173 1.0175 1.0961 2-hydroxymyristate 0.0869 0.8594 1.3843 0.9027 2.5324 0.7314 0.9873 0.5942 1.9116 0.9169 1.3147 0.0178 0.0178 0.0178 0.7487 6.2898 1.4952 0.3884 1.7919 1.9230 0.0178 0.0178 2.1116 2.3913 0.0303 1.0127 1.1829 0.0178 0.9841 0.1150 1.5043 1.5724 1.3772 0.8248 1.3321 0.0178 0.1039 0.0989 0.3034 1.7350 0.1347 0.4197 0.3690 1.7004 0.0178 0.6102 2.2169 0.8025 1.6415 9.4571 0.6926 1.8380 0.0178 1.3616 1.0128 3.0141 1.1507 0.0178 1.0719 0.8349 0.0857 0.7747 1.4212 0.0178 0.6016 1.3044 1.9182 1.7445 0.4363 0.0178 0.4525 0.1317 1.2261 0.3719 0.7812 2-hydroxypalmitate 0.1177 0.9815 1.8149 0.8283 3.2390 0.4658 0.6602 0.7773 2.4525 1.1331 1.8029 0.0153 0.0774 0.1115 0.8908 3.2730 1.9281 1.1691 1.9986 2.6805 0.0830 0.0201 2.0284 3.9468 0.0380 0.7932 1.2532 0.0357 1.0000 0.2007 1.5577 3.7293 1.6042 1.4048 0.9344 0.0492 0.0372 0.0802 0.2015 2.5979 0.1776 0.3318 0.4513 4.0600 0.1607 0.1408 1.8029 2.3972 2.7198 2.3971 1.1097 1.9918 0.1834 2.7868 1.4719 5.3697 1.2266 0.0948 1.7358 0.7196 0.0434 0.9541 2.3594 0.0149 0.4563 1.6209 2.2287 1.4994 1.5100 0.0502 0.5773 0.1073 1.6004 0.3991 2.1799 2-hydroxyphenylacetate 0.8146 0.2317 0.9117 1.3423 0.2897 0.5896 1.3919 0.5889 1.5404 1.4937 1.3866 3.9700 0.4276 0.4881 1.6422 1.0041 0.2317 0.2684 1.0990 0.5773 0.4417 1.0358 3.0289 2.8097 0.9959 1.7585 0.3252 3.6535 0.5717 0.6885 0.2317 1.2351 1.3547 1.0763 0.2317 1.3939 0.6178 1.3493 0.2317 0.5588 1.4277 0.9879 1.3919 0.3436 1.1337 0.2317 1.0423 4.4383 0.3845 0.9353 0.6832 0.5987 0.4372 7.9220 2.0819 0.5365 0.6347 0.8674 1.7055 2.0316 0.5273 2.5889 2.2967 0.3334 0.8588 2.7227 0.9186 0.8061 1.1665 2.0011 1.0375 0.8878 1.0623 0.8964 0.7317 2-hydroxystearate 0.3515 1.0354 1.8710 1.0000 2.9060 0.4414 0.6227 1.1883 2.3269 1.2418 1.5120 0.0499 0.0928 0.2003 0.7612 2.7078 2.0012 0.4720 1.4978 2.5198 0.2774 0.1413 1.9340 3.0676 0.1531 0.5105 0.7295 0.2002 1.7567 0.2279 2.5404 3.8016 2.0120 1.5785 0.9916 0.4489 0.1037 0.1330 0.2242 4.6959 0.1093 0.3073 0.3805 5.1081 0.3090 0.1704 2.7591 4.2986 3.5403 2.1267 0.4845 1.6685 0.0499 3.7587 1.0909 4.2374 0.9107 0.4473 1.4113 0.4278 0.2819 0.6483 2.6946 0.0582 0.3710 1.4265 3.6501 1.1347 1.5067 0.0499 0.4585 0.2679 1.1838 0.2477 1.3435 2-isopropylmalate 9.8489 0.3261 0.6402 1.3906 0.5283 0.3636 0.2281 10.6078 1.4437 1.2365 0.1222 1.0813 0.9101 3.9660 0.3638 1.0296 1.2696 1.0329 0.2856 0.2956 0.5406 9.1233 0.4254 1.3642 16.4111 0.2117 0.4556 2.9789 0.9807 1.0000 0.9460 3.9721 0.2371 0.7774 0.4737 0.2873 2.5001 18.9652 1.3354 1.7927 2.5143 0.0903 0.3772 1.3623 3.1993 1.0597 2.3479 2.2946 0.4099 7.3444 1.6234 0.3723 0.6720 5.9867 0.2539 0.6163 0.3929 0.8193 0.0720 0.4225 4.1316 0.8496 1.6985 6.9946 2.0449 0.0720 0.9533 0.0720 0.3974 5.1614 0.4121 0.3994 2.7301 1.4137 1.2780 2-keto-3-deoxy-gluconate 1.6236 0.7041 1.4147 2.1354 0.2999 0.2076 0.7390 8.8207 2.7571 1.1017 0.7478 5.0648 1.1908 1.5498 0.1348 1.3556 0.0151 0.6968 0.5826 0.9352 0.3157 0.9101 3.6426 2.1166 2.5056 1.5779 1.4243 2.7765 0.2579 2.1478 0.4534 16.1619 0.3417 0.2775 0.1585 0.4823 2.4979 0.6513 0.9112 1.4517 2.6718 0.4884 0.5135 0.8551 0.2353 0.8794 3.0812 3.2527 0.2914 3.1812 1.3302 0.1901 1.8682 8.9956 1.2567 0.8478 1.0182 0.5212 0.1949 2.8267 0.4015 1.7025 2.4834 0.5939 1.1458 0.0151 1.1882 0.6943 0.7825 0.8725 1.1558 0.5758 4.1559 3.6067 0.9818 2-linoleoylglycerol (18:2) 0.9568 9.1991 0.1299 4.9780 0.7321 3.0379 0.1647 6.0522 1.9928 0.1208 1.4635 3.1023 2.3018 0.2456 7.5216 0.3533 5.4247 0.2559 7.2009 0.7819 0.6591 20.8048 0.0732 0.3400 5.9763 1.2868 3.8934 3.4945 0.2074 0.3731 4.3348 0.8532 1.0345 0.0732 0.4101 0.3297 0.8901 3.4845 0.9986 0.2364 1.2999 0.7412 1.2521 1.5624 2.8980 0.7390 0.2164 0.0732 0.3114 0.2587 3.8302 1.6057 0.2278 4.0665 0.8699 2.4902 2.3146 8.2900 0.4179 2.5812 9.6751 0.3208 1.2523 2.9076 0.4236 1.0000 0.6905 0.3817 0.4557 5.3203 0.0732 0.8642 0.0732 9.8528 0.6499 2-methylcitrate/homocitrate 0.7500 0.5094 0.8662 1.0920 1.1060 0.9897 0.4320 1.5265 0.8993 3.3281 0.2271 0.6943 0.4929 0.8832 1.1144 0.6447 0.4308 1.3834 0.5699 0.6005 1.2918 2.3645 0.7374 0.9056 3.0470 0.7951 1.5339 1.6298 1.0380 1.2053 0.6349 1.1411 0.2458 1.1871 0.6290 0.3575 3.0761 0.6842 1.6023 0.9545 0.6797 0.2994 1.0000 0.8285 1.4709 0.7611 1.1790 0.9559 1.0159 1.4060 0.7741 0.4879 1.4453 1.9083 1.3471 1.8527 1.0932 1.5526 0.6352 1.2158 2.8378 1.1859 1.5352 0.9467 0.6470 1.1001 1.3142 1.3202 0.4885 1.0611 0.6232 3.9591 0.7375 1.9255 0.9274 2-methylmalonylcarnitine (C4-DC) 1.0377 0.8354 1.1987 0.2952 6.3337 1.0675 1.3702 0.9827 3.2828 0.6647 1.0173 0.3375 0.3862 0.4757 0.4218 3.1362 0.8153 7.3190 3.9911 9.2018 0.6968 1.4368 0.2301 1.8251 1.1965 2.5145 0.8148 0.9681 0.2044 12.6496 5.2415 0.4890 0.5667 0.8839 1.6169 0.8028 0.5417 0.4543 3.7940 2.3181 0.2044 3.2332 0.3345 1.2645 0.2044 0.2820 7.2778 3.4160 0.3607 0.2285 2.0777 1.2379 8.2079 5.0731 0.7370 1.0420 0.5817 2.9886 10.1443 0.9308 0.2662 0.6544 1.7843 0.2044 0.3360 0.3688 1.4563 2.3970 0.6357 0.7892 0.4344 0.3717 1.0544 0.2911 12.0751 2-methylserine 2.0533 4.3303 0.7850 1.0036 0.9964 0.6376 0.8251 1.7805 1.3682 0.5773 0.9699 1.3126 0.7287 0.8702 1.0916 0.8606 0.8316 1.0189 0.3751 1.4223 0.6349 1.0449 2.2545 1.0327 4.3180 0.5966 1.0300 0.7456 0.9773 0.8080 1.3231 5.4550 1.3102 0.6506 0.9843 0.7721 0.7441 0.4275 0.9478 0.7191 1.7211 1.1891 0.8219 1.0573 3.9016 0.6649 1.8101 1.7199 0.8839 0.8118 3.0520 1.7481 0.8871 2.6419 0.9319 0.6540 1.2624 2.6941 1.6075 0.3751 0.7992 1.3900 1.4591 1.5714 0.8530 0.8903 2.2813 1.1492 0.8130 5.0543 0.9891 1.0106 5.9571 0.4020 0.7859 2-oleoylglycerol (18:1) 1.4687 2.8373 0.8517 5.0880 0.5446 1.9012 0.1245 3.4550 3.3846 0.0927 1.4644 2.9676 3.2992 0.4883 13.2877 0.3683 2.3106 0.2052 2.6047 0.4026 0.6735 9.9598 0.6702 0.7788 2.2712 0.6238 1.2416 19.9311 0.5530 0.3560 1.5652 0.8044 0.4862 0.1207 0.2709 0.7897 1.3412 2.5687 0.5909 0.3231 2.2410 0.9092 3.2793 2.6179 4.3883 0.3456 0.4962 0.3682 0.5709 0.7299 1.0000 1.5024 1.0806 2.0949 0.5848 1.3519 2.0580 5.4838 0.3426 4.1465 8.3701 1.0056 1.0066 1.4941 0.5927 3.8133 0.4120 0.1456 0.9062 20.2381 0.1206 0.9239 0.2849 4.8395 0.7036 2-oxindole-3-acetate 0.2580 4.3108 0.6058 1.1213 0.7969 0.4940 4.7740 1.6639 0.3115 0.4964 0.6915 2.9437 3.9608 1.5567 0.4815 1.9639 3.5939 1.0000 1.2748 0.0138 0.4728 1.5411 0.4140 0.2219 0.0430 1.6868 2.7519 0.1566 0.1663 1.4644 0.2021 1.1221 0.0274 0.0171 3.3223 0.3008 0.5897 1.0986 0.3400 0.5302 0.7745 3.8384 2.9721 0.1165 0.4548 0.8152 0.1020 0.0134 0.3432 1.9906 8.0021 1.4093 0.0272 1.1892 3.0556 1.7578 2.0354 3.9739 0.0271 2.0859 0.8691 8.0981 1.6511 2.8341 2.3766 3.3843 0.2729 0.9314 0.0563 0.6485 9.4344 1.3519 0.3504 2.1722 1.3456 2-oxoarginine* 1.1569 0.1459 0.8927 0.6311 0.1968 1.7546 0.1459 2.1671 0.5905 1.9211 2.3465 3.0846 0.1459 2.2035 1.0740 1.1162 0.3032 6.6264 1.0409 0.7575 0.6542 0.8810 0.4640 1.9923 5.1162 1.3453 0.6184 1.3545 13.5051 1.0922 6.4007 1.0301 0.2498 1.1350 0.7259 0.1459 0.1788 1.8761 0.3935 2.2698 1.4869 0.2879 0.2326 0.9699 0.8189 0.8111 0.6464 9.2375 0.9513 0.4390 0.6260 0.4733 0.3676 48.4266 1.2066 0.2329 0.3178 1.1886 0.7575 0.1459 0.4432 0.8447 10.4159 0.8671 29.9827 1.8874 0.9221 0.8064 1.0970 1.8583 0.7783 1.4166 0.1459 1.3208 1.1272 2-palmitoylglycerol (16:0) 2.3537 1.4950 0.2518 1.9134 0.1067 1.3620 0.1067 2.6455 0.9878 0.3590 0.5664 0.6989 1.3653 0.1067 1.2475 0.9963 3.2064 0.2193 0.8952 1.8027 1.3618 2.3989 0.5760 0.5914 1.2438 0.9147 0.7193 4.5536 0.6502 0.3147 0.9214 2.6132 0.6406 0.1067 1.4117 0.7706 0.6140 1.9100 0.6369 0.9468 0.1067 0.5219 0.7278 0.8073 1.7212 1.1888 0.5100 0.5801 0.7201 1.7997 2.8568 1.8925 0.8909 0.8795 0.1067 1.0037 1.6177 3.6867 0.1067 1.5547 2.6308 0.2279 0.6136 1.0848 1.1891 1.4951 0.7494 0.1067 0.1067 5.2287 0.6966 1.9479 1.9859 1.9658 0.1067 2-piperidinone 5.7362 0.3415 0.8967 0.2899 2.1679 0.2821 1.6400 1.2465 0.8890 0.5003 1.4350 0.2452 0.7578 0.3250 1.1817 1.4558 2.5143 0.2438 1.7954 2.2305 1.1477 0.7046 1.2330 3.6372 0.5339 7.3575 0.7427 12.7549 0.9710 0.6921 0.9863 6.6254 1.5175 0.5049 0.7884 0.2889 0.2827 8.5458 0.2876 1.9888 1.9216 1.2582 0.5413 1.0000 10.5185 0.1612 0.3767 5.6462 1.6493 0.6045 0.3184 1.1533 0.1486 9.5047 2.2465 1.6659 1.5299 2.5306 1.4062 0.4110 10.1559 0.2718 1.8841 13.2256 0.3226 6.0607 0.9618 0.8802 0.5384 0.1266 1.0120 0.2268 6.6883 0.1930 0.1877 3-(2-hydroxyphenyl)propionate 0.1554 2.2732 0.1554 3.9301 0.3673 0.3509 1.0062 9.5211 1.0115 0.1554 0.9325 4.4333 0.1554 5.4958 0.2031 0.1554 3.8509 0.1554 0.6053 0.1554 0.1554 0.1554 0.1554 0.6787 0.1554 0.1554 0.8355 0.1554 0.1554 0.1554 0.1554 0.3968 0.8274 0.5410 0.2568 0.1554 1.1224 0.7651 2.7867 1.1676 1.1388 0.9938 2.1755 0.5489 5.3704 0.1554 5.7388 0.5893 0.1554 4.2602 4.9028 3.1951 0.4844 1.3471 1.2333 0.1554 0.5652 0.1554 0.3095 0.4976 0.1554 0.8828 1.3294 0.1554 0.5493 0.1554 0.9682 1.5282 0.4469 11.9818 0.5708 1.0463 5.4755 0.1554 0.1554 3-(3-hydroxyphenyl)propionate 47.4859 1.0000 26.1889 2.5548 0.1939 0.3288 0.9790 68.2039 0.5131 7.9742 0.1091 2.1608 60.7285 5.3256 0.1410 0.6167 2.6574 0.9421 1.5652 0.1926 0.1482 41.4526 14.4063 18.2613 0.0537 15.5927 0.8165 0.0537 0.0537 0.1404 0.2051 7.0841 0.5640 0.2800 0.2792 0.4368 4.7212 24.2756 1.2412 0.1241 1.0669 4.7180 0.9406 0.1865 8.2608 0.4825 2.8486 0.4259 7.2342 42.0100 1.9218 1.1657 0.1992 12.8120 0.8397 15.0883 0.7850 94.5186 0.2652 0.3027 462.6861 2.2902 0.8339 271.9891 0.1954 46.6619 0.2869 0.3803 0.0767 1.6580 0.3331 0.4247 1.0897 59.8774 0.6375 3-(3-hydroxyphenyl)propionate sulfate 11.0146 0.1237 0.5960 0.1434 0.1237 0.1237 0.1237 13.2850 0.1237 2.7631 0.1237 0.5747 0.8004 0.2270 0.1237 0.1237 0.1237 0.1237 0.1237 0.1237 0.1237 20.4139 0.3887 0.2736 0.1237 0.2537 0.1237 0.1237 0.1237 0.1237 0.1237 0.8107 0.1237 0.1237 0.1237 0.1237 1.0665 15.4596 0.1237 0.1237 0.1237 0.1237 0.1237 0.1237 1.9101 1.6652 0.4587 0.1237 0.2288 13.1891 0.1237 0.1237 0.1237 1.8962 0.1237 0.1588 0.1237 11.9538 0.1237 0.1237 3.2085 0.9972 0.2724 5.9709 0.1237 11.5193 0.1237 0.1237 0.1237 1.0000 0.1237 0.1237 0.1237 7.0254 0.1237 3-(4-hydroxyphenyl)lactate 1.5633 0.1663 1.5696 0.9330 1.1421 0.3481 0.7264 0.4771 0.9633 2.3608 4.0940 1.0518 2.0682 1.8376 1.0461 2.3122 1.3040 0.2407 2.1355 0.4313 1.0902 1.5132 1.1466 7.9850 3.1069 1.0000 0.7987 0.4089 1.1046 1.9355 0.2536 0.7545 0.1662 0.1869 0.9203 0.5302 3.0930 0.3787 0.4553 3.1346 2.6548 0.1700 0.4807 3.2238 4.8659 0.1773 1.4170 4.4691 0.9791 0.7051 1.1308 0.1729 0.2280 11.4162 0.1545 0.7875 0.1975 0.2880 0.3903 0.4142 1.2910 2.0947 0.9750 0.1980 1.0072 1.3330 7.6683 1.7691 0.3374 1.6915 0.8833 2.6620 3.6482 0.3689 0.2131 3-(4-hydroxyphenyl)propionate 38.3651 0.7358 18.7446 0.7961 1.4326 0.7027 0.4307 11.5393 0.5011 10.8750 0.4607 2.3192 59.6521 1.5598 0.4156 0.3916 3.1994 0.5443 0.7302 0.2504 0.6290 29.7575 38.4176 1.7866 11.2801 8.2489 0.6995 135.6611 0.2621 0.7774 0.3804 20.9540 0.6224 0.8606 1.6134 0.2466 0.9456 33.3167 1.2058 0.3289 0.8194 0.8109 1.3604 2.7430 11.1070 0.7430 2.7652 0.8205 7.6835 1.0994 1.0827 0.9358 0.6272 4.0028 0.5324 89.7246 0.8128 78.9400 0.3068 0.4883 158.9253 2.3050 0.9350 20.4161 0.5417 115.4549 0.6739 0.4268 0.6845 0.5192 1.6402 1.0651 1.2364 48.1285 1.0000 3,4-dihydroxybenzoate 1.9229 6.9737 0.8399 1.1032 1.0193 0.6037 0.2371 4.6995 0.5246 0.4020 0.1080 0.9655 0.3048 2.8296 0.2182 0.1080 0.4218 1.5019 0.8294 0.6431 0.2059 0.4741 1.5565 0.5502 7.1750 0.1080 3.4783 4.7118 0.1080 0.3519 1.4761 0.8736 0.4801 2.0827 1.0942 0.1602 2.7506 1.2634 3.2672 0.7321 0.8374 0.4552 1.0278 2.2844 0.4508 2.8410 3.4457 0.8362 1.1747 2.4295 1.2663 0.1994 1.1524 0.1923 0.1080 0.9807 2.3511 3.5857 0.8305 0.4848 7.2727 0.6437 2.7341 5.2302 1.1462 1.4757 0.1080 0.2327 0.4616 1.8390 1.0587 1.0292 0.2630 0.4060 0.8022 3,4-dihydroxyphenylacetate 6.3555 0.2636 0.1040 0.2660 0.1040 0.1040 0.1040 98.5233 0.1040 0.1040 0.1040 15.1105 0.1192 0.1040 0.1040 0.1040 0.1040 0.1040 0.1503 0.1040 0.1040 0.1040 0.3329 0.5283 1.9234 0.1040 0.1040 199.5952 0.1040 0.1040 0.1040 0.8778 0.1040 0.1040 0.1040 0.1040 0.1040 40.8815 0.1040 0.1040 0.1040 0.3916 0.1040 0.1040 1.4986 7.9866 0.5920 0.1040 0.1040 13.2888 1.4351 0.6423 0.1040 0.1040 0.1040 0.1040 0.4088 34.9159 0.1040 0.1040 125.2107 0.3566 0.1040 63.6788 0.1040 1.1222 0.1040 0.1040 0.1040 3.7896 0.1040 0.3728 0.4954 0.1040 0.1040 3,7-dimethylurate 1.4806 0.3834 0.6849 0.5746 2.8760 1.6656 2.2622 0.2273 1.9578 1.6094 1.5716 0.5679 0.6094 0.3691 0.0780 0.2426 1.2952 0.2491 0.9859 1.0442 1.1101 5.2677 1.0141 6.7295 1.1989 1.2926 1.7375 2.4288 0.6608 0.0121 0.5970 0.0121 4.3458 0.2085 0.9835 2.7434 0.2474 0.5941 0.3797 2.5814 0.8146 1.3083 0.2231 0.0297 0.3588 1.0201 0.2433 1.2502 1.6444 0.9127 0.6869 1.9201 0.2543 0.7407 0.5649 1.8175 5.0939 1.4507 1.4465 0.0768 0.2538 1.6199 2.4696 1.3612 0.7513 2.6917 0.3170 0.4617 0.0705 0.4848 0.0121 2.6815 2.0271 2.0252 0.0121 3-aminoisobutyrate 8.7674 0.3996 0.5503 0.9233 1.2797 0.3432 0.1697 1.1036 0.8443 19.3300 1.1890 11.7378 0.8275 0.7532 0.9296 1.0000 1.9127 0.5871 0.9213 0.4147 2.5684 1.7846 1.6619 1.7721 1.5272 0.3417 1.8945 3.7137 2.8307 0.1697 0.1939 1.5432 0.2408 0.3506 0.9044 3.2261 4.0444 5.3155 0.7605 1.3016 0.8155 0.9297 0.6328 0.6514 27.0178 1.5099 0.6289 7.6893 0.8188 0.8163 2.4627 0.3195 0.2219 7.4701 1.1606 2.0577 0.5716 7.2441 0.1697 0.4205 8.3826 50.3743 3.8068 12.0048 3.3738 2.8895 0.3755 0.6365 0.2190 3.9109 0.2591 1.2950 0.5374 0.3420 0.3369 3beta-hydroxy-5-cholestenoate 7.6986 0.1103 0.1103 0.1103 0.1103 0.9807 0.1103 1.0453 0.3300 0.1103 0.1103 3.0625 2.8651 0.1887 0.1103 0.1103 0.1103 0.1103 0.1103 0.2921 0.8728 0.1103 0.1103 4.4367 1.6378 0.3295 0.1103 1.5828 0.1103 0.1103 0.3798 0.6398 0.1103 0.1103 0.1103 0.5125 0.4502 1.2394 0.1103 0.8835 0.1103 0.1103 0.1103 0.1103 5.6646 0.1103 0.3972 0.1103 0.1103 0.9932 0.1103 2.9424 0.1103 0.1103 0.1103 1.0708 0.1103 5.3194 0.1103 0.1103 0.5978 0.1103 0.1103 1.0611 0.1103 4.7939 0.1103 0.1103 0.1103 1.0814 0.1103 1.0068 0.1103 0.1103 0.5176 3b-hydroxy-5-cholenoic acid 4.1786 0.5282 0.1487 0.6670 0.1487 2.1969 0.1487 1.8028 0.8111 0.1487 3.7988 2.8638 2.0227 0.2783 0.1487 1.6516 0.5566 1.2247 0.1487 1.2223 0.4893 0.4007 0.6301 1.8751 2.9193 0.2200 0.3217 4.3594 0.1487 1.6918 0.7901 1.5334 0.1487 2.0552 0.6242 0.3460 0.2758 1.7590 0.4340 1.1427 3.0526 5.3167 0.1487 0.3979 4.1907 0.2721 0.8039 1.7665 0.1487 0.4708 0.5656 1.1952 0.1487 3.2397 1.3198 0.6001 0.1729 2.3840 0.1487 0.9126 0.9705 0.3727 0.1846 1.7990 0.4738 3.5553 1.3329 0.1487 1.4483 1.0295 0.9197 0.2097 1.3435 0.3473 0.1487 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) 1.6111 0.3040 0.3040 1.0166 8.3961 0.3040 0.3040 0.3040 2.7416 0.3040 0.3040 0.3040 0.3040 0.3040 0.3040 0.3040 0.3040 0.6249 0.6512 0.3040 0.3040 0.3040 0.3040 6.3589 0.3040 0.3040 0.3040 0.3040 0.3040 0.3040 0.7674 0.3040 1.2245 0.3040 0.3040 0.3040 0.3040 0.3576 0.9165 2.5559 4.1162 0.9750 0.3040 1.1595 0.3040 0.3040 0.3040 4.6421 0.3040 0.3040 0.6204 0.3040 0.3040 0.9834 0.3040 0.3040 0.7272 0.3040 0.3040 0.7556 0.3040 0.3040 1.2681 0.3040 0.3040 1.1390 0.3040 0.8653 0.3040 0.3040 0.3040 0.3040 0.3040 0.3040 0.3040 3-carboxyadipate 0.5465 5.7361 1.3617 1.1428 1.3604 1.1107 0.7508 0.8244 2.5571 0.8687 0.2262 0.1939 0.2424 0.8126 0.8571 0.6960 1.4028 3.6624 0.7687 2.4178 0.3353 0.4462 1.9529 0.6654 0.4943 0.6379 2.4031 0.8307 0.2760 1.4265 1.2813 0.7829 0.6641 1.9978 1.0922 0.7591 1.7473 0.1906 5.2222 1.0324 0.3383 1.5078 2.2828 1.5605 0.2535 0.6136 0.9511 1.2185 0.6667 0.5922 1.0875 0.8595 3.7397 0.8509 2.1341 1.0000 1.7989 1.6991 1.5415 2.6460 3.1437 1.3248 3.6716 0.1693 0.4000 0.2766 1.3157 0.3973 0.9173 0.4055 1.5804 1.3983 0.4095 1.2195 1.3733 3-dehydrocholate 0.3774 0.0059 3.4144 0.1120 0.0059 0.0059 0.0059 0.5171 0.0059 0.0059 0.0059 0.1218 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 11.1040 0.0059 0.0059 3.9484 0.0059 0.0059 0.0059 5.7219 0.0059 0.0059 0.0059 0.0059 0.0059 0.7136 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 9.2703 0.0326 0.0059 0.0059 0.0059 0.0209 0.0059 0.0059 0.0059 1.2864 0.0059 0.0059 0.0059 2.3251 0.0059 0.0059 1.5436 0.0059 0.0059 2.6987 0.0059 0.0971 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 0.0059 3-hydroxy-2-ethylpropionate 1.0000 0.2493 0.9523 0.2493 0.2493 0.2493 0.2493 0.6213 0.7951 0.7343 0.9752 2.0184 0.2493 0.2493 0.2493 0.2493 1.3379 0.2493 0.2493 0.2493 0.2493 0.2493 0.2493 0.2493 0.2493 0.2493 0.2493 1.0128 0.2493 0.2493 0.2493 0.2493 0.2493 0.7798 0.2493 0.2493 0.5200 0.2493 0.8594 0.2493 1.0033 0.2493 0.2493 0.2493 0.2493 0.2493 0.2493 2.4483 0.2493 0.2493 0.9045 0.2493 0.2493 11.8539 0.9988 0.2493 0.2493 1.9830 0.2493 0.8902 9.1264 1.4418 2.0159 0.2493 1.6184 0.2493 0.2493 0.2493 0.2493 0.7625 0.2493 1.1972 0.2493 2.3725 0.2493 3-hydroxy-3-methylglutarate 3.2814 0.3255 4.2425 1.8267 0.2632 0.4903 0.6681 1.8438 0.8700 0.8039 1.5910 4.5020 3.2412 1.1802 1.8534 0.4551 1.9954 0.4582 1.0021 0.2092 6.7056 0.7060 0.6303 3.5305 9.5237 1.0676 0.5241 2.4436 0.3295 0.8525 0.4432 0.8330 0.9928 1.0302 0.6249 0.3156 1.0000 3.5397 2.1985 0.9234 0.7992 0.4900 0.8593 1.0096 3.3565 0.1047 2.3611 2.8049 0.7725 1.8887 1.0078 0.5855 3.2149 11.7839 0.8439 2.2281 0.3518 3.0772 0.8951 1.0278 2.2457 4.2949 1.3918 0.9827 0.8223 3.0352 3.2849 0.9826 0.6574 0.4784 0.3645 0.6092 4.8851 1.1917 0.5424 3-hydroxybutyrate (BHBA) 0.4329 1.2984 0.1604 1.5977 0.4782 0.8514 0.3673 3.6993 0.3278 0.6032 0.2014 1.8174 0.2561 2.3541 1.6562 2.7907 0.4506 10.5204 1.5924 0.9407 0.1431 0.1397 0.5101 1.4674 1.0798 0.4448 1.4487 1.0044 0.9613 0.7161 0.0815 3.8048 3.3768 2.9819 0.8917 2.6878 0.6814 0.4791 1.9000 0.9956 0.2167 2.3762 0.6823 0.2290 0.7769 2.1756 6.4505 0.6036 0.0815 8.2252 1.0513 3.4866 1.3886 0.6732 1.7448 0.6888 1.6032 2.1428 2.2038 1.4021 9.3588 1.5302 1.3753 1.0892 0.5749 8.5508 0.2686 0.3437 3.5698 0.4378 0.4300 0.2345 1.1036 0.7146 0.1093 3-hydroxydecanoate 1.9268 0.4236 2.7931 1.6127 0.4998 1.6507 0.3889 2.0109 2.5668 0.7268 0.5364 1.2473 0.5158 0.8540 1.2605 0.9495 1.4054 0.8578 1.1884 1.2113 1.9210 0.8682 0.7196 2.2257 0.3318 0.4438 0.7801 0.5386 1.1690 1.2212 0.4713 1.2145 0.4333 1.5332 0.7999 1.1023 0.7656 0.8207 1.3788 1.6595 1.3287 0.7942 0.5989 1.1337 2.1908 1.4096 2.2918 1.9083 1.4038 0.9114 0.7333 1.1663 0.9462 6.5945 0.6129 0.6610 0.6019 1.6550 1.1591 0.7303 0.8977 1.3664 1.8869 1.3194 0.5539 0.7952 1.0902 1.2044 1.0000 0.5360 1.3221 0.9164 0.9474 0.3943 0.5570 3-hydroxyhexanoate 0.9804 0.2523 1.0188 1.1998 0.6672 0.9868 0.1894 1.5956 0.9265 0.5474 0.1894 1.0287 12.0743 0.6556 0.6867 1.3725 1.0123 0.9053 1.2123 0.5042 0.2921 0.4281 8.9834 2.1975 0.2920 0.2850 0.5902 0.7187 0.9877 0.4577 0.1894 5.9261 1.3160 1.1555 0.7234 1.6465 1.6935 1.0950 1.8344 1.1836 1.8718 1.7074 0.4416 0.1894 1.0971 0.5443 1.0475 1.1032 0.3736 2.3257 0.4272 2.0773 0.7334 1.2712 0.2936 0.6413 0.7801 1.2365 2.8138 1.4440 6.8500 0.6865 1.5412 3.4632 1.9417 4.6406 0.4663 0.6472 0.5795 0.7099 0.8790 1.8401 14.1617 0.3964 0.3292 3-hydroxyhippurate 0.6159 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.7095 0.2299 2.7829 0.2299 0.2299 0.2299 0.4137 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.4315 1.8915 0.2299 0.2299 0.2299 0.2299 1.0000 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 1.8678 0.2299 0.5575 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 0.2299 244.7335 42.4744 0.2299 0.2299 0.8426 1.0673 0.2299 0.2299 84.7949 0.9991 0.2299 0.2299 0.2299 1.7412 3-hydroxyisobutyrate 0.7190 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 1.0000 0.2148 0.2148 0.2148 0.3797 0.2148 0.2148 0.2148 0.2148 1.5941 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.4820 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 0.2148 1.5497 0.2148 1.0273 5.2961 0.2148 0.2148 0.6362 0.2148 0.2148 5.5007 0.2148 0.2148 0.4693 2.5897 0.2148 0.2148 8.4106 0.5157 1.2257 2.6916 0.2148 0.2148 0.2148 0.2148 0.2148 0.5403 0.2148 0.6450 0.2148 0.2148 0.2148 3-hydroxylaurate 1.0629 0.5812 1.6227 1.2843 0.8386 1.1213 0.4836 0.9656 2.2471 0.6623 1.1600 0.6972 1.6005 0.7147 1.5051 0.6944 3.2898 1.1796 0.7508 1.0085 0.8797 0.6173 8.0091 2.3218 1.0000 0.7186 0.5601 1.1681 1.6827 1.3459 0.2841 1.4986 1.3610 1.7300 1.6992 0.8447 0.5330 0.9798 0.4865 0.9926 1.3064 0.8848 0.5060 1.3603 3.5155 0.6808 1.7448 20.2090 0.8214 0.5407 0.9928 0.7566 0.9850 1.7298 0.6569 0.4101 0.9111 1.8026 2.1246 0.8872 1.8126 1.1964 0.9278 1.5778 0.6227 2.4327 1.3575 1.0044 1.3684 0.5681 1.0157 0.6524 1.4486 0.4184 0.9332 3-hydroxymyristate 0.9714 1.0447 0.5369 0.7402 1.1291 0.7721 0.6222 1.1249 1.3511 0.8198 3.3317 0.8008 2.7109 0.9784 1.1990 0.5882 6.3498 1.4055 0.7540 0.8273 1.3770 0.7506 5.5363 2.6553 0.6464 0.7826 0.8801 1.0203 1.5601 1.1547 0.6887 1.1550 8.9033 1.6379 1.0953 1.0457 0.7037 0.7985 0.5986 1.2134 0.8076 0.6425 0.6087 1.1983 1.6258 0.5023 1.2984 20.2661 0.9040 0.7491 1.5310 0.5967 0.9229 3.4743 0.7030 0.7308 1.8356 0.9003 2.5173 0.8733 1.0583 1.0000 0.8870 0.8028 0.8156 1.7635 4.3205 0.5215 2.1361 1.2598 0.9525 0.8513 1.5545 1.0059 1.3318 3-hydroxyoctanoate 1.1944 0.5431 1.2655 1.7302 0.3652 1.4718 0.3770 1.7915 1.4382 0.6476 0.5200 1.1933 0.7971 0.6318 1.4859 1.7646 1.4183 0.6630 1.4425 0.8318 0.9044 0.5963 1.3849 1.4207 0.5554 0.3989 0.5139 0.9006 1.0367 0.6889 0.3542 1.5183 0.6561 1.1604 0.7733 0.8108 1.0000 1.1054 2.0397 0.7674 0.9944 1.3777 0.5276 0.7530 1.5008 0.8777 1.6096 1.4105 0.6224 0.5884 0.6760 2.1805 0.7562 2.2508 0.3542 0.3542 0.6493 1.6293 1.1893 1.2994 2.4497 1.2395 1.6404 1.4534 0.5014 1.1246 0.6286 0.7817 0.8053 0.9178 1.3338 1.1071 1.4032 1.2024 0.5580 3-hydroxypalmitate 1.0021 0.1121 0.1121 0.1121 0.1121 0.1121 0.1121 0.1121 0.1121 0.1121 7.7583 0.9344 1.9867 0.3777 3.7087 0.1121 0.1121 0.8329 0.1121 0.1121 6.3654 1.4649 2.3997 3.3472 0.3821 1.9169 0.1121 0.3919 0.9582 0.4991 0.1121 0.1121 2.0467 0.1121 0.1121 1.6328 0.4151 0.3992 0.4506 0.1121 0.2898 0.1383 0.2801 0.1121 2.5677 0.1121 0.1121 8.8887 0.1121 0.1121 1.1411 0.9523 0.6388 3.7055 0.1121 0.1121 3.0960 0.4321 1.5471 0.1121 1.3977 2.5820 0.1121 0.4482 0.3005 2.6118 3.2415 0.1121 1.4698 1.3693 0.5150 0.4478 0.9690 0.3026 1.0000 3-hydroxyphenylacetate 0.7377 1.5313 0.9985 3.2668 0.1823 0.7548 1.0347 7.2788 1.8069 0.5456 0.8944 0.0816 7.0655 2.1300 0.4719 0.0816 2.0745 0.2817 0.9877 0.0816 0.0816 0.7419 0.0816 0.0816 0.0816 0.5585 0.5125 0.0816 0.0816 0.0816 0.0816 0.2007 0.2325 0.9148 0.0816 0.0816 2.3150 0.1901 2.5660 1.6578 2.4197 1.1760 1.0131 0.4707 0.8478 0.0816 1.4441 0.0816 1.7149 8.9461 3.8781 1.5630 0.3309 2.4136 0.6439 0.9253 1.4293 0.0816 0.0816 0.7986 0.0816 1.0000 0.8007 0.0816 5.2839 5.5716 1.2365 0.5362 0.0816 4.8943 0.8005 2.4287 1.3983 0.6330 0.0816 3-hydroxyphenylacetate sulfate 0.4428 0.2105 0.2105 0.5955 0.2105 0.2105 0.2105 6.2085 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 1.0062 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 1.9578 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.3241 0.2105 0.2105 11.7430 0.2886 0.2105 0.2105 0.9829 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 0.2105 1.8516 0.8605 0.2105 1.0000 4.8015 0.2105 0.2105 0.2105 8.8659 0.2105 0.2105 0.2105 0.2105 0.2105 3-hydroxysebacate 1.4335 0.7617 1.1231 1.0185 1.9980 1.5253 1.2775 0.6720 0.6503 2.6554 0.3387 2.3876 0.2127 1.2353 0.6993 0.2797 1.0036 0.0410 0.4788 0.0410 1.6748 1.6155 0.9652 1.0517 0.4729 0.7789 2.6205 0.5877 0.7939 0.0410 0.5220 0.4858 1.7862 0.0410 1.3784 1.0957 0.6748 0.4227 0.0410 1.8586 0.3946 0.2992 0.5425 2.2698 0.9964 0.4720 1.0907 3.4777 1.6435 0.6065 0.2008 1.4729 0.0410 0.8499 0.6924 1.6069 4.4246 1.4185 1.4773 0.7976 1.1919 2.1781 2.1052 0.4595 0.9633 0.9414 0.1284 0.6092 0.8994 1.3741 2.2362 2.8994 0.6930 1.0372 1.2086 3-hydroxystearate 0.3795 17.3777 0.0684 0.4909 0.9615 1.0853 1.0000 3.0138 2.1024 0.0684 1.1741 0.1299 0.1996 0.1089 2.2121 0.7186 1.4259 3.6352 0.4498 3.3993 0.8020 0.3795 1.9272 2.0261 0.1478 0.1795 2.0347 0.0847 1.6338 8.0293 0.5760 0.7141 2.8216 5.3652 0.8269 0.4903 2.2189 0.1482 9.3605 0.0684 0.0796 2.0714 0.2350 4.9112 0.4605 1.0958 5.3209 0.8944 0.4515 1.0689 8.6253 0.0684 64.8067 1.4959 1.4897 0.0684 4.5556 0.3011 0.4191 16.8525 0.3196 1.2551 0.2471 0.1121 0.6845 0.2368 0.9601 0.3593 36.5663 3.0753 2.2312 0.2279 6.4477 0.3595 17.0674 3-hydroxysuberate 2.4726 1.1048 2.8429 1.0943 0.7327 1.3349 0.8947 0.8287 0.6734 1.2117 0.5182 1.3315 0.3496 1.7516 1.8306 1.2176 0.5190 1.9493 0.9608 1.4161 1.3321 1.2823 1.6304 2.1524 0.5139 0.9203 1.8210 0.8189 0.8006 0.8994 0.7700 0.6977 0.7378 1.8579 0.8721 0.7852 1.3991 1.1592 0.8354 0.6342 0.8703 0.6430 0.7191 0.6909 0.7102 0.5079 0.8834 1.0187 1.1485 0.9898 0.8445 0.9490 0.5633 1.4907 1.0152 1.1866 1.0000 2.0394 3.5531 1.2089 1.5267 0.5915 0.7519 0.7179 0.7614 1.4827 0.6455 1.2680 1.1799 1.3466 1.5909 1.2065 0.4890 2.1637 1.9034 3-indoxyl sulfate 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.6552 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 6.6895 1.3448 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 0.2462 3-ketosphinganine 6.8069 0.2969 0.4338 2.6472 2.1280 0.8655 1.0163 0.7158 0.3977 1.2051 0.5227 1.1856 1.7159 1.2138 0.9777 1.2668 0.5673 2.4224 1.3331 1.1723 0.8022 3.2770 0.2520 2.3817 9.4615 1.5536 0.8261 1.7115 1.3217 4.3429 0.7541 2.8726 2.8098 1.0000 0.5541 0.9006 0.5537 0.4070 0.3661 0.3874 1.1694 1.2795 0.3409 0.5043 1.3262 0.6422 1.4958 0.8042 1.0556 1.4016 0.2777 2.1266 0.2730 1.7965 0.6042 0.6583 0.7306 1.7498 0.4735 0.4424 1.6876 2.2954 0.3672 1.4372 0.8639 1.4593 0.8509 0.7289 0.6559 0.0402 1.8968 0.4513 2.3904 1.0025 0.4982 3-methyl-2-oxobutyrate 3.9495 0.2088 3.4593 0.4397 0.4015 0.6672 0.3137 2.4873 1.5631 1.1731 7.3414 1.0000 0.5770 1.0357 1.3939 1.6533 0.2299 2.5732 2.3816 1.6438 1.1607 2.5565 0.5806 8.2182 2.1188 0.7635 0.3671 0.8629 3.7119 4.1029 1.2617 1.0077 0.6781 1.4571 1.3550 0.5607 0.4292 0.6867 0.3374 7.1174 0.9060 0.3175 0.1832 2.6060 1.7521 0.2148 2.1859 20.1755 0.6118 0.4710 0.7958 0.2919 0.4756 32.2629 0.4906 0.3650 0.4412 0.2792 0.6159 0.6572 0.1868 0.7707 7.7003 0.3181 4.9932 1.2955 5.7007 3.6245 3.6500 3.9640 0.5437 0.2920 0.8492 4.3121 1.9560 3-methyl-2-oxovalerate 1.1848 0.3760 1.4367 1.9354 0.4869 1.4638 0.7110 1.8417 1.0370 1.1778 3.4045 1.5286 0.7359 1.1143 0.3005 1.7776 0.6199 2.4980 2.6599 1.3615 3.7285 1.5669 0.1830 3.3790 0.5219 0.8708 0.3510 0.6172 2.5822 2.3866 0.7945 0.6547 0.5022 0.2018 1.0361 0.6902 1.0809 0.7746 0.3065 4.4689 1.6252 0.4870 0.8237 1.8923 0.1812 0.6787 2.2707 5.5000 1.6479 0.5865 0.7087 0.9616 0.3670 9.1982 0.6344 0.5968 0.7433 1.5020 0.2860 0.7248 0.2900 0.6211 4.4140 1.0000 2.7108 1.0616 2.1216 2.9047 0.7032 1.3855 0.5476 1.0482 0.3137 1.8123 0.9657 3-methyladipate 0.0417 0.0417 0.9849 0.6414 0.5513 0.0417 0.0417 4.4499 21.3635 0.0417 0.2596 0.0417 0.0417 2.5561 2.1619 0.8706 0.8354 21.0584 1.0151 14.5010 0.8555 0.0417 0.0417 0.0417 0.0417 0.1957 0.3899 0.0417 3.5209 22.2977 6.0933 1.1678 1.1195 21.7034 0.1969 0.0417 2.1334 0.2418 24.6519 0.2177 1.1113 14.0486 0.3075 0.7347 0.0417 0.3536 0.0417 8.5108 0.0417 0.6189 4.3809 1.2427 24.6376 22.6425 1.5569 0.0417 0.0417 1.2330 0.0417 0.0417 0.8881 0.7874 0.8512 0.0417 0.6369 0.0417 1.1102 0.1988 0.4843 1.3639 0.8185 0.4384 0.4938 0.7278 17.0224 3-methylglutaconate 1.1481 1.1871 0.8320 1.5794 1.0552 0.4284 1.1287 0.2203 0.2895 0.8458 1.0060 1.0447 0.9465 0.9957 1.4499 1.3576 1.0997 0.3142 1.9623 0.1186 0.7624 1.0205 0.4082 1.9081 0.5178 1.2689 0.2500 0.4922 0.3604 0.1811 0.4380 0.9437 0.8824 0.1186 1.3620 0.6260 1.1905 0.5645 0.1554 0.1818 1.0153 0.3992 0.7200 1.7181 0.7070 0.1186 1.8456 3.0878 0.6405 0.5107 0.2243 0.1824 0.5886 7.7093 1.0949 1.1818 0.7847 1.6790 0.1186 1.4400 1.7018 2.2259 4.3077 0.4753 0.3502 0.7962 1.9180 1.1284 0.1186 2.1297 1.0888 1.1452 1.0043 2.6042 0.1186 3-methylglutarate/2-methylglutarate 0.3342 0.7745 1.6751 0.6114 1.8028 2.1349 1.3164 0.3405 1.2298 1.4798 0.8709 0.2352 0.4089 0.8235 5.8739 2.8947 0.7428 4.2236 2.3010 1.3155 1.8781 0.3456 0.9594 0.8546 0.0880 0.6103 3.5503 0.1773 0.4038 2.9933 0.7742 1.2652 0.8669 1.8885 3.0281 0.9302 0.5571 0.1962 0.8179 0.3145 1.2330 2.8358 1.4202 1.3612 0.3579 0.6340 1.0588 1.0724 0.3568 0.2384 1.8510 1.2087 0.9632 1.3053 2.6562 1.8857 1.0000 0.5904 0.9867 2.0973 0.5988 3.1337 2.7353 0.1648 1.1437 0.3327 1.0688 1.1127 0.7962 0.4641 1.0277 0.8901 0.3259 1.1102 1.7000 3-methylglutarylcarnitine (2) 0.7580 0.1816 0.1816 0.1816 0.1816 0.1816 1.2420 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.3235 2.6370 0.1816 0.1816 0.1816 0.1816 0.1816 34.3296 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 0.3218 0.4435 59.4307 0.1816 0.1816 0.1816 0.1816 0.1816 0.1816 4.3575 0.1816 0.1816 0.1816 0.1816 0.1816 3-methylhistidine 3.6501 0.6102 1.7171 0.1728 0.1689 0.1143 0.6747 0.0979 0.0769 5.4620 0.1826 1.0926 0.3499 4.0688 27.7311 0.8375 0.6630 0.1341 0.1475 0.3518 1.0027 0.8249 0.3824 11.2243 1.5944 15.9092 3.1152 2.9567 2.1922 0.2874 1.0073 1.9359 0.0550 0.3530 0.0550 1.1054 0.1915 4.0383 0.0550 3.4844 5.4802 0.1056 0.1331 0.7243 28.0496 0.5141 0.3835 3.7559 0.2577 0.3587 0.0829 1.6384 0.0550 8.0098 2.7662 0.3198 1.6184 1.7111 0.1164 0.2930 1.4312 1.3792 25.9988 15.8934 0.9973 1.2209 1.3557 1.1462 0.1494 41.0280 0.4890 0.1777 6.6117 0.1262 1.8571 3-methylxanthine 2.8484 0.3674 2.3819 3.4189 0.1225 0.7223 1.5393 0.7801 0.0716 1.5259 0.4857 2.1531 0.5263 0.3118 0.0992 0.1919 0.5382 0.0716 1.4144 0.0716 1.0533 3.1204 0.8988 1.7763 3.3980 0.6790 1.1477 6.5490 0.4793 0.0716 0.0716 0.0716 0.1290 0.0716 1.0000 0.8651 0.0716 0.7949 0.0716 1.2822 1.0904 0.9850 0.5877 0.0716 0.5165 3.7493 0.9181 11.9861 2.4580 5.7131 1.5675 0.6967 0.0716 3.3645 0.3328 0.5694 4.7862 2.6817 0.6621 0.2079 1.0660 21.4527 5.0855 0.9532 0.3883 2.0466 0.0716 0.5160 0.0716 3.8713 0.0952 14.2657 1.8495 0.0716 0.0716 3-phenylpropionate (hydrocinnamate) 0.1233 4.1796 0.0439 4.5784 0.9112 2.3087 1.3169 4.8867 0.7494 0.1062 0.8371 6.5087 0.1696 1.7918 0.3344 0.6070 2.2715 0.7957 2.0020 0.2590 0.1924 0.0636 0.0612 2.8885 0.0045 0.0415 1.2274 0.2175 0.3828 0.8040 0.1998 1.9446 6.1691 1.6187 1.1076 0.5545 3.4068 0.0840 3.1331 0.5419 1.1663 3.8010 2.8708 0.7118 0.1452 1.5251 1.4944 1.3509 0.0265 4.5591 3.8317 3.9311 1.0967 2.4628 2.1990 0.0488 2.7601 0.4623 0.3824 0.6338 0.1375 2.6585 1.0481 0.0681 0.8293 0.1479 2.5281 1.6072 1.0000 1.7367 1.7330 0.4117 6.2702 0.0724 0.3314 3-sulfo-L-alanine 0.6341 0.4176 1.3482 1.1057 1.5304 0.2380 0.9779 0.9780 1.7345 7.8705 1.6951 1.3851 1.9697 1.0305 0.4780 0.9589 0.7639 3.0457 1.0225 0.6580 1.1545 9.0370 0.2209 1.3068 3.8062 0.6054 0.6235 0.9206 1.2289 1.3306 0.7511 0.8058 0.3091 0.9730 2.8356 1.5863 0.9991 2.4129 0.3129 12.1610 0.9935 0.3150 0.8116 0.8934 0.6081 1.0009 1.2336 1.9178 1.7645 0.6021 1.1482 0.3954 0.2209 3.3367 0.3775 3.7682 0.6158 1.0424 0.8504 0.2696 0.3862 0.8097 4.4646 0.8758 11.3081 1.0933 0.4180 2.6983 0.6346 2.1959 0.9281 1.0324 1.4431 1.2591 0.5979 3-ureidopropionate 2.5958 0.5911 0.2209 3.1731 0.5971 0.3564 1.1393 0.5357 0.6818 0.5189 0.2473 2.2725 1.6334 3.0380 0.8455 0.8365 1.8906 1.1869 0.9738 0.4658 1.6101 0.0935 1.4742 2.4474 0.6548 0.0619 2.3093 3.4837 0.5177 1.3897 0.9764 1.6356 0.7953 0.9284 0.7383 0.4282 1.1516 2.4108 1.0000 0.8162 1.1330 2.9776 0.4430 0.2048 2.1391 2.9924 2.0068 1.3538 0.9578 3.3300 0.8921 1.6192 0.9518 1.5430 0.7731 0.7671 2.0019 19.8882 0.9676 0.1092 3.3456 3.1164 0.9769 6.9152 0.3360 4.4007 4.0920 0.9807 2.2285 2.5381 0.5353 1.0241 2.2539 0.2278 0.9982 4-acetamidobutanoate 1.7184 1.9070 3.3339 2.2772 0.2608 1.5255 0.7521 0.7768 0.4915 2.8628 0.4695 1.8638 0.7978 0.7020 3.0611 0.7751 0.6580 0.5418 0.7816 0.4735 0.2992 2.1469 1.2350 1.9608 0.6266 1.7340 3.4709 1.1219 1.6698 0.3906 0.3272 0.3429 2.5322 3.9825 0.6027 0.7201 2.6494 1.7634 0.3474 0.5293 1.1091 0.8043 1.4914 5.4050 1.5146 0.2543 0.7575 3.1441 0.6331 1.5241 0.4921 0.8948 0.4990 8.3458 2.2940 0.5726 0.2999 1.7323 1.0020 0.7835 2.2063 5.1579 3.0698 0.6945 2.4644 1.0000 0.3944 0.6070 1.1484 3.2711 0.5182 2.9197 1.3725 0.6150 0.8487 4-cholesten-3-one 0.0833 1.1431 0.2251 1.7634 1.4444 0.7177 0.4814 3.6762 2.2360 1.0000 4.3182 0.0934 0.2439 0.0774 13.9525 1.9665 0.5329 0.4675 1.0405 11.9022 0.9671 1.4730 4.8556 0.8832 0.0700 0.2891 0.9348 0.0739 9.8723 2.5561 2.0989 8.1473 0.8622 0.4831 4.4539 3.0972 0.1507 0.0768 0.4600 1.6457 3.1000 9.6405 9.1941 0.9285 0.2218 0.1648 1.8242 1.8170 1.2443 0.2973 4.3886 0.8148 0.8245 3.7359 7.1336 1.8694 1.6669 0.1291 0.6481 0.2354 0.0851 0.9843 5.6688 0.1556 3.6877 0.5720 2.4853 1.9364 1.1756 0.1419 0.6519 0.1525 6.5489 0.6224 2.0297 4-guanidinobutanoate 2.4914 0.8300 0.3011 6.3108 0.5240 0.4941 0.3763 1.1383 1.0000 0.8156 1.9949 7.0464 2.5769 1.1601 0.1672 0.3137 0.5491 1.0612 0.7143 0.5948 0.7590 4.4353 0.7803 0.9163 1.2026 1.4401 0.7632 3.5228 4.5421 0.6593 1.3179 0.4276 0.4743 1.2813 0.3934 3.1825 1.0827 3.9177 0.6900 0.7685 1.0372 0.5863 2.8389 1.2011 3.4250 0.6612 1.2099 1.9818 0.7079 1.7460 1.7380 0.6514 0.8254 3.6954 0.3903 0.4712 0.7036 2.2830 0.6793 0.3909 2.8129 0.8685 2.6409 0.8264 8.2366 2.0726 0.9819 0.4051 0.5208 9.2565 0.4727 6.0188 1.0332 1.1037 1.7643 4-hydroxybenzoate 4.5113 1.5301 0.9213 0.7576 0.4052 0.7552 0.4628 4.4973 0.9973 1.0367 0.3954 0.7373 8.8199 1.1055 1.9297 0.4946 0.4659 1.2555 1.9637 0.5168 0.3071 0.7590 0.3071 1.2614 5.5779 0.4965 0.7247 3.4970 0.6916 0.7389 0.3071 4.0693 0.3595 31.9205 0.3547 0.4138 1.5810 7.0535 1.0883 0.6299 0.5611 0.4645 0.3071 0.3071 5.2900 0.7001 2.1714 10.3562 0.3071 2.1292 0.3071 0.4025 1.9178 12.0436 0.7161 0.6566 0.3071 16.6135 0.3071 0.5099 11.4946 1.9086 2.6885 7.9775 2.0529 2.5696 0.7901 0.5469 0.5126 8.3940 1.0199 0.3071 0.5401 0.8764 1.0027 4-hydroxycinnamate 3.2225 0.0892 0.8396 1.7442 0.0892 0.6255 1.0283 5.8422 0.9999 3.6002 0.0892 0.8388 1.9374 1.3831 3.1224 0.0892 0.0892 1.6834 1.6073 0.4359 0.0892 2.2286 0.5610 0.0892 2.1575 0.3731 0.5866 3.2524 0.0892 0.5998 0.3280 0.4371 0.8844 0.9687 0.0892 0.0892 0.4467 9.7593 1.6164 0.6826 0.4418 0.4964 1.1177 0.8415 0.8997 0.1871 8.9128 2.5993 0.3002 0.0892 2.6714 0.7992 9.2026 0.0892 0.3800 2.7995 0.0892 6.5214 0.3848 0.6168 5.6750 5.5194 1.0420 2.6454 0.3552 3.5413 0.8947 0.4554 1.0001 0.4142 0.6800 0.0892 1.0259 4.1544 2.5148 4-hydroxycyclohexylcarboxylic acid 0.8981 3.0891 1.6960 1.5310 1.2720 0.4567 0.3428 0.3100 1.4963 0.1133 0.6501 0.1133 0.4719 0.1133 0.1133 1.9053 0.7473 7.2811 1.7178 0.1133 0.3169 1.2143 0.4275 0.5252 0.1133 0.1133 0.8121 0.1133 0.1133 0.9890 0.3672 0.1133 0.3165 0.5973 2.1686 0.2102 4.0949 0.1133 2.4459 1.0110 1.5733 1.1576 2.2161 2.6202 0.1133 0.4683 3.1948 0.1133 0.2954 1.6718 0.4242 1.1791 1.2171 0.2424 1.5525 2.2004 0.2148 0.1133 0.5106 0.1133 0.1528 0.5960 1.1040 2.3290 0.3669 0.1133 0.6041 2.9652 0.1133 0.1133 1.0242 0.1133 0.1133 11.6278 0.5835 4-hydroxyhippurate 0.3338 0.8392 0.3338 0.3338 1.0000 0.4183 0.3338 2.0289 0.3338 3.1224 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 2.9971 1.3202 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 5.7132 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.7876 0.3338 0.3338 1.3315 0.3338 0.8147 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 0.4582 0.3338 0.3338 0.3338 0.3338 0.7489 0.3338 0.3338 0.3338 0.3338 0.3338 0.3338 140.0170 17.7283 0.3338 0.8301 0.3338 0.3338 0.9781 0.3338 12.9230 0.3338 0.3338 0.3338 0.6048 1.0414 4-hydroxyphenylacetate 3.0801 1.2412 0.8477 1.6222 0.5284 1.6532 0.3499 1.9565 1.0795 1.0836 0.9704 3.8685 5.6945 0.6600 1.1623 1.1020 0.3762 0.9728 1.0000 1.0739 0.4239 1.0911 0.8711 1.2907 0.9209 0.9716 0.3176 2.2189 0.4281 1.4187 0.6296 5.8333 1.0860 0.4317 0.3872 0.1943 4.1783 6.0271 1.5276 2.2665 0.7144 2.5595 0.7119 0.5881 5.5007 0.2965 1.0159 2.2080 0.9331 1.0462 0.7730 1.8738 0.3752 3.8993 0.5344 0.8808 0.4563 5.3097 0.2720 0.6081 3.7127 3.5585 1.9516 7.4237 5.5730 3.9963 0.9108 0.4192 0.8421 4.9424 0.3263 0.3881 0.9810 0.7362 0.2881 4-hydroxyphenylpyruvate 1.3091 0.4844 1.2636 1.4425 0.5133 1.4593 0.6955 1.6170 2.5543 0.6896 1.6806 1.4413 0.4083 0.7938 0.3461 1.1864 0.6545 1.5733 1.5832 2.0661 5.7959 1.7170 0.1447 2.2372 0.3233 0.8236 0.3967 0.3337 1.6549 1.3260 1.1980 0.4920 0.2628 0.2623 0.5243 1.8538 0.9793 0.4883 0.3281 6.0057 0.9455 0.6250 0.8978 2.5971 0.9130 1.5856 3.6501 5.9615 3.2872 0.5979 0.5809 1.2648 0.6664 8.4577 0.4657 1.3206 1.1010 1.0725 0.3337 0.9112 0.4669 0.5992 6.5198 0.7477 1.6986 0.7742 1.2365 1.3222 1.0000 0.6481 0.7987 1.3273 0.2820 1.0390 1.1071 4-imidazoleacetate 3.6616 0.2241 2.0349 2.7512 0.2261 0.6807 2.1169 6.0687 0.3331 1.3300 0.1858 2.2066 0.8991 1.5034 5.8779 2.1282 0.3016 0.1260 0.3161 0.5621 1.9969 2.6510 2.0776 1.2277 0.2282 0.9415 1.8509 1.5262 0.2601 0.2438 0.3709 1.3926 0.2183 0.2261 3.6717 4.6774 2.0047 1.0955 0.2572 1.9247 2.1634 0.2760 1.0933 0.2265 0.9140 1.4767 0.3485 0.8651 0.7435 1.3876 0.2935 0.9809 0.2116 1.5239 0.1941 1.9171 1.0000 0.7555 0.2241 2.2687 2.1031 0.3229 1.8623 0.4885 1.7960 1.4725 0.6809 6.1080 0.2486 0.4480 0.2105 2.5473 1.5810 2.9921 0.4200 4-methyl-2-oxopentanoate 1.3948 0.2746 1.6257 1.9000 0.4131 1.5700 0.5683 1.8689 1.0844 1.3364 3.2818 1.6929 0.7118 1.2356 0.5812 1.9196 0.6364 2.1117 2.2847 1.2918 3.7661 1.4034 0.1632 2.6769 0.6765 0.9070 0.3508 0.5811 2.2660 2.2379 0.7140 0.6839 0.3701 0.3620 1.0120 0.9714 1.0791 0.8663 0.3362 4.4544 1.6815 0.5102 0.6870 1.4609 0.3656 0.7013 2.0775 4.2438 1.7865 0.5404 0.5862 1.1774 0.4067 8.6676 0.6848 0.6473 0.7448 1.6073 0.3839 0.6908 0.3981 0.6835 4.3085 1.0000 3.0688 1.2466 2.0811 2.5660 0.7645 1.0284 0.5702 0.9870 0.3176 1.8526 0.8998 4-methylcatechol sulfate 0.1462 0.2952 0.0978 0.2479 0.0978 0.0978 0.1191 9.5069 0.2024 2.0958 0.0978 36.9119 0.0978 0.0978 0.0978 0.0978 0.0978 0.0978 0.0978 0.0978 0.0978 1.0799 0.7978 0.6600 0.0978 0.0978 0.1821 9.1099 0.0978 0.0978 0.0978 2.2823 0.0978 0.0978 0.9085 0.0978 0.9201 21.0462 0.2292 0.0978 0.0978 0.0978 0.0978 0.0978 1.3836 34.0570 2.5118 10.5099 0.3466 10.6332 0.0978 1.8621 0.2989 1.3313 0.0978 0.0978 1.2275 10.7605 1.3630 0.0978 0.6553 0.2507 2.2988 0.0978 0.0978 3.9482 0.2481 0.0978 0.0978 2.2151 0.0978 0.8201 0.2802 0.3497 0.0978 4-methylthio-2-oxobutanoate 2.5360 0.1529 2.2674 1.4280 0.1529 0.8790 0.2895 1.3806 1.1149 0.7605 1.3033 1.3634 0.2035 0.7598 0.3641 1.4372 0.3077 2.8615 1.6561 1.2324 3.4218 1.8919 0.1920 3.9045 1.1795 1.0610 0.1529 0.2710 2.3913 2.0375 1.2748 0.3171 0.1529 0.1529 0.5260 0.8818 0.3350 0.5657 0.1529 7.1704 0.9390 0.2002 0.3429 1.2639 0.3066 0.6065 3.1242 12.2716 1.9010 0.1529 0.3229 0.8951 0.3728 20.9461 0.1529 0.1529 0.4569 0.9015 0.1529 0.6288 0.1529 0.3965 5.2919 0.2620 4.3402 1.3982 1.5461 1.8753 1.4216 0.5572 0.1529 0.3610 0.3234 2.1253 0.6566 4-ureidobutyrate 1.3976 0.6744 2.3478 1.2165 1.9337 0.3242 0.8175 0.5736 1.3843 1.0951 7.7367 1.0037 4.4576 0.8726 0.8905 0.9121 0.7232 2.1507 0.9963 0.6297 1.3876 3.1928 0.4893 3.7022 0.4043 1.9475 2.2748 0.8701 1.2172 2.6514 0.9774 0.9253 0.4832 0.9754 1.1891 0.3242 1.4478 0.5836 1.1135 2.7941 3.5279 0.5117 0.9574 7.8828 0.3242 0.3242 0.8834 3.3306 0.5048 0.9137 1.6239 0.6837 0.4374 6.9633 1.1201 0.3242 0.4126 1.0895 0.3264 0.5935 0.4230 0.7138 1.1729 1.1188 0.7808 1.3322 4.1497 2.3914 0.7053 1.5316 0.6164 0.5445 1.9778 0.3242 0.7165 5-(2-Hydroxyethyl)-4-methylthiazole 1.0415 0.3257 1.4134 0.4105 3.3754 0.4041 1.1389 0.3191 1.6253 0.9585 3.3682 0.7342 1.8723 0.6379 1.3364 2.4788 0.5469 24.7161 1.2892 25.0133 2.3267 0.3977 0.7944 2.7495 0.4492 1.1248 0.8312 0.5739 1.7105 0.7815 0.9025 0.4860 0.7891 1.4362 2.2230 0.5060 0.3132 0.4251 0.3452 2.9535 1.7951 0.1753 0.2886 17.6955 0.3300 0.3979 1.1318 5.4610 1.6162 1.1728 1.4333 0.8925 0.1367 2.6319 1.1700 2.8337 2.8411 0.5441 1.4401 0.4789 0.1367 0.3368 1.9844 0.4340 4.3371 0.4675 2.1279 2.7435 0.7808 0.1437 1.9028 0.5484 12.7508 0.5313 0.4443 5-acetylamino-6-amino-3-methyluracil 1.2162 1.8364 0.3532 0.7373 1.3837 2.0853 0.9336 0.5783 3.9202 1.3648 1.9989 0.0495 0.0119 0.0319 0.0459 0.2938 0.5862 14.3887 5.3155 2.6523 0.1320 0.4812 4.5469 3.3564 1.7245 1.0221 0.2559 1.8854 0.5519 2.8014 1.4347 0.0119 0.5399 0.6574 0.5530 1.1673 5.3137 0.2656 4.5151 0.2928 3.2468 0.8349 1.8206 2.4471 0.0753 4.8716 0.2601 1.0825 0.6225 1.4261 0.0935 0.5167 1.9962 0.4623 2.7338 0.7305 0.5472 1.0194 2.9752 0.8312 1.7605 2.2495 2.0451 2.8299 0.9806 0.6341 0.0236 1.1861 1.8772 5.0037 0.7710 0.9060 0.2793 0.3215 0.0958 5alpha-androstan-3alpha,17alpha-diol disulfate 2.7846 0.1114 1.6597 0.2507 0.1114 0.1114 3.7369 0.1114 0.1114 1.2953 4.2880 0.3014 1.2321 0.5409 5.9176 0.2585 0.1114 0.1114 0.1114 0.1114 5.5607 0.3800 0.1231 3.4831 4.6900 2.6737 0.1114 1.0206 0.1114 0.1114 0.1114 1.4028 0.1114 0.1114 0.1114 0.1114 0.1114 4.1770 0.1114 0.1114 0.9790 0.2686 0.1114 0.1114 1.0806 0.1114 0.1114 0.1114 1.4401 0.4447 0.4637 0.5944 0.1114 0.2350 0.1114 0.1114 0.1114 2.2323 0.1114 0.1114 2.2079 0.1114 0.1114 0.9794 0.1114 5.4392 0.1114 0.9337 0.1114 0.4165 0.1114 0.2831 0.2250 0.8721 0.1114 5alpha-androstan-3alpha,17beta-diol disulfate 5.0022 0.0376 0.0376 0.8109 0.0376 0.0376 11.0045 0.0376 0.0376 0.0639 0.0376 0.0934 2.9665 0.0376 0.0376 0.0376 0.0376 0.0376 0.0376 0.0376 11.6940 0.5197 2.6510 3.8069 8.4689 1.1339 0.0376 0.5663 0.0376 0.0376 0.0376 0.9128 0.0376 0.0376 0.0376 0.0376 0.0376 2.2374 0.0806 0.0376 0.0376 0.3869 0.0376 0.0376 1.7044 0.0376 0.0376 0.0376 0.7058 0.9137 0.4471 0.0727 0.0376 0.1977 0.0376 0.0376 0.0376 2.6278 0.0376 0.0376 8.5679 0.1116 0.0376 1.0863 0.0376 9.4352 0.0376 2.1153 0.0376 0.0376 0.0376 0.5890 0.0376 1.9326 0.0376 5alpha-androstan-3alpha,17beta-diol monosulfate (1) 3.5651 0.1667 0.1667 3.4208 0.3582 0.4840 15.8719 0.3576 0.1667 5.1123 0.4788 3.0666 0.1667 0.1667 2.3883 0.1667 0.1667 0.1667 0.5137 0.1667 1.2575 2.5918 0.1667 1.1430 2.4541 4.2178 0.1667 1.6255 0.1667 0.1667 0.1667 0.1667 0.2700 0.1667 0.1667 0.1667 0.8163 0.9261 0.1667 0.8453 0.1667 0.2255 0.1667 0.1667 1.8095 0.1757 0.1667 0.1667 0.1667 0.4160 0.1667 0.6049 0.1667 0.4025 0.1667 0.1667 0.1667 4.9233 0.7550 0.7461 1.0000 0.1974 0.1667 1.0898 2.0689 3.8823 0.4460 2.6606 0.1667 0.1667 0.1667 0.4092 1.3483 1.7661 0.1667 5alpha-androstan-3beta,17alpha-diol disulfate 1.1123 0.1612 2.0391 1.3915 0.1612 0.1612 0.1612 0.1612 0.1612 2.2700 0.1612 2.9774 0.1612 1.5178 7.5925 0.1612 0.1612 0.1612 0.1612 0.1612 1.0684 0.4293 0.4289 0.1612 2.6889 2.2344 0.2301 1.1607 0.6552 0.1612 0.1612 0.8020 0.1612 0.1612 0.1612 0.1612 1.0930 0.6411 0.1612 0.1612 0.1612 0.1612 0.1612 0.1612 0.4203 0.5492 0.1612 0.2429 0.9316 0.3251 0.1612 0.1612 0.1612 0.3720 0.1612 0.1612 2.5149 1.2940 2.3394 0.1612 1.5932 0.8914 0.1612 0.7170 1.0822 1.8100 0.1612 0.6854 0.1612 0.7249 0.1612 0.1612 0.1612 0.2367 0.1612 5alpha-androstan-3beta,17alpha-diol monosulfate (1) 0.1574 9.8076 1.7562 0.1574 0.5424 1.3554 7.1867 0.1574 0.1574 0.5976 0.1574 2.9928 0.5041 0.1574 3.5306 0.1574 1.2311 0.1574 1.8412 2.4395 1.0270 0.1574 3.4761 1.5128 0.1654 0.5377 0.9730 0.2766 5.9508 0.6897 0.1574 0.8484 0.7978 0.1574 0.1574 1.2408 0.4246 0.3269 0.1574 1.7822 0.1574 0.7379 0.1574 2.4114 0.1574 1.6791 0.7241 0.5276 0.9694 0.5660 0.2625 0.1574 11.3025 0.1574 1.9866 0.1574 3.4143 0.1574 6.5264 3.4689 0.1574 0.1574 0.5052 0.1574 0.7067 0.2019 0.4264 1.8157 34.7833 0.1574 0.5275 0.1574 4.3257 0.1574 0.6823 5alpha-androstan-3beta,17beta-diol disulfate 1.3400 0.0909 1.0833 4.2183 0.0646 0.0646 0.0646 0.0646 0.0646 3.2567 0.0646 3.7258 0.0646 0.4344 6.0645 0.0646 0.0646 0.0646 0.0646 0.0646 2.4970 0.6324 0.0646 0.0646 2.7474 0.1625 0.9040 1.0305 0.0646 0.0646 0.0646 0.6625 0.0646 0.0646 0.0646 1.1978 1.7123 1.0090 0.0646 0.0646 0.0646 0.0646 0.0646 0.0646 0.9030 0.5230 0.0646 0.0646 0.0845 0.6206 0.0646 0.0646 0.0646 0.2684 0.0646 0.0646 0.0646 1.2846 0.0646 0.0646 3.8947 1.0000 0.0646 0.9367 1.8960 2.3622 0.0646 0.3426 0.0646 0.0646 0.0646 0.3429 0.0646 0.8248 0.0646 5alpha-androstan-3beta,17beta-diol monosulfate (1) 0.1234 3.8170 2.5802 0.1713 1.3543 1.4039 0.2965 0.1234 0.2480 1.0679 0.9335 0.8314 0.5014 0.1234 3.9449 0.1234 0.7086 0.4410 0.5305 0.9632 0.1819 0.1234 0.6786 0.9817 0.1234 0.2241 0.1291 0.1234 0.7190 1.5793 0.4874 0.2562 7.2358 3.7858 0.7444 0.1234 0.1370 0.1234 1.3808 1.3419 1.2845 2.2410 0.7028 2.0827 0.1234 0.5609 0.1234 1.3109 0.4941 1.4024 0.1234 0.5769 4.2695 0.6492 2.7778 0.3071 1.8740 0.1234 4.3123 1.3215 0.1234 0.1234 1.0183 0.1234 1.2472 0.1234 3.0211 2.3197 12.5748 0.1234 7.4499 0.1234 3.1924 0.1234 0.1833 5alpha-androstan-3beta,17beta-diol monosulfate (2) 0.1214 0.1214 0.1214 0.4945 0.1214 0.1214 0.1214 0.1214 0.1214 3.4552 0.1214 4.0930 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 1.6626 1.0000 0.1214 0.1214 0.9530 0.1214 0.1214 0.3228 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.4270 0.8220 2.4254 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 0.1214 1.1613 0.1214 0.1214 0.7095 1.5569 0.1214 0.1214 0.1214 2.9518 0.1214 0.1214 0.1214 0.1214 0.1214 0.8111 0.1214 1.0001 0.1214 5alpha-pregnan-3(alpha or beta),20beta-diol disulfate 11.2666 0.0661 0.0661 0.8272 0.0661 0.0661 0.9072 0.0661 0.2112 0.0661 0.0661 0.6754 1.6357 0.0661 0.0661 0.0661 0.0661 0.0661 0.0661 0.0661 2.3819 0.9168 1.0919 0.3582 1.0014 0.0661 0.0661 0.4142 0.0661 0.0661 0.0661 0.0661 0.0661 0.0661 0.0661 0.0661 0.0661 0.9986 3.4641 0.0661 0.1745 0.0661 0.0661 0.0661 5.1677 0.0661 1.0831 0.5498 0.0661 0.0872 0.2900 0.0661 0.0661 2.1757 0.0661 0.0661 0.0661 13.0446 0.0661 0.0661 4.0537 0.0661 0.0661 0.0661 0.0661 6.4256 0.0661 1.6554 0.0661 0.0661 0.0661 0.3304 0.0661 3.0207 0.0661 5alpha-pregnan-3beta,20alpha-diol disulfate 1.2322 0.0737 0.6438 0.8505 0.0737 0.0737 0.0737 0.0737 0.2464 12.0708 0.0737 2.9617 0.0737 0.5643 1.4626 0.0737 0.0737 0.0737 0.0737 0.0737 1.1625 1.9107 0.2616 0.0737 1.9761 1.3778 0.2263 0.4984 0.0737 0.0737 0.0737 0.6680 0.0737 0.0737 0.0737 0.8696 1.2525 1.4359 0.0737 0.0737 0.2376 0.0737 0.0737 0.0737 0.8384 0.4137 2.5211 0.0737 0.3546 3.0725 0.0869 0.0861 0.0737 2.4089 0.0737 0.0737 0.0737 4.6942 0.0737 0.0737 4.3835 0.0737 0.0737 0.8204 0.3639 2.5520 0.0737 4.0156 0.0737 0.0737 0.0737 1.1406 0.0737 1.0000 0.0737 5alpha-pregnan-3beta,20alpha-diol monosulfate (1) 0.0845 6.2370 1.0000 0.1337 6.9397 0.4958 12.1602 0.1421 1.3961 4.0056 1.4261 0.2369 0.0845 0.2227 1.7710 0.4068 0.0845 0.0845 0.2744 3.2949 0.1765 0.1668 0.3474 0.0845 0.0845 1.3762 0.6130 0.0845 1.2532 1.3535 0.4759 0.1520 4.4237 20.5515 0.7872 1.4098 0.2865 0.0845 0.5668 0.0845 1.8501 0.5404 5.3210 14.5029 0.0845 0.0845 1.8782 0.8703 0.2743 2.5720 0.3001 1.1388 5.5755 15.0747 0.4044 0.0845 0.6752 0.2810 3.2606 1.9504 0.0845 0.5481 0.1269 0.0845 0.2689 0.0845 4.1869 3.8312 19.6923 0.0845 1.9979 0.2385 0.3772 0.0845 3.3116 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) 0.2633 0.2633 1.2790 0.6254 0.5532 0.7629 0.4854 0.3826 0.4228 14.5725 0.2633 3.5196 0.5918 0.2633 1.5669 0.2633 0.7791 0.2633 0.9589 0.2633 1.8043 3.2265 1.7790 0.2633 0.2633 2.6588 0.2633 1.5253 0.2633 0.2633 0.7426 2.5980 1.7188 0.2633 0.2757 1.2837 2.2759 2.1497 0.2633 0.2633 0.4867 0.4234 0.7917 0.2679 0.2633 0.7828 8.3602 0.2633 0.2633 4.0353 0.2633 1.0000 0.2633 2.7002 0.8469 0.4121 0.2633 4.3008 0.9608 0.2633 3.1758 0.3556 0.2633 0.2633 0.5337 4.3619 0.3005 5.0772 0.2633 0.2633 0.2633 2.3570 0.2633 1.2334 0.2633 5alpha-pregnan-3beta,20beta-diol monosulfate (1) 2.5142 0.0692 0.0692 0.8129 0.0692 0.0692 3.8005 0.0692 0.1956 1.2325 0.0692 1.1338 5.4300 0.0692 0.0692 0.0692 0.0692 0.0692 0.0692 0.1067 2.1778 1.2065 0.4757 0.5486 0.6013 0.0692 0.0692 1.6692 0.0692 0.0692 0.0692 0.0692 0.0692 0.0692 0.2333 0.4899 0.0692 1.0350 1.6810 0.0692 0.3509 0.3440 0.1695 0.0692 2.7885 0.0692 0.1063 0.6534 0.1639 5.1993 1.5706 1.4034 0.0692 2.5269 0.0692 0.0692 0.0692 4.5651 0.0692 0.3802 2.2053 0.5442 0.0692 0.6718 0.0692 4.5566 0.0692 4.2204 0.0692 0.0692 0.0692 0.8226 0.0692 1.0000 0.0692 5-aminovalerate 4.5771 0.9472 0.3971 1.2121 0.5265 1.0000 0.6001 2.9070 0.8958 1.2781 0.7858 1.3499 0.3273 0.8433 0.6821 0.6951 2.4722 0.7829 1.1626 1.0581 0.3750 0.5021 0.7227 0.7788 22.3016 4.7314 1.0954 14.7059 1.4282 0.7192 0.4343 8.4831 0.4387 0.6186 0.6397 0.7274 2.9661 24.3677 0.4314 0.7793 1.1086 1.5489 0.3473 1.2898 4.0115 0.6625 1.6907 1.5771 0.3118 1.3262 1.2537 0.7842 1.0773 3.9622 0.6276 0.7919 0.9440 3.4496 0.7063 1.1073 8.8712 1.5746 2.1037 8.8098 2.6960 3.9237 0.8973 0.4045 0.5835 2.7445 0.4987 1.1048 2.8132 0.5247 0.4081 5-dodecenoate (12:1n7) 1.2045 1.6752 1.2890 0.8891 0.0839 1.4815 0.4882 1.9705 2.2867 0.6342 0.7990 1.5116 1.6677 0.5801 2.2623 2.4004 8.3139 0.2670 1.7640 0.5772 1.8110 0.6229 0.4222 0.9175 0.3057 1.6622 0.4474 1.2504 2.5127 0.8845 0.3095 2.0068 0.5195 2.6374 1.7979 0.6443 0.3193 1.8596 0.5469 1.8092 2.8369 2.1072 1.7036 0.3510 3.7194 0.4507 0.7499 0.5875 0.8179 0.3694 1.0447 0.9662 1.7828 1.0338 0.5341 0.0839 0.2222 1.8468 2.6392 0.4210 2.2389 0.9652 0.5248 1.9224 0.3763 1.5130 1.2480 3.1086 0.5867 1.4264 0.4584 0.6489 1.3422 0.2559 0.8525 5-hydroxy-2-indolecarboxylic acid 0.3490 0.3490 0.3490 1.0250 1.4590 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.5222 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 67.2090 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.7514 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 0.3490 3.8421 0.3490 0.3490 0.3490 0.3490 1.1102 0.3490 0.9750 0.3490 0.8287 0.3490 0.3490 0.3490 0.3490 5-hydroxyhexanoate 0.4403 0.5422 1.1483 0.6165 4.0558 2.7240 8.0379 1.6871 8.4675 0.3343 0.7310 0.4178 0.5134 0.2017 1.3251 11.2230 0.4464 2.4288 11.7323 2.0849 0.3830 0.6035 1.3991 2.3647 0.0783 0.1712 0.8048 0.0783 1.1275 1.5248 1.7215 0.5105 2.3498 6.0555 5.5996 3.1924 1.6707 0.1474 5.1786 1.7495 0.9753 3.4306 0.6503 7.3202 0.0783 0.3896 0.5631 6.9968 0.1151 0.5292 1.6508 3.9007 0.6976 6.3613 0.9021 3.3040 0.6172 0.4841 0.9507 8.9967 0.9254 0.4766 6.0377 0.1943 3.9923 0.3210 2.8531 1.5654 0.2700 0.3947 11.2058 0.7566 0.3859 1.0000 0.4266 5-hydroxylysine 0.7994 0.1911 1.1541 0.1180 0.1180 0.1180 0.8424 0.2255 2.6806 2.3156 0.7644 0.3950 0.6293 2.0926 1.0486 1.0000 0.6870 0.1180 0.1180 0.1757 0.2087 0.5000 2.5854 2.4806 27.0176 2.8242 0.1180 0.9943 1.4003 0.1180 0.7942 2.3862 0.5696 0.5729 1.0082 0.1617 0.1180 82.7729 0.1180 1.6020 1.9899 0.1180 0.1180 4.2366 4.2301 0.1180 0.4086 3.8281 0.2447 0.4796 0.1180 0.9550 0.1180 5.7373 0.2373 0.8334 1.0664 11.5938 0.1180 1.4909 51.9970 1.7489 1.2364 1.3065 0.7301 6.4355 0.4982 1.6946 0.1888 0.9808 0.9054 0.1180 13.6148 0.1180 0.3559 5-methyluridine (ribothymidine) 4.0216 0.4402 1.3236 1.0001 1.2161 0.4956 1.7014 1.0000 3.5581 1.8174 4.4692 0.6287 0.8086 0.5261 1.5647 1.1339 0.9609 3.0515 5.0765 0.1936 1.3170 0.7424 1.8889 1.6331 0.1420 0.4943 1.7726 1.0849 2.7069 2.6231 0.4987 1.9649 1.4757 1.0350 1.8573 0.8874 1.6359 0.6606 0.5275 1.5477 1.2678 0.7613 0.5458 0.3787 0.2117 0.3350 2.3491 1.6390 0.7869 0.4913 2.1829 0.3211 0.3330 0.1588 1.9782 0.5876 0.9390 0.6237 0.4518 0.5777 0.4059 1.8889 0.8540 0.3114 2.8175 3.2808 2.3066 0.7741 0.1368 0.7049 1.2519 1.3054 10.7616 0.8718 0.6507 5-oxoproline 0.8322 0.9119 0.5560 1.2243 1.5930 0.4846 4.8635 0.7452 1.4374 5.1678 5.0858 1.5295 0.9990 1.7504 0.8415 0.7957 6.2950 1.0000 0.7115 0.7088 1.0003 0.2982 1.1259 2.3826 0.5046 0.5334 2.0217 0.6078 2.0629 3.0023 0.6432 0.8085 1.2224 1.8527 0.5279 0.3544 2.8212 0.4159 1.0805 1.2442 1.0038 0.6943 0.4430 1.3796 0.4546 0.7769 3.3290 6.3059 0.8702 0.7467 0.7607 0.6810 0.7662 7.2216 0.5340 0.4391 1.2999 0.5542 2.3375 4.4917 0.2725 1.0892 1.6492 0.4715 1.3845 1.0415 6.7420 4.3493 1.5501 0.9286 6.0926 0.4858 2.2852 0.4799 0.3685 6-hydroxynicotinate 3.6138 0.6558 2.9682 0.3347 0.5663 2.9588 0.2239 0.2239 0.4788 0.7891 1.3353 0.9817 1.3773 1.9071 4.8870 1.7341 0.9662 1.4581 0.8391 0.3158 0.4474 1.1772 4.0816 2.7352 0.2239 2.0747 0.6162 0.6535 0.5391 0.5054 0.7584 1.0116 0.2930 1.1239 0.6542 0.3240 2.8178 1.2542 0.7734 0.5509 1.1960 1.0301 3.9016 1.6922 2.9183 0.5651 1.9400 0.9884 2.7347 0.4012 1.6698 5.1999 0.4317 1.9904 0.6455 0.9520 2.8698 1.7550 0.5342 0.3604 2.1246 2.0742 0.5596 0.8479 0.6986 1.1291 0.3725 1.3544 0.2239 0.3696 2.1059 0.4138 1.9233 0.2239 0.2239 6-oxolithocholate 2.2387 1.5690 0.1144 0.7032 0.1144 1.9524 1.8496 3.7314 0.4623 2.3936 1.0000 3.6042 0.7912 0.8357 0.6356 0.8701 0.5053 4.1124 2.7132 1.4867 0.2963 2.0565 0.3287 1.6882 0.1144 0.4821 0.4634 0.1284 0.1144 3.5547 0.7747 0.4047 6.6435 3.3198 2.0642 0.8734 0.8076 0.3258 0.7312 4.9087 2.5190 0.7349 1.0921 3.0356 0.1144 0.9436 0.3589 1.5454 0.2640 0.9769 2.0664 0.8371 0.1144 1.4199 2.8991 1.5438 0.8249 0.1909 0.2306 0.8098 0.1144 1.0868 1.9623 0.1144 2.1175 4.1823 0.1144 0.6009 2.8545 2.4316 0.8064 0.8137 1.8434 0.7186 2.2481 6-oxopiperidine-2-carboxylate 0.2716 0.6906 0.6955 0.4355 3.8307 0.7375 1.4225 0.2999 1.0748 1.4020 5.4353 0.5742 1.9586 0.5670 1.3392 2.0174 0.6068 1.1278 2.7757 1.1023 1.5405 1.2846 1.0000 1.2183 0.2555 0.6076 1.7510 0.5328 3.3390 3.2860 0.6178 0.3288 2.1134 1.9315 0.6590 0.8692 0.4961 0.1410 0.7919 1.0565 1.2729 1.4328 0.7823 1.8317 0.6673 0.3700 1.3928 2.8829 0.4939 0.6556 2.0236 0.8345 0.3919 4.1889 1.1048 0.7223 0.5912 0.2917 1.5056 1.4099 0.2524 0.9957 1.8025 0.4299 0.8745 0.5950 4.9065 1.4530 0.8461 0.5507 2.9428 1.6317 4.3871 0.7736 1.7869 7,12-diketolithocholate 12.5789 0.1845 4.5440 0.2809 0.0441 0.0441 0.0441 2.1703 0.0441 1.2592 0.0441 0.5131 0.6975 0.0441 0.0441 0.0441 0.0441 0.0441 0.0441 0.0441 0.0441 1.2893 0.0441 0.3767 1.3802 0.0441 0.0441 14.4097 0.0441 0.0441 0.0441 3.6263 0.3422 0.0441 0.5054 0.0441 0.0441 4.2672 0.2217 0.0441 0.4012 0.0441 0.0441 0.0441 12.2206 0.0441 0.5828 0.0441 0.0441 0.7408 0.3313 2.2149 0.0441 6.7555 0.0441 0.0441 0.0441 12.0548 0.0441 0.0441 15.0286 0.0441 0.0441 4.1659 2.0935 2.7014 0.0441 0.0441 0.0441 0.2282 0.1108 0.0995 0.0441 0.0441 0.0763 7-ketodeoxycholate 29.0191 0.3371 134.5139 8.1618 0.0246 1.4103 0.0246 8.6616 0.8731 2.0461 0.7933 2.7920 1.9731 1.5504 0.0246 0.0246 0.0246 0.4031 0.9292 0.0246 0.8431 2.3657 0.0246 0.9775 305.2596 2.3852 0.0246 208.9830 0.2340 0.0246 0.0704 147.3323 0.8283 0.0979 0.6096 0.2602 0.9664 46.2360 1.6666 1.8793 1.2836 0.0725 0.2437 0.3071 420.4942 1.4614 1.0225 0.0246 0.2815 5.2087 0.6636 4.6766 0.1783 37.3610 0.3337 0.3849 0.2366 120.9033 0.0246 0.0246 167.7978 0.1095 0.6412 159.1098 5.3350 12.1495 0.8175 0.0246 0.1764 0.9686 0.0246 1.5210 0.9439 1.8837 0.4605 7-ketolithocholate 9.5492 0.0146 9.2800 3.1226 0.0146 0.0146 0.0146 2.0579 0.3014 0.0146 0.0146 2.4251 0.0146 0.1659 0.0146 0.0146 0.0146 0.0146 0.0146 0.0146 0.0146 0.0146 0.0146 0.0146 26.0508 1.1295 0.0146 24.0249 0.0146 0.0146 0.0446 14.0534 0.0146 0.0146 0.0146 0.0146 0.0146 8.8855 0.3864 0.1014 0.5165 0.0146 0.0146 0.0146 36.2199 0.2028 0.4225 0.0146 0.0146 0.8705 0.0146 0.0146 0.0146 7.0162 0.0146 0.0146 0.0146 23.2456 0.0146 0.0688 15.7899 0.0146 0.0146 9.4846 0.8046 5.0359 0.0146 0.0146 0.0146 0.4211 0.0446 0.4681 0.0146 0.0146 0.2960 7-methylguanine 1.4887 0.2352 1.5306 1.7219 0.2461 1.2685 0.4604 0.3006 0.2827 1.2050 3.4211 1.8461 1.6618 1.6775 2.0000 0.1704 0.1797 0.1465 1.6835 0.0832 1.6559 0.4440 0.9532 0.5826 1.1514 1.2234 1.1164 1.1506 1.2253 0.2773 0.0968 1.5586 0.2007 0.0909 0.7919 0.9771 0.1799 1.0711 0.1968 1.6199 2.4278 0.1270 1.1607 0.1491 1.5713 1.7149 1.3302 0.5264 1.9632 0.6603 0.2357 0.1644 0.2292 0.6405 0.7185 0.2184 1.4101 1.5720 0.0655 2.1856 1.6547 1.0000 0.4642 1.0246 0.1454 1.8259 0.4861 1.2733 0.1677 2.1870 0.1866 2.4928 1.9231 1.2216 0.1184 7-methylurate 3.3203 0.0072 3.1462 1.2924 0.0712 0.9670 0.8004 1.0894 0.4572 1.5641 0.0072 0.9257 1.0330 0.3785 0.9064 0.0072 0.9095 0.0072 0.4498 0.0198 4.0847 8.3002 0.9267 5.8825 3.6272 0.3335 3.8330 7.3456 0.9313 0.0072 0.0186 0.0072 0.0072 0.0072 0.1657 0.0072 0.1238 1.4386 0.3750 3.8084 0.0072 0.3107 0.7428 0.1200 0.4270 5.6024 0.7483 14.4930 1.7571 6.5982 5.9041 0.1502 0.0239 7.3011 0.1572 0.2249 2.4743 1.3625 1.1088 0.1141 0.0072 10.3366 5.7284 1.2624 0.2939 1.6925 0.0072 2.7065 0.0072 5.1565 0.0299 11.7709 0.7767 3.2472 0.0072 8-hydroxyguanine 0.5516 2.2673 1.8040 2.1983 0.7021 0.3730 0.4929 1.4370 0.6361 1.6658 5.9995 0.7023 14.6807 0.9885 0.7242 0.1972 1.4727 0.8057 1.2549 0.2405 0.4051 0.7064 0.6576 4.7748 0.4112 0.3961 1.0460 1.8264 3.2724 0.0938 1.1514 2.8300 0.2207 0.7628 0.2666 0.7153 4.2471 1.0000 2.1149 2.2032 5.6980 0.8681 0.9499 4.9849 0.7276 2.0616 0.4209 9.6975 2.6734 1.1205 4.1293 1.9701 0.0938 6.4922 3.4171 0.2963 0.9422 2.2865 0.6105 0.2017 0.8027 2.2032 2.8950 0.6809 14.1106 2.0346 0.2004 2.4349 0.0938 1.1388 0.6703 1.7798 0.1089 0.8916 0.1119 8-hydroxyoctanoate 1.2428 4.4193 1.8058 1.1885 0.4212 1.8419 0.7978 1.0716 0.8003 0.8551 0.9398 1.4434 0.7322 0.8050 1.9234 1.0042 0.6159 0.6223 2.2168 0.4978 0.1267 0.9958 0.6107 1.3346 0.3600 0.4094 0.7007 1.9547 1.4515 0.7037 0.1267 1.3259 0.1267 2.2873 0.9861 0.1267 1.2594 1.8624 0.4042 0.7672 1.1172 1.4028 1.2609 1.4371 1.2143 0.5931 0.6075 1.0279 1.2694 1.2326 0.6651 0.4542 0.6591 3.8698 0.9063 1.3980 0.5722 2.2127 1.2722 0.7987 1.8799 1.7501 0.2808 1.7817 0.9803 0.8628 1.2342 0.9035 0.8948 1.5352 0.8185 0.8797 1.4217 1.6365 0.9048 9,10-DiHOME 3.8885 1.4769 1.2557 2.1864 1.0188 2.7618 0.1209 1.8698 0.3519 0.7613 2.1893 2.6600 0.8972 0.5188 1.3287 0.2518 0.5491 0.1585 1.1239 0.1116 0.5203 0.3940 1.3031 1.8706 1.5964 1.0773 1.5528 2.7662 0.3103 0.4552 0.1116 4.2836 1.9399 0.1252 0.4373 0.2974 0.7366 1.3523 0.4587 0.4980 0.3850 3.6049 1.1857 0.4108 5.2594 0.7990 0.6551 0.7659 1.3670 1.1691 0.6131 0.8535 1.4654 1.3391 2.0109 0.2874 0.9812 3.8234 1.3818 2.2612 2.0207 1.1872 0.5341 5.0266 0.6525 1.2167 1.0466 0.8941 0.4878 1.9501 0.8580 0.4458 0.5024 0.5534 0.2468 acesulfame 0.0284 0.0284 0.0284 1.0283 0.0284 0.0399 0.0284 0.0284 0.0284 0.0520 1.5164 0.0284 2.6893 0.0284 0.0284 0.0284 1.0000 0.0284 0.0284 0.0284 0.0284 0.0624 6.0764 0.0284 0.0284 0.0284 0.0284 0.0284 1.8842 0.0284 0.0284 0.0284 1.3444 0.0284 0.0284 0.0700 0.0284 0.0284 0.0284 4.7437 9.6814 0.0284 0.0718 0.1771 0.0284 4.6124 0.0284 50.7633 0.0284 0.2188 0.0284 0.2773 0.3370 0.0284 0.0545 0.0284 0.0284 0.0284 0.0284 0.0284 55.1588 0.0284 0.0284 0.0284 3.6592 15.1143 0.0284 0.0877 1.6667 0.6268 4.7093 0.1619 0.0284 0.1139 0.0284 acetylcarnitine (C2) 0.9162 0.9733 1.3724 0.1699 0.5314 1.0375 1.4562 0.3908 1.0420 0.7137 0.7552 0.4913 0.7521 0.6450 0.1699 1.0456 1.2296 1.4992 0.9434 1.9418 0.9309 0.6400 0.4346 2.1155 34.1600 1.4164 0.7141 0.2469 1.1988 2.4752 0.6590 0.6094 0.6035 1.6979 0.5137 0.5944 0.3616 1.7477 2.0432 1.7253 1.3042 1.0047 0.4443 0.9953 1.4067 0.5349 1.9149 2.6426 1.0515 0.2025 0.7258 1.3712 2.3304 1.2552 0.9677 0.8235 0.6448 1.3463 1.8415 1.3196 1.4858 0.5244 0.8801 1.4756 0.7385 1.3863 1.5005 0.8413 0.1699 2.2196 1.0660 0.7789 0.1699 0.8881 1.6248 acisoga 1.0859 0.7081 0.9709 0.6833 0.5641 0.9575 0.5201 2.1190 1.6410 1.8014 0.8052 1.4570 1.5378 0.9578 1.1074 0.6774 0.4258 1.4927 1.3447 1.1925 0.5323 0.7418 0.4296 1.7415 1.1583 0.9052 0.0746 3.4185 0.3598 1.4036 0.2396 3.0120 0.3788 0.8498 0.4072 0.5577 1.3880 1.3781 1.0796 1.0759 0.7814 0.4455 1.0560 0.7761 0.9163 1.0003 0.7853 22.0926 0.6652 2.8217 1.6184 0.7818 1.3894 25.9607 0.5880 0.5604 0.7879 1.8957 0.4250 0.7491 2.9138 12.2058 3.2453 3.0075 0.8530 1.4516 0.7164 1.0326 0.4235 13.6441 0.6416 2.5479 1.1855 2.1709 1.0000 aconitate [cis or trans] 1.2842 2.0438 1.3189 1.3417 0.5859 1.2773 0.4990 2.2559 1.7527 1.8576 0.4110 2.1470 0.4707 0.4982 1.2272 0.6008 0.7932 0.9796 0.8967 1.0397 0.8101 1.4962 0.7618 2.2006 1.3144 0.4898 1.0000 1.1125 0.6852 0.8153 0.9971 1.0569 0.4588 3.4423 0.6015 0.6783 1.6454 0.5226 1.3654 2.9032 0.6525 0.6261 0.6656 1.1477 0.8865 5.7773 1.4262 31.4003 1.3340 2.9298 1.6419 0.9500 1.1454 19.4611 0.6197 1.4122 1.0005 1.5218 0.8886 0.6547 0.9137 8.3851 7.5310 1.0029 0.8385 0.6464 0.7479 0.5189 0.7762 6.6408 0.8404 1.1668 0.9912 0.9254 0.7390 adenine 0.8531 3.0097 0.9225 3.1943 0.5037 4.2060 0.2976 0.9312 0.1598 2.1282 0.3737 1.2994 1.2050 3.5519 2.5093 1.2220 0.8327 0.2079 0.1381 3.3452 3.4554 1.0436 0.9546 0.6544 0.2682 0.3074 0.8851 0.6828 0.5713 0.3138 0.9889 0.2243 6.1829 4.4702 0.4288 0.6247 0.5275 0.1652 5.4720 0.9323 2.0702 0.5358 0.5533 1.4968 1.2994 0.6997 6.8775 0.1493 5.2654 3.5761 3.8959 2.4323 0.6303 0.3081 0.3457 2.2534 0.8991 0.9765 4.8825 0.4836 3.0469 1.0000 2.8488 4.2078 1.4577 1.2994 6.4598 0.6062 6.2879 2.5727 2.3004 1.0117 11.9726 2.8531 0.4178 adenosine 1.3369 3.7544 0.4494 1.8392 1.0202 0.7834 0.3810 0.3802 0.3837 1.1144 0.7093 0.9734 0.5453 1.5386 0.7617 0.4974 0.3976 0.6010 0.3091 0.6517 4.4383 1.4030 0.5254 0.4170 0.5738 0.2811 1.0529 0.6852 1.7441 0.5923 1.0533 0.4964 3.3114 2.4863 0.1906 0.6460 1.4700 0.3464 3.0717 1.6481 1.5995 0.2024 0.5073 1.2981 0.3221 1.7560 9.2870 0.1109 1.8621 2.0320 4.8000 0.5262 1.1869 0.0627 0.5218 1.0366 1.1102 0.8042 2.0582 0.3627 4.0184 0.8256 1.0000 1.8515 1.2443 1.8326 5.6478 0.4351 3.7755 1.4604 1.6770 0.8959 64.0436 1.1306 0.6915 adipate 0.4398 1.0000 2.7033 0.7247 0.7832 0.9537 0.8266 0.3161 0.4578 0.7539 0.8621 0.5079 0.3570 1.0465 3.8922 1.9046 1.0069 1.2089 1.1152 1.0182 1.1015 1.1088 0.9276 1.1635 0.0641 1.8239 1.6046 0.2269 0.8066 1.1912 0.3652 0.9053 1.7721 1.6162 0.5473 35.4000 1.1787 0.5186 1.0030 1.3591 0.9156 0.4643 1.1601 2.6013 0.4538 0.4836 1.7113 1.7459 0.6297 0.7359 1.0745 1.0165 0.7842 2.7448 1.0254 1.0961 1.1036 1.6118 1.2963 0.7986 0.2930 1.1559 2.1748 0.2841 0.8826 0.5886 1.2057 0.9471 0.8438 0.5371 1.6896 0.8922 0.3634 1.1610 0.7707 adrenate (22:4n6) 0.7780 0.3533 1.8815 0.7667 0.7475 0.5459 0.3533 1.0382 3.4427 1.4326 0.6921 1.5310 0.5415 1.1160 1.7047 1.0725 0.4838 0.6229 1.6404 0.6220 2.6015 0.7136 0.8751 5.3687 1.8400 1.0963 0.5600 2.0440 1.3379 0.7035 0.4305 2.7078 0.6081 0.5549 3.9263 1.8221 1.5371 1.4817 0.5311 1.4875 1.0000 0.6302 0.8659 0.5040 2.4127 1.1209 0.3533 0.8059 1.4942 3.1096 0.3533 1.5573 0.3533 0.8684 2.1369 0.8226 0.4504 1.2618 0.6223 0.4515 0.7461 0.7160 0.9808 1.2336 0.3533 1.0480 1.0831 1.3385 0.6817 0.3533 1.2182 0.4719 1.7131 0.5536 0.5403 agmatine 1.1572 0.7457 2.7013 0.3525 0.1865 1.1207 2.6694 0.1865 2.7910 1.8934 0.3333 1.2497 1.0360 8.7254 0.7862 0.4988 0.6553 0.4464 0.1865 0.1865 3.8022 0.1865 0.1865 0.2541 34.1355 0.1865 1.5929 1.2402 0.1865 0.3177 6.3254 1.8282 0.3023 4.3633 0.1865 0.1865 0.1906 1.6946 0.1865 0.1865 4.3340 0.5455 0.6005 0.1865 0.9440 0.1865 0.4369 0.4149 1.4474 0.7225 0.7721 0.1865 1.1298 0.7862 1.3388 0.1865 0.5966 2.0512 0.5601 0.5970 1.3551 5.5262 0.7274 0.1865 21.4084 0.9650 0.6411 0.2813 0.1865 1.0000 0.5107 27.3442 2.3792 0.1865 1.7833 alanine 1.3463 0.4862 1.0027 0.9979 0.8323 0.7683 0.8631 0.8926 1.1194 1.3729 2.0211 1.3174 1.2741 1.0137 0.7269 1.3697 0.9274 0.9968 1.7491 1.0717 1.3767 1.1711 1.1170 2.8360 1.0689 0.8150 0.9237 0.9429 1.2178 1.3532 0.6030 1.5457 0.5672 0.6537 0.9805 0.6385 1.1856 0.9088 0.5540 1.4712 1.3267 0.7529 0.5904 0.9422 1.3189 0.3776 1.2124 2.6111 0.5515 0.6961 1.0000 0.8308 0.5821 4.4668 0.6365 0.9606 0.9644 1.2352 0.8700 0.7483 0.2694 1.1799 1.4975 0.6968 1.5095 1.4936 1.5157 1.5661 0.7049 1.3036 0.9808 1.1582 1.3630 1.1550 0.6380 alanylleucine 3.0580 0.8169 0.5231 5.5998 0.4889 1.5029 1.3241 3.7084 0.9807 1.2117 1.7547 3.4105 0.8473 1.9023 1.0000 2.5741 1.7511 0.7319 0.8770 0.7670 1.7941 0.3025 0.4556 0.8576 3.0157 4.0646 0.4033 2.3540 0.6491 0.7185 0.5054 4.3202 0.5750 0.2510 0.5263 0.5569 1.4580 2.0931 0.0977 2.4491 0.7698 1.3267 1.3570 0.9141 2.6799 0.5219 1.2682 3.6425 0.8295 0.5898 0.5969 0.4663 0.2752 1.3942 2.8032 2.4378 1.4025 1.8305 0.7722 0.5585 4.0382 0.9870 1.8142 3.0798 1.3859 5.8982 0.6150 0.5634 2.3945 0.7333 0.6541 0.4826 3.5688 0.5005 1.6647 allantoin 0.3963 0.8299 1.9565 0.5630 1.0332 0.1100 0.1100 0.6040 0.3221 3.2817 2.3375 0.1733 16.6905 0.3313 0.4437 0.1100 0.9474 0.1899 1.5236 0.2122 0.9668 2.4757 0.1100 8.4443 8.0600 0.1100 19.1658 2.3969 1.6183 0.8351 0.5157 0.1107 0.1100 0.2718 0.6970 1.2362 3.2074 0.3749 1.9391 7.6456 14.2955 0.1100 0.3160 4.7439 0.1255 5.2349 0.5748 121.6967 4.7292 5.1897 35.4976 0.3167 2.0613 30.6738 0.1568 0.7825 1.5296 0.3034 0.8096 0.1706 0.1100 4.5549 13.0639 0.7516 2.4565 0.8496 0.7619 1.4231 0.1527 25.4894 3.3488 12.8982 0.3062 1.5099 0.4775 allo-threonine 1.7996 0.3903 1.1288 1.0211 0.6823 0.2241 1.4340 0.8514 2.2024 2.9894 0.9317 1.8239 2.7265 0.9150 0.3840 2.6931 0.9108 2.3281 2.3303 2.1235 1.5893 0.5367 2.3912 6.2848 0.2241 0.9734 0.9710 0.5183 1.3821 2.3969 0.6198 2.6730 0.2294 0.4262 1.6776 0.3341 1.6875 0.9789 0.6864 1.1084 1.6604 1.1788 0.2241 0.4549 3.7558 0.2241 1.8743 1.2173 0.5890 0.6535 0.5544 0.5407 0.2824 5.8001 0.3753 0.4919 0.5147 3.7090 0.9532 1.1695 0.5131 1.6031 1.6901 0.9183 1.7732 3.2264 0.9144 1.0524 0.2442 0.6387 0.5664 1.9508 1.4943 0.3551 0.4444 alpha-CEHC sulfate 0.1801 0.1801 0.1801 0.1801 0.1801 0.1801 0.1801 0.7526 0.1801 3.6008 0.1801 9.5714 0.1801 0.1801 0.1801 0.1801 0.1801 0.1801 0.1801 0.1801 0.1801 5.5180 0.1801 0.1801 4.2787 3.6199 0.1801 2.5718 0.1801 0.1801 0.1801 0.2094 0.1801 0.1801 0.1801 0.1801 1.0222 0.9491 0.1801 0.1801 0.1801 0.1801 0.1801 0.1801 9.1511 0.4866 0.7430 0.1801 0.1801 2.4279 0.1801 0.1801 0.1801 0.7192 0.1801 0.1801 0.1801 0.2725 0.1801 0.1801 0.1801 0.3807 0.9778 0.1801 0.1801 2.4264 0.1801 0.1801 0.1801 0.2206 0.1801 0.1801 0.1801 1.8561 0.1801 alpha-hydroxyisocaproate 0.8701 0.1703 2.4358 1.0518 1.4582 0.4958 1.0000 0.9286 0.9736 2.6542 5.8532 1.5727 2.0135 1.5072 0.8004 2.9531 1.8901 0.4138 2.9090 0.5337 1.9537 1.5798 3.3257 10.0578 3.0818 1.2160 0.9003 0.8868 1.4515 1.6110 0.2933 1.3553 0.2199 0.3309 1.1020 0.5344 4.4977 0.5504 0.5889 3.6937 3.1182 0.1304 0.5826 4.0552 0.7458 0.1457 2.0961 4.5631 1.0445 0.7889 2.6150 0.2537 0.2946 19.2716 0.3062 0.9318 0.5412 0.5773 0.5076 0.4893 0.6495 0.5960 1.2550 0.4059 1.3396 1.3284 3.4314 2.4420 0.3846 0.5268 0.8110 2.4877 4.0213 0.5165 0.1581 alpha-hydroxyisovalerate 0.5342 0.1162 2.0000 0.8589 1.5893 0.3914 0.7346 0.7298 0.7512 1.9919 5.1103 1.0244 2.0595 1.2222 0.7659 2.7884 1.9467 0.2641 2.9435 0.4719 1.3021 1.6491 3.7280 9.5902 3.4852 1.0000 0.8033 1.3864 1.2863 1.2381 0.2763 3.1184 0.2589 0.3152 0.9300 0.6537 3.5883 0.6322 0.5003 3.6140 3.1108 0.1260 0.4747 3.9813 1.1451 0.1708 1.8898 5.4597 1.2130 0.9276 2.3373 0.2839 0.1646 18.1076 0.2720 0.9861 0.4871 0.7556 0.4849 0.3321 1.3101 0.4781 1.1527 0.2763 1.0562 1.1624 3.7150 1.9645 0.3607 0.4043 0.9624 2.7233 4.1912 0.4304 0.1494 alpha-ketoglutarate 3.2348 0.4276 2.7620 0.4440 0.3299 0.4045 0.6453 1.7645 1.0382 1.1448 3.0045 1.0139 0.7108 2.2596 1.1159 1.2978 0.2446 0.9817 0.6306 1.6839 0.9552 2.7576 1.2759 4.0251 0.8841 1.4411 0.5925 0.5464 2.0764 0.9897 2.2308 1.2364 0.3850 0.6678 0.7630 1.0000 1.0249 0.6148 0.3894 5.8057 0.7495 0.6103 0.6515 1.4348 1.1272 0.3670 0.8728 9.7135 1.1240 0.7787 1.2146 0.1986 0.3918 19.5570 0.4403 0.9065 1.1065 0.3469 0.3670 0.9317 0.2005 0.9690 3.9586 0.4388 6.7267 1.3382 3.5204 1.3389 2.1660 2.7197 0.6726 0.6724 2.2264 4.0127 1.1900 alpha-tocopherol 0.3723 0.8699 0.9928 0.6101 1.5441 0.6970 1.1752 1.1413 1.5327 1.1170 2.2746 1.7177 0.6283 1.0000 1.3539 0.9343 0.9031 3.6697 0.9511 1.0104 0.4814 0.6952 0.7710 1.2005 0.5574 1.1384 0.9351 1.3139 0.5026 2.4004 1.0047 0.8135 1.4063 1.2314 2.0897 0.4846 0.4442 0.8161 0.7881 0.7658 1.6997 1.1453 1.0988 0.8976 0.7392 0.3827 1.0279 1.5110 0.7105 0.4999 1.5873 0.7790 0.7933 1.0306 1.8256 0.9200 2.1722 0.5539 1.9403 0.9565 1.6225 1.3161 1.6966 0.9796 1.3491 1.0206 0.8671 0.8597 1.9198 1.5439 1.4263 0.7094 0.8355 0.7477 2.0329 alpha-tocopherol acetate 0.0708 0.0708 0.0708 0.0708 0.0708 0.0708 0.6224 0.4078 2.3308 0.0708 31.6185 0.0708 0.0708 0.0708 0.0708 0.0708 0.0708 0.3350 0.0708 0.0708 0.0708 0.0708 0.0708 0.0708 0.0708 5.5642 0.0708 0.1376 0.0708 0.2903 1.0000 0.0708 0.0708 0.3960 62.9530 0.0708 0.0708 0.0708 0.0708 0.2342 1.5258 0.0708 0.0708 0.0708 0.3595 0.0708 45.1531 24.9850 0.0708 0.0708 10.8621 0.0708 0.0708 0.8204 0.0708 0.0708 6.5830 0.0708 0.0708 0.0708 0.0708 0.0708 118.0546 0.0708 5.8875 0.0708 0.0708 0.0708 1.1278 0.0708 0.0708 0.0708 0.0708 0.6811 0.1906 alpha-tocotrienol 0.1303 0.7316 0.6247 0.3602 1.0000 0.6602 1.8969 0.5021 1.2249 1.9997 2.8797 2.3922 0.5783 0.4996 0.7371 0.7234 1.7920 1.7613 1.7221 2.0664 0.1303 1.6007 1.1731 0.6612 0.4102 3.6588 1.0467 0.1542 0.4027 2.2496 0.8268 0.9124 1.5167 1.2919 0.9402 0.8135 5.2591 0.3493 1.4290 0.6057 0.6726 1.9312 1.3354 0.9867 1.3162 0.1311 2.8823 0.4793 0.3156 0.1303 4.1173 0.9223 0.2980 0.9708 2.0224 0.8107 0.6542 1.6634 1.3851 0.5617 0.2301 1.8368 1.1426 1.0806 0.8255 1.2665 1.1136 1.1647 2.5955 0.1303 2.0657 0.7171 0.1303 1.7156 0.9009 adenosine 5'-monophosphate (AMP) 3.8776 1.2965 1.6135 0.5584 1.3411 0.2502 0.4799 0.9157 3.1845 0.2502 0.2502 1.2143 0.2502 0.7010 0.4857 1.3264 0.2502 0.7054 0.2502 0.2502 0.2502 0.2502 5.3568 7.2911 0.2502 0.2502 0.8034 0.2502 4.9083 0.2502 0.7129 6.0233 0.2502 0.4821 0.2502 0.9342 1.5951 0.2502 0.2502 4.4161 0.4369 0.2502 0.2502 0.2502 0.2502 1.0000 24.3008 0.2502 5.1292 1.2726 0.4257 0.2502 0.3070 0.2502 0.5663 0.5139 1.1868 0.5490 0.5148 0.5301 0.2502 0.9079 0.2502 0.4516 0.2502 1.4380 1.5175 0.2502 1.8540 0.2502 1.2774 0.2502 43.5782 0.2502 0.7333 androstenediol (3alpha, 17alpha) monsulfate (2) 0.8200 0.2995 1.6613 0.5264 0.4189 3.1345 18.1519 1.9249 0.2995 4.4791 0.8566 2.2906 29.0432 0.3587 0.9348 0.2995 21.2906 0.2995 0.3005 13.6487 1.4402 0.4413 0.6946 28.8450 1.0336 0.3126 0.3788 0.9181 0.2995 0.2995 0.4148 0.3926 0.2995 0.2995 0.2995 1.5888 0.7178 1.0133 0.2995 19.2859 0.9671 3.4187 0.2995 1.1812 1.5436 0.7729 0.2995 0.5254 0.8249 30.0046 15.7708 2.3353 0.2995 2.9490 1.6365 0.2995 0.5239 1.2335 0.4325 21.4807 0.8253 0.3141 0.8529 0.4893 1.0327 2.0244 0.2995 0.4355 0.2995 0.2995 0.2995 1.0000 11.9397 0.4315 0.2995 androstenediol (3beta,17beta) disulfate (1) 1.5063 0.0678 3.1870 6.0262 0.0101 0.0225 0.0101 0.1601 0.0101 3.1733 0.0101 2.5754 0.0203 0.5804 11.4674 0.0101 0.0152 0.0101 0.0101 0.0101 1.6872 0.6032 0.2308 0.1880 2.0077 2.0489 1.2002 0.4821 0.5240 0.0101 0.0101 5.6452 0.0101 0.0101 0.0101 1.3351 1.4981 0.7033 0.0101 0.0101 0.0142 0.0101 0.0101 0.0871 1.5055 1.0872 0.0524 0.1180 2.3764 1.2191 0.0101 0.0101 0.0101 0.1567 0.0101 0.0101 0.9100 1.5957 0.9128 0.0101 1.4004 1.1462 0.0535 0.6815 2.1634 1.7776 0.0101 3.8693 0.0101 0.8664 0.0101 1.3948 0.0101 0.8596 0.0101 androstenediol (3beta,17beta) disulfate (2) 1.2550 0.1025 2.1413 1.6593 0.0157 0.0226 0.0157 0.1682 0.0157 2.0643 0.0157 2.0880 0.0157 0.6489 4.3433 0.0157 0.0191 0.0157 0.0157 0.0157 1.0642 0.5770 0.7747 0.1409 1.4727 1.8099 1.0468 0.7535 0.8294 0.0157 0.0157 1.5103 0.0157 0.0157 0.0157 1.5675 1.4628 0.4163 0.0157 0.0157 0.0157 0.0157 0.0157 1.4996 1.0892 0.7931 0.1689 0.2400 1.1403 0.4404 0.0364 0.0157 0.0157 0.1987 0.0157 0.0157 1.0000 1.2778 1.0058 0.0157 0.9143 1.0276 0.0513 0.4347 1.4455 1.7963 0.0157 1.6952 0.0157 0.9310 0.0157 1.5195 0.0157 0.3765 0.0157 androstenediol (3beta,17beta) monosulfate (1) 1.1539 0.0310 3.2351 1.7372 0.0310 0.0310 0.0310 0.0310 0.0310 7.0496 0.0310 3.1044 0.0310 0.5075 5.6708 0.0310 0.0310 0.0310 0.0310 0.0310 1.7892 2.5130 0.0310 0.0790 0.5407 1.1838 0.5918 0.6216 0.0628 0.0310 0.0310 0.2422 0.0310 0.0310 0.0310 1.8285 1.3648 2.9457 0.0310 0.0310 0.0310 0.0310 0.0310 0.0310 0.2442 1.9083 0.0310 0.1159 0.3796 0.0310 0.0310 0.0310 0.0310 0.0423 0.0310 0.0310 0.0962 2.6995 0.5041 0.0310 0.8461 4.3626 0.0310 0.5818 0.5563 5.0054 0.0310 0.4844 0.0310 0.0310 0.0310 3.3222 0.0310 2.1827 0.0310 androstenediol (3beta,17beta) monosulfate (2) 0.1647 0.1428 0.1428 0.4305 0.1428 1.0241 0.1428 1.0000 0.4489 1.0189 0.4918 0.2921 7.4218 0.1428 0.1428 0.1428 2.4390 0.1428 0.1428 1.7807 0.2241 0.1428 0.1428 8.6839 0.1428 0.1428 0.1428 0.1428 0.1428 0.2109 1.4900 0.6559 0.1428 0.1428 0.7702 0.2545 0.1428 0.1428 3.2035 3.0918 2.6413 2.0039 1.4178 0.1428 0.1428 0.1428 0.1428 0.1428 0.2014 17.6378 0.4864 2.2972 0.1428 1.3186 1.5560 0.4716 0.1428 0.1713 0.1428 1.8596 0.5233 0.1428 1.3268 0.1428 0.2615 0.2252 0.1428 0.1449 0.1428 0.1428 0.1428 0.1428 1.3082 0.1428 0.1428 androsterone sulfate 6.6380 0.0782 1.0213 1.1355 0.0782 0.1025 0.3348 0.1997 0.0782 2.2601 0.0782 3.5711 0.7423 0.5379 1.2864 0.0782 0.0782 0.0782 0.0782 0.0782 2.7356 1.0616 0.0983 0.3522 15.9374 1.0000 0.4627 2.8065 0.4209 0.0782 0.0782 1.0694 0.0782 0.0782 0.0782 1.8788 0.9485 4.0234 0.3888 0.0782 0.0782 0.3785 0.0782 0.0782 2.8922 1.1725 0.0782 1.0425 0.6374 6.2510 0.3124 0.5280 0.0782 0.0782 0.3357 0.0782 0.1532 5.3905 0.3364 0.0782 13.8391 0.6257 0.0782 1.4987 0.0782 1.7054 0.0782 1.5621 0.0782 0.2180 0.0782 0.6321 0.0782 0.0782 0.0782 anserine 2.4470 0.3186 0.9691 0.1474 0.4826 0.5652 1.3805 0.3536 0.3320 4.4017 0.2222 2.0939 0.2105 4.4576 21.9287 1.2783 0.6740 0.6988 0.3148 1.6960 1.0524 2.0355 1.9406 5.9858 8.1746 2.7923 0.9706 0.8896 0.8993 2.5278 1.2655 8.6172 0.2039 0.3116 0.3855 2.6844 0.2951 11.4643 0.0567 2.1050 3.7014 0.1637 0.2273 1.7796 10.9318 0.0575 0.7172 2.7872 0.3535 0.5145 0.2660 1.2885 0.0936 0.5495 7.7073 1.5878 1.1276 2.3070 0.0567 0.9427 0.5127 0.5249 1.0675 35.1741 0.8110 1.6977 0.8504 2.2681 1.0294 2.7621 1.5858 0.3042 13.5823 0.1006 0.5680 apigenin 3.2899 0.2171 2.0532 1.9323 0.2171 1.0023 0.2911 19.3990 0.3636 2.0411 0.2171 3.0203 0.2463 0.4072 0.2171 0.2171 0.6907 0.2171 0.8457 0.2171 0.2171 0.2171 0.2322 0.2171 366.7297 0.2171 1.0000 3.0627 0.2171 0.4848 0.2171 13.4538 0.2171 0.2171 0.2171 0.3324 0.5287 2.3922 0.2785 0.2171 0.2171 0.2171 0.6151 0.2171 5.2995 0.2171 2.4696 0.4846 0.7276 0.2171 0.2171 0.2171 0.2928 1.0481 0.4393 0.2171 0.2171 9.3667 0.8457 2.4431 86.2918 1.2229 1.0150 7.5260 0.4389 15.8428 0.6557 0.5032 0.2171 1.4365 0.2171 0.2171 0.2171 0.2171 0.2538 arabinose 4.3203 0.2796 1.3897 3.4236 0.7063 0.8396 0.5151 13.5148 1.2868 0.5947 3.4168 5.8565 4.5212 1.2816 0.7126 0.6111 0.3575 0.3996 1.0158 0.2837 1.5067 2.0703 0.8651 6.3138 7.5982 1.3791 0.4714 4.9622 0.6946 0.6667 0.2881 1.0359 0.3149 0.1795 0.6389 0.3919 1.2715 2.0482 1.4206 1.3385 2.8326 0.4647 1.1096 1.0000 1.3319 0.7408 1.4833 6.0729 0.9566 2.8097 2.1774 0.9880 0.2196 19.2750 0.3643 1.1667 0.9756 3.2931 0.3500 0.4949 1.2359 0.9309 0.4323 2.6587 0.4864 2.5928 2.9018 0.9505 0.1197 0.5446 0.5564 0.7071 2.2063 1.4800 0.1178 arabitol/xylitol 0.5531 0.2996 0.4786 1.0882 0.4353 0.2135 0.6519 1.1993 1.0340 0.7657 3.1386 1.6505 3.3249 1.9719 0.5712 1.0000 2.9080 0.1406 0.8973 0.2497 2.4224 1.1286 1.1661 3.5443 5.5870 2.5689 1.9098 0.8298 1.2322 0.1406 0.6427 0.3576 0.3724 0.2900 0.4426 0.5566 2.8348 0.2707 0.9943 1.3936 18.5248 0.2626 0.9665 7.1565 0.5418 0.5022 1.4159 10.7278 1.4873 1.7941 1.8390 2.2225 0.2997 16.5864 1.3082 1.9351 1.8738 0.8178 0.1406 0.8177 1.1370 6.0553 5.2683 0.4535 0.8148 0.9523 0.9528 1.2993 0.1536 1.0201 0.4564 1.0790 0.7531 0.4568 0.1967 arabonate/xylonate 1.6193 0.4772 1.2331 1.6619 0.4493 0.7227 0.4178 5.8205 1.5524 1.1616 0.1853 3.4355 1.4352 1.5605 0.4069 0.4766 0.3745 0.6818 0.3716 0.2453 0.4600 0.9263 2.2774 9.5587 75.5511 0.5830 0.4531 1.4660 1.5007 1.1619 0.3370 1.5659 0.4534 2.9196 0.4185 0.4094 1.0531 1.1650 0.9165 1.5158 0.5911 0.4545 0.6881 0.9321 1.5157 0.8003 1.5626 4.0913 1.5298 2.1913 0.7118 0.9773 0.4488 25.4764 0.9366 1.3136 0.9307 4.8762 0.5836 0.7202 1.5312 3.2994 3.3873 0.8828 1.0000 1.8477 4.1301 0.9140 2.5620 1.4709 0.5281 0.4564 2.4549 1.7302 0.9531 arachidate (20:0) 1.0880 3.5917 0.5687 0.8421 1.1671 0.4729 0.2782 1.7677 2.6743 0.5194 0.7254 0.2429 0.4846 0.1601 1.4373 1.0472 2.6002 1.3853 0.5428 2.2120 0.7632 0.9624 1.1247 1.7262 0.5340 0.2440 0.9295 2.3054 1.3510 0.8449 1.6345 0.9008 0.9263 1.2389 0.4283 2.9901 0.3264 0.8376 0.5955 1.7784 0.0697 0.4985 0.5858 2.2403 0.5897 0.7870 2.1194 2.3782 1.3392 1.5852 1.2621 0.7524 3.8339 1.5221 0.7452 1.4653 1.9202 1.4883 1.5316 3.2574 0.6994 1.7008 1.5299 0.4518 0.1875 1.0000 1.6638 0.2838 5.7829 1.2807 0.4878 0.9726 0.7658 0.8027 2.7353 arachidonate (20:4n6) 4.7295 0.5121 1.0207 0.6973 0.7893 0.9316 0.3669 1.4788 0.5810 0.7392 1.1866 1.6019 3.7895 0.7414 0.6447 3.1220 1.0000 0.5380 0.4668 1.3289 4.7286 1.1786 0.6367 4.9229 1.6951 1.7423 0.3088 9.0953 0.9431 0.5021 0.7553 3.0877 0.5692 1.0807 0.8723 1.7629 0.5826 3.5298 0.2818 2.8865 0.8939 0.3900 0.9472 0.9394 4.1260 0.2690 1.6814 1.8971 0.9540 0.9404 0.7642 5.4133 0.2351 3.2300 10.9058 2.8851 1.2982 4.2036 0.5121 0.1512 2.8236 0.2307 1.6151 2.7409 0.6975 3.8488 2.5997 1.0989 0.8765 1.0207 0.3583 1.1928 1.8299 0.5452 0.7399 arachidoylcarnitine (C20)* 1.3947 0.0759 1.9136 0.1565 1.0114 0.7884 3.9931 1.4135 1.8543 2.0361 0.4020 0.3351 0.1469 0.2305 0.3055 4.6580 1.9500 0.2243 0.5719 1.2763 0.5356 4.1670 3.3500 15.9521 0.2104 4.6973 0.0759 1.4658 1.0603 1.3282 1.2450 0.3535 0.3857 5.8016 1.9558 0.6836 0.1463 0.3351 0.0759 5.9947 0.9886 0.7997 0.0759 1.0913 5.9148 0.1211 0.5198 4.5412 0.3088 0.7509 0.0759 1.0624 0.9093 0.6830 2.5042 1.6002 6.5784 7.5827 0.2827 0.5166 0.2566 0.1829 1.3477 1.2686 0.1753 0.5718 17.0642 4.2159 1.3842 0.3354 0.5820 0.2198 1.8224 0.0759 0.7252 argininate* 0.8407 0.7381 1.2983 4.5460 0.5870 0.5437 0.3238 0.8862 0.8654 1.0000 3.8504 1.6868 0.6452 5.7285 0.7709 0.9522 2.2855 1.0456 0.2935 0.3563 2.2781 0.3616 1.3672 0.4185 6.9473 0.7266 0.8513 1.7337 5.6993 1.1086 1.6101 0.9962 0.5862 0.9398 0.3360 0.6415 0.6747 2.2279 1.1665 0.3563 0.8995 0.3834 1.2823 0.2689 1.0672 3.2396 0.6891 1.1119 0.6990 1.8091 2.6952 1.2352 0.5955 9.2045 0.5119 0.3848 2.1495 2.4555 0.2327 0.8473 5.4923 1.6889 2.9794 1.2436 6.3301 2.4628 0.8950 0.9429 1.2631 1.0878 1.2259 1.7694 2.4011 0.6114 0.3906 arginine 1.3229 1.0000 0.1547 2.6627 0.0698 1.9608 0.1819 4.5997 1.0088 5.5822 0.5336 5.3226 1.9714 3.6969 0.0943 0.1349 1.1708 1.3567 0.8066 0.0990 0.7141 0.2337 0.1434 1.8078 8.8442 1.7759 1.4133 4.3326 1.3053 0.0982 1.6876 0.4273 0.0536 0.4424 0.3930 0.8560 0.3666 6.2816 0.6752 0.6638 0.3077 0.1361 0.1863 1.8778 0.2792 1.5827 0.5404 1.2617 1.0531 1.0130 1.5866 0.3446 0.8933 4.2524 0.1587 0.1555 2.0160 4.1115 0.1665 1.1789 0.9587 2.1095 1.7794 1.1509 10.3296 4.4949 0.4542 0.1520 0.0929 6.3043 0.2003 5.0894 0.2493 0.4668 1.7714 asparagine 3.8163 0.8263 0.7715 2.4755 0.2233 0.6518 0.1128 1.2224 0.9198 2.5172 1.8055 1.6244 2.4528 0.8751 0.1008 0.2145 1.0000 2.0912 2.6523 1.0715 1.7769 0.2330 0.0405 2.2349 0.2168 0.1920 0.1997 3.2845 0.0870 1.5504 1.2499 0.1884 0.0460 0.3223 2.0662 0.2299 0.4180 3.5173 0.2759 1.3098 1.1191 0.2743 0.3034 0.2727 1.6312 0.2570 0.9920 0.5823 0.9209 1.0730 1.0118 0.7210 2.0272 1.7960 0.1437 3.6668 1.9877 2.8493 1.4471 0.3671 0.1513 0.3166 2.6403 2.0522 2.4619 2.6699 0.0836 1.3790 0.2271 2.8622 1.5538 3.0838 0.1227 0.8789 1.2465 aspartate 2.2785 0.8675 1.6356 0.9395 0.7140 0.9443 1.2594 0.8153 1.4257 1.5844 0.4432 1.5332 0.6942 1.0382 0.5538 1.4169 0.4676 1.8640 1.0306 1.8779 1.6162 1.5483 0.5470 1.8467 0.6459 0.8990 1.2010 1.5552 0.8492 1.3797 0.8066 0.9504 0.5499 0.6917 1.1942 0.8403 1.1981 0.8243 0.6361 2.0776 0.6655 0.9693 0.5990 0.7759 2.0120 0.7154 1.9738 3.9140 0.3873 1.0000 0.7383 1.2704 0.7652 4.4189 0.6731 1.3307 1.1738 1.5313 0.8803 1.4685 0.3844 1.6523 2.0855 1.4342 1.9724 1.3199 0.8077 1.1274 0.6939 2.8994 0.9238 0.7694 0.7905 1.3029 0.6581 azelate (nonanedioate) 1.7624 3.5081 1.3881 1.2489 0.5869 1.3852 5.3950 1.5529 1.8877 0.8309 0.9640 0.8268 0.6139 0.5828 0.9279 2.8172 1.1651 4.0459 1.2533 1.8376 0.8949 0.6633 0.6177 1.1778 0.3413 0.6907 0.5958 0.8967 0.9333 5.3596 1.1217 0.9147 1.3583 8.6531 0.7325 0.5683 0.6778 0.4583 2.2467 0.7826 0.6280 2.6637 0.8381 1.0000 0.5983 0.6821 1.7190 1.9348 1.5537 0.4062 2.0222 0.7787 1.2858 6.6000 1.0442 0.7704 0.4838 1.1010 3.2162 1.0035 0.5773 1.2169 0.7597 0.8656 1.1009 0.8041 5.6344 0.6641 2.6820 0.9481 3.6710 0.6674 0.7692 1.7529 5.5815 behenoyl ethanolamide (22:0)* 0.4046 1.2267 1.6094 0.9434 0.8707 0.8313 0.4967 0.5697 3.4014 2.2230 2.6024 1.8252 0.9195 0.6562 2.1073 1.3529 1.3611 0.2455 0.3306 0.9740 0.3709 0.9587 0.5504 1.5085 0.0827 2.4977 0.4149 0.3520 1.1996 0.7018 1.0477 0.7753 0.8126 0.9829 2.2588 2.8549 2.1987 0.3647 0.4842 1.6888 2.0323 1.0171 3.3137 1.2764 1.0782 0.5229 0.8185 0.8719 2.1077 2.3842 0.8532 1.1208 0.8493 1.1045 0.8131 1.3740 1.8886 0.2780 5.7615 0.3196 1.4835 1.8970 1.5853 0.2974 1.2277 1.8287 1.3261 1.3015 0.4462 0.1370 0.1738 0.7774 0.1611 1.4031 0.0827 behenoyl sphingomyelin (d18:1/22:0)* 4.9692 0.0578 1.4533 0.6687 0.4560 0.3613 0.0605 0.6849 1.4088 0.0578 0.0578 1.3654 0.3338 0.4889 31.8031 0.4239 13.0834 0.5220 0.3012 0.0578 0.5264 21.1577 2.2187 4.3865 0.4585 0.2272 0.0763 1.1974 0.0578 5.9130 0.3772 13.1332 0.0578 2.2257 9.6689 10.5953 1.5679 0.6901 2.1491 1.4092 0.2288 0.3900 0.0578 0.2777 0.3935 0.0578 0.6290 0.2156 0.9926 0.1565 5.7068 0.0578 0.9043 10.5786 13.8415 0.2043 0.5700 1.0022 2.2290 5.2156 39.3202 0.0578 0.1628 1.8472 0.0578 0.9978 0.0946 1.0539 0.0578 91.8831 0.0578 0.0578 69.3870 10.4598 123.9621 behenoylcarnitine (C22)* 1.5906 0.3171 2.9257 0.2652 1.0388 0.7992 4.2234 1.4787 3.1319 1.1901 0.5018 0.5910 0.1831 0.1967 0.1166 4.3530 2.0869 0.7546 0.5584 1.0575 0.6795 2.7968 4.6185 9.2660 0.3093 2.8847 0.2068 1.5506 0.9392 1.7843 2.1454 0.4170 0.3868 2.7250 1.7460 0.8862 0.1365 0.2087 0.1577 6.1034 0.6461 1.1370 0.1166 1.0000 5.5617 0.1166 0.9786 4.1565 0.4039 1.0300 0.1166 0.7773 1.1303 1.4841 3.2741 2.0588 4.2781 8.8786 0.4956 0.8582 0.3313 0.4682 1.7618 0.9536 0.3316 0.7117 9.9465 4.3161 1.4900 0.2890 0.4264 0.4631 1.5610 0.1166 0.9788 benzoate 0.9804 0.4869 0.7480 2.3028 0.3872 0.6794 0.6141 1.6937 1.4612 3.7236 1.4374 2.1807 2.4313 1.4242 0.4750 0.9525 1.1008 0.5749 0.6767 1.8328 0.6800 0.6659 0.3398 1.3617 0.2784 0.5631 0.8535 2.6784 1.1347 0.4180 0.4102 2.1339 0.8602 1.0196 0.2653 0.7689 1.2020 0.2653 0.7923 0.9536 1.1378 0.5735 1.1173 1.1476 0.2653 0.5755 0.7130 10.2530 0.2653 1.7768 1.9241 0.8771 0.5789 18.3743 0.3359 0.6227 0.5240 3.6686 0.3579 0.5988 4.4943 47.5247 47.5083 1.3580 2.0188 0.7329 1.1725 0.5090 1.0306 23.7595 0.5786 1.6549 2.6034 3.8428 1.2732 beta-alanine 5.8162 0.5273 0.7452 1.0201 0.9756 0.3281 0.6424 0.9673 0.7997 1.4571 2.2857 2.0836 1.0000 1.3311 1.3501 0.9850 1.1940 0.7251 0.8693 0.4779 1.3785 0.6943 3.1242 3.1038 2.2909 0.6383 0.6256 7.6634 1.0049 0.5867 0.3576 2.1690 0.4298 0.4732 0.4635 0.6379 3.1112 7.4017 0.8256 1.5069 1.9916 0.6193 0.3473 0.6925 22.6572 1.2596 1.0679 3.7216 0.9652 1.0853 2.2552 0.5745 0.4032 7.4445 0.8260 0.7091 0.6492 2.9438 0.3407 0.4935 5.6733 1.6673 1.6086 8.8918 2.9156 2.6612 1.2923 0.8242 0.3028 5.6330 0.6651 1.4542 1.6325 0.3013 0.2892 beta-guanidinopropanoate 1.1788 0.8831 0.9338 0.6919 1.2138 1.4963 1.9503 0.2140 0.1864 5.2306 1.0047 2.2348 0.8226 0.4234 9.2735 0.0682 1.7115 0.8512 1.1700 0.0886 0.1206 2.3276 0.7448 2.4054 1.1373 1.1673 0.1025 0.6987 0.1640 0.7643 0.1126 1.1414 0.7505 0.0845 0.3272 3.7379 0.5586 0.6838 0.0577 2.2710 1.6671 0.6427 1.0000 1.7135 2.1364 0.7425 1.1165 1.7260 1.2532 0.3539 0.1292 0.0676 1.3963 2.3122 2.5870 1.4373 0.2698 1.4077 0.0663 0.1059 1.3376 0.9617 1.1889 0.7094 0.8853 1.8473 1.7855 2.0580 0.0840 1.9624 0.2262 0.5159 5.2503 1.5357 1.0956 beta-hydroxyisovalerate 1.1093 0.1280 1.0434 1.1638 0.1100 0.4222 0.5652 1.0561 1.0000 1.2486 2.2706 1.0285 1.4341 0.9737 1.1716 1.0287 0.1100 0.2126 0.1100 0.2306 0.8019 0.9163 0.1100 4.4166 1.5881 0.6642 0.8282 1.4873 1.0176 0.3146 0.1100 1.4778 0.5114 0.1871 0.3978 0.3512 1.4590 0.6651 0.6969 1.5229 1.5207 0.3565 0.6861 1.7840 0.3809 0.5798 1.6068 3.8053 0.7276 1.4545 0.8138 0.7140 0.4038 9.7871 0.6789 0.6204 0.5140 1.2705 0.2537 0.7518 1.4973 0.6946 1.5058 1.1091 5.8243 1.3146 1.5575 1.0776 0.7105 1.4037 0.1100 1.1417 0.1100 1.5064 0.2543 betaine 1.2673 0.6943 0.6058 0.8806 0.4708 0.9130 0.8130 2.9498 1.7773 1.1480 0.5204 0.8708 0.9173 1.1466 0.5357 0.7650 1.2492 2.2315 0.9011 0.6294 0.3961 0.8321 1.0000 1.2783 7.3519 0.4925 0.7470 2.0789 1.6368 0.7725 0.8993 2.4523 1.5985 3.6500 0.5584 0.8047 0.7155 1.2491 1.3060 0.5747 6.6241 0.6059 0.6660 0.7517 1.1753 112.3240 1.1966 14.5519 0.6235 53.4963 0.7920 0.6652 0.6080 21.1173 1.0021 0.8626 0.7061 1.3017 0.4999 0.5556 2.0259 4.2666 3.5856 5.7862 1.7905 1.8623 1.3657 0.9382 1.9094 2.8838 0.5901 0.7897 1.9909 2.6078 2.0149 beta-sitosterol 1.5938 0.1930 0.3721 1.6537 0.4462 1.1081 0.1979 0.8918 1.3541 0.4903 0.9011 1.7755 1.2359 1.6686 1.0583 2.0740 0.3197 0.5259 1.6014 1.3911 1.3531 1.5310 0.1510 1.2269 1.0000 0.6990 0.2371 1.9894 0.4344 0.7279 1.3055 0.5619 0.2197 0.2046 2.0593 1.0929 1.1024 0.9489 0.2946 1.1653 0.6826 2.2494 0.5693 0.3106 1.0835 0.6047 1.0673 0.4605 1.5876 1.8135 2.1179 1.1381 0.1577 1.0748 0.7457 1.4793 0.6044 1.2905 0.5931 0.0922 1.1945 2.7627 0.5526 1.5064 1.6999 1.1598 0.4087 0.3514 0.2642 1.6683 0.2272 1.8606 0.3797 0.9100 0.4533 bilirubin (Z,Z) 7.8016 0.0864 0.7256 1.5679 2.1515 0.8084 1.2011 0.7265 2.1576 0.1707 8.0087 1.2620 1.0000 0.1152 2.0178 0.7125 1.7095 0.5193 1.5171 0.0489 1.6258 2.3179 1.7362 0.8127 27.4756 1.9117 0.0938 0.5168 2.5360 0.8165 0.1569 5.8628 1.0993 0.6961 1.2935 1.2894 1.7934 2.6231 0.2795 0.6350 0.5171 1.8942 0.3293 0.4404 15.4625 0.3213 4.3639 0.2293 0.2166 0.5334 0.4470 1.5192 0.1513 4.3280 1.1006 0.1492 0.1709 0.6555 0.8563 0.8825 17.0125 0.0313 0.3565 1.3710 0.8526 2.3067 2.0742 1.8636 2.1318 2.8746 0.1291 0.4331 6.9097 0.6964 3.3149 bilirubin (E,E)* 2.5271 0.2189 1.7579 4.3415 0.7334 0.4093 1.0211 0.7262 0.8479 0.4962 2.7970 0.7780 0.7482 0.2640 3.1581 0.5440 1.2514 0.2189 0.2189 0.2189 1.7059 2.6060 0.8641 1.3009 5.5531 0.9078 0.2733 1.1546 1.5094 0.8574 0.2189 2.9619 1.3023 0.8529 1.3204 0.8666 0.9789 1.2557 0.2496 0.2189 0.2189 0.8371 0.2189 0.6840 9.8238 0.7859 2.9427 2.1404 0.2979 0.8273 0.6247 0.5605 0.2189 2.9980 1.0629 0.2189 0.2189 3.5122 0.3492 1.8303 13.5537 0.2189 0.4855 1.1225 0.5065 2.0510 1.6140 1.1613 0.7797 4.3007 0.3328 0.3516 8.3917 0.7207 4.9561 bilirubin (E,Z or Z,E)* 4.1618 0.0420 1.5490 0.2247 3.3246 1.6407 0.7938 0.1112 0.0420 1.2512 3.9764 5.0605 0.3535 0.0420 3.2621 0.0420 0.3454 0.0420 0.3461 0.0420 1.5160 1.5277 0.5513 3.3818 7.0599 0.2418 0.0420 0.9017 0.0420 0.0420 0.0420 2.9732 0.0420 0.0420 0.0420 0.0420 0.2097 1.4194 0.0420 0.0420 0.6261 1.0376 0.2045 0.3003 4.6443 0.0420 1.7674 0.0420 0.0719 0.3733 0.0420 0.7113 0.0420 1.4019 0.0420 0.0420 0.0420 0.0420 0.0420 0.1133 2.2428 0.0420 0.0420 1.9003 1.7615 2.3102 0.0420 0.3398 0.0420 0.0986 0.0420 0.0420 0.9624 0.0420 0.0913 biliverdin 1.4136 0.3060 3.3727 1.1134 2.0672 0.7833 0.9485 1.5040 1.5266 0.8691 1.4551 0.9127 0.9013 0.6235 1.0972 1.1796 0.6204 0.4320 0.7699 0.3050 0.9482 1.2519 0.9217 1.6506 4.6517 1.2020 0.8080 1.5220 1.0782 0.8981 1.0233 2.9759 1.0079 0.9075 0.6340 0.6909 1.3918 1.4587 0.6783 2.3938 0.8189 0.5033 0.3552 0.8175 7.5273 0.6817 2.4107 2.3110 0.5220 1.0496 0.4096 1.5817 0.5030 1.1685 0.9381 0.9110 0.7763 3.4034 0.8124 1.0198 15.5201 0.1740 0.8089 1.2803 0.4443 1.3905 2.1988 1.1267 1.0000 2.3457 0.7622 0.7776 3.0321 0.2624 1.4744 biotin 0.0671 1.4780 0.7244 0.4857 2.3936 1.1449 2.5842 0.1017 0.6614 0.9327 1.2754 0.1972 0.6018 0.5266 1.2199 2.1699 0.5427 2.9637 2.2710 3.2244 1.5397 1.6348 0.2697 1.8510 0.0671 0.5626 1.6881 0.0671 1.2440 1.7720 0.8996 0.0671 2.5048 2.4212 3.9852 2.0741 0.4782 0.0671 0.0671 1.4181 2.2884 0.9706 1.2202 2.1906 0.0671 0.5799 1.1575 0.9402 1.0201 0.3764 0.8632 2.0081 2.1765 0.6678 0.6914 0.6413 1.2024 0.1079 2.2334 1.8094 0.0671 0.7363 0.8092 0.1294 0.3431 0.2068 0.5908 0.9514 2.8148 0.5848 0.9799 0.7903 0.1142 1.5022 2.4663 butyrylglycine 0.1200 0.1200 0.3113 0.7406 0.5635 0.1200 0.9331 1.0923 0.5436 0.8054 14.5038 1.3796 4.7667 0.1249 0.1200 1.0966 2.5325 0.1200 3.0188 0.3051 0.9851 0.5933 1.6165 21.4886 0.6365 0.1200 0.9859 0.5571 1.6280 0.1200 0.1200 14.2924 0.6437 0.3958 0.5419 0.1200 0.6661 0.5521 1.9549 2.8904 3.1854 0.4433 0.1200 1.4667 0.3623 0.2353 1.9039 22.2272 0.1200 1.1462 1.5512 0.1200 0.1200 29.7577 0.1200 0.1200 0.6058 0.5133 0.6372 0.5453 0.2939 4.4495 7.8262 2.4288 1.2526 5.9482 3.4396 3.4187 0.1200 1.4317 1.0000 3.5189 0.7101 0.7505 0.1200 cadaverine 0.4529 0.0458 12.9248 0.0164 0.0164 2.9477 1.0175 0.0164 0.8011 1.5459 0.4046 0.0164 0.9738 2.0761 24.7049 2.6892 0.4586 0.0164 6.0240 0.2679 0.1152 0.0164 10.5943 39.0725 0.0262 0.0412 1.8189 1.9517 2.8674 0.4568 0.1243 13.0833 13.6548 0.3621 0.1028 0.0164 0.4793 0.4021 0.0913 0.0164 0.6988 1.5647 0.2230 0.3312 3.2196 0.0164 2.2402 17.4749 0.5483 0.0781 0.0164 1.2697 0.0164 2.4635 17.9968 0.1996 1.0000 0.3582 1.2330 0.1304 1.7819 1.1591 0.0708 7.7265 0.3157 0.5291 12.8934 1.5966 1.7785 0.0164 0.2416 0.0164 13.1080 0.0164 0.0164 caffeate 10.1732 7.5635 6.8596 2.3700 2.1174 1.9052 0.2134 12.3091 1.7426 0.9150 0.1041 1.0389 0.4016 0.2994 0.2536 0.1673 0.2634 24.7174 0.8864 0.5724 0.3029 0.8027 1.6963 1.3089 62.4493 0.3928 1.0638 45.9897 0.2524 2.0884 2.6903 0.5516 0.3542 0.7785 0.2076 0.1041 15.1938 5.7608 14.6984 0.1041 0.8216 1.9444 1.4693 0.4467 0.6756 3.2037 0.9655 33.2390 0.7354 5.5659 1.3546 0.5862 5.0802 0.1041 1.4759 0.5324 0.5967 2.7369 1.1036 0.5571 54.4302 2.6339 10.3273 52.5073 0.1251 0.9609 0.2593 1.0000 0.2376 1.6768 0.1041 0.2987 0.7896 0.4395 0.6298 caffeic acid sulfate 0.4829 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 1.1349 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 1.4992 0.1428 0.1428 3.2196 0.1428 0.1428 1.4436 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.2777 4.8328 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.5850 0.1428 10.1674 0.1428 0.9799 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.2545 0.1428 0.1428 1.0000 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 0.1428 caffeine 1.5945 1.2266 0.5110 4.6861 1.0280 0.4872 0.0344 1.2550 0.3857 0.5795 0.2526 0.0344 0.0344 0.0344 0.0344 0.0344 0.2893 10.1873 2.6572 0.9881 0.0344 0.0344 1.4911 3.4436 9.1101 0.1768 1.0539 6.3529 0.0344 0.0946 0.4663 0.0344 0.0344 0.9087 0.2672 0.7182 1.0935 0.2961 4.6023 0.0704 0.9450 0.6186 2.4320 0.0344 0.0344 16.7219 1.0000 0.3388 0.0344 2.2385 0.0344 0.0344 4.0708 0.2208 2.1662 0.4479 0.5113 0.3984 2.4502 0.4988 14.4418 1.0913 5.6113 6.8295 4.1567 0.3848 0.0344 2.2721 0.0344 5.5375 0.0344 0.4228 0.2370 0.0344 0.0344 campesterol 2.2271 0.1434 0.4651 1.4607 0.7865 1.1889 0.2205 0.9936 1.5212 0.6613 1.0391 1.6966 2.0114 1.0961 1.1846 1.8811 0.2670 0.3047 1.2962 1.5674 1.1890 1.4760 0.2286 2.3983 1.0727 0.9557 0.1973 1.1764 0.6277 0.6577 1.3561 0.5101 0.1724 0.2293 1.9304 1.0462 1.0000 1.3342 0.2415 1.8535 0.6156 1.7160 0.4641 0.2224 1.6916 0.4419 0.9373 0.6524 1.1398 1.3690 1.7350 1.3586 0.0555 1.1120 0.6168 1.4872 0.3776 1.2975 0.7821 0.1334 0.7591 2.5317 0.6051 1.0758 1.4685 1.3909 0.5058 0.5539 0.2998 0.9616 0.1539 1.1115 0.2841 1.1853 0.4308 caprate (10:0) 0.8001 2.2557 0.6782 0.9088 0.9680 1.7984 1.0487 1.7238 31.2033 0.8235 2.4578 0.8131 213.3810 0.7988 1.2022 2.1346 477.3963 0.5478 1.6058 1.5425 0.6628 5.4068 0.6729 1.2927 0.4542 0.9520 0.5942 0.8130 2.1655 1.7486 0.4667 1.2068 1.1576 1.5175 30.3445 0.6853 0.6380 1.4067 0.9083 1.0097 3.3007 3.0688 0.7921 0.8389 1.0703 0.3741 3.6874 1.0000 0.5278 0.6439 20.3846 0.9316 0.6956 0.9683 0.9413 0.3720 0.5985 3.0565 1.2659 0.6707 1.2047 0.9840 0.5754 1.6672 1.2627 39.6599 1.4949 0.8954 1.2296 0.9490 0.8599 0.6153 2.0054 3.1382 0.7078 caproate (6:0) 0.3419 0.1914 0.5611 0.6992 2.5388 1.5145 7.7471 5.7983 15.9393 0.2290 0.7465 0.6244 4.5486 0.1845 0.4821 8.6268 3.8721 1.3477 8.2793 2.0591 0.4836 0.4796 2.3540 2.3529 0.3790 0.2083 0.3018 0.6668 1.1834 0.7672 0.4534 2.7671 10.5865 2.8384 1.0000 3.1489 2.0495 0.6963 20.0840 1.7167 0.8655 3.9926 0.2919 2.3381 0.2809 0.2145 0.4352 5.3567 0.3381 1.1358 6.1996 6.0155 1.3360 9.1838 0.3187 2.4681 0.5458 0.8671 0.9541 8.9708 0.3756 0.2947 5.5934 2.0595 8.4036 0.7891 6.4203 0.8527 0.3369 0.4918 9.4182 0.7240 0.4546 1.2715 0.3095 caprylate (8:0) 0.6138 0.4506 0.8329 1.5109 2.4900 1.9059 1.3600 2.4241 25.9839 0.6069 1.0000 0.9433 234.5450 0.2608 0.7260 4.3993 221.8571 1.3298 4.4249 1.1103 0.5937 8.9397 1.2961 0.3860 0.2517 0.5801 0.4278 0.5011 1.2382 0.6604 0.4146 0.4087 0.9308 1.3079 2.4667 0.3647 0.8347 0.7420 10.7005 0.9259 1.9126 1.9294 0.6829 1.0358 1.1166 0.5615 2.6397 1.0555 0.3404 0.6041 11.1514 1.4013 1.6439 1.2688 0.5825 1.0956 0.1698 1.0470 0.6570 2.2042 0.7476 0.7145 1.5980 1.6701 1.6936 31.5339 0.6610 0.7541 0.7966 0.4765 9.6811 0.2844 0.3454 5.9121 0.3103 carboxyethyl-GABA 0.7489 1.1298 1.6521 2.5454 0.2916 0.7220 1.3434 0.5708 0.4633 1.4201 1.2025 1.9260 0.2966 1.0281 0.6923 0.3553 1.5761 0.3578 1.1775 0.0609 1.1781 1.4023 1.5180 1.7321 0.7819 2.3537 1.0000 0.8720 0.7043 0.4819 1.1575 0.5639 1.4218 0.8626 0.3126 0.9005 1.2511 1.8057 0.5731 1.6009 0.6577 0.6066 1.3217 1.1563 1.1717 0.8466 1.6665 0.4825 0.6647 0.8302 0.9519 0.5497 1.1201 0.9451 1.4290 1.8799 0.9596 1.0506 2.2752 0.1597 1.1369 0.8584 0.3312 0.7205 1.0950 1.3425 2.2255 0.1625 0.9809 0.3198 1.2227 1.2371 1.3765 1.4642 0.4355 carboxyibuprofen 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 carnitine 1.4660 1.0342 0.5671 0.5516 0.5357 1.4445 0.8452 1.7045 3.7465 1.6286 1.0311 0.6533 2.0269 0.2149 4.2084 0.9154 0.2303 1.0888 1.5682 5.4429 1.9239 0.2485 0.4400 2.3822 8.0168 2.5167 0.3049 1.4245 1.9598 0.6711 1.0113 0.8880 0.3978 1.2558 0.2370 0.5444 0.2330 2.0065 0.7813 1.1991 1.7062 0.5278 0.6588 0.6066 2.4398 0.2321 0.5476 8.8846 0.4669 0.2240 0.4152 0.7826 0.2420 4.5335 1.0000 0.9554 1.6770 1.2003 0.6605 1.8488 3.4768 1.4872 6.3795 0.9334 1.2737 0.5356 2.3979 2.2830 0.5431 3.0284 0.2505 0.4343 1.1399 0.5100 0.7038 carnosine 4.0592 0.0562 7.5012 0.0562 0.0562 0.4886 0.3611 0.0562 0.4750 7.6809 0.0562 0.5973 0.0562 0.0562 18.0108 0.4151 0.3130 0.4283 0.0562 0.4158 0.3314 2.1056 1.9905 3.7736 0.0562 5.4133 0.0562 0.6220 0.2600 0.6409 0.3292 11.1668 0.0562 0.0738 0.6923 1.0242 0.0562 5.0200 0.0562 1.9150 0.7929 0.0890 0.0562 0.5145 8.4087 0.0562 0.0562 3.8544 0.0562 1.0296 0.0891 0.7784 0.0562 0.5730 0.0562 4.1184 1.0693 12.0010 0.0562 0.8746 0.0562 0.7992 1.7929 3.8022 0.0562 0.0562 1.5767 4.5741 0.0562 2.7527 1.0000 0.0562 2.0256 0.0562 0.0562 catechol sulfate 1.9058 0.1699 0.0298 0.7280 0.0298 0.0298 0.0298 3.4369 0.0527 0.9170 0.0298 2.7857 0.0298 0.0298 0.0298 0.0298 0.0703 0.0298 0.0298 0.0298 0.0298 0.8969 0.1242 0.0653 1.5719 0.0298 0.0298 7.0105 0.0298 0.0298 0.0298 0.9222 0.0298 0.0298 0.0298 0.0298 1.6298 5.4490 0.0298 0.0779 0.0298 0.0298 0.0298 0.0298 1.0790 1.9615 1.6601 1.6501 0.0298 5.2618 0.0298 0.0298 0.0298 1.0778 0.0298 0.0298 0.0298 2.4426 0.0298 0.0298 0.1770 2.7005 2.7726 0.2572 0.0298 2.3262 0.1176 0.0298 0.0298 0.5860 0.0298 0.0298 0.0512 0.2400 0.0298 ceramide (d16:1/24:1, d18:1/22:1)* 1.7656 0.0452 1.5398 1.6516 0.0452 0.9659 0.0452 0.8822 1.1221 0.6717 0.8811 0.5963 0.3707 0.6568 5.2210 0.2226 0.2167 0.0452 0.0452 0.7619 1.0521 1.1897 5.3108 2.7672 1.0694 1.0778 0.0452 0.7122 1.7619 0.2736 0.9343 1.4229 2.0366 0.0452 1.2406 2.1349 0.7027 0.8452 0.0705 1.5928 2.7018 1.8173 0.5064 0.9897 1.5078 1.0103 0.6477 1.8311 1.1422 0.0452 0.5109 0.8073 0.0452 0.3161 3.3390 0.7071 12.1219 0.7688 0.1943 0.0452 0.7890 0.3917 3.7330 1.7261 1.3346 1.8709 0.5251 0.0452 0.0452 1.3070 0.0452 0.0452 2.1677 0.9734 0.5974 ceramide (d18:1/14:0, d16:1/16:0)* 1.1261 0.8559 0.6080 1.3569 0.4002 1.9974 0.2262 0.8757 2.2294 0.6404 1.7876 1.3671 2.0307 0.4389 4.1321 0.6171 0.5367 0.4670 0.1934 1.2584 1.6042 1.7931 6.6456 1.8467 0.9424 1.6775 0.9259 1.5212 1.9184 0.8478 0.6199 0.8622 6.0113 0.4271 2.8044 3.1539 0.9466 0.8699 0.4187 2.0816 3.6952 2.1149 0.6154 1.0775 1.3607 0.5759 1.0186 4.7262 0.9896 0.3829 0.9155 1.0812 0.5979 1.3850 1.5002 0.7180 11.0228 1.0104 0.5229 0.1013 0.5605 0.1013 2.9081 1.7167 1.4436 2.1638 0.8600 0.3886 0.4809 0.8499 0.3748 0.3550 6.8372 1.1167 0.5430 ceramide (d18:1/17:0, d17:1/18:0)* 1.3374 0.1185 1.0102 0.7892 0.2555 1.6253 0.5842 0.4952 3.1251 0.6202 1.0929 1.0088 0.7593 0.5993 3.6780 1.9279 0.1449 0.3083 0.2562 0.5917 2.0747 1.6930 9.8812 2.2106 0.4507 1.5886 0.4436 0.9345 1.0669 0.1185 0.1185 0.9912 5.8035 0.3935 1.6994 2.6327 0.8731 0.4872 0.1403 3.7522 1.6300 2.0139 0.7316 0.7773 1.6341 0.6471 0.1185 5.9895 1.2086 0.3081 0.4685 0.9378 0.1185 0.1185 1.1197 1.4208 6.9398 0.8558 0.1185 0.1185 0.2615 0.1185 1.4877 1.6687 1.1019 1.5947 1.8586 0.2301 0.3196 0.1185 0.1185 0.3375 3.2093 0.5187 0.1185 ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* 2.3005 1.0459 0.6225 2.5074 0.2749 0.9541 0.3069 1.4744 1.3811 0.8933 1.1483 1.3354 0.7938 0.4571 6.1421 0.4739 0.7470 0.0699 0.0699 0.7575 1.8142 1.8104 8.5287 2.1550 0.5600 1.6832 0.7661 0.4335 1.7768 0.4350 0.4840 3.1804 3.4604 0.1738 1.5197 3.4351 0.7098 0.4938 0.2152 4.5547 2.2568 1.4397 0.8500 1.6784 1.2389 0.9286 1.3083 2.3902 2.3883 0.6187 1.1656 0.7953 0.2153 0.5158 4.1219 1.0946 20.4747 1.3791 0.6137 0.1184 0.5453 0.1344 5.2354 1.4239 2.4095 3.3679 0.7060 0.4138 0.1875 0.9020 0.3584 0.1385 4.0045 1.1779 0.7625 ceramide (d18:2/24:1, d18:1/24:2)* 3.3977 0.4078 0.4404 1.7356 0.2031 1.1872 0.3317 1.3849 0.7918 0.4964 0.4051 1.6021 0.2548 0.5523 5.4173 1.0216 0.5627 0.0271 0.2154 0.8368 4.1668 2.1222 3.5527 2.2081 1.0384 2.0612 0.2281 1.6342 1.4739 0.5752 0.6893 4.4746 0.7207 0.1975 0.9642 4.9828 1.3650 0.8970 0.2740 4.4956 2.2534 0.7449 1.0000 1.0047 1.8067 1.2374 0.7009 0.8375 1.5152 0.8242 0.5666 1.0571 0.0708 0.4848 6.3659 0.9999 3.6501 1.8653 0.2106 0.1186 1.3267 0.0591 2.8819 2.1957 1.8528 4.0042 0.8261 0.4148 0.1284 1.9629 0.3007 0.3281 5.0029 1.5341 1.6063 cerotoylcarnitine (C26)* 0.9677 0.6075 0.5961 0.3183 2.8643 1.0000 1.1347 0.2744 1.3804 0.9623 0.8905 0.2744 0.2744 0.3132 1.6531 1.4979 1.2431 0.9815 0.2744 0.8342 0.5045 1.4493 1.0317 3.1668 0.7356 0.4767 0.6855 1.3479 0.2744 1.4152 1.2831 0.2744 1.0334 1.1651 0.2744 1.0264 0.3029 0.5561 0.2744 1.6308 0.7700 1.5131 0.4413 0.2744 0.2744 0.2744 0.8487 1.2866 0.3827 0.2744 0.4055 0.2744 0.3888 1.1014 1.1878 0.4666 1.4051 0.3867 1.0836 0.9498 1.6030 1.0439 1.2420 0.7841 0.6396 0.6913 1.4540 0.8173 1.4449 2.5345 0.2744 0.2744 3.5673 0.5131 3.5965 C-glycosyltryptophan 0.2201 0.8734 0.2201 0.4097 1.5099 0.5190 1.3948 0.2201 1.1036 0.2201 0.2201 0.3752 0.2201 0.5686 1.3054 1.7379 0.4429 1.2046 1.3856 1.1309 0.4532 0.2201 1.1647 1.0000 0.2201 0.9957 0.8076 0.2201 0.8202 2.1396 0.7312 1.1013 0.4733 1.2912 1.0980 0.8593 0.5785 0.6991 0.3775 1.8129 0.4661 1.0652 0.2201 0.6332 0.2201 0.2201 2.7262 3.4869 0.4125 0.2201 1.2962 1.2320 0.2213 4.9343 1.7517 2.0425 0.9306 0.2201 1.1694 2.1106 0.7434 1.3453 2.9700 0.2201 0.6265 0.5682 1.1431 1.1325 0.9490 0.9376 1.3610 0.6363 0.5556 0.3757 2.0521 chenodeoxycholate 0.9965 0.0067 1.3110 0.0067 0.0067 0.0067 0.0067 1.0035 0.0185 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 10.7902 0.0067 0.0067 3.2243 0.0067 0.0067 0.0067 10.7406 0.0067 0.0067 0.0067 0.0067 0.0067 1.4754 0.1329 0.0067 0.0067 0.0067 0.0067 0.0067 4.3644 0.1319 0.0177 0.0067 0.0067 0.0067 0.0067 0.0067 0.0067 0.9665 0.0067 0.0067 0.0067 3.1349 0.0067 0.0067 0.8896 0.0067 0.0067 2.2786 0.0067 0.0067 0.0067 0.0067 0.0067 0.0189 0.0067 0.0067 0.0067 0.0067 0.0067 chiro-inositol 0.2732 4.8102 0.2732 0.2732 0.2732 0.2732 0.2732 0.4478 0.2732 0.2732 0.2732 0.2732 0.9108 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 20.8884 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 124.7673 0.2732 0.2732 0.2732 0.2732 0.3467 0.2732 0.2732 0.2732 0.2732 0.2732 0.2732 1.0000 7.4731 0.2732 cholate 45.1880 1.0283 370.9693 9.9516 0.3115 6.4427 0.3258 25.6338 0.4841 0.5164 1.3052 2.0735 2.9920 0.8862 1.4701 0.1110 0.2906 0.1858 11.0255 0.1864 1.0989 1.3171 0.1876 1.0582 875.2018 2.7844 0.1470 185.2847 0.1652 0.4989 0.3628 825.0255 7.5199 0.1673 0.3765 0.2782 0.8215 82.6625 2.9259 1.9047 1.4617 0.3798 0.9282 0.3673 707.1291 4.0022 0.5471 0.6041 0.4989 5.5655 0.9298 8.9133 0.3690 46.1981 0.8211 0.4690 0.4395 150.0452 0.1110 0.1455 90.3882 0.1766 0.2066 357.2119 2.0764 4.8650 2.9877 0.8458 0.1110 1.0769 0.1766 0.9717 2.3426 0.6310 0.1110 cholate sulfate 4.3294 0.0278 0.0278 4.0890 0.0278 0.0278 2.4611 0.0278 0.0278 0.0278 0.0278 0.6888 0.8863 0.0278 0.0278 0.0278 0.0278 0.0278 0.0278 0.0278 4.0555 0.3476 1.3427 1.1302 1.1179 0.0278 0.0278 0.5610 0.0278 0.0278 0.0278 0.0278 0.0278 0.0278 0.0278 0.5776 0.0278 0.9487 0.6996 0.0278 0.0278 0.0278 0.0278 0.0278 2.3482 0.0278 0.0278 0.0278 0.0278 0.1764 0.5965 0.0278 0.0278 0.0278 0.0278 0.0278 0.0278 0.8946 0.0278 0.0278 2.3651 1.0513 0.0278 0.6473 0.0278 4.0721 0.0278 3.8036 0.0278 0.0278 0.0278 0.4788 0.0278 7.5453 0.0278 cholesterol 2.2384 0.0778 0.1378 1.0069 0.3967 2.9069 0.1133 0.6981 2.0325 0.3772 3.0388 1.8185 1.6281 0.7629 1.0465 1.9833 0.2807 0.0774 1.1126 2.4678 2.0377 1.6657 0.2218 2.6547 1.5096 2.6552 0.0939 0.7914 0.5328 0.4240 1.1699 0.5517 0.1315 0.1515 1.7037 3.0331 1.6237 1.9556 0.1186 2.9630 0.7061 1.2929 0.4832 0.2291 1.7840 1.0000 0.4999 0.3263 0.3209 1.1646 0.6180 2.8090 0.0566 1.2699 0.5630 1.7826 0.2581 2.2359 0.1977 0.0838 2.7542 1.0145 0.4457 1.6981 1.2828 3.5354 0.4221 0.6347 0.1182 1.1161 0.0724 1.0576 0.8314 1.7522 0.7225 choline 1.7946 2.2771 0.7436 1.1631 0.1254 0.7018 0.3085 3.2113 1.0792 0.5306 0.1448 1.8478 1.1483 2.6299 1.8790 0.5931 0.9621 1.2291 1.3732 0.4854 0.3171 0.9967 1.0274 1.4985 2.1851 0.8241 3.3797 2.6793 0.3928 0.6413 0.4774 1.8753 0.2854 0.8908 0.3061 0.4934 1.6984 1.9662 2.2732 0.8435 2.9006 0.9847 0.5674 0.3512 1.4976 2.2805 1.7605 1.0000 0.3139 1.4459 2.4744 0.7551 0.9997 4.2231 0.7895 0.6894 0.8687 3.1797 0.2071 0.8925 2.2847 0.6165 1.4167 1.6450 1.2075 2.7476 1.6021 0.5022 0.3774 1.3200 0.3141 0.4001 2.2004 2.0083 0.1328 cinnamate 0.3527 2.1291 0.3527 0.8325 0.6488 0.3527 0.4289 4.2610 0.3527 0.3527 0.3934 0.9390 0.3527 2.9293 0.5028 0.3527 0.4298 1.1772 0.3527 0.3527 0.3527 0.3527 0.3527 1.3262 0.3527 0.3527 0.6168 0.3527 0.3527 1.3480 0.3527 0.3527 3.4889 1.8308 0.6214 0.3527 1.0000 0.3527 0.3527 0.3527 0.7954 2.4028 0.3527 0.3527 4.0465 0.3527 0.3796 0.6472 0.3527 1.1399 1.3538 4.9311 2.2149 0.3527 0.7588 0.3527 0.4419 0.7688 0.3527 0.3527 0.3527 4.7101 3.5680 0.3527 0.5774 0.3527 1.4529 0.7896 3.8308 1.1984 0.3527 0.3632 0.9889 0.3527 2.1170 citrate 1.5771 2.3453 0.8824 1.1163 0.8130 1.3130 0.4858 3.7288 1.0382 3.6057 0.2683 2.8746 0.4450 1.0827 0.5564 0.3811 0.4276 1.4896 0.2479 0.5571 0.7835 2.5440 0.4118 1.5260 2.6759 0.2595 1.3449 2.4429 0.6598 0.6794 1.2835 1.0014 0.2276 0.7401 0.5371 0.3093 3.8476 0.2863 1.4916 1.9194 1.1737 0.4145 0.9071 1.3382 0.9214 5.3621 0.7755 11.1335 2.0303 6.7953 2.0335 0.4726 1.0154 20.9207 0.4756 1.8152 0.7872 1.2553 0.3890 0.4917 0.5517 8.2788 4.9020 0.8243 2.0557 0.8515 0.4443 0.4371 0.3200 3.7016 0.4483 2.0704 1.0000 1.8477 0.4970 citrulline 1.0194 1.1744 1.2881 1.0014 0.8079 0.8392 1.1794 0.6684 1.1295 0.7880 1.4587 0.6709 1.2506 1.2371 0.7027 1.4890 0.6909 1.0662 1.6367 1.0701 1.7662 1.1255 0.4055 1.2250 0.7506 1.0560 0.9157 0.7058 1.0389 1.0811 0.8219 0.4565 0.4818 0.6111 1.2644 0.6740 1.4013 0.6329 0.6054 1.2997 1.3293 0.8393 1.0061 0.8414 1.0999 0.5489 1.0023 1.7230 0.9782 0.8173 0.9054 1.2788 0.6640 2.3751 0.8378 0.8379 1.1507 1.1164 0.9314 0.7503 0.3305 1.1754 1.1387 1.1372 0.6133 1.0210 1.0000 1.4597 0.6717 0.9063 0.8660 0.8325 0.8266 1.1181 0.4301 coprostanol 0.0182 1.0000 0.8730 0.5115 3.8400 0.0446 2.3409 0.3001 0.4754 2.4136 1.5532 0.0182 0.0182 0.0182 1.9012 0.9345 0.7972 1.3141 0.4327 0.5897 0.0182 0.0182 1.7850 0.0664 0.0182 0.0182 0.8735 0.0182 2.2979 3.6955 0.2979 0.8626 1.8415 1.9080 1.5322 0.0182 0.0182 0.0182 0.3229 0.0330 1.5802 0.6487 0.9251 1.3949 0.0182 0.0182 2.1789 3.0966 0.2290 0.0466 1.2426 0.1119 0.0430 1.9929 1.3332 0.1673 0.5035 0.0182 3.0240 0.7940 0.0182 0.1265 2.3210 0.0182 0.5663 0.0182 2.4389 3.8707 3.1108 0.0182 1.6111 0.0182 1.2717 0.0182 2.8058 cortolone 0.0741 0.0741 2.3369 0.0741 1.5293 3.0921 0.1721 2.3425 0.4782 0.0741 0.2402 6.1020 1.8123 0.3004 0.3121 0.9494 0.2861 0.0741 0.7499 0.4119 0.0741 0.0741 3.2042 0.7455 7.7200 0.5297 0.0741 4.1679 0.0741 0.0741 0.4174 3.2524 0.3450 0.1552 0.7734 0.4957 0.1727 2.1882 0.0741 1.1385 0.2989 0.0741 0.8472 4.4461 3.2544 0.3810 1.4417 4.4555 2.0736 1.4652 0.7843 1.3953 0.0741 1.7155 0.1585 1.0506 2.4338 4.5419 0.1928 0.1330 4.1773 1.6159 1.4217 3.1213 0.0741 0.5639 0.7172 0.3685 0.0741 1.0964 0.0741 0.2877 2.0194 0.0741 0.0741 creatine 2.8817 1.1151 0.9137 0.5323 0.9913 1.5285 0.4339 40.1177 1.9018 7.9678 0.8949 0.7129 0.5380 0.9999 0.3435 1.3761 0.1954 0.3266 0.1228 1.5739 2.8586 1.1776 0.3459 1.2961 382.2098 0.3219 0.1392 0.5099 1.1294 1.2148 1.6113 72.2785 0.2227 0.7764 0.5475 0.3951 0.2658 32.6911 0.4527 0.8799 0.6476 1.0356 0.5349 0.3844 2.6775 0.2939 0.7672 296.3644 1.2374 2.1061 0.5285 3.1991 0.3432 181.2393 0.3697 1.0236 1.1192 13.0139 0.3351 0.4343 0.6245 95.7770 56.1779 73.6395 2.4475 3.1868 2.9989 1.0000 1.0432 51.2813 0.3146 0.2040 5.1772 0.1668 2.0372 creatinine 4.9385 0.4775 0.3685 0.1218 0.3842 0.5019 1.0000 30.7708 3.1547 11.9234 0.4128 0.6602 0.2568 1.3681 1.6431 2.7915 0.8812 0.4621 0.1743 1.5784 0.9796 0.4588 1.2146 3.4299 329.4466 0.5492 0.4423 2.6957 1.0449 0.8265 1.2774 89.1001 0.4364 1.0574 0.6843 0.3817 0.2180 81.3120 0.8197 2.1037 1.2779 0.4021 7.0678 0.4444 2.9172 0.2605 5.0597 377.3291 0.4227 1.2828 0.2036 3.5327 0.3476 28.4234 0.9120 0.4697 0.8574 172.6310 0.1071 0.5187 3.2360 456.4021 371.2460 25.4461 11.9451 36.4896 2.8032 0.8630 0.8301 349.5276 0.8288 0.1769 8.0994 0.0572 21.2886 cryptochlorogenic acid 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.4245 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.5696 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 4.6384 0.1108 0.1108 1.0000 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.5612 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 8.5016 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 2.5788 0.1108 0.1108 7.8113 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 0.1108 cysteine 1.3766 0.3937 1.9976 1.1344 0.7039 1.0988 0.9937 0.7025 0.9815 2.1140 1.2191 1.4144 0.6838 0.9992 2.3485 1.7374 0.9614 0.6964 1.7690 1.0411 1.5712 1.4203 0.7438 1.9957 2.8363 1.7074 0.4520 0.7252 1.0106 1.0945 0.7408 1.1009 0.6457 0.9133 1.0713 0.7057 1.2591 1.5743 0.5693 1.5648 1.2804 0.6791 0.5720 1.0000 1.6531 0.2069 1.1574 3.1271 1.6131 0.4615 0.7815 0.7548 0.3118 6.6768 1.2439 0.8832 0.5712 1.4924 0.6717 0.7338 0.5718 0.7713 0.9618 1.2257 1.0810 1.5475 1.2480 1.1772 0.7405 0.7085 0.9207 0.5539 1.4659 0.8860 0.5487 cysteine s-sulfate 1.4583 0.6708 0.6994 1.1115 0.4113 0.5280 0.4458 0.2316 1.3639 1.3928 0.6788 0.2316 0.2316 0.5897 0.2678 1.0061 1.1202 1.0778 2.4738 1.8290 0.2316 0.6988 0.2316 2.0126 0.2316 0.2316 0.5670 0.2316 0.4435 1.5370 0.7115 0.2316 0.3289 0.6494 1.3974 0.2316 1.0538 0.8583 0.2316 0.9483 1.0258 0.2316 0.2316 0.7699 0.2316 0.2316 1.7507 3.0984 0.2316 0.2316 1.4011 0.6752 0.6797 5.0759 0.5544 1.3574 1.0279 4.0352 0.5893 0.4747 0.2316 1.0938 4.8141 0.2316 2.6344 0.9939 0.2316 0.9520 0.2622 1.3536 1.0743 0.2316 0.2316 1.0610 0.7460 cysteine sulfinic acid 1.0274 0.2240 0.9002 1.0909 0.4913 0.5749 0.3966 0.2240 0.2240 1.7720 1.4588 1.6662 1.9023 1.4445 0.8216 1.2763 0.7020 0.6272 1.7733 0.8049 1.2559 0.7490 0.2240 1.5847 1.2293 0.5440 0.6828 1.0124 0.8148 1.1894 0.3013 0.9121 0.2476 0.2240 1.2036 0.6269 1.4010 1.7540 0.2240 1.1335 1.3144 0.2240 0.2240 0.9253 0.9443 0.2240 0.6927 1.7369 1.0786 0.9736 1.4534 0.5398 0.2240 5.1421 0.3835 0.6310 0.2240 3.3045 1.0352 0.2757 0.2240 0.4705 0.9876 1.1244 1.7057 2.8762 1.1715 0.4148 0.2608 0.8240 1.0372 1.1094 1.2371 0.9784 0.2730 cysteinylglycine 3.7399 0.4122 9.0215 0.9533 0.4335 0.2466 0.8378 1.0675 0.5763 1.4982 0.2466 1.5507 1.3670 2.0349 2.5530 1.8794 0.5585 0.8726 0.5244 0.2466 0.7675 0.7338 1.4488 1.5898 7.8142 1.4691 1.1630 0.9953 0.2466 0.6121 0.2466 1.4622 0.2466 0.7670 0.2466 0.2750 1.8260 4.2487 0.2466 1.0352 0.9303 0.2466 0.8404 0.2825 1.8235 0.3746 1.7579 3.9245 1.4348 0.5738 0.4858 0.5779 0.2466 6.1202 0.9410 0.8262 0.8266 3.6316 0.2466 0.4140 4.8242 1.6512 1.0047 1.7067 0.2683 4.0954 0.8467 0.2466 0.2466 0.5717 0.2466 0.2466 1.6810 0.2466 0.4008 cystine 4.9603 0.1003 2.1300 0.9071 0.1204 2.3764 0.3480 1.1637 1.0000 6.0725 0.3640 2.1162 1.5162 2.7937 0.2311 2.3622 0.7351 0.8053 1.1113 2.7440 0.8795 2.6286 0.1003 2.8085 0.4804 0.5913 1.4849 1.0381 0.1003 0.9396 0.2346 0.2950 0.1003 0.3127 2.8508 0.7236 0.9000 2.3170 0.1003 0.4389 1.5538 1.6682 0.1378 0.1833 3.2206 0.1003 0.8025 0.5751 0.1003 0.2008 0.1472 2.1566 0.1687 3.5565 0.1003 1.8935 0.6752 2.7908 1.0575 0.1091 0.1003 1.1053 4.4364 0.2513 1.9540 2.7188 0.1003 1.4216 0.1003 3.0862 0.5889 0.9456 0.6108 1.3047 0.4180 cytidine 3.0653 1.5544 1.2385 2.1976 0.4130 0.9780 0.2975 1.9699 1.1461 0.7960 1.1850 2.0504 1.7208 3.3201 0.8771 0.1948 0.7402 0.3997 0.8693 0.0886 1.2823 0.5193 1.4858 0.6785 0.3141 0.3184 0.9978 1.3980 2.0791 1.1770 0.6115 0.9585 1.2906 1.0000 0.4040 0.4577 1.4089 2.6667 1.3246 1.7211 0.6219 1.0030 0.5523 0.3856 0.9005 1.5599 3.4169 0.3906 0.7950 2.8455 1.3146 0.4817 0.8429 0.1367 0.3721 0.7759 1.7164 2.2866 0.7781 0.3366 1.8453 0.9406 0.7425 3.2856 0.7049 2.3460 2.2589 1.0713 0.4181 2.5440 1.1492 1.1287 2.7187 1.0418 0.1149 cytidine 2',3'-cyclic monophosphate 1.7707 2.4650 0.2181 2.1451 0.2181 0.2181 0.2181 1.8529 0.2181 0.2181 1.3731 0.2181 0.2181 0.8686 1.2541 0.2181 0.7192 0.2181 0.2181 0.2181 0.7595 0.2181 0.6977 0.2181 0.2181 0.2181 0.2181 0.9856 0.2181 0.2181 0.2181 1.7470 0.8534 0.7217 0.2181 0.6366 0.2181 0.2181 0.2181 0.4516 0.2181 0.2181 0.6414 0.2181 0.2181 0.6917 7.8193 0.2181 0.4964 1.0691 0.2181 0.2181 0.2181 0.2181 1.1802 0.2181 3.0856 1.1574 0.2181 0.2181 0.3202 0.2181 0.2181 2.2188 0.2181 1.9775 0.2181 0.2181 0.6068 1.0000 0.2181 0.2181 13.3526 0.2181 0.2181 cytosine 2.0348 3.0977 0.6623 4.6280 0.3021 0.9793 1.0848 2.2702 1.2321 0.1930 0.6683 5.0019 1.2287 2.6547 1.2400 1.0952 1.4069 0.1627 0.7982 0.2811 0.3794 0.3557 3.4184 1.0545 1.9659 0.5350 1.2146 0.4849 0.5273 0.9523 0.6064 7.3941 3.4495 0.5497 0.1236 0.3889 2.8200 1.2918 0.6833 0.6684 0.5632 3.5784 0.6057 0.9269 2.5864 1.6631 2.1858 0.2540 1.0000 2.2919 0.7259 2.0180 0.4215 0.1856 1.2225 1.1553 2.4376 2.0193 2.8326 0.5970 2.6036 1.1978 0.4849 3.2514 0.4588 4.4505 0.6979 0.9547 0.3580 1.4009 0.7455 0.3217 1.0233 0.6743 0.2411 daidzein 1.2874 0.2182 0.1307 17.0652 0.4165 0.6188 0.3320 0.2898 0.0844 3.6458 0.1704 71.9816 0.0788 3.3651 0.6211 0.0912 0.1248 0.3042 0.4565 0.1420 0.0712 0.0712 2.4004 8.2126 1.8591 0.0915 0.0712 14.4198 0.5883 0.9994 1.1491 6.2761 3.4292 0.2704 0.0837 0.0712 0.6002 0.5828 1.0006 0.3893 0.5081 3.9551 1.9704 0.2787 5.3667 1.3560 1.2361 1.2302 6.5112 4.1256 0.3122 6.3863 0.1813 0.2808 1.0881 0.0712 0.8971 1.2908 0.1197 0.7886 1.5081 3.9863 2.5905 0.2096 1.5557 12.6502 6.2407 0.8564 2.1299 5.5383 2.5701 4.1782 0.0712 21.6259 0.4797 dehydroisoandrosterone sulfate (DHEA-S) 6.3117 0.1260 3.8414 9.3408 0.0125 0.1894 0.0441 0.7205 0.0165 8.4191 0.0111 6.8765 0.0482 1.6739 2.1862 0.0111 0.0746 0.0111 0.0111 0.0111 4.0393 2.6006 0.0140 0.3623 9.2080 2.9995 1.7706 4.6732 0.5639 0.0111 0.0111 2.4240 0.0111 0.0111 0.0111 1.3296 4.4250 5.0218 0.0446 0.0111 0.0960 0.0147 0.0111 0.0300 4.7168 2.6805 0.1311 0.9037 1.2151 1.0963 0.1081 0.0428 0.0111 0.2833 0.1106 0.0111 0.7001 7.4737 0.2823 0.0111 4.9855 1.1870 0.0111 1.7447 1.7701 7.1749 0.0193 0.8738 0.0111 0.3172 0.0111 2.7350 0.0177 3.9066 0.0456 dehydrolithocholate 0.7483 0.4796 0.0092 0.4955 9.0461 0.5344 0.6931 0.3353 0.4001 1.8193 2.9048 2.0289 1.0013 1.2187 1.3380 2.9651 0.1349 3.7057 1.2918 1.8468 1.2190 3.7771 0.1990 3.0385 0.0071 0.7858 0.4592 0.1624 2.6398 3.9365 1.5748 0.0651 1.1403 4.4589 2.0187 0.9325 0.4349 0.1841 0.8093 4.4237 2.7188 1.4244 0.1820 1.8142 0.1266 0.2126 0.1132 1.4232 0.6226 1.1310 1.7307 0.4282 1.3557 1.1580 0.8252 0.9916 0.4380 0.2999 0.1569 0.5794 0.0253 0.8578 2.4835 0.0029 4.4208 1.1285 1.0000 0.7186 5.5626 1.8330 0.7423 0.6088 1.3054 4.0487 3.2805 delta-tocopherol 0.3640 1.0033 0.7136 1.1756 0.9262 0.9806 2.0943 0.8714 2.1381 1.8721 1.2341 1.5168 0.2817 0.7372 2.9349 2.4182 0.7200 0.8550 1.4800 1.3775 0.7299 0.8260 1.7727 1.7382 0.9161 1.5416 0.8547 0.3926 1.4100 1.5176 1.1376 0.9481 1.5631 1.3011 0.7794 0.9438 0.4009 1.1344 0.7891 1.1162 0.5354 0.8323 0.5951 0.5710 1.5292 0.5555 0.7748 2.3849 0.7535 0.4670 1.0540 1.0000 0.2647 1.5537 1.4439 1.2943 2.4692 0.3943 4.4606 1.0239 0.1915 1.4651 1.4027 0.8473 0.7837 1.4893 1.5364 0.7254 2.2714 0.3010 1.3755 0.9605 0.5014 0.7516 1.0511 deoxycarnitine 2.5135 0.4113 6.6333 0.4215 1.0946 1.0656 1.0000 1.5041 0.8158 6.8407 0.3891 0.4127 0.3175 0.6321 1.1401 0.7191 0.1514 0.2758 0.4984 1.3198 1.2823 1.0007 0.2949 0.8400 0.1703 1.3079 0.1942 3.2685 1.1946 0.6239 0.1776 1.1164 0.1476 0.4885 0.7141 1.2875 1.0954 1.4797 0.5693 0.4955 0.9600 0.4577 0.3049 1.4249 5.8133 0.1186 1.4940 0.7766 1.2698 0.3770 0.4611 1.7836 0.7109 2.9245 0.9961 2.3574 0.4911 3.4608 0.3597 2.2249 3.7948 1.1510 1.5882 5.3558 3.6858 1.1730 1.4894 1.2798 0.7077 0.1363 0.1527 1.2918 1.4411 0.8887 1.1581 deoxycholate 3.3658 0.2693 0.0070 3.5449 3.0174 4.6596 2.3307 0.6388 0.1137 4.4855 4.7572 1.6013 2.8344 0.5947 5.8534 1.4198 0.2270 0.5943 3.2784 0.3796 0.7896 1.7306 1.0000 5.3112 0.0070 3.4991 0.2337 0.9140 0.1867 1.9989 0.0370 5.8455 5.4305 0.2952 2.4260 0.3241 0.7257 1.7670 0.3948 0.4912 1.7145 3.3714 2.0674 0.4258 2.6967 0.5273 0.0070 1.5049 0.4975 1.0584 1.6740 2.9399 0.1494 3.4190 1.0954 0.6133 0.9633 3.0892 0.9926 1.6102 0.5730 0.4454 0.1981 0.0363 0.4518 2.5074 2.0639 0.6538 0.1221 0.0896 1.4754 0.7590 2.9475 0.1169 0.0336 deoxycholic acid sulfate 2124.8215 0.2370 0.1711 443.8188 0.1711 4.9639 0.1711 1.5029 0.2261 2.7205 0.2632 68.1499 0.1711 0.4419 0.1711 1.0000 0.2259 1.2812 1.4627 0.1711 670.5669 0.1711 0.1711 0.1711 0.1711 0.1711 0.1711 0.1711 0.1711 0.6637 0.1711 0.1711 0.1711 0.1711 7.5574 0.1711 0.6784 10.1165 0.1711 0.5236 0.1711 0.1711 0.1711 0.1711 0.1711 0.2259 0.1711 0.1711 0.2284 0.1711 0.1711 0.1711 0.1711 0.1711 0.1711 0.7599 0.1711 0.1711 0.1711 0.1711 0.1711 0.1711 1.9192 0.1711 0.5628 87.7583 0.1711 0.1711 0.1711 0.4880 0.1711 0.1711 0.1711 697.4148 0.1711 diacylglycerol (12:0/18:1, 14:0/16:1, 16:0/14:1) [2]* 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 3.6981 0.1015 0.1015 0.1015 1.3855 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.6145 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 0.1015 diacylglycerol (14:0/18:1, 16:0/16:1) [1]* 0.5211 0.5211 2.1747 1.0455 0.5211 0.5211 0.5211 0.5211 2.9836 0.5211 0.5211 0.5970 24.5049 0.5211 0.5211 0.5211 16.8647 0.5211 0.5211 0.5211 0.5211 1.1594 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.9228 0.9517 0.5211 0.5211 0.5211 2.6159 0.5211 0.9353 0.5211 0.5211 0.5211 0.7622 0.5211 0.5211 0.5211 0.5211 0.5211 0.9416 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.5211 0.7504 0.5211 0.5211 0.5211 0.5211 2.3115 0.5211 0.5211 0.5211 1.0000 0.5211 0.5211 0.5211 0.8343 2.7237 diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])* 0.2874 2.1454 1.0262 1.8516 0.1219 1.6102 0.2794 1.3406 0.9461 0.1798 0.1219 3.0336 0.6672 1.4268 0.5388 0.3249 2.4865 0.1219 2.2419 0.1219 0.1219 2.8742 0.1219 0.1219 0.1710 1.0885 1.0449 1.4480 0.1219 0.1219 0.6325 0.2076 0.1219 0.1219 0.1827 0.5027 2.0662 2.4242 7.3273 0.1219 7.3701 0.6591 7.0786 0.3067 1.0713 0.9952 0.7655 0.1219 0.8685 0.1219 0.8736 1.3903 1.3847 0.7018 0.1219 1.0597 0.1219 0.8874 0.2378 0.3176 4.3435 9.0016 4.1483 0.3978 1.1486 1.0000 0.1796 1.0927 0.1798 3.9781 0.1219 0.7382 0.1242 3.4369 0.3729 diaminopimelate 1.1919 0.1671 0.4457 0.1671 0.2558 0.6287 0.5263 1.5999 2.0040 1.8923 0.4501 0.1671 0.4149 1.0000 0.6218 0.8776 0.1671 2.4892 1.1198 1.2069 0.2026 0.4956 31.5926 2.0144 0.3346 0.1948 0.1671 0.3875 1.4321 1.6891 0.2430 3.5705 0.1671 1.3977 0.1671 0.6599 0.1671 1.2724 0.1671 0.1671 0.4802 1.3574 0.1671 0.1671 0.7814 0.3206 1.2423 3.1350 0.1671 0.1671 0.1671 0.9311 0.1671 2.3280 0.9293 0.1671 1.7420 5.6929 1.1694 1.2445 0.9183 2.1213 2.2229 1.5422 0.5536 1.8859 3.6267 0.7979 1.1611 0.8952 0.8847 0.6298 5.8370 0.4136 0.7483 digalacturonic acid 4.8231 0.2203 0.5448 0.7326 0.2002 0.8793 0.2578 1.1859 0.4510 1.0242 0.2002 0.9672 0.2002 1.1562 0.2002 0.2002 0.2002 1.2719 0.2002 0.2002 0.2113 4.4501 0.2002 0.2002 0.5154 0.2002 0.2002 4.0944 0.2002 1.0000 0.3014 7.7918 0.2002 0.2002 0.5845 0.2002 2.9054 1.2835 1.7189 0.4932 1.6257 0.2002 0.3516 7.4216 0.2473 45.3415 0.9723 5.2243 0.8972 5.6606 1.2091 0.2176 0.9090 6.7734 0.2002 0.2002 1.9339 2.9760 0.2002 0.2002 2.5351 0.6125 0.2002 0.2002 1.3498 0.2002 0.3190 0.2590 0.2002 0.2002 0.2002 0.5409 0.2002 1.6031 0.2002 diglycerol 0.6921 0.3016 0.9527 4.0500 3.9737 1.4782 2.6706 1.8857 1.0717 2.9959 0.0810 0.1811 0.3491 0.4787 0.1137 1.9162 2.6725 0.2672 1.2007 2.3832 2.5216 4.7115 1.7403 3.0935 0.5661 5.4926 0.8965 2.4978 0.3840 0.4930 0.8004 2.0268 1.2315 0.8637 0.3528 2.0936 0.6028 1.7254 0.1634 9.5474 0.1023 0.2423 0.2868 1.1884 3.5197 0.1350 1.1751 0.3545 0.9118 0.4657 0.5427 0.7858 0.1113 0.3190 1.3334 1.6391 10.5037 0.5029 5.3689 0.3806 1.0112 0.9783 1.2803 0.3583 0.8264 0.4935 1.0000 4.4269 2.0274 0.4570 1.9435 1.5855 2.2427 1.4491 0.6087 dihomo-linoleate (20:2n6) 1.2471 1.5570 3.0628 0.4272 1.6269 0.7771 0.2156 0.9690 4.8573 0.8516 2.4702 0.3372 0.8244 0.1599 1.8500 1.3652 1.2484 0.4429 0.5362 1.5873 3.5609 0.9177 0.8298 9.6208 0.4294 1.9032 0.2534 2.0904 1.6366 0.3437 0.9753 2.8703 1.3819 0.4404 3.9120 2.5197 0.4161 1.1578 0.4264 2.0500 0.5431 0.4023 0.2718 1.3413 2.7737 0.4254 0.8056 1.1896 0.6266 0.8230 0.7573 0.6418 1.5027 1.5714 3.0978 3.1396 1.0000 1.4195 1.1177 0.2904 0.5293 1.7998 4.0456 1.3112 0.5769 2.1596 2.4832 1.2514 0.7421 0.9462 0.1719 0.9453 2.4862 0.8400 0.4598 dihomo-linolenate (20:3n3 or n6) 2.3947 0.6202 2.2036 0.7649 0.3742 1.2860 0.1144 0.9256 1.0313 1.3311 2.0286 2.7567 3.8184 0.3137 1.1555 1.6702 0.6772 0.2312 0.3555 0.5300 12.1148 5.0549 0.4096 7.1855 5.2802 3.5064 0.1123 6.3125 0.6208 0.1997 0.4500 3.1693 0.5205 0.5279 2.4392 3.1194 0.3059 3.9152 0.4591 2.9216 1.4360 0.2644 0.7682 0.6797 6.2920 0.1933 0.5853 1.1459 0.7233 1.0000 0.4228 2.3274 0.6631 3.1718 4.4689 3.4332 0.7460 2.8038 0.3488 0.0435 2.2906 1.2743 3.0722 4.3819 0.7367 9.3157 1.5915 0.9003 0.1749 0.9564 0.1174 1.9173 1.9255 0.5763 0.1579 dihydrocaffeate 6.9820 2.0422 0.4448 8.7090 0.1455 0.3127 0.1087 23.9497 0.9236 1.5460 0.0718 7.0593 12.9369 54.1883 0.0718 0.0718 5.8214 0.8482 0.4832 0.0719 0.0718 0.8576 1.9061 4.2517 282.2273 0.9912 0.1962 525.6422 0.0718 0.0718 0.3428 0.7495 0.1126 0.1071 0.1343 0.1496 0.0718 19.7612 1.6282 0.0718 0.0718 0.6334 0.6620 0.0718 11.5061 0.9397 9.7726 1.0088 2.7912 14.7419 0.2494 3.3211 0.1596 0.0718 0.5339 0.2490 0.3963 22.7025 0.1973 0.1761 577.8711 9.5198 1.6986 461.1315 0.0718 7.7295 0.0718 0.3961 0.0718 24.0950 0.0718 0.0718 3.4746 4.5067 0.1936 dihydroferulic acid 0.5270 0.3397 3.9095 5.0673 0.8418 0.6294 1.5063 9.3090 1.8415 1.1037 0.7960 14.1090 14.2865 4.6080 0.2594 1.4680 1.0000 0.2543 0.8641 0.2843 1.2399 6.7803 0.9318 8.1166 7.2215 3.0093 0.5935 4.1240 0.1489 0.4558 0.4363 1.6893 0.6791 0.3579 0.7568 0.4493 0.3302 1.0610 2.2690 0.3165 5.2480 0.6759 2.4247 0.6227 0.5693 0.2594 3.5965 0.4368 0.5523 2.9096 6.2751 0.5868 0.3495 22.0218 0.7767 2.7902 1.0548 2.1312 0.2308 0.2321 1.7053 6.2151 1.8147 13.4792 0.8266 3.0993 6.8189 1.4398 0.1165 0.3262 0.6492 1.7501 0.5644 2.3743 0.5213 dihydroorotate 2.2731 1.2427 0.0450 0.0481 1.9460 0.0630 14.5549 0.0460 2.4946 0.1401 0.0332 2.4035 0.0163 0.0785 0.0163 3.3907 0.2511 1.4204 0.8613 26.0714 1.0489 2.5299 2.1207 10.4404 0.0163 0.4780 0.5051 0.8034 0.0644 4.6441 4.0349 0.0163 2.6860 0.0588 0.0512 0.5812 0.5883 0.0163 0.4887 8.1535 0.0312 1.5837 2.6689 0.1122 0.2169 0.2597 18.7181 48.6359 0.4717 0.3740 0.9998 0.2533 2.0968 2.3686 1.0002 13.5264 3.8829 1.6650 1.9213 11.9007 0.0163 4.5551 1.9065 0.0673 0.0198 0.3894 0.3166 0.1020 4.9865 2.0056 3.4553 0.0626 0.8009 0.2061 5.7797 dimethylarginine (SDMA + ADMA) 5.9232 0.4357 0.9674 4.4179 0.0820 0.5600 1.0390 1.2331 0.8226 1.6786 0.8011 6.5936 0.9664 4.4810 11.7249 0.8912 0.3304 0.1729 0.2129 0.0834 0.6962 5.0297 1.5492 2.7232 13.8603 1.7454 0.7336 7.2081 0.6076 0.1565 0.4953 2.5395 0.3553 0.2415 0.1735 0.0870 1.9664 8.1886 0.4627 0.2964 3.9074 0.5006 0.6228 0.4042 6.6271 0.5800 1.0000 7.8226 4.6567 1.2381 0.3657 1.3006 0.0654 27.9201 6.6536 0.2938 5.9203 6.1023 0.0446 0.1648 8.0942 6.9482 6.0448 5.1302 1.3498 2.9062 0.7391 0.9482 0.2133 3.5589 1.1117 2.0595 2.6649 0.2150 0.1681 dimethylglycine 1.0692 0.6009 1.2007 0.7831 1.0221 1.0638 1.2582 0.8008 2.2924 1.1890 1.4114 0.5137 0.7384 0.7277 1.6205 1.3942 0.9517 1.5128 0.9280 1.5907 1.0810 0.9248 0.7841 1.8443 1.2205 0.8051 0.8570 1.0557 0.7039 1.1465 0.9770 1.3048 0.7588 0.2535 0.9560 0.9796 1.3079 0.8007 1.6026 0.9786 1.2628 0.9773 0.9571 1.1034 0.6898 0.7136 1.7166 13.7659 1.4936 0.5253 1.2420 0.7537 0.8573 15.5387 1.0091 0.4364 0.8600 0.5627 1.7539 0.7994 0.7586 3.7116 2.2696 0.7006 1.4001 1.2113 1.4435 0.6576 0.4923 4.3706 0.2535 1.3805 7.3927 0.9909 0.3684 dimethylmalonic acid 0.7410 0.7812 1.2032 1.2656 0.9350 1.0234 0.8008 0.3045 1.3122 1.4622 0.7841 0.8547 0.3416 1.6006 1.2063 1.8084 0.7307 2.2979 1.8795 1.1288 0.8406 1.6846 1.0877 1.7116 0.7638 1.8762 1.1994 0.3754 0.7180 1.4519 0.9053 1.0940 1.3176 2.7524 1.2691 0.6542 0.5613 0.8057 0.6386 1.0142 0.5298 0.6578 0.6063 1.0000 0.6614 0.3045 1.2278 0.9402 0.7858 0.4784 0.9131 1.4721 0.6865 2.9549 1.2410 0.7417 1.0011 2.0021 1.8153 0.9806 1.3133 1.3022 0.7656 0.5495 0.8716 0.3045 2.7671 1.0246 1.7820 0.4032 1.2021 0.5587 0.9389 0.9694 1.0910 docosadienoate (22:2n6) 0.3757 1.1018 0.4672 0.2501 15.1332 1.8067 0.8289 1.0474 1.9358 0.1507 4.2364 0.0713 0.0747 0.0958 0.5868 4.0430 1.4447 0.5188 1.1994 17.6531 0.4893 0.6275 2.5418 7.3724 0.0808 0.1979 0.7936 2.5717 4.5626 0.9580 6.8731 1.3505 6.6997 2.0965 4.1731 0.2945 0.8540 0.4607 0.4298 0.6664 0.0603 1.4539 0.0456 4.7956 0.7834 2.0031 2.2858 6.5918 0.5429 2.3130 1.0930 0.5886 1.2122 2.5622 4.0472 0.5949 3.7348 0.3569 0.3380 0.7234 0.1584 2.9906 0.7655 0.2061 0.2909 0.2088 5.4082 1.2614 4.7622 0.0271 1.6143 1.0358 4.1481 0.7727 1.0000 docosahexaenoate (DHA; 22:6n3) 4.8086 0.7243 0.9723 0.5609 3.1372 0.6623 0.2042 1.8939 0.9202 1.1002 0.9414 0.7551 6.8389 1.1287 0.6250 1.8324 0.4262 0.2640 0.2411 1.4030 3.8685 0.7516 0.2155 5.1067 7.0368 3.0718 0.3999 14.5137 0.4891 0.3198 1.9687 2.2920 0.5952 1.2979 1.3112 2.4930 0.3611 2.9434 0.1801 3.1785 0.9912 0.2681 1.0609 0.6827 8.1591 0.1902 1.3024 1.4249 0.7936 0.7826 0.8512 4.7963 0.2577 2.3450 6.0328 3.8251 2.3024 2.5525 1.1649 0.1291 5.1028 0.1995 1.0000 2.1606 1.4547 3.5990 0.8066 0.3613 0.5199 4.4858 0.2518 0.8989 1.0534 0.3737 0.4127 docosapentaenoate (n3 DPA; 22:5n3) 1.6140 1.2240 2.7368 0.5136 0.8887 0.5380 0.1514 0.8242 1.5494 2.1703 0.8437 1.5064 2.0971 0.3302 1.3472 1.2423 1.0000 0.2478 0.1529 0.6575 10.2991 3.0811 0.2638 9.1012 12.2403 5.5594 0.1353 8.2774 0.4307 0.2137 0.9528 2.5355 0.4573 0.5760 1.5528 5.4311 0.2217 3.2783 0.1136 1.3454 2.1156 0.2454 0.6463 0.5400 8.4355 0.1782 0.2226 1.7707 0.7828 0.3998 0.2887 1.5402 0.1313 1.2015 8.7127 6.2687 1.9275 3.2080 0.4005 0.1053 5.2491 0.2625 1.3717 4.1865 0.5601 8.7928 3.0028 0.3569 0.4337 3.3310 0.1007 1.5221 1.1205 0.2734 0.2196 docosapentaenoate (n6 DPA; 22:5n6) 3.1391 0.0485 1.2833 0.3582 0.2417 0.7039 0.3513 1.7371 0.1481 1.2600 0.0485 0.6019 1.7417 0.4272 1.5831 0.8147 0.0485 0.0485 0.0485 0.5437 2.7774 0.0485 0.5556 3.8358 4.2350 4.2319 0.1303 4.0191 0.0485 0.0485 0.4510 2.4108 1.2308 0.1888 2.1885 0.8860 0.6767 2.0958 0.0527 13.7763 0.6184 0.0485 1.2829 0.3493 8.5529 0.3754 0.0485 1.1973 0.5299 0.5221 0.1455 3.8774 0.0485 1.6018 7.6899 3.1774 1.0302 2.0101 4.5169 0.0485 0.9698 0.1184 2.9127 5.6774 0.6943 6.9786 0.3843 0.4935 0.0485 0.0485 0.0485 0.5562 1.7899 0.3658 0.0485 dodecanedioate 0.7527 1.7795 1.3573 1.5716 0.6735 0.8450 3.5966 1.5017 1.4572 0.4295 0.3805 0.9934 0.9191 1.1093 0.8244 1.3356 1.1375 1.5269 1.5359 2.0795 0.5940 1.6695 0.5301 1.2915 0.4542 0.6203 0.9997 3.4902 0.9102 3.7154 0.2647 0.8681 0.2349 15.7284 1.0391 0.5129 0.7233 0.5715 1.2708 1.5961 1.5411 1.7655 0.6930 0.7455 0.5036 0.7130 1.2408 0.6183 0.6671 0.6347 2.9885 0.9710 1.5455 6.0482 1.4791 0.6112 0.5211 0.8957 0.6976 1.1759 0.5226 1.0000 0.6099 0.6094 0.8633 1.3129 1.6556 1.0513 0.4590 3.5128 1.2855 1.4703 1.9007 1.9533 2.3034 D-urobilin 6.1913 0.1693 6.4556 1.9783 7.4289 0.9430 1.5316 0.8963 1.0372 7.4396 1.3745 3.3009 0.6618 3.8887 0.2209 0.5478 0.1752 0.2848 0.4964 0.1137 0.2586 3.4386 0.3017 0.8153 4.9089 2.2240 0.4920 9.7771 0.7205 0.6375 0.2729 12.8197 0.1957 0.6073 0.2585 5.4024 0.7249 4.4432 0.2795 0.7754 0.8445 0.2557 1.5997 3.0767 3.7700 0.4732 1.3980 2.6800 0.2214 5.7507 0.3963 1.8148 0.1562 2.2736 0.6486 4.8110 0.1416 19.0833 1.8755 15.8741 8.2278 1.0000 0.4838 7.2639 0.4937 11.3445 0.8438 0.6157 1.1002 1.9408 1.4925 0.4685 1.7324 3.1911 0.3814 ectoine 1.5747 0.7052 0.5200 2.9745 0.4753 1.1710 1.2212 0.5226 3.1435 5.7869 0.9303 1.0000 0.4196 1.0520 3.6921 0.9120 1.3432 4.4113 1.3771 0.3949 1.9866 0.7300 1.4586 3.2897 0.5027 0.4963 0.5333 1.1047 2.9165 0.8882 2.3038 1.6596 0.2787 0.6546 1.0062 3.0850 1.0186 0.7635 0.7216 0.9520 1.5473 0.4657 0.6435 1.1883 0.6023 0.5363 0.9020 4.5983 1.0028 0.4355 4.9051 0.7831 2.6785 1.3749 3.1709 0.5477 1.0854 0.6638 0.4448 0.8287 0.8791 1.7237 2.2219 0.4144 1.9868 0.5761 0.2970 0.5403 0.4646 5.3407 3.0135 1.7175 33.3656 0.7024 0.6434 eicosapentaenoate (EPA; 20:5n3) 2.8733 0.7714 0.5502 0.6144 2.4830 0.9952 0.2616 1.2650 1.2529 0.5046 0.8420 1.3617 4.9185 1.6611 0.2238 1.7992 1.0000 0.1812 0.2574 1.2577 1.9364 1.5884 0.3575 4.0692 1.5019 1.4531 0.1642 7.3518 0.4545 0.2779 1.9986 1.1513 0.4992 0.5740 0.7295 0.5793 0.2196 3.2008 0.0691 1.6825 1.9853 0.5356 0.9314 0.6636 1.9346 0.1264 0.8228 2.0901 0.6125 0.7921 1.0307 3.1295 0.0691 1.3368 5.7277 2.8783 2.5955 2.1563 0.2105 0.0691 3.3376 0.0691 0.0691 2.1611 1.0253 2.9757 2.0798 0.5653 0.4599 3.8376 0.1852 0.8937 0.8976 0.4378 0.2753 eicosenoate (20:1) 0.9888 1.8082 1.0248 0.7214 0.8769 0.3962 0.2781 0.6759 2.2345 0.3021 2.5285 0.4167 0.7122 0.2594 1.2481 1.0552 1.4239 1.6279 0.4622 1.3166 0.5247 1.6216 0.6078 3.9708 0.2162 0.3664 0.4493 4.1294 1.6137 1.3885 0.7094 0.7096 1.2437 0.6910 1.2529 1.1134 0.9511 0.9160 0.5606 0.6427 0.1179 0.4941 0.5041 1.0754 1.5825 1.1851 1.4627 0.7272 0.3994 1.5053 1.2884 0.3157 3.9971 1.0000 1.7360 0.7829 1.4037 1.8960 0.7115 2.7766 0.3861 3.5622 1.0125 1.0273 0.4378 1.1309 1.5676 0.7685 1.5754 0.9563 0.4709 1.3000 0.9590 1.2566 1.4221 eicosenoylcarnitine (C20:1)* 1.1881 0.2941 2.8379 3.1389 0.7511 2.9157 2.3405 0.3791 0.5236 1.7750 1.4694 1.0000 0.8605 0.4230 3.1757 1.4001 0.6538 0.2440 2.2439 0.7001 1.2399 1.3234 1.0231 7.9266 1.6132 2.6695 0.1798 2.7333 0.3659 0.3914 0.4118 4.7217 10.1594 0.9954 3.8504 0.5477 0.4675 1.1492 0.1844 1.9743 1.1554 0.7047 0.6850 0.6135 4.8208 0.3049 0.2915 0.8108 2.5046 1.1717 2.4250 1.0315 0.4107 0.4881 2.2394 0.6940 4.0412 2.2615 0.3081 0.4451 0.9763 0.2500 0.5144 2.0663 0.9964 1.0317 3.8746 1.7749 0.4130 1.4493 0.2206 0.2202 1.4136 0.2909 0.2709 enterodiol 0.0923 0.0809 0.3456 1.0071 0.0322 0.0322 0.0322 0.8874 0.0322 0.0322 0.0322 3.3121 0.0322 3.3450 0.0322 0.0322 0.0322 0.0322 0.0322 0.0322 0.0322 9.1439 0.0322 0.0534 0.0322 0.0322 0.0322 0.0322 0.0322 0.0322 0.0322 1.1364 0.0322 0.0322 0.0322 0.0322 0.4582 0.1857 0.1387 0.0322 0.0322 0.0322 0.1738 0.0322 1.0415 0.6032 0.0322 0.0322 3.0023 1.4016 0.0322 1.9289 1.4789 1.9107 0.0322 1.8953 0.1874 1.4455 0.0322 0.0322 0.1062 24.3221 0.0322 0.3456 0.0322 45.1335 0.0322 0.0322 0.0322 0.0322 0.0322 1.0000 0.2104 0.0322 0.0322 enterolactone 0.0705 6.0470 2.3019 6.1403 0.6870 3.6572 1.0978 0.3419 0.9539 0.7584 1.0693 1.8014 0.8094 1.8940 1.8702 1.4151 1.0347 0.3881 1.6873 1.0399 0.4140 0.1730 0.8835 2.6952 0.0088 0.8214 0.8488 0.0246 0.1461 1.0000 0.8661 0.3512 9.2311 1.2999 0.4047 0.3041 1.2728 0.3481 8.0188 0.5793 0.9120 2.2336 7.3950 2.1555 0.4900 0.7687 0.4866 0.9336 10.0864 1.8268 1.4074 2.5192 34.5996 1.1910 6.7140 0.5515 14.0231 0.5537 1.9835 1.7177 0.0084 10.6857 2.7495 0.0105 0.4059 0.1929 1.7616 0.3709 0.2989 1.5727 2.4492 1.2145 0.6291 0.4680 0.1712 epiandrosterone sulfate 2.5138 0.1280 0.3429 4.7959 0.1280 0.2001 0.1280 0.1280 0.1280 10.0841 0.1280 7.8940 0.1280 0.1280 0.5124 0.1280 0.1280 0.1280 0.1280 0.1280 3.8477 2.5040 0.1280 0.1280 11.0084 0.4670 1.1243 5.7408 0.1894 0.1280 0.1280 0.1280 0.2453 1.2979 0.3809 0.8942 4.1943 6.1403 0.1606 0.1280 0.9199 0.4331 0.1280 1.0990 1.4717 0.6030 0.1280 0.5526 0.1280 0.4071 0.1280 0.1280 0.8492 0.9537 0.1280 0.1280 0.1941 6.5171 0.1280 0.2512 12.5425 0.9089 0.1280 2.4133 0.7610 4.5364 0.1280 0.6213 5.3042 0.1280 3.1340 1.0463 0.1280 2.2133 0.1280 ergosterol 12.5561 0.1791 0.9781 3.8793 0.2098 3.0378 0.8825 0.4808 1.8876 0.5208 1.7391 0.1879 3.7997 7.0223 0.1791 13.8133 0.4495 0.1791 6.4104 0.7578 0.2173 3.8716 0.1791 3.9650 1.2634 1.4976 1.4746 2.0534 0.7555 0.6437 1.6843 0.1791 0.1791 18.3780 1.9678 0.8297 1.8892 0.3815 0.6573 0.6832 1.0000 1.2690 3.7154 0.5658 0.8881 0.6318 3.2364 0.6941 0.5977 0.8855 0.7908 0.5698 0.1791 0.7212 1.7824 1.4250 0.4013 1.4925 2.7597 0.1791 47.0540 0.7089 0.7966 0.5061 5.0328 2.0821 1.4615 3.8879 0.5048 0.1791 0.9471 0.7219 1.2909 11.0121 0.5721 erucate (22:1n9) 0.7221 0.8044 4.8367 0.3115 2.7953 0.2880 0.2288 0.6228 2.3964 0.2947 1.1423 0.3492 0.2988 1.3063 1.6057 1.4433 0.8898 0.8634 0.5886 2.1443 0.3410 1.6484 1.0196 30.9601 0.1800 0.2986 0.3487 13.4080 0.9870 0.5875 5.5620 0.6826 1.1015 0.3633 1.4210 0.8195 0.7714 1.1997 0.4440 2.0636 0.4320 0.3120 0.1586 1.0000 7.0588 11.3490 3.2981 1.0959 0.7512 5.6216 0.9118 0.7495 1.2767 1.2731 2.0452 1.8459 9.4041 1.0141 0.8642 1.5264 0.4156 47.9911 1.2055 0.4410 0.2334 0.8791 1.1993 0.5841 1.3938 1.0866 0.4240 3.1679 0.4694 1.0506 1.7045 erythritol 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.8404 0.4696 0.6717 0.1850 7.0435 0.1850 0.1850 1.3105 2.8952 0.1850 1.0000 0.1850 1.9071 1.4257 0.9807 6.3903 33.5158 0.8883 0.5456 0.1850 0.5986 0.1850 0.1850 2.1336 0.1850 0.1850 0.1850 1.9618 0.2601 0.1850 0.1850 0.9701 0.9533 0.1850 0.5352 1.2634 0.1850 0.1850 1.7685 16.7634 1.4908 0.7325 0.8390 0.1850 0.1850 16.9516 0.1850 1.0805 0.1850 0.1850 0.2534 0.1850 0.1850 10.2361 6.4660 0.1850 0.1850 0.7783 0.1850 2.5845 0.1850 0.4100 0.1850 0.1850 0.4295 0.1850 0.1850 erythronate* 2.5252 0.5178 1.6947 2.3696 0.4067 0.5907 0.3256 3.7065 2.0162 1.0390 0.8725 1.7037 2.5584 0.8924 0.5884 0.4739 1.1199 0.5200 0.3370 0.3385 0.7803 1.0089 1.0351 2.8455 3.1050 0.5700 0.5388 3.3745 0.5855 0.9382 0.2928 2.5424 0.4294 0.7595 0.3012 0.5197 1.0270 1.8255 1.2889 1.2574 2.7466 0.6427 0.6474 0.5168 2.9433 0.2974 1.8505 5.9698 0.9536 4.4460 3.5733 0.5951 0.4159 10.5465 0.5426 0.8562 0.6675 3.0700 0.4745 0.4903 1.1826 10.7294 7.8921 1.8052 0.8602 1.8210 1.3386 1.0000 0.5677 3.9579 0.6885 1.4720 2.9793 1.4723 0.5137 erythrose 1.4555 0.4580 1.2291 1.8100 0.3516 3.0988 1.0528 4.7423 1.0701 1.6475 1.6804 1.5476 1.0623 1.0166 0.5060 1.4390 0.2579 0.4799 2.1942 1.0000 0.1706 0.3538 1.2766 3.9705 1.3149 1.1818 0.4212 0.7525 0.6067 1.7460 0.2831 1.4276 1.0246 0.9211 0.1989 0.7198 0.5950 2.5322 1.0965 0.6498 1.3014 1.7561 0.2924 0.1706 0.8178 0.5582 1.5105 1.5907 0.1706 0.1706 0.4270 2.1585 0.2901 7.8230 0.6557 0.2561 0.6338 1.6316 0.1706 0.5331 1.7906 0.5866 0.2662 3.1332 0.9142 1.4673 3.9997 0.5978 0.4087 0.5398 0.4417 0.4977 6.6894 0.7193 0.1854 ethylmalonate 0.6783 0.7645 0.9889 1.0588 0.0709 0.6027 1.5443 1.1158 1.5499 1.6459 0.8684 1.1753 0.3971 0.7755 1.5032 2.2771 0.9182 0.2709 2.6805 1.4985 0.4726 1.3905 0.6663 0.4636 0.1327 0.8869 0.3738 0.6255 0.9353 1.6908 0.1931 1.5178 1.3104 0.5345 1.8292 1.2116 1.6536 0.3195 1.4972 0.8653 0.7644 0.8903 0.7548 2.5526 0.3894 0.5656 4.3653 3.7890 0.5448 0.4576 2.9543 0.7705 0.4337 9.5897 1.6055 1.0999 2.0553 1.0000 1.9609 2.6455 0.5678 4.4968 2.9893 0.3648 1.2916 0.9201 1.3675 1.4680 0.2820 1.4813 0.9758 2.0755 0.8901 1.1667 1.8484 ferulate 4.1963 0.8938 2.7057 10.8869 0.1139 1.4185 1.3935 64.2217 1.8600 0.4053 0.2760 4.8606 2.9753 5.6192 0.6177 0.8850 0.6373 0.4891 0.6415 0.1909 0.2502 3.2193 0.2980 1.3228 7.6400 2.2810 1.4165 0.8591 0.1350 0.5092 0.3601 7.0812 1.7855 0.7561 0.2951 0.1309 0.7558 6.0344 5.8381 0.4278 0.9898 2.6525 1.1641 0.2101 4.0038 0.6846 4.0642 1.0000 0.2559 2.5887 2.9050 2.7874 2.5055 0.8204 1.5218 1.6501 0.4974 29.0396 0.4792 0.1948 2.7961 6.5949 0.9091 3.5980 0.5528 4.9619 6.8953 0.3442 0.6361 0.6489 0.5394 0.5607 0.8520 4.7950 2.6336 flavin mononucleotide (FMN) 0.3649 1.9631 1.4359 0.5460 0.8718 0.1591 0.9337 1.1670 0.3852 0.1591 0.1591 0.5582 0.1591 1.0411 1.1989 1.0061 0.9059 1.4511 0.1591 0.6148 0.1591 0.1591 1.0380 0.7704 0.1767 1.4574 2.9718 0.6321 0.1591 0.9939 0.7174 0.5577 1.2312 0.1591 0.1591 0.1591 1.5880 0.1591 1.4551 0.1591 0.1591 1.2371 1.8371 0.1591 0.4176 1.4761 0.8817 1.0563 0.4231 0.2739 0.2385 0.5377 2.5269 0.1591 1.4208 0.1591 1.3903 0.8510 1.0424 3.2135 0.1591 3.2379 0.1591 0.3693 0.1591 0.4375 0.8530 0.1591 0.4514 0.1591 2.6452 0.1591 1.1463 0.1591 1.0329 formiminoglutamate 0.3847 0.4192 1.7909 0.2839 1.7741 0.3733 0.4658 0.0957 2.7041 1.5391 10.8023 2.7194 4.0944 0.7504 1.3350 1.3518 1.5973 0.3984 2.0779 1.8482 2.4124 2.0336 0.4751 11.5322 0.1485 0.9512 0.4068 0.5280 6.0721 2.8119 1.1630 0.0344 1.4215 1.1241 1.9308 0.4241 1.4382 0.1642 0.3730 7.0432 4.8289 0.9008 0.4782 3.8466 0.4841 0.0738 0.7113 10.9567 1.7508 0.3229 2.0463 0.5248 0.7574 14.6796 0.6509 0.8916 0.7737 0.0672 2.1371 0.1898 0.0209 0.9527 2.1727 0.2094 1.0000 0.3844 5.6381 3.1267 2.7439 3.9234 0.9769 3.5364 0.7675 3.5745 0.8242 fructose 0.9723 0.8664 1.7578 2.3141 0.2741 2.2788 0.6089 2.9468 2.4142 0.4814 1.0261 2.5792 3.8220 1.0000 0.1547 0.4287 1.1765 0.3903 1.2359 0.3105 3.6633 2.6139 0.4810 3.8066 6.8219 2.1565 4.2797 1.9678 0.2848 0.5725 0.3908 0.8432 0.4128 0.3142 0.3398 1.3158 0.6086 1.1523 1.1685 1.1523 0.9079 0.7770 1.5308 0.4258 0.9933 2.5066 1.6171 1.8664 3.8167 2.6505 1.0755 1.4312 0.3496 4.9288 0.6849 0.5321 0.9809 1.4528 0.3331 0.2400 0.8340 0.5732 0.5084 1.5166 0.3128 1.7307 1.8499 2.0129 0.2524 0.6000 0.3471 1.6978 2.1107 0.4132 0.1204 fucitol 1.0020 0.2549 0.2549 0.2549 0.2549 0.2549 0.2549 1.2965 0.2549 0.7504 0.2549 0.2549 0.5858 0.2549 0.2549 0.2549 0.6799 0.2549 0.2549 0.2623 0.2549 0.2549 0.3389 0.7129 2.1144 0.2549 0.2549 4.6741 0.2549 0.2549 0.2549 0.2549 0.2549 0.2549 0.2549 0.2549 0.2549 0.6098 0.2549 0.2549 0.2549 0.2549 0.2549 0.2549 1.2688 0.2549 0.5999 3.9683 0.6952 1.7068 0.6182 0.2549 0.2549 1.9478 0.5173 1.0886 0.2549 1.1647 1.5008 0.2549 1.5415 2.2136 2.1062 0.5398 0.2549 0.6641 0.2549 0.2549 0.2549 1.0248 0.9980 0.2549 0.2549 0.2549 0.2549 fucose 2.7508 0.7531 1.2075 1.7967 0.6741 1.7163 0.8519 5.9411 0.9385 1.0867 0.6299 2.2326 0.8011 1.2834 0.4595 1.2787 0.7329 1.1772 1.3308 0.8366 1.0847 0.9997 0.3573 1.7853 0.2997 0.9705 0.7885 2.1144 0.8457 1.1613 0.3806 0.8291 0.8591 0.8393 0.3266 1.0945 1.2744 2.4665 1.3372 1.1472 1.2697 1.3010 0.9954 0.6832 1.3198 0.6779 1.2476 0.2918 1.0395 1.5424 1.6756 2.3348 0.6414 1.8327 0.8515 1.2441 1.0000 0.9715 0.6184 0.7640 0.7443 1.3307 0.8159 2.3688 0.2211 1.4902 1.6278 0.9077 0.7335 1.5336 0.4516 0.3859 2.3989 0.8159 1.0723 fumarate 2.4703 0.3914 4.2913 1.2713 0.9480 1.8607 0.2458 1.2050 2.1835 1.0023 1.2767 0.5670 0.8030 3.3077 1.2640 1.8987 0.1789 1.0000 1.9854 1.6108 2.1329 0.6303 0.3715 1.0455 1.4106 0.6443 1.0770 0.7583 1.3818 2.4286 0.6890 0.8088 0.4462 0.8520 1.8240 2.4636 0.7626 1.7450 0.2851 1.4240 0.6885 0.7129 0.6010 1.3959 1.1293 0.6650 0.4960 2.7683 0.5798 0.6900 1.0048 1.8494 0.2917 0.4861 0.6853 0.6745 0.4596 0.8670 1.4759 0.4413 0.2952 2.1084 1.4660 1.7070 0.4940 1.3602 2.2584 2.7876 0.7797 2.9795 1.4106 0.9755 0.7274 0.8909 0.6500 gabapentin 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 galactitol (dulcitol) 0.5218 0.3784 0.1295 1.3853 0.5891 0.2564 0.3710 2.1572 0.7368 0.1295 0.4758 1.4781 0.1295 1.8359 0.1295 1.1754 2.6977 0.8877 1.0000 0.2708 0.5853 0.5603 2.0592 1.4637 20.5154 1.6663 1.0671 1.4808 0.3393 0.7748 1.2858 2.5630 0.3741 0.6383 0.1295 0.6342 0.9017 0.9088 1.1904 0.4957 0.1295 0.3423 0.9882 5.9302 0.6936 1.0772 1.5552 4.8070 0.8488 1.3296 0.5938 0.9985 0.5765 3.5509 1.0561 1.7020 1.7085 1.4875 0.7541 1.2428 3.1820 5.6125 2.4413 2.4698 0.8028 1.5273 0.5280 1.0697 0.5147 1.1345 0.7693 0.9871 2.0133 0.6350 0.1295 galactonate 1.0000 1.4045 1.0687 1.2650 0.0659 0.4160 0.2008 24.3815 0.3863 2.0033 0.1952 7.0967 1.5051 0.3834 0.2816 0.2250 1.0981 0.8291 0.1542 0.2343 0.2043 1.5800 1.5050 0.8184 10.5317 0.3242 5.2855 11.2534 0.2454 0.2172 0.6245 10.4021 0.1713 1.4113 0.0659 0.8549 0.7504 0.7334 0.7561 0.3952 0.9953 0.3280 0.7092 0.6403 0.5609 9.6263 4.7885 7.2581 2.8286 7.2618 6.8749 0.2030 2.5176 7.4716 1.3095 1.6924 2.1200 3.8166 0.2438 0.4390 90.5550 11.7670 10.9731 7.6994 0.4602 1.7509 1.2591 0.0659 0.1736 6.6853 1.3256 1.4941 0.5353 0.5027 0.5134 galactosylglycerol* 1.0053 0.3869 1.7896 1.7139 0.0550 0.5185 0.1783 3.3947 4.8692 0.0550 0.3251 3.4052 4.4199 1.2191 0.1522 0.1235 1.1480 0.0550 0.2908 0.0550 0.5093 3.2841 1.5932 6.0410 0.2071 1.1050 0.1253 3.9853 0.2034 0.0550 0.0550 1.8101 0.0550 0.0550 0.0550 0.5600 0.1582 1.0354 0.3714 0.4558 1.2366 5.1820 3.5647 0.0917 0.4672 0.9359 0.9947 0.7485 1.0482 8.0482 1.0085 0.0550 0.1117 7.2067 0.3448 0.0550 0.4860 4.6196 0.0550 0.1264 0.0550 1.0646 0.1159 2.0873 0.4217 1.7357 0.6229 0.7885 0.0550 0.8410 0.0550 3.2334 1.5660 1.3329 0.0550 galacturonate 16.8848 1.2464 1.7410 7.1087 0.2726 0.0950 0.3762 21.8298 3.0554 0.9922 0.4883 8.6588 1.2634 1.2683 0.2705 0.7003 0.5610 1.2044 0.4348 0.2231 0.1325 0.8272 1.0078 0.6690 2.9096 0.3312 0.8265 18.0323 0.2911 0.5210 0.3096 5.3331 0.2758 0.2022 0.7160 0.4502 4.5879 6.8434 4.4334 0.8078 6.0046 1.3040 4.5094 1.0612 0.5192 13.0206 2.2846 1.5705 0.8379 3.3840 2.9776 0.0365 0.8532 16.8268 0.5562 0.4109 7.9052 4.5618 0.0815 1.3453 5.5484 0.5683 0.3039 5.5081 2.2043 5.0552 0.8775 0.5932 0.0973 1.0568 0.3141 0.0365 8.9347 4.0777 0.1078 gamma-aminobutyrate (GABA) 5.9951 1.0800 0.3127 2.5427 0.2815 0.4092 0.8504 2.6440 0.5334 2.5584 1.8933 1.1283 0.4789 1.3767 0.5923 0.6525 1.8255 0.4360 1.7373 0.4809 0.4158 0.4073 8.2956 2.2335 1.7402 0.5248 6.1554 2.7410 0.2752 0.6670 0.4165 4.8388 0.7578 0.9042 0.4417 0.5212 1.0020 11.0494 0.6505 0.3118 0.4679 1.8869 0.4657 1.0000 4.5204 0.8389 1.7733 1.0130 0.7263 1.5252 1.2913 1.2581 0.5468 2.2762 1.1062 0.5364 1.5671 3.8415 1.8133 1.9735 6.0920 3.3974 0.7973 2.5308 0.3288 2.3532 1.0208 0.8108 0.2937 0.5192 0.5142 0.5626 1.4107 0.5393 0.4530 gamma-CEHC 0.8707 0.2471 0.2471 1.0908 0.2471 0.6013 0.4367 4.0835 0.3339 2.1104 0.4629 11.0874 0.3731 0.2471 0.6345 0.2471 0.6713 0.8109 0.2471 0.2471 0.2471 2.2954 1.1482 0.9080 3.3641 0.4836 0.2471 4.1082 0.2471 0.2471 0.2471 10.9866 0.8108 0.2471 0.2471 0.2471 0.7763 0.3208 0.6417 0.9038 0.2471 0.4768 0.2471 0.2471 2.2237 0.2471 1.2558 6.1030 0.2471 2.5643 2.1655 1.0000 0.2471 9.2231 0.4424 0.2471 0.2471 1.3770 0.4827 0.2471 0.6604 1.8997 3.5381 0.2471 1.3281 2.5273 1.3953 0.2471 0.2471 0.6707 0.2474 0.2471 2.0140 2.2514 0.2471 gamma-glutamylalanine 1.6078 0.3969 0.5110 0.8682 1.0357 0.2270 1.0562 0.7699 1.6716 0.6921 4.8922 1.0956 1.7213 1.0255 0.6088 1.0000 0.7807 0.4705 1.4162 1.3639 2.8549 1.1403 1.6256 8.0964 0.5734 0.8030 0.9116 0.4387 3.5796 0.8837 0.8664 1.1527 0.3376 0.6768 0.5302 0.5409 1.9932 0.5902 0.6637 1.9374 1.7041 0.6963 0.4678 1.8415 0.8297 0.4822 1.1438 5.5325 1.0331 1.4394 1.3855 0.3448 0.7606 8.8930 0.6039 0.9522 0.7100 0.5494 0.8454 0.4892 0.2143 1.0884 1.1174 0.4411 2.0418 1.2159 3.2516 1.7531 0.8033 1.5846 1.2989 1.5982 4.3369 1.1558 0.6511 gamma-glutamyl-alpha-lysine 1.0737 0.4807 0.4277 1.1814 0.5234 0.8969 0.9320 0.9054 1.4713 0.9698 2.5343 1.2683 1.9691 1.5796 0.2835 1.3232 0.6537 0.5570 0.7419 1.1741 2.5239 1.0654 0.5958 2.1185 2.5162 0.6235 0.5615 0.8295 2.0965 0.8682 1.4513 0.2777 0.0922 0.6192 0.7615 0.8280 2.8441 0.9894 0.7227 1.8394 2.0470 0.4296 0.8005 1.7492 0.6294 0.3490 0.7440 4.7376 1.0437 1.1689 1.4567 0.8658 0.6170 5.2565 0.5174 1.2170 1.0265 1.2573 0.4558 1.0106 0.0922 1.1838 1.0324 0.4067 1.8990 0.8943 1.0341 2.0754 0.2438 1.3874 1.3462 1.4214 1.6936 0.7512 0.4446 gamma-glutamyl-epsilon-lysine 1.3673 0.1966 0.0768 1.0000 0.4221 0.3586 0.7803 0.4598 0.6865 1.8707 4.4748 1.6426 1.9790 1.3473 0.1595 1.3722 0.6001 0.4668 0.8367 0.6700 3.6268 1.2510 0.8486 4.0478 45.3373 0.9616 0.1727 0.9311 2.4046 2.3143 0.9244 1.0924 0.0768 0.1059 0.6519 0.8497 2.7917 0.9339 0.0768 3.6296 2.0007 0.3261 0.8839 1.8857 1.2020 0.1408 0.2227 9.2502 1.4872 0.6155 1.4596 0.5366 0.1773 15.4644 0.2854 1.8942 1.1652 1.5529 0.1056 1.1884 1.2276 0.0768 1.8554 0.4939 2.6938 0.7428 0.6320 1.8549 0.0768 2.6979 1.6089 1.2214 0.7396 1.2762 0.3986 gamma-glutamylglutamate 0.6281 1.0932 1.6299 0.4232 0.7189 0.4874 0.9701 0.8796 3.8231 0.6944 0.4802 0.6798 0.3435 1.3389 1.1029 0.8502 0.3608 0.9940 0.1762 1.8069 1.3752 1.1952 1.0000 4.1490 0.1762 0.9658 1.6598 0.3112 1.6692 1.7236 3.7617 0.4413 0.1762 0.7241 0.1947 0.6756 2.1191 0.2704 0.6139 2.3217 0.9708 0.8825 0.5183 3.0771 1.0446 1.2012 1.3927 4.2584 2.2471 2.2128 2.0612 0.6627 0.8522 5.4049 0.7354 1.7771 0.7095 1.7634 0.8302 1.4926 0.4236 1.8626 1.4279 0.5205 1.5085 0.4362 2.1987 0.7940 0.6939 1.3178 1.7421 1.2482 2.8715 1.0618 0.8825 gamma-glutamylglutamine 1.6574 0.6323 0.1320 0.7913 0.2092 0.4951 0.1320 1.0182 1.8617 0.1320 0.8462 0.1320 1.1635 1.2431 0.6727 0.1320 0.1320 0.1320 0.4492 2.3951 0.7567 1.1370 0.1320 0.1320 0.1320 0.1320 0.7566 0.8684 1.6921 0.9663 1.5345 0.1320 0.1320 0.1320 0.1320 0.6534 1.1069 0.8936 0.1320 0.1320 1.5107 0.4232 0.2612 0.1320 2.0603 0.5355 0.6949 1.5149 0.1320 1.0062 0.3444 0.1320 1.0609 4.1935 0.1320 0.1320 0.1320 0.1320 0.1320 0.1320 0.3639 0.9938 2.7508 1.1968 3.0466 1.4768 0.1320 0.1320 0.6428 3.1461 0.1320 0.5377 2.3330 1.0902 0.1320 gamma-glutamylglycine 0.8088 0.3073 0.4030 0.5648 0.8555 0.1984 0.7839 0.4471 1.7171 0.5482 3.0139 0.8128 1.8057 10.3657 0.4901 1.3708 0.5929 0.9245 1.3209 1.6084 2.4451 1.2303 1.9212 15.1136 0.4200 0.7522 1.1137 0.8459 1.6467 1.1814 1.2884 1.2877 0.1998 0.7144 0.6386 0.6387 2.4154 0.4145 0.7105 2.8817 1.2107 0.2768 0.3563 1.6813 0.5462 0.1991 1.3897 10.2367 1.0000 0.9188 1.3075 0.1984 0.5526 11.1298 0.1984 1.1883 0.5439 0.3973 0.6153 0.6988 1.4390 2.1304 2.0924 0.5809 1.6694 1.0448 2.4188 1.6557 0.5320 2.2885 1.3314 1.6315 4.4396 0.9565 0.2785 gamma-glutamylhistidine 2.7558 0.4274 5.2814 1.0975 0.1786 0.1786 1.1474 1.1473 0.4372 5.3590 0.1786 0.9783 0.1786 1.1647 3.9932 0.8900 0.1786 0.8194 0.7415 0.8426 0.3421 4.5244 1.8342 1.8299 1.5680 5.4872 0.9145 0.8438 0.1786 0.1786 0.5024 8.0759 0.1786 0.1786 0.8224 0.2472 1.9307 1.0000 0.6500 0.5753 0.3206 0.1786 0.3003 0.1786 5.7317 0.1786 0.6632 0.1786 0.1786 0.9919 0.1786 0.1786 0.1786 0.1786 0.1786 1.0684 0.3664 8.0327 0.1786 1.7414 0.1786 0.9548 1.8400 2.8562 1.7302 3.1168 0.2510 2.2182 0.1786 0.1786 0.5454 0.2246 1.4648 0.1786 0.1786 gamma-glutamylisoleucine* 0.9551 0.2722 0.4472 0.8372 1.2357 0.5201 1.0009 0.2675 1.9810 0.2547 6.5033 0.8914 4.1588 0.7786 0.4582 1.5249 1.5222 0.0701 2.4713 1.6643 3.2839 1.5253 1.8530 12.9268 0.2723 0.5223 1.7767 0.4207 3.8271 0.9694 0.8798 0.4164 0.4917 0.6761 1.1791 0.7915 2.5960 0.8492 0.9559 3.1540 1.5336 0.5736 0.3300 2.7786 2.0438 0.2599 1.3198 12.2140 0.5478 0.9267 2.1775 0.4144 0.7549 12.5968 0.3535 0.9991 0.5301 0.2868 1.1631 0.5963 0.0701 0.7062 1.3666 0.2093 1.4758 1.2534 4.0515 2.2438 1.3940 3.4268 1.7074 2.0152 5.1257 2.2629 0.4487 gamma-glutamylleucine 2.0025 0.3181 1.0797 1.5244 0.5968 0.9404 0.6194 1.0000 1.2900 2.2000 1.0862 1.1194 1.0687 1.5637 0.6707 1.3296 0.6106 0.7569 1.0842 1.4399 1.2614 1.3883 0.2559 1.1454 0.2837 0.6355 1.6255 1.2322 0.9213 1.0649 0.8478 0.4882 0.2648 0.3841 1.4312 1.0826 0.8777 1.5815 0.3363 1.3212 1.3797 0.6762 0.7573 0.8274 1.4120 0.4379 0.5937 0.7773 0.4299 0.8275 1.2337 0.6924 0.6420 1.1340 0.8418 1.3911 1.1456 1.9217 0.8020 0.9277 0.3186 1.6918 1.7513 0.9887 1.4362 1.8978 0.7652 1.3069 0.5212 1.6005 1.3394 0.9980 0.8151 1.0202 0.5316 gamma-glutamylmethionine 0.9851 0.3264 0.3163 1.1930 0.5539 0.8226 1.2170 0.6705 1.6550 0.7810 1.6236 0.9950 1.8181 1.0188 0.2216 2.0213 0.7806 1.0136 1.7129 1.8062 2.3595 1.2138 1.1170 4.9246 0.6241 1.0050 1.1193 0.6792 2.9757 2.0673 1.0610 0.4806 0.2216 0.6439 0.7726 0.9764 1.7170 0.9200 0.5324 2.2451 0.9174 0.4233 0.4682 1.5487 17.1599 0.3706 1.0543 3.9625 0.5606 0.7350 0.9543 0.5594 0.4439 8.6771 0.4274 1.0243 0.7633 0.3814 0.4304 0.5943 1.5238 0.9539 1.3077 0.6994 3.5974 1.4153 2.4142 1.6144 0.8742 1.1095 0.9837 1.1929 3.0217 4.1606 0.5089 gamma-glutamylphenylalanine 1.2452 0.3792 0.5439 1.1771 0.7656 0.3169 0.9621 0.6411 1.8945 0.5779 3.7254 1.1692 2.3485 1.1081 0.6936 1.3144 1.0379 0.8670 1.7542 2.0437 2.9671 1.2357 1.1296 9.9178 1.5041 0.7700 1.4713 0.9149 2.1246 0.9506 0.7151 0.3688 0.2092 0.5606 0.7485 0.8939 2.5669 0.8974 0.6496 2.5007 1.8255 0.5797 0.5008 1.4890 1.0430 0.1885 1.1595 8.4300 0.7234 0.8402 1.5871 0.3149 0.5017 10.4662 0.4076 0.9141 0.7098 0.7218 0.6869 0.6579 0.1885 0.9288 1.6526 0.7763 1.8808 1.6509 2.7791 1.7138 0.6581 3.8321 1.3018 1.4100 4.3582 1.4892 0.6107 gamma-glutamylthreonine 1.6602 0.5599 0.9269 1.2829 0.5820 1.1334 1.0835 1.1618 1.9778 0.8101 0.4574 1.5801 0.4170 1.1031 0.4001 1.0952 1.0277 0.6867 1.5862 2.2809 1.9419 0.8200 0.7420 1.8651 0.4264 1.5577 2.0200 0.5203 0.8434 1.6844 1.0219 0.9985 0.5122 0.8775 1.0535 0.7780 1.6604 1.1717 1.0598 0.9882 0.8257 0.6595 0.3688 0.1951 0.8688 0.5045 1.3503 0.7451 0.3318 0.6172 0.7520 0.9769 1.2266 2.9420 0.9943 0.9736 0.8213 1.0497 1.3233 1.1526 0.1951 1.2131 1.1104 0.5810 1.0015 1.6989 0.7440 0.9186 0.3999 2.0409 1.2252 1.3118 2.6099 2.1181 0.7012 gamma-glutamyltyrosine 0.9609 0.3078 0.1838 1.1907 0.7800 0.1838 1.0050 0.6540 2.1158 0.4090 4.5192 0.9827 2.6021 1.1488 0.1838 1.0516 0.9347 0.7607 1.2953 2.2919 3.0181 1.3677 0.1974 11.0257 0.4983 0.6367 1.3115 0.8684 2.6441 0.8222 0.8874 0.1838 0.1838 0.1838 0.3120 0.5972 2.8522 0.7885 0.1838 2.4508 1.8197 0.4251 0.4685 1.2535 1.1437 0.1838 0.9243 11.1321 0.6983 0.9242 1.3135 0.1838 0.4607 11.5846 0.1838 0.8517 0.1838 0.7456 0.5032 0.5933 0.1838 0.9950 1.9310 0.4561 2.0892 1.5140 3.3103 1.6852 0.7026 3.0783 1.3715 1.3155 4.7194 1.4127 0.4855 gamma-tocopherol/beta-tocopherol 0.2002 1.3189 0.9497 0.7336 1.4335 0.7109 1.7766 0.7375 1.4486 1.7912 0.8631 1.1629 0.3227 0.5831 2.3185 1.8291 0.7138 2.6123 1.2394 1.2652 0.5231 0.8758 1.2255 1.5548 0.6894 0.8777 0.9551 0.5576 1.2517 2.2934 1.0562 0.8506 1.4110 1.1113 0.8604 0.8840 0.4471 0.9041 0.8743 0.9280 0.6676 1.0994 0.7810 0.6111 1.1854 0.5511 1.2555 2.1119 1.0271 0.6664 1.1935 0.7765 1.1415 1.4015 1.2642 1.0000 2.4671 0.4107 3.9615 1.0037 0.3879 1.8624 1.3592 0.6777 0.7938 1.1131 1.2111 0.8845 2.7851 0.3691 1.7172 0.7787 0.6223 0.6221 1.2850 gamma-tocotrienol 0.1517 1.2690 0.6992 1.1558 1.3106 0.6003 1.3324 0.4860 0.9130 1.4853 1.2221 1.1219 0.6385 0.5897 0.1941 1.0646 0.9666 1.0411 1.6745 1.3003 0.1833 2.9585 1.1063 1.1706 0.7196 5.2182 0.5217 0.2084 0.9131 1.6098 0.9981 1.0015 2.0083 1.1044 0.8204 0.4752 0.5488 0.3933 0.3131 0.8706 0.3338 0.9912 1.0648 0.9985 1.0918 0.0741 1.5794 0.4344 0.4451 0.3671 2.0670 2.0538 0.1024 0.7663 1.2948 0.8766 0.4587 1.6757 1.3750 0.4946 0.4892 1.5245 1.2397 1.0689 0.7089 1.0156 2.4486 1.4643 1.5660 0.0741 1.2231 0.3180 0.5604 1.7745 1.4672 genistein 5.9492 0.0894 4.2676 1.5331 0.0894 0.5416 0.0894 0.6079 0.0894 15.8847 0.0894 8.9145 0.0894 1.6445 0.0894 0.0894 0.0894 0.0894 0.2638 0.0894 0.1337 0.0894 1.5690 0.0894 10.8127 0.0894 0.0894 3.2728 0.0894 0.0894 0.0894 9.1751 0.0894 0.0894 0.0894 0.0894 0.0894 0.5200 1.1363 0.0894 0.0894 0.5107 0.8161 0.0894 4.7016 0.0894 0.1567 0.5941 2.2256 0.8637 0.0894 0.1978 0.0894 0.3047 0.3413 0.0894 1.1817 4.1023 0.0894 0.0894 7.4677 0.3794 0.2428 0.1457 1.2141 11.3716 0.4815 0.0894 3.2299 2.8739 0.0894 0.2780 0.0894 25.4349 0.5686 gentisate 6.7362 2.0329 1.0052 6.5549 1.0657 0.2949 0.4591 5.7978 1.4231 0.2642 0.7607 2.9606 1.0765 0.4339 0.7203 0.4299 2.1621 0.5165 0.5746 0.2520 0.3411 0.6812 1.1907 1.5172 1.5168 0.3745 1.6474 14.0979 0.3184 0.2066 0.1078 4.1182 0.4179 0.9334 0.1318 0.1951 1.9358 5.0798 2.2065 0.5082 2.1512 0.8828 1.3490 0.3939 0.6196 1.8398 2.0342 0.6324 0.9610 24.8139 1.2530 0.6605 0.0924 3.9901 0.9932 0.1930 0.1960 5.0215 0.9656 1.0397 6.5108 1.3639 0.9228 1.5776 0.4050 5.6344 1.0000 1.4784 0.0896 1.0671 0.5438 1.1739 3.4335 2.9699 0.1096 gluconate 0.8970 0.7870 1.7643 0.9794 0.4716 1.0649 0.5082 4.0559 1.6477 0.6587 0.2107 1.5553 0.0638 0.0638 0.6001 0.4706 0.3914 0.6747 0.2109 2.1831 0.5871 1.6748 2.9136 3.7321 7.6286 0.6204 2.3365 8.5654 0.1364 0.3234 0.8496 3.9716 0.1673 7.3523 0.1260 1.6348 0.5744 0.5583 0.9501 3.3360 0.6139 0.3748 1.4814 0.9517 0.4406 8.4096 1.9068 4.5380 1.4714 2.9975 0.8574 0.3662 0.9248 24.4101 0.9942 1.0552 0.5848 2.6959 0.4016 1.0000 11.2368 4.9007 14.0664 6.2030 0.0638 1.2296 2.3023 0.7671 0.4706 3.6219 3.4869 1.1351 1.8110 0.1280 2.9257 glucose 4.6607 0.2440 3.3667 3.5530 0.1398 2.9446 0.2629 5.5469 1.8843 0.4060 0.2756 3.1304 1.8812 1.6662 0.3284 0.2753 0.6934 0.1773 0.4555 0.1959 3.0241 2.6664 0.7587 3.5914 1.8437 2.0807 0.6451 3.3853 0.1675 0.3320 0.2536 8.0728 0.2115 0.2768 0.1466 1.7151 0.4501 2.7169 1.2080 1.0000 0.6374 1.1423 1.4425 0.3222 1.7721 2.7007 1.6556 0.4980 1.7795 5.4392 0.6187 0.6770 0.1591 6.9653 0.3046 0.3966 0.8215 3.3435 0.1410 0.2576 1.6814 0.7860 0.3929 2.8035 0.5264 3.1392 1.1344 2.3204 0.1041 0.3548 1.1578 4.3207 2.2790 1.7301 0.1196 glucuronate 2.5220 0.5072 1.3510 2.8856 0.3817 1.1414 0.6950 5.5848 1.0461 0.4132 2.0508 4.0111 3.8592 3.1926 0.4062 0.3172 0.4493 0.2243 0.4610 0.2843 0.4399 0.9907 0.6862 1.4489 1.7218 1.9698 1.4482 1.8491 0.5003 0.4558 0.4031 1.9829 0.4935 0.3216 0.1227 0.6231 1.0016 2.4867 1.6165 0.6985 0.4574 0.7078 1.6638 0.5808 0.8770 1.0000 1.7111 3.5152 0.6045 1.2451 1.3531 1.8730 0.4361 2.9315 0.9034 1.1427 2.7528 4.4190 0.2732 0.4710 1.7082 5.9044 4.0244 2.3593 0.6157 2.7266 2.3183 0.4760 0.2452 1.2219 0.3936 0.4894 1.2800 0.9938 0.2522 glutamate 1.1514 0.7022 1.4422 1.1267 0.7399 0.6700 0.8989 0.7272 1.6507 1.1741 1.5735 1.3101 1.0629 1.0310 1.1659 1.3366 1.0800 0.9399 1.1678 1.0573 1.2009 1.0836 0.8116 2.4429 0.4134 1.1074 0.9192 0.8714 0.9358 1.3199 0.9365 0.9252 0.4878 0.5850 0.7028 0.7362 1.7244 0.6176 0.7786 1.5007 1.1585 0.6736 0.7986 1.1011 0.8730 0.4315 1.0976 2.3166 0.9975 0.9037 1.2884 0.7239 0.5314 3.8971 0.7158 1.0170 0.8389 0.8517 0.6982 0.8025 0.1532 1.0000 1.1797 0.9307 1.5997 1.2457 1.3457 1.1712 0.6138 1.1444 1.1542 1.0643 1.1684 0.8467 0.4475 glutamate, gamma-methyl ester 0.5074 1.1432 1.9523 1.5317 0.6380 0.9675 0.5898 0.8252 1.2508 0.4080 1.1606 1.1247 0.3499 2.0142 2.7197 2.2127 2.4106 0.9528 0.6219 1.8521 1.2224 0.9587 1.5056 0.4905 0.4809 0.8542 3.0194 0.7120 0.8978 1.1492 1.2333 0.8419 1.1043 0.7882 0.6614 0.9009 1.7097 0.5476 2.2884 0.3120 1.2923 0.3350 1.0831 2.2451 0.5920 0.5732 0.9957 0.4199 1.5002 1.9870 2.1565 1.0000 0.9945 0.4074 0.8244 0.5450 1.0031 0.7193 1.2760 2.8464 0.1881 1.7353 1.3127 0.6835 1.0945 1.3200 0.9639 1.1889 0.4380 1.7200 3.1540 1.4477 1.1403 0.9681 0.3382 glutamine 2.9091 0.7868 1.5072 0.9691 0.5628 1.6811 0.7692 0.8157 1.3957 2.0159 0.8177 1.3225 0.8637 1.7491 0.7099 1.6643 0.5981 1.9611 1.7017 1.4866 1.0082 1.8119 0.2525 1.0158 0.6664 0.6930 1.3316 1.3644 0.4659 1.6640 0.8668 0.3344 0.4259 0.7182 1.6711 1.0170 0.8811 1.8334 0.5058 1.0000 1.4035 0.6922 0.5970 0.7484 1.9091 0.3763 1.1943 0.8720 0.5123 0.6969 0.7902 1.3215 0.8133 0.9232 0.7642 1.2919 1.2993 1.9037 0.8410 0.8956 0.1494 1.7514 2.5566 1.2992 1.4506 1.6229 0.4812 1.3578 0.5840 1.7633 1.0308 1.1643 0.4832 1.0544 0.7206 glutaminylleucine 2.1599 0.8778 0.8619 2.0147 0.6180 1.0682 0.5605 1.4908 0.6020 0.2460 1.2559 0.0869 0.0869 1.1182 2.8645 2.5634 0.7009 0.4214 0.9708 0.8383 1.5571 0.1771 2.5287 0.0869 1.4386 2.4895 0.0869 2.4200 0.0869 0.0869 0.0869 1.0035 0.8502 0.0869 0.1507 0.0869 1.0000 0.0869 0.0869 3.7423 0.0869 0.4873 0.9012 1.4787 3.6702 0.7829 1.3986 2.2596 0.9416 0.4171 0.6072 0.0869 0.5004 0.0869 1.2874 1.9811 0.7371 0.0869 0.5666 1.0117 0.0869 0.7379 1.1689 0.0869 0.0869 0.0869 0.2757 0.0869 5.3156 0.5483 0.0869 0.0869 2.7925 0.0869 2.1316 glutamyl-meso-diaminopimelate 1.0000 0.9141 0.1479 0.6664 0.5354 1.0152 0.2257 1.6339 4.6956 1.4214 1.9424 0.1479 0.2240 1.1986 0.1479 0.7175 0.1479 2.0978 1.5624 1.0525 0.1559 0.2691 9.9526 1.9545 0.1479 0.1479 0.2950 0.4020 4.8879 5.5065 0.9520 1.2345 0.5298 1.7991 0.7162 0.1479 0.1479 0.2398 0.1479 0.2370 0.2905 0.5756 0.1479 0.1697 0.1479 0.1479 3.0259 2.2995 0.2139 1.3557 0.8663 0.1479 0.2162 7.5532 1.3940 0.8130 1.1714 1.1873 0.7220 0.9996 0.1479 2.6017 3.8345 0.1479 1.7374 1.1255 8.7525 0.7708 0.4687 1.2719 1.0424 0.8106 4.7816 0.1766 0.6204 glutarate (pentanedioate) 0.3214 0.3810 0.6249 1.4616 0.0912 0.6839 1.2286 0.4391 1.1701 0.8320 0.9861 0.5384 0.5960 0.8118 1.2802 1.4903 1.0115 0.0687 3.4547 0.8716 0.4957 0.6442 0.7248 1.5478 0.1079 1.2294 0.6396 0.3092 0.9449 1.5372 0.4848 1.1061 1.5347 0.0836 2.6046 1.0277 1.9930 0.5619 1.7127 1.0000 1.1638 1.3415 0.6260 2.0857 0.6127 0.8005 2.6472 0.2386 0.4215 0.6899 3.4275 1.7536 1.9485 2.4156 1.8444 1.1692 0.5756 0.7189 1.8725 1.9367 0.4863 1.9880 1.4893 0.3780 1.5713 1.0709 0.5767 0.8070 1.2102 0.7200 1.2465 0.6728 1.1852 1.2568 1.5461 glycerate 2.9927 0.5535 1.4111 1.4902 0.2170 0.5762 0.3796 3.9505 0.5325 1.5984 0.4840 1.5635 1.4612 1.5436 0.9619 0.4539 0.6794 0.5591 0.5608 0.3745 0.5459 1.4625 1.1265 2.2575 0.7982 0.4099 0.4647 2.0388 0.7821 0.4012 0.5510 3.1123 0.3087 1.0341 0.1958 1.5285 1.3977 2.7217 0.8204 2.9064 1.7099 0.8204 0.6233 1.0731 0.8006 0.8088 1.1023 0.9992 0.8070 3.7204 1.9229 0.5983 0.3230 3.4250 0.6852 1.3323 1.5240 1.0000 0.2359 0.2705 1.0538 1.0821 1.8658 1.0770 2.2988 1.6274 1.1810 0.3946 0.5761 3.7753 0.4599 1.4325 4.1754 1.4970 0.3858 glycerol 0.5412 8.1593 0.9356 3.0616 0.3614 0.3510 1.0339 2.6266 6.1065 0.4479 3.2671 2.5386 5.0149 1.8621 3.7945 0.4341 10.4886 0.5304 0.7826 0.4426 0.3023 2.0240 1.6281 1.6327 0.4592 1.0905 1.0166 5.4555 0.7592 0.5030 0.6007 0.5915 0.4883 0.2980 0.2545 0.3427 2.3363 0.7799 2.0483 0.6217 8.6145 5.4177 4.7909 0.7646 0.4271 0.6950 1.3720 0.8566 0.5131 1.0000 3.5141 0.4631 0.7770 3.1936 1.3253 0.7571 1.3840 3.3824 0.2968 3.8334 0.6426 3.6139 0.6792 2.2793 3.0471 2.1219 0.9520 0.6124 0.4347 9.9621 0.4425 1.2464 1.3133 3.2528 0.6860 glycerol 3-phosphate 0.3889 3.1082 1.9372 1.0173 0.3894 0.2637 1.2935 4.9704 1.4052 0.3089 0.2286 0.7971 0.2798 1.8715 0.2382 1.9857 1.3645 2.0502 0.5611 1.2866 0.6136 0.6100 0.7296 0.5432 0.7287 1.1533 4.6660 0.6072 1.1644 1.5172 1.8250 6.4121 0.9893 0.2325 0.6397 0.9062 2.5502 0.2733 2.0713 0.7600 0.3573 0.6450 2.7312 0.3141 0.4979 2.0147 3.2369 1.0799 1.0000 1.1521 2.0904 0.6440 2.0657 0.4605 2.3665 0.6053 1.5527 2.5460 0.7151 2.0979 2.1200 5.9669 0.3327 0.5637 0.8283 0.4236 0.9512 1.1003 0.9297 1.7624 2.1721 0.6270 2.0020 0.5184 1.0492 glycerophosphoethanolamine 3.3736 0.7203 0.6674 0.5196 0.9192 1.4177 0.7348 0.7018 0.2941 0.6382 0.3545 1.8444 0.6125 4.4660 0.8505 2.8968 0.8862 1.0000 0.3891 1.8453 1.5879 1.2018 2.3968 0.1275 4.4028 1.6472 0.7693 1.2316 0.7949 1.1761 1.2595 0.9679 1.1424 0.4949 0.8401 1.5964 1.8216 1.4246 0.6559 0.5368 0.4809 0.6058 3.6961 1.3285 1.2293 3.5477 1.5786 0.8450 0.9973 1.3722 0.6851 2.3357 0.6107 0.3675 1.9261 1.8738 1.4359 1.3893 0.4645 0.3701 1.2367 0.8812 0.7745 0.5346 1.6599 1.0277 2.8492 2.1195 0.9742 0.4278 1.4459 0.3419 4.1691 1.1375 0.7377 glycerophosphoglycerol 0.2201 1.1031 0.5838 1.5274 1.1184 0.8005 0.5438 1.5963 1.4133 1.0371 0.7893 1.1272 1.2023 1.6668 0.3933 0.8991 1.9932 2.4642 1.0735 0.8248 2.3275 0.7337 0.5298 0.5090 0.7415 0.4751 2.0710 0.6030 4.4030 1.2173 1.0996 0.6040 0.2301 0.7291 0.8431 1.0766 1.9474 1.0157 1.2306 1.8420 1.0173 0.6620 0.6181 0.8092 0.8721 1.2101 2.4090 0.5399 0.5919 1.0617 2.0975 0.5036 0.8113 0.2784 1.8423 0.6082 1.0348 0.8685 0.2725 0.5014 0.3771 1.4250 1.3274 1.8214 4.3768 1.7107 1.9656 2.5578 0.3325 0.5266 1.0000 1.6650 0.6967 0.9341 0.3271 glycerophosphoinositol* 0.9129 3.0789 1.2801 2.3949 0.0763 0.8620 0.4062 2.8959 1.5600 0.3991 0.4442 1.5107 0.5450 2.4224 1.3206 0.4443 1.1457 1.0151 0.7246 0.3081 0.7577 2.1461 1.2861 1.2267 4.2182 0.8821 0.7611 0.5669 1.3285 0.5718 0.6586 1.3879 0.0763 0.0763 0.0763 0.2533 1.1755 0.8475 2.3814 0.9428 3.9673 0.7545 1.0232 0.6996 1.4023 2.7002 1.0630 0.3814 0.7799 1.4779 2.4693 0.5049 0.4983 0.7010 0.4631 0.8209 0.8359 1.1032 0.0763 0.5762 2.0879 2.4141 0.7113 3.3462 0.9645 1.1026 6.0883 0.9849 0.0763 1.7182 1.1476 0.8530 1.1445 1.5879 0.4038 glycerophosphorylcholine (GPC) 1.4712 0.3339 0.3696 0.0723 0.4134 0.8247 0.0723 1.0739 0.0723 0.0723 0.0723 1.0515 0.0723 4.4578 0.4283 1.1514 0.8604 0.0723 0.0723 0.6989 0.0723 1.3861 0.0723 0.0723 41.4316 1.9587 0.1777 3.7768 0.0723 0.3848 0.5993 0.7530 0.0723 0.3438 0.1242 0.4004 1.0000 1.1594 0.5440 1.6487 0.6138 0.1884 1.7995 0.8066 5.8934 30.5272 1.1997 1.0243 0.0723 1.6922 0.6273 1.5162 0.0723 0.0723 4.8962 0.5434 0.8151 5.8515 0.0723 0.2141 5.9358 0.0723 0.1758 4.1868 0.0723 0.0723 2.0879 0.6647 0.0723 1.1857 0.0723 0.0723 1.4702 3.6901 0.1581 glycerophosphoserine* 1.4762 0.5999 1.1321 2.4151 0.2920 1.0004 0.4027 1.6775 0.6063 0.7243 0.3388 2.2173 0.4292 2.9153 1.1039 2.0662 0.7958 4.2528 0.1551 0.7860 1.3847 0.8910 3.8339 0.2481 16.0793 0.2624 0.1551 1.8071 1.9537 0.9996 0.1817 3.0467 0.3901 1.1655 0.6495 0.6216 1.0314 0.7221 1.3179 0.1551 2.0379 0.4761 0.6504 0.8524 0.6107 1.2347 2.2223 1.5759 0.1958 1.9517 2.0545 1.1733 0.3689 0.7391 0.6356 0.7002 2.6259 2.0490 0.3782 0.3124 2.3041 2.1730 0.6551 4.2288 2.2588 2.8569 2.4843 0.8968 0.3024 0.5943 0.4658 0.7138 3.1944 1.1088 0.1551 glycine 1.6992 0.3583 1.1376 0.8402 0.7518 0.6373 0.8291 0.6625 1.2572 1.6398 2.0891 1.3870 1.6605 1.0522 0.5467 1.5452 0.9082 1.0424 2.0725 1.3594 1.5476 1.3745 1.1990 5.1159 0.2751 0.7405 0.9364 0.8989 0.9241 1.3357 0.5637 0.9886 0.4634 0.5603 1.2171 0.7040 1.2387 0.9036 0.4995 1.8372 1.1824 0.5035 0.5266 0.8840 1.0380 0.2233 1.3172 4.1140 0.5244 0.5448 0.9950 0.6173 0.5169 7.6899 0.3572 1.1061 0.9027 1.0497 0.9644 0.6879 0.1194 1.7246 2.1354 0.7030 1.4706 1.5155 1.3521 1.6661 0.5535 1.9340 1.0000 1.4065 1.3254 1.1742 0.4790 glycochenodeoxycholate 0.4709 0.6833 0.8767 0.8092 1.0028 3.9593 1.1165 1.2769 0.2535 0.1422 10.4866 1.8570 1.0299 0.5856 0.1422 0.9202 0.7829 0.4593 11.2986 0.1422 0.8972 1.5887 0.1793 0.1422 1.2054 0.3045 0.3134 6.9577 1.1775 7.0264 0.2395 3.1095 4.2785 1.1169 0.1422 0.1422 0.6550 1.2376 2.1528 1.1502 0.8500 0.1422 0.1422 0.1422 5.5026 0.3377 0.2981 0.7622 1.2820 8.6356 0.9972 0.6500 0.1422 1.8638 0.6685 0.1422 0.4067 4.5833 0.4067 0.1422 3.1751 0.3853 0.2146 2.6625 1.5550 2.8818 0.9031 0.6658 0.1422 1.4105 0.3802 1.1350 6.9541 0.9057 0.1422 glycocholate 0.9796 0.4929 1.6484 0.8084 1.0858 2.1086 1.3732 2.0033 0.4851 0.1139 2.2943 1.5486 1.5435 0.8582 0.6494 1.0557 0.8051 1.1350 15.6301 0.1139 1.4647 1.0204 0.1139 0.4398 0.9478 0.1704 0.3065 5.3009 1.4420 3.0206 0.5520 4.7275 10.3996 1.2393 0.4554 0.1139 0.7043 1.7838 3.0203 1.5443 0.4584 0.5391 0.1139 0.6308 8.9352 0.9452 0.3647 0.5744 0.4549 10.4931 2.2550 0.6799 0.4420 4.8892 0.6743 0.1139 0.6169 6.6178 0.2796 0.3586 1.1636 0.2127 0.3564 1.5239 2.8214 2.1541 0.6924 0.8154 0.2456 2.8717 0.5510 3.0023 7.5510 1.2717 0.2439 glycocholenate sulfate* 0.1517 0.1517 0.1517 1.5876 0.8572 0.6995 0.2853 0.9057 0.1517 0.1517 14.9524 2.0279 2.7567 1.0445 0.1517 0.1517 0.5814 0.1517 1.1805 0.1517 0.1517 1.9586 0.1517 0.1517 35.2232 0.1517 0.1517 1.3051 0.1517 3.5263 0.1517 0.1517 0.2532 0.1517 0.1517 0.1517 0.1517 1.7879 0.4457 0.1517 0.2034 0.1517 0.1517 0.1517 0.9330 0.4767 0.1517 1.0000 0.1517 0.9682 0.1949 0.1517 0.1517 0.5829 0.4385 0.1517 0.1517 2.5586 0.1517 0.1517 113.2569 0.1517 0.1517 6.6050 0.1517 2.2463 0.2194 0.1517 0.1517 0.1517 0.1517 0.2778 1.2417 1.2710 0.1517 glycodeoxycholate 2.1174 0.1060 0.1060 1.1635 3.1877 4.0800 1.4527 0.9668 0.3338 1.1515 13.3016 0.7291 3.1718 0.4920 1.3835 2.6147 0.2806 3.1329 13.1874 0.1060 2.1061 2.0973 0.3191 9.7181 0.1060 0.7695 0.1949 0.1060 1.0149 8.2164 0.2767 6.4307 3.6327 0.7183 0.9851 0.1978 0.5262 1.0709 0.4057 0.6847 0.8080 0.7137 0.2899 0.1856 3.1381 0.4364 0.1060 2.2520 0.1060 7.2033 2.7868 0.6797 0.1060 12.7711 0.4283 0.1752 0.2984 2.5517 0.4986 0.1060 0.7725 0.3141 0.4252 0.1060 1.1143 1.9790 2.0742 0.4528 0.1060 2.2109 0.6896 1.4765 5.5190 0.4087 0.1060 glycolithocholate sulfate* 1.1666 0.2104 0.2104 5.7985 0.9801 1.0752 1.1734 3.8478 0.4494 0.2104 16.1870 1.0000 2.1134 3.4773 0.2104 0.2104 0.6569 0.5929 3.4748 0.2104 0.5720 0.4505 1.9173 0.2104 1.2624 0.2104 0.3021 0.2104 0.2104 10.3155 0.2104 3.0967 0.3677 0.2104 0.2104 0.2104 0.4519 0.8374 1.9560 0.2416 0.2104 0.2104 0.2104 0.2104 0.2104 1.6191 0.2104 0.4528 0.2104 3.7090 2.2211 0.2104 0.2104 0.8221 0.3371 0.2104 0.4785 2.6793 0.2104 0.2104 7.8872 0.4900 0.2104 0.2104 0.3438 1.6711 0.9408 0.2104 0.2104 0.8875 0.2698 1.2546 4.8434 0.5088 0.2104 glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)* 1.3735 0.5539 0.1475 1.0957 0.5961 6.7727 0.1233 0.8285 0.3231 0.3297 2.2824 4.2931 0.5774 0.5871 2.4524 0.3239 1.3239 0.1233 0.1233 0.6570 9.9698 13.6958 0.1233 7.0283 0.9111 4.9828 0.1233 0.9452 3.4707 0.9013 10.8907 4.2980 1.0838 0.1490 0.1233 5.2947 0.3813 7.9209 0.1767 5.3384 0.2858 0.1607 0.3599 1.1241 11.7016 1.7965 1.0747 0.7039 0.4683 0.9369 0.3750 3.1179 0.1233 1.1520 1.7174 0.6790 0.1233 4.8193 0.2991 0.2097 3.0220 0.1233 0.9542 0.7345 0.2768 6.3046 1.0458 0.5380 0.3721 3.1871 0.1233 1.1956 2.9312 0.3311 3.1275 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) 1.5857 0.0463 0.3749 1.1837 0.6469 6.4914 0.3967 1.5122 0.6610 0.7529 2.6802 3.0474 1.5782 1.2670 0.6918 0.8159 0.6581 0.1006 0.1340 1.0180 6.3860 4.2452 0.0463 3.1297 1.0310 6.5036 0.1786 0.9690 1.0753 1.1525 0.6576 1.6600 1.1702 0.4082 0.6666 4.9226 1.5098 3.5962 0.2243 3.6833 0.7916 0.8124 0.6763 0.5623 7.3748 1.9898 1.1963 0.5110 0.6566 0.9753 0.4865 3.0009 0.3141 0.9196 1.0000 0.8255 1.2411 2.0473 0.4035 0.1492 1.0190 0.1283 0.8028 2.6620 0.6292 8.1413 0.0463 0.5605 0.5609 1.4172 0.1010 1.2405 1.8094 1.2415 1.0207 glycosyl-N-stearoyl-sphingosine (d18:1/18:0) 2.7576 0.0710 0.4233 0.0710 0.5160 3.2290 0.3057 0.5858 0.0710 0.6216 0.6298 14.1334 0.4578 1.5167 2.7170 0.6143 0.0710 0.0710 0.0710 1.0000 23.5610 8.2107 0.0710 14.7365 0.0710 10.5259 0.0710 0.6527 1.4080 0.9836 2.0231 2.5300 0.3584 0.0710 0.6768 10.0961 0.3331 7.7772 0.0710 9.6999 0.7545 0.0710 0.0710 1.8282 16.0699 0.7182 1.2765 0.7960 0.2326 0.4123 0.0710 4.4664 0.0710 0.3022 2.2228 2.2000 0.8223 3.7820 0.1791 0.0710 0.0710 0.0710 1.5459 1.8899 1.0793 4.9475 1.4979 0.4163 0.3124 0.0710 0.2244 0.2621 1.4567 0.3633 0.3836 glycoursodeoxycholate 0.1339 0.1339 3.9545 0.1339 0.8138 1.4282 1.2945 0.1339 1.2478 0.1339 1.6595 1.4558 0.7682 0.4515 0.9310 0.1339 0.1339 0.1339 4.3394 0.1339 0.8461 1.4047 0.1339 0.1339 0.1339 1.0373 0.1888 3.8003 0.4960 0.6140 0.1339 1.9398 0.1339 0.1339 0.4922 0.6615 0.1339 2.0594 0.1339 2.5606 1.3418 0.1339 0.1339 0.1339 9.7142 2.2956 0.1339 0.7199 0.7185 9.5234 0.3637 1.2596 0.1339 2.3855 0.1339 0.3709 0.5739 4.0199 0.1339 0.3570 10.5845 0.3256 0.4538 4.7902 0.6619 1.7412 0.4467 0.9627 0.1339 0.7736 0.4099 1.3781 1.0550 0.8868 0.1339 glycylisoleucine 3.2749 0.4314 1.0559 1.5881 0.5965 1.2900 0.8553 1.2230 1.7326 1.6685 1.3242 1.5430 0.9475 1.5853 0.8081 1.8199 0.6102 0.8564 0.8958 1.2593 2.2015 0.9513 0.2695 1.4681 0.3703 1.1008 1.1262 1.5180 0.9330 1.4950 0.7690 0.7901 0.3682 0.3220 0.7723 1.1361 0.8290 1.1359 0.1576 1.8131 0.7657 0.8457 0.7124 0.6766 1.1375 0.3367 0.7821 1.5352 0.5639 0.8138 1.0000 0.8529 0.4393 1.1603 0.9109 1.8872 1.3647 1.2866 1.0269 0.9794 0.1353 2.0358 2.3165 0.8563 2.2174 1.2947 0.7750 1.2300 0.6443 1.0108 1.4294 1.2349 0.6882 0.8863 1.0517 glycylleucine 3.5213 0.6185 0.9833 2.8914 0.5049 1.8573 0.9752 1.7812 1.3561 2.0900 1.3556 2.1190 1.1272 1.9944 0.9447 2.0376 0.7126 1.0216 1.2212 1.2160 2.0117 0.6816 0.3667 0.8599 0.6862 1.2244 0.7708 2.0072 0.6156 1.1218 0.5569 1.2181 0.4527 0.2650 0.7618 0.7979 1.0642 1.8856 0.0810 1.5426 1.3025 1.0167 0.8336 0.7197 2.0962 0.4058 0.9437 1.8547 0.6284 0.6875 0.6353 0.7160 0.3077 0.8725 0.9812 2.1582 1.6641 2.2791 1.0349 0.9058 0.5267 1.6132 1.9082 1.7956 1.7889 3.2917 0.5789 1.0435 0.8627 0.9621 1.0000 0.6615 1.1082 0.8876 0.9827 glycylvaline 3.1580 0.4439 1.1100 1.4500 0.5350 1.0303 0.6854 1.0952 1.5093 1.5191 1.1410 1.6470 1.1346 1.6484 0.9205 1.5083 0.5265 0.9823 1.1279 1.3114 1.8436 0.9932 0.2321 1.3231 0.3681 1.0000 1.0460 1.2823 0.9019 1.4831 0.6681 0.8352 0.3425 0.3758 1.0299 0.9126 0.8249 1.2151 0.2713 1.4334 1.5282 0.8844 0.5818 0.7492 1.2652 0.2909 0.7620 1.5260 0.4355 0.6254 0.9213 0.8510 0.5007 1.1408 0.8754 1.4778 1.3056 1.8249 0.9559 0.9475 0.2710 1.5682 1.9480 0.9496 2.2796 2.0809 0.6560 1.3525 0.6000 1.1571 1.2265 1.0050 0.7893 0.9299 0.9172 guanidinoacetate 1.0723 0.0644 0.0644 0.0644 0.1352 0.1100 0.0644 8.1972 0.6202 9.1207 17.3205 1.1443 2.4377 0.4775 0.0644 0.0644 0.0644 0.3985 0.0644 0.0734 3.7355 0.0644 0.0644 0.2089 19.9495 0.1022 0.0644 6.6386 5.4941 0.4605 0.6282 14.1193 0.0644 0.0790 0.4081 0.0644 0.1736 6.5054 0.2430 0.8844 0.1225 0.0644 0.2173 2.4994 22.7962 0.3588 0.7408 232.0593 0.4068 0.0801 0.1773 0.4740 0.0685 100.3977 0.0644 0.0644 0.0644 3.9324 0.0644 0.0644 22.9886 90.8379 45.7655 8.9342 9.4756 4.6998 0.0644 2.2149 0.0644 40.3887 0.0644 2.0139 0.2363 0.9277 5.7367 guanidinosuccinate 0.2424 0.1001 0.1001 0.1001 0.1001 1.0000 0.1001 0.1001 0.1001 0.2438 0.1001 1.1417 0.1001 1.0106 0.4862 0.1001 0.1001 0.1001 0.1001 0.1001 0.1001 0.5289 0.1001 0.1001 0.1530 1.9079 0.1001 0.1001 0.1001 0.1001 0.1001 0.1001 0.1001 0.1001 0.1001 0.7214 0.1001 0.1001 0.1001 2.2762 0.1001 0.1001 0.1001 0.1001 1.5858 0.1001 0.1001 4.8153 0.1001 0.3386 0.1001 0.1001 0.1001 0.1001 0.1001 1.3666 0.1001 0.7283 0.1001 0.1001 0.1001 3.4374 1.5380 0.2720 0.1001 0.1001 0.1001 0.1001 0.1001 1.1593 0.1001 0.1001 0.1001 0.1001 0.1001 guanine 2.3152 0.8476 1.2271 3.9904 1.2066 1.5965 0.6180 2.0676 2.1013 0.8810 1.4092 1.3119 2.2943 0.6137 0.5551 0.2034 0.9289 2.5257 1.3033 0.1479 0.7089 0.6305 0.8688 1.8168 0.2921 0.5639 1.8310 0.8192 1.7012 1.9603 0.8687 1.4614 0.8488 2.8163 0.9496 0.4606 0.4665 1.3760 0.4937 1.4244 2.8177 1.8645 0.6194 0.9041 0.5927 0.4701 2.0444 1.4263 1.5565 2.2259 0.8683 0.6887 0.4855 0.7099 1.0000 1.4028 0.6318 2.0132 1.6692 0.6031 0.7733 0.2445 3.2467 1.3007 2.9732 2.3037 1.7807 1.3376 0.4842 1.6198 0.9106 0.8549 0.3756 1.6356 0.6316 guanosine 6.5269 0.9048 0.2230 1.4903 1.4454 0.0875 1.4023 1.0485 1.6860 1.3389 1.3460 1.7571 0.8911 1.0000 0.3608 0.0535 0.1279 3.2665 4.1593 0.0248 2.1126 1.2347 0.2858 1.5261 0.2225 0.0674 1.8533 1.0621 3.9273 1.1359 0.3506 0.2367 0.4072 1.6640 0.9988 0.7419 1.0157 1.7552 0.4732 2.5239 1.9376 1.4465 0.3442 0.0814 0.0444 1.7723 2.6262 1.0727 0.3425 0.8519 0.8201 0.0783 0.5302 0.3895 1.5301 0.6930 0.7738 1.7607 0.3969 0.1587 0.8630 0.4601 1.2282 0.3545 2.2900 2.2561 1.8180 0.2174 0.2390 1.1013 0.5393 1.1785 6.4761 1.6701 0.4312 gulonate* 2.5173 0.3679 0.0917 0.0917 0.0917 0.3757 0.0917 3.9937 1.4230 0.9815 0.0917 0.3983 0.2942 1.9519 0.0917 0.1745 0.2884 0.0917 0.0917 0.1604 0.0917 2.6862 1.6136 1.2578 62.5284 0.0917 0.5374 1.3246 0.0917 0.0917 0.0917 4.4969 0.0917 0.0917 0.0917 0.7333 1.5957 2.6765 0.0917 0.0917 0.0917 0.2966 0.5341 0.5368 1.8929 0.0917 0.5915 8.8102 1.1908 1.9482 0.9113 0.4103 0.0917 12.2289 0.3515 1.9289 0.4046 4.0479 0.0917 0.0917 35.2524 8.5553 6.4127 3.2210 0.3590 1.6831 0.0917 0.7220 0.0917 5.4906 1.0000 0.4205 0.8237 0.2360 0.8640 harmane 0.1820 0.1820 2.0990 3.4025 0.1820 1.7006 1.5776 0.1820 0.8242 0.7159 0.1820 1.8782 0.5501 3.4350 3.8423 2.6494 1.1551 0.1820 0.9300 1.5141 1.0000 0.1820 12.8542 0.8098 0.1820 0.1820 0.7672 0.1820 0.5684 0.3886 0.3663 5.5146 9.0400 2.2658 2.9654 0.7692 0.4840 0.7480 0.5499 3.2498 0.4053 5.7245 0.9985 2.9164 0.7734 0.1820 0.4609 0.8127 1.0090 0.1820 0.6075 0.1820 0.1820 1.4075 3.7729 1.3678 0.5782 0.5538 0.3733 1.5755 2.2334 0.5020 2.1484 0.1820 4.0360 0.5496 0.3057 0.6401 1.4287 0.1820 1.1297 0.2554 0.4706 2.1311 0.1820 heptanoate (7:0) 0.8523 0.1925 1.1980 0.6998 8.0903 2.4200 9.6329 1.9640 8.4194 0.4882 0.3856 0.5904 0.3185 0.2344 0.6418 17.1825 0.3926 2.0570 19.2904 4.1962 1.0000 0.2670 1.5667 0.8095 0.6040 0.2885 0.4338 0.4759 2.5598 1.1543 0.8217 0.5162 10.7152 3.5803 2.2469 0.7668 1.4164 0.6734 15.9574 1.4157 0.6079 5.0561 0.2167 3.2388 1.2346 0.4373 0.8702 8.7800 1.0800 0.7504 2.4820 5.5157 2.4633 6.6946 0.4205 3.4717 0.3544 0.7188 1.1469 10.8540 0.3853 0.4876 7.2585 0.3101 4.9149 0.3164 6.0806 2.0000 1.0635 0.4015 21.6872 0.4908 0.4903 0.8966 0.6232 hesperetin 2.0212 0.0912 0.0912 0.0912 0.0912 0.0912 0.5036 0.0912 1.1289 0.0912 0.0912 0.8026 1.2593 0.0912 1.0000 0.0912 0.0912 0.0912 17.0181 0.0912 0.0912 0.0912 0.0912 0.0912 2.5739 0.0912 0.0912 0.0912 0.0912 0.0912 0.0912 0.0912 0.0912 0.0912 0.8097 33.8552 0.0912 0.5557 0.7528 0.4865 0.0912 0.0912 0.0912 0.4750 0.0912 0.0912 0.0912 0.0912 2.2834 0.0912 0.0912 28.0211 0.0912 4.9089 0.0912 0.7633 0.0912 1.5263 0.0912 0.0912 1.1163 0.0912 0.0912 0.5734 0.5659 0.0912 0.0912 0.0912 0.0912 0.1194 0.0912 0.0912 11.4585 0.0912 0.0912 hesperidin 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.3268 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 2.7831 0.1377 0.1377 0.1377 0.2600 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 1.3821 0.1377 0.1377 4.3878 0.1377 2.0270 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.1377 0.6179 0.1377 0.1377 hexadecanedioate 0.6321 0.9724 1.1219 0.7588 1.0000 1.7396 1.0282 0.9667 0.4466 0.7836 0.6104 1.6198 0.6167 2.6317 1.4026 0.6945 0.5204 0.9954 1.0212 1.1816 0.9793 1.6193 0.3844 1.2149 0.2707 1.0771 0.3322 1.5813 0.6482 1.0559 0.4890 0.5629 0.7931 1.0583 1.2402 1.5063 0.5402 0.7099 2.0748 1.3867 2.0529 1.2854 2.0010 0.8963 1.0000 0.4203 0.8800 1.3366 0.5953 1.7645 1.3224 1.0976 1.5871 0.9131 2.1971 0.3243 0.6011 1.4559 1.2681 0.2736 1.0250 0.6925 1.1823 0.3455 0.5322 0.5084 1.4027 1.8641 0.9837 1.7965 1.0903 0.9327 0.8468 1.4442 0.5304 hexadecasphinganine (d16:0)* 0.9726 0.6015 1.3255 0.9461 1.0526 1.2887 0.6955 0.4695 1.1234 0.6201 1.8824 1.5928 5.4900 0.2622 5.3433 1.1387 0.3369 0.7317 1.5054 1.2444 0.9723 1.2804 3.2608 0.7763 0.1366 1.9560 1.0000 0.9936 2.3258 1.0002 0.3413 1.1388 8.1693 0.6472 0.7571 1.8142 1.3320 0.7619 0.2201 0.4790 4.0371 2.6237 1.2195 0.8099 1.8543 0.6215 0.7157 2.4089 1.9857 0.4572 0.5834 1.0882 1.8761 1.4306 0.7442 0.5446 9.5906 1.8045 2.4879 0.8957 1.0136 0.8178 1.5875 2.0229 0.7080 1.6036 0.1486 0.2612 0.7151 0.4643 0.5417 0.6412 4.3282 0.6640 0.3202 hexadecasphingosine (d16:1)* 4.6124 0.7827 1.2665 1.9923 0.7147 1.7610 0.0541 0.9378 0.5739 0.7964 11.5830 0.7140 14.4569 0.3090 11.1721 0.1831 0.3124 0.1700 0.0541 0.3015 0.2749 0.6164 22.1295 2.9524 0.9971 4.8173 2.4678 0.3643 6.9985 0.8110 0.1174 3.5509 24.1436 0.3584 0.6196 1.2357 0.3834 1.3128 0.1613 1.2231 2.5304 2.7189 1.0912 1.2574 3.7475 0.3490 0.7418 15.9277 9.6961 0.3606 1.0822 1.8294 0.3516 11.5407 1.0784 0.4032 27.7558 1.0029 1.1936 0.0541 0.7311 0.2702 3.7620 0.9659 3.8663 4.8152 0.5946 0.1994 0.0541 0.3546 0.0541 0.0541 17.0174 0.2293 0.0838 hexanoylglycine 0.3340 0.3340 0.3340 0.3340 1.3036 0.3340 1.7294 0.3340 1.4809 0.3340 0.8877 0.3340 0.9052 0.3340 0.3340 7.2472 0.3732 0.3340 7.5294 0.5150 0.3403 0.3340 1.7048 8.8205 0.3340 0.3340 0.3340 0.3340 0.8983 0.3340 0.3340 1.2880 0.6454 0.3340 0.8308 0.3621 0.5784 0.3340 4.1444 0.3340 0.3340 1.5993 0.3340 1.0835 0.3340 0.3340 0.3340 23.4909 0.3340 0.3340 0.8283 0.9165 0.3340 23.4666 0.3340 0.6260 0.3340 0.3340 0.3340 0.8577 0.3340 1.3607 37.2675 0.8104 2.9821 0.3340 1.6610 0.5664 0.3340 0.3340 2.7351 0.3701 0.3340 0.3340 0.3340 hippurate 0.4810 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 1.1292 15.2463 0.1102 0.1678 0.1102 0.2175 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.2069 0.1102 0.1102 2.3003 0.1593 0.1102 0.1102 0.1102 1.1411 0.1218 0.1102 0.1102 3.0192 0.1102 1.1712 0.1102 0.1102 0.1102 0.1102 0.1102 0.1102 0.6322 610.1094 246.9103 0.1102 0.8708 0.1102 0.1102 0.1102 0.1102 43.0086 0.1102 0.1102 0.1102 0.2050 3.6252 histamine 1.3990 0.1524 65.0262 0.9014 0.0172 0.5428 2.5836 1.0864 0.0172 1.5211 0.0172 0.6934 0.2370 1.4393 132.5895 2.5175 0.1106 0.0201 0.5481 4.2961 3.5016 0.0497 51.4338 2.4317 0.6903 0.1346 0.5735 1.8386 0.0172 0.1980 0.0280 0.9604 1.0926 0.1917 1.5635 1.8853 0.2506 1.2235 0.0678 1.0396 2.2177 0.0328 0.1298 0.0172 1.3410 0.0942 24.6343 3.7532 0.2235 0.0420 0.0172 0.6097 0.0172 0.4453 0.0818 3.4321 2.6201 7.2470 3.1002 1.7752 4.9169 0.0725 5.4273 47.6541 0.8435 2.8947 6.8451 2.2591 0.0912 0.0172 0.0383 0.5886 51.2681 0.0905 0.0692 histidine 3.4551 0.5667 1.0564 1.7024 0.4964 1.2393 1.2888 1.1045 1.5459 1.8104 0.4025 1.2917 0.8215 1.9079 0.5366 2.2907 0.5804 1.6589 1.6925 1.7972 1.9127 1.4696 0.5317 1.0000 0.4356 0.6791 1.3182 1.5453 0.5331 0.8491 0.9321 1.0178 0.2971 0.4373 1.5760 0.9798 1.1573 1.5125 0.5138 0.8920 0.8523 0.6324 0.7341 1.2327 1.8953 0.6060 1.2110 0.3643 0.8504 0.8108 0.5416 1.2804 0.5772 0.5452 0.5713 1.9898 1.1996 2.1000 0.7597 1.4836 0.2326 1.4234 2.3411 1.0672 1.7508 1.8019 0.5167 1.5185 0.3588 0.8163 0.9788 0.9872 0.4926 0.6786 1.0945 homoarginine 0.1558 0.1558 0.1558 0.1558 0.1558 0.1558 0.1558 0.1558 0.1558 5.5407 5.1038 0.7781 0.1558 0.1558 1.2459 0.1558 0.1558 0.1558 0.1558 0.1558 0.6587 0.1558 0.7511 0.1558 0.1558 0.1558 0.1558 0.8776 1.2935 0.1558 0.1558 0.1558 0.1558 0.1558 0.1558 0.1558 0.1558 1.0894 0.1558 0.1558 0.1558 0.1558 0.1558 0.5864 2.2014 0.1558 0.1558 26.9331 0.1558 0.7568 0.1558 0.1558 0.1558 11.5952 0.5689 0.1558 0.1558 1.1600 0.1558 0.1558 0.1558 0.3758 1.0000 0.9813 1.1761 0.9078 0.1558 0.1558 0.1558 2.2809 0.1558 0.1558 7.4863 0.1558 0.1776 homocitrulline 2.4281 1.0857 4.5432 0.8668 0.7529 0.3785 0.6690 0.2123 0.6072 9.0113 2.7353 2.4064 1.5294 1.4270 2.2328 0.8534 0.7051 0.3885 0.8262 0.3066 2.5621 7.7375 0.6164 1.1714 0.8693 0.6882 0.8391 1.6311 0.8344 0.6347 1.4601 0.7592 0.4148 0.3955 0.3646 0.5201 5.2642 1.5472 0.5485 1.1984 1.8527 0.3667 1.6294 1.0000 0.9743 0.7980 2.2476 2.6554 3.1637 1.0584 1.3875 1.5461 0.2081 2.0238 0.3912 0.8524 0.6107 4.6746 4.0627 3.2916 0.2696 1.0377 2.2372 1.1400 1.2344 1.9074 0.4539 0.9731 0.3277 1.6792 0.8742 6.6178 2.6039 0.8952 0.2539 homoserine 1.4135 1.3347 0.4972 0.8516 0.2745 0.2745 0.4351 0.2745 1.0152 0.7795 0.4744 1.2119 0.7555 1.0032 1.4546 0.6645 0.7337 0.2745 0.8526 0.2745 0.2745 1.6686 1.8319 1.8324 2.7434 0.4986 0.9994 0.8664 0.3766 0.4710 0.5161 5.9158 0.5257 0.7907 2.2271 0.2745 0.2745 0.2745 1.4398 0.2826 0.7705 1.1828 0.9413 1.6458 4.8720 1.0006 1.1059 8.1043 0.6168 0.6887 1.2467 1.5030 0.2745 7.6426 1.3696 0.2745 0.8621 1.8272 0.6593 0.2745 1.3094 3.0224 0.6073 1.9472 0.7452 2.3968 1.9246 0.4988 0.7415 1.3091 0.4416 0.4231 3.0000 0.2745 0.2745 homovanillate sulfate 0.8302 0.0660 0.0660 0.1576 0.0660 0.0660 0.0660 19.8124 0.0660 0.6898 0.0660 1.0596 0.0660 0.0660 0.0660 0.0660 0.0660 0.0660 0.0660 0.0660 0.0660 4.1977 0.0660 0.0660 83.6697 0.0660 0.0660 178.4690 0.0660 0.0660 0.0660 0.1349 0.0660 0.0660 0.0660 0.0660 0.0660 33.6873 0.0660 0.0660 0.0660 0.0660 0.0660 0.0660 0.4254 7.3798 0.3365 1.7989 0.0660 1.7951 0.0660 0.0660 0.0660 0.9404 0.0660 0.0660 0.0660 8.8460 0.0660 0.0660 34.1875 0.1762 0.2864 47.0103 0.0660 0.8742 0.0660 0.0660 0.0660 0.4358 0.0660 0.0660 0.0660 0.0660 0.0660 hydantoin-5-propionic acid 2.6130 0.2650 0.6769 0.1403 0.6506 0.5478 0.5034 0.1403 1.6411 4.8620 1.0062 0.6679 2.6927 1.4551 0.9234 0.7652 0.7832 1.5179 1.5534 0.8267 1.0562 0.7102 0.8027 6.6863 2.7648 7.6496 0.2887 0.9650 1.9628 2.8910 0.9311 2.4397 0.6698 0.9501 0.9938 0.2735 2.2233 1.0338 0.3236 3.0877 1.2435 0.7211 0.4049 1.7833 9.4242 0.1403 1.3460 11.1495 1.1339 0.1403 0.7021 0.5744 0.3754 30.5393 0.8816 0.3850 0.5099 0.4948 0.7044 0.8441 1.9228 12.1297 7.4008 2.6846 2.9663 0.6416 1.5214 1.0832 1.1307 11.3022 0.3138 0.7187 0.5811 1.5967 1.2229 trans-4-hydroxyproline 0.8263 0.7800 0.8596 1.3048 0.6340 0.4171 0.4523 1.8216 1.5058 0.6998 1.5413 1.0000 0.6031 1.2120 0.9729 0.8081 1.2650 0.5347 0.3394 0.3875 1.2365 1.6121 1.1652 2.5198 0.5731 1.7464 0.7037 1.7444 1.6495 0.9405 1.8857 1.8118 0.3289 0.3368 0.2468 0.2300 0.9345 1.5518 0.9852 2.4661 1.7606 0.4608 0.4601 1.3388 4.4759 0.1570 1.2781 2.2637 0.8853 1.6975 2.1249 0.5684 1.6430 5.6961 0.5515 0.4994 0.5000 9.8114 0.5221 0.9114 7.5126 3.5288 4.1298 4.9770 0.7259 4.8782 2.3253 1.0792 0.8524 0.7494 0.9682 1.2018 7.6045 1.4111 0.4565 hyocholate 11.2236 0.8882 19.2756 1.8649 3.2886 0.6939 1.3298 6.8332 0.2523 4.2505 0.4788 11.6166 1.5691 0.5402 2.0660 0.4632 0.1718 2.9547 1.6843 0.9802 0.7227 1.2089 0.3102 0.5848 12.5903 3.4363 0.1718 10.4632 0.1718 1.3181 0.1718 8.2202 1.3434 1.2215 4.0787 0.8963 0.6328 6.9897 0.5962 2.3427 1.4470 0.5946 0.8279 0.5182 48.5545 0.7900 0.4501 0.6960 0.1718 0.9136 1.6549 7.5401 0.4315 1.4784 0.1718 0.5878 0.4752 14.0432 0.4620 0.2936 20.4332 0.1718 0.9205 13.8264 0.2564 6.7453 1.2496 0.1718 0.8051 0.5580 0.3822 0.4464 1.0198 0.3573 0.8356 hypoxanthine 2.0839 1.0717 0.6475 1.1524 0.9401 1.0960 1.0389 1.9880 1.8016 0.5270 0.3144 1.1654 0.3745 1.2852 0.9372 1.1016 0.8175 1.2725 0.6734 0.6083 0.8277 0.4940 2.5524 0.4061 0.7679 0.6646 1.4689 0.7137 1.1952 1.7990 0.9659 1.9261 1.1115 1.1645 0.7185 0.7329 0.7476 1.2243 0.5574 0.9806 1.1706 1.6866 0.5899 0.3490 1.0448 0.6753 1.5647 0.5150 0.3992 0.9716 0.6297 1.5709 1.0772 0.1198 1.3639 0.8607 1.0311 1.3214 0.9260 1.2524 1.0276 1.3852 0.8777 1.8066 0.8149 1.4018 1.6448 0.6076 0.9444 1.3738 1.0000 0.5132 2.9586 0.9164 1.3844 imidazole lactate 10.0257 0.8947 0.9942 6.2166 0.5927 0.3569 0.6507 2.0301 1.4040 2.4403 0.9659 1.1347 2.3510 2.8209 0.6861 1.6831 1.0372 0.9607 1.6944 0.6359 0.8527 0.4285 1.5766 5.4543 11.5752 0.4453 1.1547 0.9741 0.4558 0.6005 0.9049 1.7709 0.2720 0.5919 1.3188 0.5442 5.9987 0.3863 2.8028 0.3215 0.9176 0.4238 1.0153 0.9539 9.6422 0.5557 0.5595 6.1468 1.9314 3.2562 2.0620 0.2131 0.6033 17.3430 0.3082 1.0254 0.6131 9.0596 0.5531 0.5958 6.8711 9.9588 10.3249 0.5788 2.7058 1.3813 1.0000 2.3688 0.2986 14.2565 0.7393 2.7873 2.1044 0.6308 0.6913 imidazole propionate 3.2443 0.1377 3.3201 0.0895 0.9589 0.2262 0.7476 0.0562 0.8223 4.8557 2.6462 2.9840 2.0555 0.3153 0.2107 1.1291 2.6945 0.0319 2.8486 0.0843 3.7146 2.0824 0.8626 1.3151 3.8045 3.9477 1.5082 0.8701 0.5266 0.0245 0.1590 0.6528 0.0330 0.0646 0.0806 3.2544 2.7925 1.7147 0.4065 1.0031 1.8274 0.3013 1.0919 0.4220 4.3391 0.7723 1.0000 3.8935 1.2105 0.5916 1.7579 0.4074 0.3638 4.4824 0.4460 4.8510 1.3015 2.6724 0.2041 0.4856 4.0222 2.2476 1.4265 1.6323 1.1877 0.8627 0.4041 0.7708 0.0459 0.9673 2.4714 1.8323 3.2164 0.8602 0.2046 indole 0.1029 0.8712 1.0000 0.1029 1.0551 0.6045 1.9835 0.1029 0.1029 5.5323 0.1029 0.5626 0.5213 0.1029 2.1480 0.5961 0.1029 3.8627 2.1199 0.6378 0.1029 0.5790 0.1029 1.7051 0.1029 3.5804 0.3812 0.1029 0.1029 1.2632 0.4331 0.5613 1.0535 0.1029 0.1029 3.0215 0.8114 0.1029 0.1029 1.1528 1.1835 0.6141 0.4949 1.5250 2.9440 0.2225 1.7014 7.4409 1.9626 0.1029 0.3399 0.3720 0.1029 0.7768 2.4192 2.0433 1.3755 0.7053 0.4240 1.4985 0.1029 0.1029 6.9175 0.1029 0.1029 0.1029 0.1029 0.9027 0.1029 0.1029 0.4353 0.1029 0.1029 0.1029 0.2972 indole-3-carboxylic acid 0.9393 0.5174 1.0390 0.7746 0.7064 1.3855 0.1102 0.9822 0.9406 1.2030 0.8949 0.9249 0.1102 0.4194 0.4974 1.3051 1.1399 0.5818 1.4856 7.2540 0.1743 0.9345 0.5706 1.7362 0.3761 0.5741 0.8122 0.4884 3.6800 1.7080 0.3342 0.9650 1.3163 4.7169 0.8532 0.5160 0.1102 0.8373 3.5631 1.3141 2.8825 1.0319 0.4184 1.7788 0.8744 0.1102 17.3410 11.1851 0.1841 0.1102 0.9703 0.8567 3.1352 11.6944 0.9318 0.3728 0.4686 1.7048 0.4930 1.1707 0.8049 1.9040 3.5671 0.1102 1.0970 1.0178 1.3855 2.0967 1.9359 1.4968 1.2916 0.7333 5.9172 1.1929 1.9418 indoleacetate 0.1924 1.8375 0.5793 5.9624 0.2839 2.9783 0.1306 2.3116 1.9481 0.4034 12.9679 7.0538 0.3467 0.5053 0.2782 0.4442 1.1378 0.6097 0.6857 0.5942 0.3900 5.2041 0.7427 3.0525 1.3197 2.5257 0.3872 0.2654 0.5507 0.7189 0.4773 15.8220 0.7892 1.1413 0.1645 2.0068 3.6663 1.6858 0.7310 0.3299 1.2409 1.6969 0.9344 0.3651 0.1872 1.0058 1.3217 1.3614 0.1054 1.4192 1.2615 0.3441 0.5562 3.4780 1.0000 1.8163 1.8930 14.1754 0.0969 1.6008 4.5777 3.1643 2.4607 1.5087 4.1953 0.4259 1.6087 0.4347 0.9164 1.9291 0.2860 0.7360 39.9115 0.3205 0.2031 indoleacrylate 0.8500 0.7818 0.1620 3.0971 0.5045 0.1620 0.1620 1.7592 1.0000 0.6824 0.8777 0.3186 1.6469 3.4355 0.1620 0.1620 0.1620 3.0595 0.5836 1.0746 0.1620 0.2434 0.5099 0.1620 0.1620 0.2986 2.0281 2.7149 1.5407 1.1147 0.5014 1.5966 3.7742 0.9351 0.1620 0.2851 0.4206 1.0858 1.5113 0.1620 0.9533 0.3122 0.1620 0.6115 0.5027 0.1620 0.8621 1.3654 0.1620 1.2804 3.3763 0.2221 1.0071 5.9689 0.5046 0.1620 0.1620 3.8285 0.7087 1.4423 0.4722 5.7289 7.7391 0.3749 8.4325 3.6785 0.5386 1.2086 0.8814 6.2514 0.4842 1.0135 0.2830 3.9090 0.1620 indolelactate 2.8310 0.1743 4.0753 1.2333 0.8874 0.4148 0.4970 1.2899 1.0184 1.9099 3.4725 1.0984 1.7394 2.3687 1.1650 2.0329 1.1346 0.2956 2.0632 0.4500 0.9189 0.6153 2.4111 8.3398 16.3669 1.0238 0.7082 1.0000 0.6932 1.4811 0.1413 1.8274 0.1817 0.1048 1.0250 0.4393 0.9219 1.1080 0.2423 1.8479 2.5574 0.1685 0.2969 1.1227 2.9169 0.1774 1.4260 3.6101 0.7152 1.0091 1.1254 0.2057 0.1516 13.6731 0.2224 0.6387 0.4173 0.2062 0.2380 0.3299 4.5432 0.4859 0.7607 0.2837 0.8668 2.4353 7.5553 2.4085 0.2796 0.5181 0.6146 1.6171 3.9087 0.6317 0.0867 indolepropionate 2.3612 0.6958 0.7189 12.5895 0.4961 0.6040 1.1806 4.4047 0.6916 0.3921 0.7955 1.7834 2.4255 2.0017 0.4274 1.4605 3.2496 0.3036 0.3275 0.2475 0.3834 0.5786 1.2074 0.8876 0.0817 0.1536 2.4273 3.6329 0.7584 0.2580 0.1015 3.4120 1.7990 0.4125 0.2944 0.8935 2.8259 3.4718 4.0899 0.6481 2.2609 0.8714 0.9305 0.7142 0.6109 0.5773 1.8851 0.3698 0.4425 4.4638 3.9501 1.1424 0.2363 2.7014 1.0993 0.5249 0.8922 6.0118 1.0178 1.3231 5.3131 1.2868 0.4667 0.9953 2.9163 7.3393 1.0047 2.2930 0.2962 1.3428 0.3556 2.5352 1.1688 3.3582 0.0817 indolin-2-one 0.3120 0.5175 0.0661 0.7582 2.4041 1.7546 5.7297 0.1863 0.3031 0.0932 3.0076 4.0187 1.8681 0.0401 0.6578 1.3443 1.0324 1.4984 5.8174 2.5339 0.0545 0.0557 0.2613 4.8452 0.0187 1.9491 0.4409 0.0291 1.3520 2.0281 0.6607 0.0920 4.7887 3.2956 1.5473 0.1187 2.0982 0.6741 0.5760 3.1427 0.0724 0.8243 1.8430 3.4130 0.2760 0.0639 2.8896 2.6515 0.9526 0.0607 0.6896 2.0784 2.0160 1.1480 3.6724 0.1438 3.6325 3.8482 0.0469 1.8515 0.0092 0.0654 2.0150 0.0167 0.1695 0.0313 1.0000 0.8094 0.0430 1.7300 2.4342 0.0471 1.3091 2.1127 1.1725 inosine 2.1098 0.8125 0.6284 2.0644 3.7513 0.1254 4.9589 1.0000 3.9408 0.8298 0.6171 1.2100 0.7723 0.4799 0.5480 2.6863 0.4903 5.8208 6.2751 0.1868 1.1078 0.3272 1.6277 0.3027 0.3865 1.5014 2.6989 1.4535 3.0317 4.0238 1.1386 3.0328 0.9327 0.2808 2.7787 0.3031 0.8591 0.7305 0.1756 0.9741 0.5669 1.4776 1.1848 0.0965 0.0900 0.0673 3.8020 0.2611 0.1071 0.6165 0.4364 0.2846 0.4800 0.1154 3.8096 0.5505 1.0694 1.0429 0.4129 2.0853 1.3195 4.3655 0.9817 1.0347 1.3595 4.2793 3.0091 3.1266 0.1042 0.4426 1.3851 0.7114 18.0932 1.7841 3.7032 inositol triphosphate 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 1.0909 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.5110 0.2368 0.2368 1.1844 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2799 0.2368 0.2368 0.2368 0.2368 0.2368 74.3733 0.9091 0.2368 0.2368 0.2476 0.2368 0.2368 0.9023 0.2368 0.2368 0.2489 1.7950 0.2368 0.2368 3.3735 0.2368 1.2284 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 0.2368 21.6752 0.2368 0.2368 0.2368 0.2368 0.2368 Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.3988 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.2632 0.1831 0.1831 0.1831 0.4816 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 15.7808 0.9533 0.1831 1.4074 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.3091 4.9333 0.1831 0.1831 2.1443 0.1831 1.0467 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 0.1831 6.7298 0.1831 0.1831 0.1831 0.1831 0.1831 isobutyrylglycine 0.8562 1.3502 0.7172 0.9506 1.2191 0.5250 0.8624 0.4699 1.0964 0.9284 4.6381 0.7242 1.0004 0.6644 0.9807 0.7823 0.9145 3.6107 2.0056 0.6921 1.4469 1.9642 0.6249 1.8077 0.9433 0.3369 1.0382 1.0735 0.7595 3.7158 1.0417 0.5613 0.9301 0.5937 0.7160 1.0225 1.1181 0.5728 1.1824 1.3779 1.4614 0.7144 1.0887 1.5700 0.7512 0.4036 1.1196 3.1123 0.3369 1.1839 2.0651 0.4516 0.9613 2.8815 1.3275 0.6712 1.4414 1.1334 0.7483 0.8183 0.3568 1.8572 4.6273 0.5381 1.1067 0.7728 0.9612 1.1522 0.8024 3.6283 1.1696 0.9996 0.4462 1.3287 1.0161 isocaproate 2.5167 0.2472 1.2533 18.8501 1.1213 0.2472 1.8988 1.5268 0.9183 0.2472 1.2423 1.9831 3.1936 0.2472 0.8318 2.1904 0.6646 0.8618 3.9791 0.7015 0.5720 0.2472 0.2472 2.8248 0.2472 0.5721 0.7275 2.5105 0.3920 0.5050 0.2472 1.0899 0.3050 0.5075 0.2472 0.2472 0.2507 0.4376 0.4787 2.8646 4.5149 0.3154 1.2599 3.4050 2.7654 0.4405 0.2472 0.2472 0.2472 1.7189 1.9200 0.5667 0.2472 2.3969 0.9576 1.1172 0.4936 5.7501 0.7254 0.5885 0.2472 0.3260 1.3122 0.8382 0.9497 2.1501 1.3182 0.6626 0.2472 0.5460 1.0424 2.7049 0.2472 0.6932 0.2472 isoleucine 1.4820 0.3802 1.1520 0.9705 0.7322 0.7954 0.8320 0.6373 1.1082 1.2693 1.7367 1.1849 1.3782 0.9878 0.6382 1.2991 1.0335 1.1014 1.7369 1.1958 1.2742 1.1659 0.8258 2.4649 0.2902 0.6165 0.9771 0.9750 1.0070 1.2907 0.5162 0.6487 0.4973 0.5371 1.1408 0.7363 1.0508 0.9228 0.5205 1.4648 1.2607 0.6264 0.5682 1.0462 1.1948 0.2579 1.1702 2.3106 0.5974 0.6078 0.9188 0.8425 0.5315 2.8420 0.5813 1.0000 0.8771 0.9518 1.0094 0.7628 0.2760 1.0279 1.3741 0.7198 1.3302 1.3499 1.2199 1.3416 0.5741 1.4694 1.0362 1.1357 0.9423 1.1691 0.5239 isoleucylglycine 1.6025 0.8677 0.4853 1.4813 0.7327 0.5487 1.6158 1.0293 0.3041 1.7237 2.4041 2.5598 1.0422 2.6062 1.3022 2.3007 0.4328 0.9109 1.5629 0.2808 1.5853 0.8564 0.2185 0.9353 0.3088 1.5122 1.0183 1.6434 1.2205 1.0685 0.6646 0.3489 0.3344 0.0339 1.2103 0.7623 0.6942 1.1824 0.0557 1.5505 1.4495 1.4076 1.0820 1.2325 0.4439 0.5310 0.3450 2.9187 0.5893 0.5626 0.8006 0.4838 0.4556 0.1946 1.5975 1.1081 1.0785 2.8876 0.3741 0.5787 0.2643 1.4743 0.9559 1.0292 2.0098 1.5698 0.8598 0.9685 0.8409 1.5950 0.8065 1.0000 2.0590 0.4828 1.3411 isoursodeoxycholate 2.7280 0.9817 22.8329 1.2200 0.9891 2.0825 0.9815 1.6414 0.9411 3.2940 1.5136 6.1697 3.0311 0.6888 1.3488 0.2184 0.7317 0.4925 1.4554 0.3319 0.3504 0.8069 0.7567 1.5134 4.1008 2.7717 0.2424 26.1079 0.2890 0.6408 0.2596 10.7203 2.3839 0.6350 0.7867 0.5998 0.3721 7.5124 0.3580 2.4430 3.9000 3.2194 1.5275 0.3390 58.6044 1.3856 0.6683 1.8395 0.6357 1.3827 0.6262 12.2731 0.5389 6.9845 1.0000 1.5764 0.6988 36.2453 1.7043 0.9085 50.8112 0.3296 0.2372 33.2593 0.5613 8.7091 1.2789 0.5116 0.6910 0.2103 0.7545 2.0996 1.4140 0.2678 0.1327 isovalerate 0.8201 0.3313 1.0970 0.9348 1.2136 0.2390 1.5394 0.3724 0.7233 0.3087 4.4950 1.2821 1.0343 0.1729 0.3335 1.0414 0.4713 1.9245 1.4089 1.6266 1.0000 1.0617 0.1136 1.8165 0.3682 0.2451 0.5064 1.1013 1.5146 1.8051 0.1593 0.8732 1.7000 2.2031 0.3672 0.9776 1.0924 1.0446 0.6556 2.7883 1.9226 0.2413 0.3662 2.5699 0.7931 0.2054 2.2170 1.0389 0.3423 0.8984 3.0680 0.4348 0.6727 2.0432 0.7282 0.5156 0.2114 1.0287 0.8689 1.0613 0.4505 0.0970 0.5275 0.1545 1.3087 0.8416 2.2723 1.6922 2.5213 1.3940 0.9849 1.2631 1.2179 4.0870 1.2330 isovalerylglycine 0.6231 0.9881 0.7310 1.0832 1.4557 0.7503 1.1239 0.6535 1.2424 1.1451 3.8346 1.1193 0.9943 0.5366 0.7565 0.6850 1.0057 4.7096 1.6091 0.7660 1.0286 1.6394 0.8980 2.2430 0.6294 0.3029 1.0874 1.5539 0.9707 3.1495 1.3290 0.8698 1.0502 0.4955 0.8453 0.9093 0.9829 0.5796 1.3476 1.2654 1.7727 0.6842 0.6982 1.5035 0.6548 0.3769 1.2063 4.8952 0.9765 1.2899 2.1924 0.7577 0.8567 3.5510 0.8668 0.7141 1.3070 0.7151 0.6057 0.7555 0.2990 3.7551 6.1325 0.2990 1.1023 1.1129 0.8964 1.7070 0.9800 4.3334 1.0118 1.3171 0.4943 1.4925 0.7618 I-urobilinogen 13.6326 0.0238 19.3634 2.0186 37.2734 1.4014 3.9077 0.0238 0.7407 3.2524 9.5405 8.5024 0.2553 0.2589 0.2770 0.1534 0.0864 0.0238 1.0039 0.0238 0.9815 10.0173 0.1857 0.9961 15.1471 5.3350 0.0238 1.8274 0.2829 0.0238 0.0238 10.5328 0.1527 0.1801 0.0238 14.7443 0.3300 4.0248 0.0238 0.1969 0.5065 0.0986 2.1383 5.3566 40.0651 0.1404 1.2578 0.0914 0.1067 1.9285 0.0238 1.1017 0.0238 1.5920 0.1445 2.1421 0.0238 1.5550 0.4775 24.0459 0.4859 0.0238 0.0238 13.1371 0.9300 14.8755 0.2346 0.5438 0.0714 0.0238 0.1280 0.1471 2.0824 0.8755 0.0238 kynurenate 1.2440 3.1011 5.1602 1.8337 0.2588 0.2857 0.2649 3.5673 0.9421 4.1748 0.5315 3.8846 3.0165 7.6733 0.1578 0.8072 3.5219 0.9214 0.3771 0.2762 0.0805 0.3735 0.7369 4.9646 0.2855 0.1993 3.2579 2.5273 1.5929 4.2542 0.2050 0.4948 0.1457 1.0146 0.0869 1.2549 1.6355 3.9157 0.2363 4.2735 0.1867 0.0616 0.1814 4.6995 0.2476 4.7334 4.6206 5.4065 0.2844 2.4292 0.5630 0.2786 0.6260 8.9236 0.1798 0.0693 0.3075 1.1697 0.2759 0.1696 0.3149 3.3705 5.1635 1.1479 3.2968 4.5149 3.3705 4.0935 0.1268 4.3379 0.7667 1.0000 2.7220 1.1721 0.9132 kynurenine 0.7839 0.2757 0.7647 0.2757 0.3618 0.2757 0.2757 0.2757 0.2757 1.1329 0.2757 1.5543 0.5134 1.1758 0.2757 0.7072 0.2757 0.2757 0.2757 0.7783 1.3720 0.9774 0.2757 0.9941 3.2745 1.2917 0.2757 0.6896 0.2757 0.2757 0.2757 0.8680 0.2757 0.2757 0.2757 0.2757 1.4398 0.2757 0.2757 0.2757 0.2757 0.2757 0.8891 0.2757 2.9552 1.1813 1.0972 2.2282 1.2862 1.2909 0.6069 0.2757 0.2757 2.7081 0.6389 0.2757 0.2757 2.0313 0.2757 0.3020 0.6096 1.8560 1.6096 0.2757 0.2757 1.4764 0.7472 1.0000 0.2757 1.8412 0.2757 0.9815 0.6222 0.2757 0.2757 lactate 3.6502 0.3073 1.4070 1.3117 0.5473 0.4918 0.6443 10.5903 0.7996 1.0620 1.0968 3.4601 1.1149 3.4870 0.9468 1.1242 6.5866 0.4341 0.8966 0.3229 0.6402 1.4815 6.4787 3.6947 10.7037 0.5951 1.0946 2.1935 0.6723 1.4426 0.5941 22.7640 0.5230 0.3717 0.5427 0.3116 19.8060 1.0000 1.0077 1.4962 1.4146 0.3988 0.4981 1.2410 0.9259 0.6334 4.4387 1.7232 0.8123 1.9775 1.3076 0.6701 0.8084 6.7261 0.5793 0.8654 0.8111 0.7171 0.4254 0.2844 3.8943 0.7325 0.6169 0.7336 0.4507 2.6513 2.0384 1.1064 1.0842 1.5082 0.3667 0.7484 4.7566 2.4250 0.5121 lactobionate 1.7213 0.5718 2.1650 0.9200 0.4642 1.9430 0.2823 2.4228 0.6380 1.1699 0.2823 1.0325 0.5118 1.6911 0.7364 0.7851 0.5012 0.7332 0.6444 0.2823 0.3809 1.3843 1.2012 1.5420 23.4749 0.9762 0.2823 1.2028 0.2823 0.2823 0.6888 0.2823 0.2996 0.2823 0.2823 0.7346 4.3489 1.0000 0.9432 0.2823 0.8913 0.3090 1.6692 1.2345 1.0149 0.5104 0.9452 3.2241 1.1310 1.7962 1.4550 0.4500 0.2823 0.2823 0.4025 0.2823 0.7260 0.9714 1.1845 0.4602 10.3393 1.4936 5.2592 3.2796 0.2823 1.5824 0.2823 1.1344 0.2823 1.3421 0.2823 1.1047 0.8739 0.4156 0.4046 lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)* 3.7296 0.1451 0.1451 0.4692 0.1451 2.3526 0.1451 1.0834 0.1451 0.1451 0.6833 2.5048 2.1109 1.4420 0.1808 3.3062 0.6441 0.1451 0.3233 0.4582 3.6125 5.4962 0.1451 2.3142 1.3499 0.1451 0.1451 1.1398 0.2469 0.1716 0.9131 0.1451 0.1451 0.1451 0.2458 7.8207 3.1396 2.5109 0.1451 4.2415 0.6453 0.6638 0.2812 0.1451 15.9580 0.7094 0.7753 0.1451 0.1926 1.3166 0.1451 2.5841 0.1451 0.8008 0.7831 0.5320 0.1451 5.8200 0.1451 0.1451 2.2454 0.1451 0.1451 1.8616 1.0000 0.4751 0.3905 0.2742 0.1451 4.1979 0.1451 0.9122 1.1651 2.5291 0.9851 lactosyl-N-palmitoyl-sphingosine (d18:1/16:0) 3.3578 0.0646 0.2803 0.5726 0.0393 3.8017 0.0898 1.1298 0.0792 0.3119 1.3623 2.6175 3.3306 1.3032 1.0971 3.3865 1.0222 0.0393 0.5585 0.8718 4.4570 6.2082 0.0393 2.7008 1.0701 0.2870 0.0393 1.1421 0.3329 0.5796 0.6609 0.5914 0.4613 0.2171 0.6619 9.6704 2.9602 3.5693 0.2367 4.5721 0.8593 1.1078 0.4470 0.4131 18.0210 1.0248 1.0605 0.1499 0.2949 1.2065 0.2943 3.8762 0.0393 1.3591 1.0452 0.8989 0.2992 3.6068 0.2395 0.1858 2.0101 0.0518 0.2437 2.2420 1.0000 0.9696 0.4002 0.5926 0.0393 4.0222 0.0393 0.7250 2.3114 2.8889 2.2707 LAHSA (18:2/OH-18:0)* 0.3517 35.7140 1.4647 0.5085 0.1924 1.3162 13.2606 12.5711 1.4794 4.2555 0.2137 1.0000 0.1907 0.3404 3.6173 0.3291 3.9400 0.5337 0.0922 0.7593 0.0928 1.2388 7.1124 4.8247 0.7504 1.1099 1.6065 2.9296 0.5910 1.3974 0.5668 1.9925 0.6828 0.4058 0.8378 0.6244 1.7242 0.4464 1.8250 0.3556 0.3358 9.5819 2.5275 0.5465 1.7540 19.7981 1.4601 0.1885 0.4030 0.5023 0.9654 0.3141 33.9066 0.3307 12.8458 0.2698 22.4176 3.2565 0.1128 9.3454 1.1719 21.3415 5.1889 8.2230 0.2118 0.2581 0.1826 0.7677 1.1269 4.7565 0.6043 0.1120 1.0693 0.3144 1.0810 lanosterol 0.6693 0.8471 0.9858 0.9891 1.4069 1.6695 1.6600 0.5684 0.6737 2.4640 2.3090 0.5927 0.7759 1.0148 1.8618 1.1944 0.7037 1.6320 0.9068 1.8211 0.5240 0.9247 1.6596 2.6680 0.7789 1.5158 0.5990 0.8635 1.7716 1.5827 0.3799 1.1606 1.3340 0.9823 1.4518 0.7284 0.5938 0.7800 0.7921 1.4359 0.9720 1.5875 0.7543 0.7076 1.0391 0.2870 1.0000 2.3374 0.5349 0.4950 1.4695 1.4264 0.4100 2.0114 1.2347 0.9079 0.7014 0.6925 2.1811 0.9596 1.0122 1.1567 2.8748 1.5435 1.1135 1.5065 0.8204 2.0867 1.3274 0.4301 0.9033 0.5313 1.5831 0.5579 1.1159 laurate (12:0) 0.4263 1.5983 0.3421 0.3861 1.0657 2.0916 1.6939 4.7588 80.5354 0.7801 1.2568 0.4862 183.1168 0.4174 1.0000 2.2319 515.7828 0.9102 1.5913 4.1536 0.4289 1.4346 0.6199 0.7523 0.2929 1.5737 0.6805 0.5109 1.7075 2.1253 0.3984 0.3984 2.9581 1.4452 111.4292 2.4998 0.3035 1.1088 0.3340 0.8297 1.0550 3.0964 1.0339 2.3703 0.5649 0.4759 17.7219 1.5449 0.3677 0.2386 77.7920 0.4203 0.5838 0.4847 0.6776 0.2312 0.4704 10.2723 1.6610 0.3963 1.4088 0.7536 0.7842 1.1458 0.7253 74.9725 1.1375 0.5944 1.1697 0.5583 0.4231 0.2580 0.9383 4.7744 1.1034 laurylcarnitine (C12) 1.0133 1.9659 0.1576 0.0821 0.0821 2.4544 0.0821 0.0821 0.0821 0.4727 0.0821 0.0821 0.0821 0.0821 1.6252 0.0821 2.4665 0.0821 0.9925 0.0821 0.0821 3.0417 0.0821 0.4559 76.1892 0.0821 0.0821 0.1961 0.0821 1.2873 0.0821 0.7697 0.9582 0.4434 1.5881 1.0075 0.2156 0.9489 0.5442 0.0821 0.0821 1.2506 0.0821 0.0821 3.6063 0.0821 0.0821 0.0821 0.0821 0.0821 1.1138 0.0821 0.2652 1.0995 1.4704 0.0821 0.0821 0.0821 0.8450 0.5357 4.2598 0.2111 0.0821 0.4835 0.0821 0.0821 0.9263 0.0821 0.0821 6.9710 0.0821 0.0821 3.4703 0.8822 5.2141 leucine 1.4812 0.4732 1.1491 1.0344 0.7048 0.9271 0.8735 0.7347 1.2197 1.3686 1.6316 1.3058 1.2351 0.9928 0.6478 1.3411 0.9670 1.1566 1.8737 1.2250 1.4082 1.1480 0.7332 2.2786 0.4022 0.7069 0.9367 1.0000 0.9336 1.2833 0.6197 0.6450 0.4578 0.5716 1.0901 0.7452 1.0390 0.9694 0.5336 1.4135 1.3009 0.7745 0.6304 1.0016 1.1742 0.2808 1.1206 2.1517 0.5897 0.5888 0.9623 0.9212 0.5394 3.2327 0.6448 1.0680 0.9821 1.1604 0.9304 0.7497 0.3063 1.0549 1.4936 0.7823 1.4348 1.3987 1.1395 1.3373 0.5590 1.3878 1.0279 1.1588 0.9579 1.0990 0.5944 leucylalanine 2.1747 0.5795 0.6134 3.5143 0.5468 0.8059 1.5916 2.3336 0.4807 1.7215 2.6578 3.7996 1.0000 2.3679 1.8193 1.8976 0.9858 0.4797 0.7763 0.4882 2.9570 0.5668 0.1967 0.4641 1.2435 4.2923 0.5179 2.0870 1.4389 0.6708 0.8880 1.8191 0.3474 0.2083 0.8436 0.8789 1.1849 3.0055 0.1250 2.3961 0.8555 1.7365 1.7447 1.2455 1.0459 0.7181 0.3641 2.0502 1.1739 0.6855 0.7819 0.4427 0.3324 0.4664 4.9474 1.9406 1.3959 2.2454 0.5746 0.6275 3.0296 0.8335 1.1945 2.4184 2.0498 4.0683 0.9884 0.7523 1.6311 0.9231 0.8897 0.6593 3.1086 0.4890 1.8778 leucylglutamine* 1.9035 0.4489 0.0869 4.0022 0.2977 1.0833 1.5180 1.3446 0.3224 2.2426 2.4675 3.6917 0.8357 1.4893 0.8018 1.8200 0.8893 0.3797 0.4213 0.3683 2.3242 0.6989 0.1221 0.0869 1.2597 3.3656 0.0869 2.0791 1.3276 0.4316 0.8863 1.1761 0.1382 0.3578 0.6046 0.9725 1.1361 5.2077 0.0995 1.7653 0.9044 1.0541 1.3676 1.1143 1.5704 0.6626 0.8169 2.0751 0.9141 0.5782 0.5689 0.7260 0.2679 0.5737 3.2171 1.4020 1.0776 2.9503 0.2180 0.5910 1.8837 1.0000 1.3518 2.2796 2.7269 3.7274 1.2251 0.6301 1.2877 0.9591 0.9226 0.9963 1.7853 0.4620 0.7399 leucylglycine 2.6084 0.6843 1.1116 3.0623 0.4819 0.9420 1.5027 1.6236 0.4437 1.5239 2.4552 3.2092 0.9906 3.1290 1.7399 2.9291 0.6246 0.6827 1.1293 0.5824 1.9720 0.5783 0.2107 0.5308 0.8162 3.1058 0.4166 2.4005 0.9357 0.9343 0.4177 1.1595 0.4145 0.1683 0.6699 0.8750 1.3174 2.0297 0.1836 1.6826 1.0000 1.0576 1.1642 1.2777 1.4301 0.7108 0.5136 2.5294 0.9667 0.5997 0.4237 0.4222 0.2124 0.9097 2.5699 1.3489 2.1937 2.4937 0.6963 0.8641 0.8208 1.1053 0.7358 1.5894 1.5246 2.6858 0.7749 1.0327 1.3309 1.0002 1.0366 0.5603 2.6257 0.3532 0.8280 levulinate (4-oxovalerate) 2.0104 1.8562 1.2928 1.4083 0.5650 0.3064 1.0000 1.5344 1.1731 0.8372 0.9879 1.0434 0.9661 0.4304 0.6736 0.4819 0.4605 1.6378 0.8513 1.5169 0.6729 0.6543 3.0849 2.2089 0.8746 0.3168 1.2907 4.5114 0.8782 0.5660 0.4270 1.8748 0.4571 1.6864 0.7583 0.9841 2.5396 1.1197 10.4116 0.3064 0.6224 0.6875 1.1574 0.5145 1.0581 0.3064 1.3589 1.3914 0.7020 1.4772 0.7752 0.4133 0.5213 1.9378 1.0606 0.3064 0.3428 0.7363 0.5908 0.3064 1.5689 0.3655 1.1824 2.9683 2.4214 1.6839 1.1674 0.8697 0.8365 0.8371 0.4026 7.9463 1.3580 1.4879 1.3318 lignoceroylcarnitine (C24)* 0.8949 0.5273 0.9411 0.3950 1.6904 0.8316 1.5780 0.5155 2.7765 1.3186 0.5956 1.2132 0.3643 0.2985 1.9706 1.5380 1.3344 1.1431 0.5688 2.2525 0.6928 2.2724 1.4926 4.1812 0.7153 1.1524 0.5337 1.4312 0.2738 1.5847 1.5616 0.4436 0.8324 0.8803 1.4850 1.2208 0.2715 0.3328 0.4503 2.2881 0.9308 1.8620 0.5131 0.3336 1.4223 0.2715 0.8556 2.8750 0.3215 0.4784 1.0904 0.7589 0.5520 1.4525 1.1160 0.9469 2.3097 1.3241 1.0772 0.8375 1.0231 1.2702 0.9769 0.8840 0.6247 0.5581 2.7987 1.2839 1.3142 1.6164 0.5717 0.8040 2.1249 0.4943 2.1703 linoleamide (18:2n6) 0.5025 44.0424 0.3979 0.6785 0.8785 0.3983 1.8647 1.5569 1.1762 0.5557 22.2341 0.9066 0.7836 0.5790 2.1496 0.6755 2.8321 3.6476 2.2369 0.5064 0.3486 0.9425 2.0607 0.8171 0.5465 0.6979 0.9246 1.1752 0.4033 1.8066 0.4869 0.8386 0.7116 1.1924 0.9752 0.6585 19.0267 0.5757 1.5615 1.0000 1.1753 8.4376 1.3334 1.2561 0.4221 0.7447 2.3344 2.8103 0.3379 0.3424 2.2490 0.5313 11.9900 3.5697 7.5634 0.5265 2.4216 1.1109 0.5291 8.2201 1.2662 2.0323 7.3600 2.4459 0.8068 0.6970 0.3824 0.5842 0.5894 17.4309 0.9042 3.4679 2.8675 1.4429 2.9912 linoleate (18:2n6) 0.7572 6.0033 0.5127 1.7420 0.1305 0.6923 0.7896 2.4478 2.9449 0.2232 2.2420 1.5957 1.1949 1.0050 1.1015 0.2727 3.4057 0.8166 0.7429 0.2798 0.3735 3.7932 0.3401 0.9456 0.3432 0.7055 0.6501 3.5381 0.5887 0.8441 0.8695 0.3811 0.2929 0.9545 0.8502 0.4773 2.2142 1.2230 1.8883 0.5612 1.5553 2.2604 1.8331 0.9025 1.0000 0.7944 0.7874 0.1433 0.2567 1.2487 3.3542 1.2270 2.9313 1.5580 1.8171 1.0538 1.5600 3.2196 0.3200 1.5588 1.1467 2.3468 0.7832 2.0552 1.8113 1.0706 0.6410 0.2149 0.3895 5.4579 0.1663 1.5918 0.2660 3.0697 1.2096 linolenate [alpha or gamma; (18:3n3 or 6)] 0.9443 7.2773 0.5560 1.8452 0.1196 1.0000 0.5515 9.3050 2.4227 0.1667 1.1843 6.5402 1.4614 2.5698 0.1636 0.2480 5.5120 0.0950 2.8247 0.1446 0.1293 1.2909 0.1741 1.3176 0.4077 3.2236 0.5307 12.9895 0.3775 0.1100 0.3349 1.3618 0.2663 0.5042 0.6365 0.1635 1.4728 3.3800 30.2308 0.4036 1.1444 0.3299 8.4166 2.8039 0.8761 1.4717 0.4425 0.1933 0.1810 2.8723 1.6879 0.5859 17.1578 0.6551 1.4010 4.7600 0.8959 2.6126 0.2248 0.0634 1.6317 29.1513 10.8022 1.3110 1.8386 0.5311 0.4741 0.1192 0.2222 1.0749 0.0645 4.2134 1.3614 2.4149 0.5436 linolenoyl-linolenoyl-glycerol (18:3/18:3) [2]* 0.2894 11.9803 1.0538 1.4679 0.4174 3.0632 0.7273 7.8415 0.2659 0.4314 0.1176 86.3018 0.6102 2.8581 0.1176 0.3460 2.5979 0.6676 139.8361 0.6433 0.1343 1.3597 0.1176 0.2652 0.9462 22.9552 2.7594 1.6153 0.2247 1.2932 0.4473 6.1396 0.2255 0.2747 0.7076 0.2137 19.8043 12.5167 337.9768 0.1176 4.4039 0.2280 30.8328 25.8657 1.1423 6.4038 0.4354 0.1176 0.6231 0.8580 0.2757 2.4006 72.7323 0.7276 0.1176 47.7891 0.1624 0.2839 2.7997 0.4415 52.5728 114.3870 500.1259 0.5702 1.1039 0.5246 0.3358 1.6123 0.1176 0.3799 0.1176 40.3300 0.8465 4.0918 0.6977 linoleoyl ethanolamide 6.6092 1.2927 1.1885 4.1912 0.0566 1.3535 0.0897 2.1175 1.3411 0.2599 6.7112 1.5584 0.8848 0.4892 0.2736 0.0956 1.9673 0.1027 0.2021 0.2648 1.0809 2.9307 0.6478 7.2137 30.7075 3.5121 0.2072 1.9068 0.5158 0.1127 0.1929 2.7955 0.3607 0.4657 0.2810 0.5453 2.5042 31.7929 0.3524 1.4326 0.3114 0.1986 0.3229 0.5695 93.2337 0.4177 1.5897 0.5879 0.7945 12.9108 1.6126 0.9659 0.5526 3.6220 1.0313 4.6505 1.0000 13.1316 0.3809 0.1800 4.7002 0.0828 1.0401 14.6774 1.7808 3.8321 2.8335 0.7517 0.0979 0.7798 0.0708 1.8428 1.2548 2.2763 0.1845 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* 0.9996 0.3766 1.1718 1.5874 0.2346 0.2350 0.5525 1.0004 1.7309 0.3478 0.2346 1.5374 0.2346 1.1463 0.2346 3.7573 0.8934 1.4010 0.5349 0.2346 0.2346 1.6894 0.2346 2.9550 0.7229 0.2957 0.2346 0.9701 0.9556 0.7802 0.2346 1.3708 0.2346 0.3084 0.6479 1.3867 1.1862 0.2346 0.2346 0.2346 1.0304 1.5108 0.4947 0.2346 0.2346 0.2346 0.9644 2.5679 0.6377 1.5038 0.9754 0.7553 0.5865 0.2346 1.3134 1.2558 1.8258 1.1526 0.2346 0.8344 0.9557 0.2346 0.2346 0.7519 0.2346 0.8914 1.9725 1.7527 0.2346 1.4695 0.9074 1.3911 3.7330 0.9791 2.7989 linoleoylcarnitine (C18:2)* 0.9323 0.6366 0.2992 0.8060 0.0572 1.5315 0.0572 0.7757 0.0572 1.8862 0.0572 4.0899 0.3956 0.3401 1.4847 0.0572 0.7974 0.0572 0.2725 1.9005 0.0572 1.6253 0.0572 0.5796 28.9898 2.8554 0.0572 5.3345 0.0572 0.3972 0.0572 6.0695 0.0572 0.2207 2.9107 0.4734 0.2077 2.4715 0.7444 0.0572 0.0572 0.4139 0.0572 0.0572 30.6544 1.7144 0.0572 0.0572 0.0572 1.2946 8.0683 0.0572 1.0677 0.6684 0.6829 0.3013 2.5761 1.2812 0.1182 0.2726 3.8891 0.0572 0.0572 21.1048 0.7895 0.4885 0.0572 0.0572 0.0572 8.8616 0.0572 1.9034 2.9201 0.4203 3.6076 linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]* 0.3812 12.9796 1.6790 3.9959 0.1415 2.9957 0.3774 11.0496 0.7261 0.3801 0.2362 11.2115 1.5028 2.3326 0.1876 0.1429 6.4192 0.3138 11.4375 0.2074 0.0831 8.9678 0.0127 0.2708 0.4934 2.1907 2.1069 2.7648 0.0658 0.3387 0.5507 0.4826 0.2771 0.2335 0.4908 0.4032 8.1584 3.0843 23.0725 0.0127 8.7741 1.5297 15.4396 4.6784 1.1012 5.0920 0.8461 0.1397 0.2131 0.3722 1.3826 2.0876 10.6369 1.0000 0.2486 3.4983 0.3166 1.0669 0.3938 0.1490 3.6174 38.9830 15.5251 1.2561 2.9573 1.4040 0.6659 0.3435 0.2640 0.8230 0.0127 2.0264 0.1755 9.4943 0.5771 linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* 0.3925 4.7559 1.1108 3.9378 0.3064 5.0573 0.4312 8.6425 0.2981 0.6229 0.0932 10.3525 1.6768 2.0808 0.0831 0.2399 3.5969 0.3831 21.9966 0.1958 0.1393 5.2797 0.0651 0.2730 1.5257 4.0455 4.4856 1.4510 0.0774 0.5918 1.2214 0.6760 0.4832 0.2253 0.6432 0.3377 7.9308 4.2310 21.2445 0.0651 4.7919 0.5552 4.6391 9.1371 1.9220 4.5231 0.6411 0.0660 0.4035 0.5024 0.8892 3.1472 6.3914 1.3920 0.2720 3.1733 0.2770 1.2066 0.7483 0.2371 5.3958 18.1184 30.7802 1.2436 2.2132 1.1571 0.4812 0.5802 0.3098 0.1916 0.0708 2.6567 0.1299 5.2776 0.4907 linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* 0.1853 13.6159 1.4478 3.6973 0.0864 3.3019 0.3469 2.0830 1.3773 0.2630 0.2082 4.2395 1.0000 2.3092 2.0599 0.1028 4.8106 0.1019 1.8986 0.1622 0.1768 16.0299 0.0156 0.1796 0.3096 1.4074 1.1035 0.9955 0.0599 0.1564 1.5564 0.0759 0.2014 0.0963 0.2421 0.8235 5.9772 1.1942 0.7479 0.0258 9.0107 5.0876 6.5254 1.0740 1.0044 2.3107 0.7301 0.0331 0.1517 0.1424 7.1159 3.5139 0.9455 2.2502 0.1680 1.6877 0.2400 1.8673 0.4346 1.7866 2.7296 4.0176 0.3494 1.4446 1.4887 3.2003 0.4228 1.1737 0.2882 5.8797 0.0208 0.7705 0.1743 12.3938 0.4081 linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* 0.2091 0.0311 0.7627 2.8809 0.1617 5.2939 0.2794 1.8915 0.4779 0.2867 0.0311 2.2424 1.4255 1.3722 2.9016 0.0739 7.2629 0.0515 2.9339 0.0938 0.1662 16.6827 0.0311 0.1160 0.5430 1.7941 3.1089 0.0311 0.0311 0.0311 3.0118 0.0311 0.1943 0.0311 0.3631 0.7951 3.9388 1.1396 1.2701 0.0311 6.5572 2.0715 0.0311 0.0311 0.9995 0.0311 0.5959 0.0311 0.1863 0.0923 6.4533 4.3774 0.0311 3.9327 0.1383 0.0311 0.1428 0.0311 0.2996 1.1140 3.3877 3.3917 1.2233 0.6891 1.0005 0.0311 0.6205 2.2837 0.1589 2.6124 0.0311 0.6043 0.0565 11.1659 0.2732 liquiritigenin 1.2986 0.0863 0.0863 28.8124 0.0863 0.0863 0.3318 0.0863 0.0863 4.8673 0.0863 49.8396 0.0863 4.1271 0.0863 0.2388 0.0863 0.0863 0.0863 0.0863 0.0863 0.0863 0.1364 0.3098 0.0863 0.0863 0.0863 2.2220 0.7865 0.0863 1.7165 0.3245 0.0863 0.0863 0.2436 0.0863 0.0863 0.0863 1.9453 0.4452 0.0863 10.9818 3.3955 0.0863 6.8306 0.0863 0.0863 0.0863 12.8645 0.4670 0.2814 0.2471 0.0863 0.0863 0.1278 0.0863 0.0863 0.0863 1.2027 0.1955 0.0863 1.1136 0.9775 0.0863 1.0225 14.0883 0.6450 0.8139 0.0863 4.0564 3.8514 0.7398 0.0863 11.0574 0.3285 lithocholate 1.6356 0.2972 0.0206 1.8089 2.2500 2.7601 1.4807 0.5262 0.5317 2.5202 4.6949 1.5024 1.4625 0.7022 2.1636 1.7372 0.3391 0.7928 2.7494 1.1782 1.2948 2.0867 0.5711 3.4284 0.0020 3.2630 0.3369 0.2001 0.4106 1.8009 0.1327 1.2246 3.3135 1.3592 1.3263 0.5055 1.0000 1.0119 0.5963 1.4012 2.3844 1.8795 0.5932 0.7743 0.2699 0.3005 0.0866 1.0400 0.5292 1.0396 0.6542 1.3178 0.1979 1.2846 1.0967 1.1100 0.5940 0.8571 0.7629 1.0076 0.0563 0.4574 0.2708 0.0095 0.7126 1.7089 1.4925 0.8123 0.6750 0.1598 1.4955 0.6295 2.5941 0.6163 0.4696 L-urobilin 0.0054 1.7329 0.2617 0.8513 2.3654 0.4619 2.1380 0.9181 2.6804 0.0232 3.1000 1.2092 1.8683 0.0335 2.5540 1.6963 1.6618 1.7708 3.0949 0.4299 2.2242 0.0054 1.3438 0.8256 0.0054 0.2839 1.6068 0.0417 1.3952 1.6216 0.7302 0.4790 2.3905 2.1471 1.0000 0.2747 1.8088 0.2535 0.8813 0.9995 1.9464 1.5072 0.2852 1.3286 0.0250 0.9087 1.4815 0.6828 0.6981 0.0159 0.4958 1.9749 0.3107 1.5440 2.8736 0.1815 0.5905 0.0084 0.5479 0.2332 0.0054 0.0939 1.2051 0.0054 0.9902 0.0071 3.3621 1.5283 1.3951 0.2185 1.3806 1.0749 2.8359 0.1279 1.5149 lysine 1.7961 0.6843 0.6687 1.1199 0.5400 0.8641 1.0822 0.7721 1.0228 1.8158 1.5697 1.6025 1.8026 1.4881 0.3924 1.4004 1.0000 1.1359 1.5404 1.0145 1.3646 1.2217 0.7923 1.5070 2.5503 0.8868 0.5923 1.1652 0.9957 0.8700 0.6287 0.3398 0.2836 0.5530 1.3211 0.6945 1.6315 0.9676 0.5775 1.0518 1.7251 0.6519 0.9781 0.8837 1.1078 0.3566 0.6659 2.1625 0.8571 0.6680 0.9087 0.9915 0.4071 3.3389 0.3254 1.3058 1.2848 1.8893 0.5691 0.9149 0.2610 1.4342 1.3736 0.6012 1.5891 1.7420 0.6840 1.7892 0.3301 1.2562 1.0068 1.0421 0.7872 1.1014 0.3576 lysylleucine 3.8240 1.6778 0.5879 10.7688 0.6734 2.0758 0.9842 5.4028 0.8253 0.7859 1.4872 3.0908 0.5690 1.9248 1.0630 3.5757 3.0439 0.7519 1.2222 0.7879 1.2272 0.2990 0.2651 0.4021 4.7110 4.3457 0.5371 4.2554 0.9832 0.8283 0.5078 6.0455 0.4866 0.2872 0.8454 0.6393 1.4600 2.2317 0.4307 2.4957 0.8909 1.3071 1.6916 0.8401 3.1995 0.7253 2.7049 4.4037 0.6541 0.6960 0.5973 0.3479 0.3071 1.0000 2.0499 3.4495 0.8733 1.8159 0.3855 0.6376 4.2562 0.9898 2.1002 3.8445 1.9200 7.3962 0.7497 0.4299 2.7144 0.7769 0.4863 0.3228 3.4809 1.1269 1.9234 malate 3.5091 1.0000 3.8060 2.7338 0.9010 1.0518 0.6914 1.9177 3.1995 1.3388 0.8069 0.8655 1.0689 2.9146 2.0138 1.5800 0.3309 0.8586 0.4636 1.5496 0.2677 0.8559 0.5305 0.7030 4.3095 1.4744 1.7652 2.0652 0.3494 3.3788 1.3197 1.7481 1.2281 0.4108 0.9804 0.6147 0.9042 1.6649 0.5371 1.5089 0.3349 1.2051 0.9922 0.8726 0.1754 0.2361 0.6167 0.7120 0.3972 1.4641 2.0098 0.8973 0.4827 0.3636 1.2466 0.6640 0.9974 2.0342 0.9999 1.1319 0.5236 0.9899 0.4573 1.7662 0.4054 2.9007 4.3074 0.7497 0.7292 2.6952 1.6656 1.2185 1.8095 1.0872 1.0308 malonate 3.8959 0.6622 1.7167 1.7800 0.9686 0.6846 0.5225 6.0668 1.1812 2.3838 0.5934 2.8281 0.8825 2.1762 0.7619 0.7704 0.9871 0.9928 0.9163 0.5441 0.6039 3.1686 0.7481 1.0679 16.9135 0.7265 1.3308 2.8122 0.9349 0.7307 0.4266 1.0328 0.5911 0.6213 0.6952 0.6529 2.2001 3.7326 1.1866 0.6119 3.8041 0.5655 0.9953 0.5467 2.3698 1.1502 1.3898 2.0441 0.9473 1.3660 1.7485 0.9692 0.4455 3.3084 0.7961 0.9617 0.6907 1.3206 1.0000 0.7624 4.1282 0.5374 1.2323 38.7059 1.1868 2.1778 1.7110 4.7002 0.4065 46.4535 0.5477 1.1550 2.0852 1.3593 0.4190 maltitol/lactitol/cellobiotol/palatinol 8.5051 0.3238 2.2435 0.3238 0.8934 0.3238 0.3238 0.3238 2.4513 0.6709 0.3238 0.3238 60.8384 0.3238 0.3238 0.3238 0.6221 0.4240 0.3238 0.3238 0.3238 8.7671 0.3238 0.3238 43.7864 1.6704 0.3238 1.8719 0.3238 0.3238 0.7932 0.3238 0.3238 0.3238 0.6793 0.3238 0.3238 0.3238 0.3238 0.3238 0.3238 0.3238 0.3238 0.6059 2.0534 0.8241 0.3238 1.0000 0.3238 0.3238 0.3238 0.3238 0.3238 2.9583 0.3238 0.3238 0.3238 0.3238 0.3238 0.3238 0.3238 0.3238 0.6132 0.3238 0.4624 0.3238 0.3238 0.7402 0.3238 0.3238 2.6252 27.2872 0.3238 0.3238 0.3238 maltose 6.1514 0.6100 2.3672 2.8426 0.3337 0.9271 0.4583 8.2395 1.6217 0.6095 0.1573 1.3932 1.6710 1.3033 1.5852 0.7097 2.3893 0.5025 0.9091 0.1020 13.0197 1.9494 0.5990 2.2030 0.5817 2.0378 0.7947 2.7207 0.3266 0.7507 0.1377 19.1163 0.5646 0.3844 0.2647 0.5470 0.9043 1.6361 9.9592 0.5679 0.4529 1.5003 1.0000 0.4290 0.9800 2.2161 4.9561 0.2944 0.7178 9.2717 7.4040 1.8991 0.3367 9.8164 0.6048 0.1090 2.4795 1.6367 0.1709 0.3881 3.3448 1.3851 0.3708 3.4470 1.1139 3.5239 2.7369 1.4770 0.5749 0.3271 0.6466 4.2263 6.3036 11.5849 0.1616 maltotetraose 3.4016 0.0840 1.4989 0.7117 0.0840 2.0203 0.0840 4.4059 0.0840 0.0840 0.3697 2.9000 1.5333 1.2535 0.1368 0.0840 0.2495 0.0840 0.0840 0.0840 3.2854 1.0000 0.0840 1.6022 117.9589 0.9201 0.0840 2.5220 0.3025 0.0840 0.0840 6.1559 0.0840 0.3055 0.0840 0.5535 0.4985 1.5778 1.4165 1.1367 0.2242 0.1870 0.3933 0.9584 2.3733 6.1837 0.4864 0.0840 1.5308 8.5245 0.3989 0.1649 0.0840 2.2684 0.0840 0.3372 0.1237 2.7140 0.0840 0.0840 6.0454 0.4056 0.0840 2.5072 0.4322 0.6602 0.0840 0.8858 0.0840 0.0840 0.4994 10.3828 0.1117 2.1484 0.0840 maltotriose 9.9031 0.3469 4.1305 1.0853 0.6764 1.0526 0.2017 5.9725 0.5648 0.0382 0.0382 3.4347 2.3907 1.0930 0.5444 0.0382 0.5589 0.2903 0.1906 0.0382 6.9339 2.1017 0.5293 4.5099 63.1285 2.6397 3.5267 4.9255 0.1825 0.3890 0.3316 11.8721 0.7592 0.7843 0.7491 0.8771 0.0382 1.9105 11.3142 1.4460 0.5925 1.0914 1.6601 5.2186 0.7607 3.1793 1.9538 0.1439 0.8002 13.4359 1.8819 0.6436 0.0382 11.2587 0.0382 0.6837 0.3464 2.1581 0.2200 0.3841 3.5790 0.0382 0.2978 3.2358 0.9474 1.3714 0.7483 0.7015 0.1082 1.0536 0.7709 10.8224 0.2439 5.0084 0.3338 mannitol/sorbitol 1.3711 0.3803 0.9939 0.9322 0.2863 0.6382 0.5661 6.0320 1.2084 1.4831 0.2479 0.4861 6.2969 1.8061 1.2166 0.6590 3.0126 0.5228 1.7261 0.4206 0.5504 1.2392 1.1577 1.6007 4.4398 0.5676 2.2299 1.8204 0.6191 0.7083 0.2461 1.8833 0.3662 1.0910 0.1881 0.5603 0.9053 0.6362 0.5897 0.9733 5.4539 0.5276 0.4965 2.0963 0.4970 3.4380 1.7818 3.8452 1.2497 1.4423 1.0019 0.3252 0.2054 1.2945 0.5416 0.9163 1.2927 3.4570 0.4522 0.4530 2.3132 6.2393 3.1028 1.6808 0.6666 1.0551 1.8036 0.7452 0.6382 1.1732 0.8311 1.3606 1.2259 1.0000 0.1970 mannose 1.8325 0.4002 1.4736 2.4283 0.2311 1.6222 0.4305 5.2262 2.4005 0.4853 0.9040 2.5489 2.8820 1.4354 0.4318 0.5583 3.3698 0.3800 0.9699 0.4105 3.0683 1.9479 0.7236 3.1631 3.6082 1.2787 0.7645 2.7948 0.2714 0.6007 0.3880 2.1153 0.3386 0.2775 0.2242 1.0163 0.4534 2.2194 1.0611 1.1726 0.7833 1.1342 1.0534 0.3186 0.8261 0.9731 1.4396 1.0206 2.6765 2.0329 0.8014 1.4283 0.2350 4.0113 0.6234 0.5558 1.3046 2.6041 0.3672 0.3178 0.3824 1.0000 0.3119 4.1724 0.2590 1.9335 1.4588 1.6376 0.2884 0.7669 0.3322 1.4813 2.9031 0.4637 0.1713 margarate (17:0) 1.4137 1.7333 0.6422 0.4294 1.7400 0.4891 0.2719 1.0137 2.7813 0.3957 1.6376 0.0991 0.2576 0.1139 0.8890 1.7619 2.3051 5.4156 0.8990 2.1503 1.0600 0.6024 1.7928 3.1521 0.2695 0.2213 0.4802 1.3560 1.4837 0.9962 1.5412 1.0000 3.9679 4.7802 0.5836 2.2473 0.2621 0.8661 0.4516 3.6504 0.1230 0.3989 0.4336 1.9697 1.8954 0.1739 1.7947 8.0018 0.8087 0.5572 0.8334 0.5665 2.1867 1.9548 0.6456 2.0974 1.5956 0.6882 7.7367 1.1088 1.2635 0.8989 1.6215 0.2469 0.1778 0.5063 9.0090 0.3924 13.0928 1.5043 0.8456 0.3772 1.0582 0.3428 2.1930 margaroyl ethanolamide* 1.1694 0.1864 1.2380 0.5387 0.1729 0.6690 0.1729 0.6201 0.1729 0.5582 16.7355 2.3827 0.1729 0.1729 1.6839 2.1272 0.1729 0.1729 0.1729 0.1729 0.2153 0.8415 0.1729 2.8482 1.6100 3.3434 0.2128 0.1729 0.1729 0.9963 0.2382 1.6441 0.1729 3.6811 4.1658 0.5525 1.7817 1.8041 0.1729 1.8279 1.4702 0.3170 0.3864 0.4477 4.2345 0.1729 0.1729 0.1729 0.2644 2.1575 0.1729 0.7748 0.1729 1.4896 0.2222 3.0481 0.1729 1.0037 0.9873 0.1729 1.2710 0.1729 0.4308 1.9102 0.7881 1.5271 0.6102 0.1729 0.1729 0.4750 0.1729 1.0514 0.4394 0.3006 0.1729 mead acid (20:3n9) 6.3309 0.8697 10.8843 0.0363 0.5277 0.9252 0.1296 0.2787 1.4326 4.2183 0.6477 0.0908 5.8075 0.2920 6.3775 1.9476 0.4360 0.0614 0.1068 4.2074 14.8999 0.0628 0.2244 12.9422 0.0363 13.3737 0.0369 13.4875 0.2984 0.1271 0.2721 4.0908 1.2464 0.2177 0.3472 23.8090 0.2014 3.2595 0.0363 18.1542 1.0748 0.1116 0.9163 1.2447 22.0954 0.5450 0.7410 2.2203 1.9382 0.1813 0.2058 3.1751 0.0675 2.8191 2.9667 21.2040 2.5967 3.7591 9.1405 0.0363 0.2297 0.0363 3.8311 6.0372 0.1355 8.3577 3.2695 0.9126 0.3092 0.0363 0.1002 1.8955 3.8568 0.2010 0.0401 methionine 1.8083 0.4269 1.2667 1.2802 0.5060 0.9426 1.0405 0.8039 1.2256 1.5411 1.1491 1.5662 1.2174 1.1980 0.6249 1.6954 0.8812 1.3680 1.9891 1.3230 1.6334 1.2721 0.7056 2.6957 0.6916 0.9816 0.8810 1.1536 0.9045 1.3673 0.6613 0.7804 0.4273 0.4752 1.1080 0.7657 1.0000 1.0881 0.3831 1.5798 0.9975 0.6435 0.7401 0.8055 1.2919 0.3110 1.1040 1.6440 0.5849 0.4575 0.6745 0.8348 0.4455 3.6806 0.6683 1.0699 1.1680 1.1304 0.6639 0.7383 0.3137 1.2430 1.3454 0.9980 1.6671 1.7957 0.9637 1.5833 0.5742 1.1135 0.8620 1.1074 0.8434 1.1274 0.6072 methionine sulfone 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 1.5275 0.1765 0.1765 2.6965 2.0385 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 3.7574 0.1765 1.0272 0.9728 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1765 0.1847 0.1765 0.1765 0.1765 0.1846 0.1765 0.1765 1.2560 1.4725 0.1765 0.1765 0.3735 0.1765 0.9644 0.2740 0.1765 1.1973 2.7314 0.1765 0.7841 0.2238 3.4626 1.6022 0.1765 0.2546 0.5762 0.4653 0.1765 1.1863 2.4755 0.1765 0.1765 0.1765 0.6937 1.4513 2.0214 0.1765 0.4702 0.2810 methionine sulfoxide 1.3493 1.1897 0.7335 1.4836 0.8591 1.0983 0.7423 1.1554 0.8829 1.9854 0.7057 1.5627 1.6951 1.3023 0.5586 1.1825 1.0358 0.8671 1.1383 0.9464 0.7998 0.5244 0.4495 1.3452 0.4860 0.4367 1.3111 1.9279 0.5867 1.3514 0.5228 0.8181 0.4905 0.5202 0.9757 0.4857 0.9599 1.2911 1.0088 0.9213 1.7717 0.7405 0.6968 0.6864 0.5676 0.3562 1.0000 1.1486 0.3312 1.4926 1.6027 1.2987 1.2333 1.8370 0.8728 1.1485 1.0114 2.6084 2.0060 1.0363 0.3332 1.4856 1.2639 0.8615 0.9881 2.1529 0.7734 0.8238 0.6400 2.4621 1.7336 1.9828 0.9513 1.1513 0.7201 methyl indole-3-acetate 0.7249 0.1996 0.1913 0.1913 0.1913 0.5198 0.1913 2.9263 0.1913 0.7692 2.5571 1.2427 1.3173 0.7953 0.1913 0.6060 0.1913 1.7262 0.2987 0.4865 0.1913 1.3746 0.1913 1.1901 1.8252 0.1913 0.1913 0.1913 1.4102 1.7074 0.3620 1.9188 0.1913 0.7349 1.3346 0.1913 0.1913 0.7879 0.8239 0.7805 2.5877 0.1913 0.1913 0.4007 0.3317 0.1913 0.7544 2.2527 0.1913 0.8342 0.8143 0.1913 0.3005 3.3461 0.1913 0.5282 0.4863 4.9257 0.1913 0.1913 2.4136 0.1913 1.5197 0.1913 5.8068 0.1913 1.9632 3.2620 1.0000 2.0203 0.2247 0.1913 8.0833 2.6723 0.3647 methylmalonate (MMA) 1.1434 1.2537 1.2983 0.5580 0.0674 0.2335 0.9668 0.3303 0.4695 2.1273 0.8692 1.0959 0.3350 1.3491 4.4743 2.1801 0.6326 0.0693 2.2418 0.5112 0.1630 4.9724 1.4329 0.3081 0.0329 0.7811 0.1571 0.2047 1.0000 2.5105 0.0329 1.1949 4.0713 0.1308 2.5905 1.0889 0.8161 0.2695 2.8286 1.9024 1.4357 0.5992 0.6126 1.8198 0.1990 0.2739 2.0221 1.1526 0.3543 0.4238 2.0276 0.8397 0.0352 2.0147 1.6039 1.1435 0.5985 1.7131 1.4698 2.3274 1.7106 1.7221 1.0269 0.0329 1.0952 0.9722 0.9015 1.1054 0.0625 0.6930 1.1728 0.9421 3.3627 0.8115 0.0834 15-methylpalmitate 0.9385 0.8076 1.1605 0.2885 5.1018 0.6420 0.7081 0.3871 1.9701 1.0000 2.1399 0.0833 0.1495 0.2618 0.8256 6.9080 1.6534 13.8881 2.5250 5.2767 0.9535 0.6401 1.5943 2.6679 0.1751 0.2737 0.6033 0.3581 1.6063 1.7194 1.4851 1.0047 6.1689 8.9496 1.8003 2.9117 0.2673 0.4502 0.5216 1.8215 0.2971 0.4125 0.1604 2.1896 1.6020 0.2478 2.8027 6.8829 0.4693 0.9792 0.7472 1.7641 1.2472 3.5477 0.9143 2.0232 1.6235 0.3003 5.2479 0.6662 0.8646 1.3825 1.8073 0.4708 0.2059 0.2670 7.1616 0.8025 11.6498 0.1331 1.7376 0.8362 2.1467 0.2266 9.1943 methylphosphate 1.6539 0.7368 0.8702 1.7251 0.1134 2.1467 0.2544 2.0969 1.8399 1.8277 0.2082 1.0000 0.5921 0.9582 2.3439 0.2040 1.7298 0.2586 0.1159 0.8454 0.6054 1.1182 2.9247 0.7730 0.9555 0.2158 0.5134 1.7947 0.3198 0.1882 0.9728 1.0178 0.3936 1.7554 0.0821 1.3089 0.5750 1.2428 1.0486 2.1386 1.1426 1.2245 0.5430 2.3493 2.6193 1.3585 0.9709 0.8846 1.2948 1.9104 1.0803 1.2524 0.2264 1.2981 0.6153 7.7372 2.2508 1.8271 0.5223 0.2344 1.2520 0.7475 5.0493 2.7040 0.4520 1.1000 1.5033 0.1630 0.3050 3.6524 0.5376 2.0053 0.8884 0.6178 0.2815 methylsuccinate 3.8267 0.3360 0.4463 1.0000 0.8569 0.9555 0.2123 2.1314 0.3762 1.5052 1.2552 0.8692 0.8423 2.1745 1.6987 0.2315 0.4460 0.8541 0.3872 0.1574 0.1043 2.0379 0.8841 1.4885 3.2996 0.3903 0.3353 0.6329 1.2090 0.1432 0.0521 1.3349 2.0469 3.7836 0.3310 1.8058 0.5519 0.6083 1.0172 2.5752 2.6981 0.5326 1.0705 1.3332 0.5877 0.2315 0.5013 1.1942 0.0959 0.8932 2.3675 1.1272 0.0790 2.7685 0.4691 1.9876 0.1576 1.9937 0.6222 4.3739 3.2626 0.5824 0.8719 4.6749 1.4287 1.4874 2.6651 3.7622 1.9954 1.9014 0.0918 2.3288 1.7062 0.8373 2.9600 mevalonate 8.9392 0.5456 2.7464 2.9034 0.1607 0.4220 0.2736 4.3848 0.2947 4.2218 0.5266 5.5239 7.2846 5.4089 1.1892 0.6908 1.1180 0.4058 0.6138 0.3912 0.8181 5.8275 0.7746 0.7559 10.2026 0.6730 0.6196 11.9915 0.2348 0.5336 0.2667 5.7356 0.2966 0.7755 1.3192 0.2254 4.7616 5.6172 0.4132 0.7536 1.0835 0.2509 1.7095 0.3361 2.3539 0.4200 1.5516 0.5247 1.3214 5.7254 0.6829 1.0000 0.3695 1.8831 0.3923 1.3346 2.5598 22.9270 0.3421 1.1029 15.1850 1.2661 0.8343 10.6480 1.2664 12.7045 0.6307 0.8053 0.2204 4.2669 0.1897 5.2159 2.2506 2.8142 0.2136 myo-inositol 1.0000 0.6653 1.1280 1.2466 0.8761 0.7530 0.4324 2.5456 1.1071 0.7812 2.7195 1.5330 0.7495 2.3191 2.4287 1.3111 0.4279 1.3056 1.6999 0.3563 0.6871 0.9914 12.7407 3.0410 1.7070 0.4941 2.4408 1.4903 1.0912 0.9343 0.5438 4.0337 0.6794 0.6721 0.4334 0.3316 1.3433 0.7031 2.0713 0.6351 2.2975 0.8417 0.8412 0.8790 0.4322 2.2507 3.2539 3.2776 1.2344 2.3389 1.2082 0.7648 0.7100 7.6087 0.5460 0.9696 1.5326 2.0646 2.9834 0.5786 2.6083 1.5716 1.1555 1.1344 0.3039 0.8430 4.8428 0.6931 0.5471 0.7645 0.9522 0.5856 8.4857 0.0936 0.2565 myristate (14:0) 1.5248 1.7912 0.6312 0.4323 1.5642 1.1740 0.6078 1.2011 8.3277 0.5015 2.1128 0.2466 6.8339 0.3480 0.6941 2.4950 37.0453 1.2056 1.3738 3.9177 0.8271 0.4833 1.3673 1.9566 0.1958 0.5437 0.9025 0.5704 1.6501 1.2758 0.9397 0.5656 2.5498 1.0000 6.2554 2.2196 0.3677 0.9062 0.3763 1.7212 0.2925 0.8257 0.4253 2.2550 1.1542 0.2383 3.4835 2.1107 0.3798 0.3945 6.2925 0.6234 1.4506 0.6384 0.7200 0.7265 1.1905 1.2332 2.3732 0.4100 2.3239 0.8020 1.3652 0.6314 0.4942 4.5585 2.8977 0.5595 2.4151 0.5277 0.7448 0.4364 1.7608 0.7652 3.9654 myristoleate (14:1n5) 1.1375 0.9384 3.3490 1.3977 0.3561 1.1005 0.6538 1.0651 2.8440 1.0828 0.9516 0.9934 0.8739 1.0669 1.5487 1.7109 6.7866 0.9698 0.9237 0.6639 1.0519 0.7815 1.1792 1.8948 0.2447 1.0000 0.8305 0.7391 2.0540 1.0415 0.7060 1.1980 0.5225 1.9512 1.2129 1.6453 0.5613 1.2597 0.7355 1.5667 3.5764 1.0677 0.9373 0.6797 3.5120 0.5863 1.3986 0.9730 0.6840 0.4133 0.5946 0.9745 1.0339 0.9070 1.5372 0.6378 0.6773 1.2188 2.3897 0.6526 2.8535 0.8266 0.8456 3.0176 1.3129 1.5328 1.1022 1.1112 0.8433 0.9364 0.7079 0.7664 1.3653 0.5415 0.2864 myristoleoylcarnitine (C14:1)* 3.3474 0.1232 0.1232 0.1232 0.1232 0.7596 0.1232 0.1232 0.1884 0.1232 0.1232 0.1232 1.0000 0.1232 2.4288 0.1232 2.5760 0.1232 0.1232 0.1232 0.1232 3.5609 0.1232 0.3521 60.5768 0.1232 0.1232 0.1232 0.1232 0.8635 0.1232 1.1934 0.1232 0.3468 2.4611 1.2081 0.2525 1.4471 0.6198 0.1232 0.1232 0.1232 0.1232 0.1232 5.8962 0.1232 0.1232 0.1232 0.2405 0.1692 0.1232 0.1232 0.2571 1.6315 1.9227 0.1232 0.1232 0.3667 0.1611 0.7531 13.2598 0.1232 0.1232 0.1232 0.1232 0.1232 0.1232 0.1638 0.1232 9.6699 0.1232 0.1232 4.8611 0.8617 6.5948 N(1)-acetylspermine 2.0574 0.1077 0.2524 0.1077 0.1077 0.1077 0.1077 0.6251 0.3962 1.3007 0.1077 1.9419 1.0453 1.5331 0.9218 1.7415 0.1077 0.1077 0.1077 0.1077 0.7894 0.1353 0.4693 15.3488 0.4518 0.4418 0.1077 2.5609 0.8048 0.1077 1.1130 3.4319 0.1077 0.1077 0.1077 0.1627 1.4698 13.1305 0.1077 0.6816 4.3609 0.1077 1.1170 0.1077 4.5926 0.1077 0.8696 0.6928 0.9547 0.6573 0.1077 0.1077 0.1077 0.3995 1.0741 0.4034 0.1827 2.1704 0.1077 0.1077 0.3330 0.1077 0.1077 32.4809 0.3866 2.5323 1.0899 2.8583 0.1077 0.1077 0.1077 0.1077 1.6581 0.1077 0.1077 N1,N12-diacetylspermine 14.6663 0.0903 0.1800 11.5641 0.0354 0.4331 0.4292 10.8432 0.3675 10.3584 0.0728 28.0678 0.9356 14.5381 1.7511 1.8426 4.6470 0.0354 0.0354 0.0906 0.1334 0.0556 5.1631 17.4430 4.3701 1.8510 0.0354 15.8460 0.6094 0.0396 0.0655 42.4748 0.2559 0.0598 0.0354 0.3704 2.9849 73.0416 0.2242 0.0354 2.0661 1.0644 7.5470 0.0529 51.4980 0.4452 1.7132 0.1947 0.3341 1.1392 0.1321 2.5361 0.0354 0.1843 6.0511 0.4682 1.1868 19.8662 0.0354 0.0816 10.2006 0.7189 0.0354 136.7261 0.8053 50.7712 0.5738 1.7331 0.0354 0.0920 0.0996 0.0354 6.6493 0.1556 0.0354 N1-Methyl-2-pyridone-5-carboxamide 2.3938 0.0503 1.1423 0.5116 1.0000 1.1695 0.0484 1.3166 0.0411 1.4367 2.2647 1.4313 0.0431 0.0456 2.4888 1.1150 0.0767 0.1609 0.7618 0.3735 0.2644 1.5697 1.2448 2.4426 2.1556 0.0188 0.0456 5.1879 0.0072 0.0916 0.8594 3.6344 0.0308 0.0746 0.2274 0.9348 1.3839 4.5688 0.0446 2.5196 4.0730 0.0360 1.6168 0.0232 2.1719 1.8816 0.0261 0.4822 1.4724 2.5884 0.0436 1.4530 0.0623 13.4787 0.9053 0.8915 0.0501 2.0325 0.0765 1.0575 0.6591 1.3470 3.6723 3.6106 2.5144 1.8950 0.0316 1.0638 0.1431 5.8260 0.0543 3.3704 0.0444 1.4918 0.2050 N1-Methyl-4-pyridone-3-carboxamide 2.8600 0.0764 1.2830 1.6833 0.0764 1.4169 0.5454 1.2390 0.0764 2.7887 0.0764 0.0764 0.0764 0.2758 0.0764 0.0764 0.0764 0.8539 0.4620 0.0764 0.1491 0.3125 0.4169 0.0764 0.0764 0.1452 0.0764 0.0764 0.3182 0.5537 0.0764 7.1609 0.8815 0.1601 0.1360 0.0764 0.0764 1.4540 0.0764 0.0764 0.0764 0.3399 0.0764 0.0764 1.0387 0.0764 0.5851 11.7597 0.0764 0.0764 0.0764 1.4389 0.0764 67.8009 0.1928 0.0764 0.8472 0.0764 0.0764 0.0764 2.3485 0.0764 0.0764 0.9613 5.1470 2.1396 1.4708 0.7468 0.0764 2.3472 0.0877 1.5360 1.4903 2.7155 2.0759 N2,N5-diacetylornithine 1.0886 0.5415 3.1712 1.1064 0.6928 0.5460 0.4746 0.5973 0.9186 4.3770 0.4568 2.4133 0.5525 2.2378 0.3262 0.5050 2.1540 0.7511 0.4927 0.3262 0.7748 0.5742 0.5290 1.2386 0.3962 0.6500 1.3508 2.0279 0.9968 0.8793 0.9080 0.9463 0.4455 1.0032 0.5838 0.7213 4.3010 1.2846 1.6679 1.0105 1.7032 2.9517 0.6249 2.1859 1.3881 0.5277 0.9923 11.5767 2.3486 1.6148 2.5703 0.9260 0.9057 33.7995 0.9142 0.4749 3.6655 1.3584 0.6108 0.5171 7.0060 23.1634 30.2591 1.0219 2.4444 1.1825 0.9128 1.2754 1.6044 40.3099 0.8813 2.0302 0.7556 1.3782 0.8967 N2-acetyllysine 0.5979 0.3978 0.5696 0.5827 0.6483 0.6035 1.0314 0.2562 0.8172 1.2855 2.3679 1.2162 1.8663 1.4144 1.4501 3.3808 1.2112 1.1061 1.7349 0.7104 1.0903 1.5041 0.8867 1.8357 0.1935 1.3260 1.1516 0.6898 1.5031 1.3468 1.0089 0.6282 0.6877 0.7553 0.8698 0.9839 2.3254 0.5160 0.7215 1.1443 1.8305 0.3808 0.8251 1.4105 1.5092 0.2008 0.7648 3.3722 1.1508 0.7181 1.4609 1.0185 0.1983 3.3847 0.7827 1.6831 1.1320 2.2538 0.4604 0.5787 0.2390 0.7492 1.2211 0.4899 1.5792 1.8342 0.9093 2.1791 0.4713 0.4892 1.6433 1.0000 0.8068 0.8898 0.2413 N6,N6,N6-trimethyllysine 1.8876 0.2858 1.1702 0.6043 0.2563 0.5675 1.1904 2.0871 4.6998 2.0835 1.2045 1.6878 0.8068 1.4123 1.3546 1.6144 0.6719 0.4637 0.8342 0.9359 1.0497 0.7172 9.3833 2.8368 46.4545 0.3853 1.1948 1.9201 0.9247 0.4672 1.0000 5.7282 1.8985 0.5587 0.8897 0.2813 1.2237 1.7142 0.4224 0.8619 2.0416 1.2197 0.5103 0.6931 1.7789 0.1306 0.6623 13.4188 0.6286 0.3351 0.5164 0.8070 0.1020 8.4306 0.7663 0.7655 0.8410 2.9097 0.2436 0.3860 2.2706 2.7222 3.7710 3.2985 2.0152 4.6242 1.6314 1.9668 0.7898 1.1514 0.5247 0.1938 15.1305 0.4787 0.1408 N6-acetyllysine 0.8824 0.4073 0.9788 0.8266 0.5894 0.5932 1.1592 0.2652 0.8086 1.6981 1.4676 1.8379 2.6365 1.1810 1.1338 1.7103 0.5257 1.1378 2.7836 0.7752 1.1310 1.3658 0.9291 1.9542 2.4816 0.9947 0.8135 1.0776 1.6625 1.3784 1.0000 0.7648 0.4859 0.6142 0.8054 0.9578 2.4887 0.7841 0.5295 1.6774 1.9821 0.4851 0.8953 1.9152 0.9789 0.1372 1.0804 3.2657 1.1481 0.5795 2.3993 0.7139 0.3550 6.3630 0.8835 1.0144 1.0054 2.0619 0.8323 0.8985 0.2919 1.0667 2.3647 0.7484 3.8149 1.9642 0.8230 2.3948 0.4266 1.2805 0.9982 1.7494 0.7398 1.1161 0.4314 N6-carbamoylthreonyladenosine 1.6956 0.9811 0.2823 0.2823 0.2823 0.7437 0.2823 1.2168 1.6072 0.2823 0.2823 0.2823 0.2823 1.2357 0.2823 0.2823 0.2823 2.0063 0.2823 0.3901 0.2823 0.7422 0.2823 0.2823 0.2823 0.2823 0.7692 1.5088 1.1323 0.2823 0.7586 0.2823 0.2823 0.2823 0.2823 0.2823 0.5791 0.4008 0.9120 0.8894 0.7065 0.2823 0.2823 0.2823 0.2823 0.7449 1.2636 0.2823 0.2823 0.2823 0.7744 0.2823 0.2823 0.2823 0.2823 0.2823 0.2823 1.1284 0.2823 0.2823 7.9479 1.3450 1.6634 0.2823 1.0189 1.2161 0.2823 0.2823 0.2823 0.2823 0.2823 0.8728 1.1996 0.2823 0.2823 N6-carboxyethyllysine 1.8427 0.4283 5.4057 1.5168 0.2941 0.7210 0.9950 1.0965 0.5285 11.8598 1.7182 2.1709 0.7062 1.4898 8.7705 1.2809 0.7292 0.8471 0.8573 0.4150 1.3923 7.8810 0.4362 1.5359 7.5636 2.6559 0.5364 4.4548 0.9547 0.7789 0.5918 1.0385 0.3076 0.1255 0.9712 0.7301 1.0927 1.4113 0.2929 12.7604 1.1244 1.0558 0.6939 1.0245 1.0679 0.3662 0.5513 1.7102 0.7943 0.4237 0.6711 0.5275 0.2536 2.3051 2.4253 1.2608 1.1087 4.8837 0.5081 0.5693 3.2668 1.2266 0.9011 3.2191 1.4704 1.7408 0.8350 1.0000 0.8336 0.5582 0.7690 3.1081 1.4457 0.2378 0.4751 N6-carboxymethyllysine 5.1073 1.1998 24.0018 0.5907 0.3392 1.5276 0.8848 1.4724 0.9631 22.9565 0.6748 0.8460 1.2052 1.2378 24.8883 1.7056 0.6968 0.5534 1.4936 0.4536 0.8002 19.8342 0.9691 3.1018 11.1073 1.9376 0.4591 10.3537 0.7558 0.6381 0.8019 1.2375 0.4270 0.3270 0.8560 0.5444 1.3808 0.9034 0.3900 9.2910 0.8885 0.8609 1.0000 1.5703 1.4132 0.3243 0.8160 1.6562 1.7804 0.6370 0.7124 1.1873 0.3601 3.3055 1.3919 1.7614 1.2357 8.5841 0.3092 0.9328 5.8588 1.1041 1.2927 5.8753 0.8217 1.0450 1.1604 1.0010 0.4435 0.8924 0.7846 6.6123 0.9682 0.5581 0.4795 N6-formyllysine 1.2990 0.7793 1.0000 0.9098 0.3680 0.9277 0.7878 0.6068 1.0642 1.5374 2.2164 1.6193 0.8636 1.1956 0.9560 0.7487 0.7033 0.4006 0.4926 0.4074 0.7927 1.4467 0.8744 1.1747 1.4089 1.6384 0.6086 0.8754 1.7253 0.8817 0.4826 0.6248 0.7912 0.4354 1.1415 0.3718 1.3932 0.8718 0.5504 0.9912 1.5646 1.4368 2.0656 1.4871 2.1979 0.2702 0.9418 1.2533 1.5862 1.3201 2.1724 1.8056 0.5441 3.5509 0.3854 1.4487 1.4245 1.3042 1.0550 0.7569 0.4728 0.7797 0.8713 0.7578 1.6781 2.9554 0.7801 0.8537 1.2007 2.7266 1.1320 1.8391 1.0927 1.7687 1.1080 N6-methyladenosine 0.1688 1.1885 2.2603 0.6331 1.0238 1.1941 0.9791 0.2289 1.3116 1.4773 5.1591 0.5556 0.9110 0.9078 0.8834 0.4665 1.2131 1.3265 1.4462 0.5579 3.5447 0.9799 0.2138 1.2902 1.5757 1.4711 1.0260 0.5377 3.1266 0.7558 1.0055 0.4547 0.3837 0.6072 0.2289 0.9620 0.7617 0.3421 1.8673 3.8862 3.3845 0.3189 0.1688 1.7466 0.8689 1.1606 1.7590 0.9945 1.1640 1.3091 1.4992 0.5195 0.6443 0.7662 1.3984 1.7284 1.0716 0.2094 0.5017 1.2197 0.6904 0.6820 1.0534 0.9657 1.5433 0.7610 1.9304 2.1721 0.4963 2.0377 1.9109 0.9552 0.7129 1.1001 0.6381 N-acetyl-1-methylhistidine* 1.4562 0.0245 0.0245 1.0000 0.1126 1.0108 0.9518 0.0245 0.0245 2.3523 0.0245 0.1318 1.0003 5.6485 6.3287 0.5745 0.3362 0.0245 0.0944 1.0024 0.0594 0.1248 1.3303 3.5523 3.2838 1.0250 0.1198 0.6912 0.1389 0.3535 0.9379 16.0025 3.6441 0.6218 0.2833 0.0245 0.0521 5.6069 0.2231 1.6691 0.0245 0.0245 0.0527 0.2128 7.7468 0.1563 0.0245 7.1138 3.6329 0.0967 0.0517 0.0245 0.0432 13.5999 0.4089 0.0245 7.7974 3.6050 0.0245 0.0245 1.3771 4.3295 4.0834 3.2795 1.8635 3.0848 0.5949 0.2398 0.0338 4.6483 2.3145 0.0556 0.0245 0.0245 0.0245 N-acetyl-3-methylhistidine* 1.0000 3.3091 0.6770 0.4991 0.3954 0.2144 1.9845 0.0557 0.0557 1.3810 0.2009 1.3241 0.3618 4.8560 12.7509 2.2175 2.2131 0.0557 0.6855 1.5297 0.7452 0.7319 1.6840 4.6891 0.3749 7.8403 4.6816 0.7482 2.5635 0.7207 1.2426 4.2994 2.0073 1.7813 0.3121 0.8024 0.4408 1.1075 0.0557 3.4960 4.0917 0.3948 0.2314 0.7576 10.4302 0.9370 0.5083 0.0557 0.1747 0.3427 0.3558 3.2668 0.1268 0.0557 2.7592 0.0557 1.4097 0.0557 0.1685 0.0557 0.3893 0.0557 1.1351 1.1878 0.3879 0.7022 4.1927 0.8113 0.7961 3.2825 1.6183 0.0557 14.3164 0.4984 1.1106 N-acetylalanine 2.1635 0.4563 0.6198 0.9264 0.4307 0.6623 1.2651 0.7364 0.6760 1.4863 1.8451 1.3028 1.6977 0.8121 0.8796 2.3630 0.8451 0.4776 2.0164 0.5462 0.8963 2.0534 0.8448 5.0139 2.2687 0.8686 1.0509 1.5152 0.8480 0.7907 0.7275 1.7603 0.3997 0.8527 1.0000 0.3695 2.9057 0.9955 0.2637 1.1859 1.8914 0.9097 0.6732 2.0125 3.3326 0.2720 4.8545 2.7228 1.2662 1.2201 1.8360 1.1370 0.2341 6.0003 0.8663 0.9939 1.3866 1.5763 0.5407 0.3885 0.9065 1.4770 1.0067 1.9861 1.3795 1.4066 0.9049 2.4474 0.3623 1.3450 0.5343 0.8495 1.4605 1.2188 0.2924 N-acetylarginine 0.2441 0.7462 0.9689 1.2650 0.7418 0.5694 1.2609 0.5619 1.0345 2.7125 0.9349 1.0474 1.5125 2.5513 1.7248 1.1929 0.8128 1.0194 0.7122 0.4673 1.2796 1.8867 0.6921 0.7338 0.2476 0.8740 3.5919 0.7387 2.0553 0.5091 1.2818 0.8234 0.4255 0.7383 1.1520 2.8976 1.8888 0.3022 1.0661 0.5517 1.5360 0.5480 0.7004 0.9009 0.2129 0.5300 1.1856 2.2411 2.7780 1.0637 0.9637 1.0477 0.6898 4.4620 0.8417 1.6520 1.1304 0.6640 0.2346 0.9394 0.1676 1.6478 1.2568 0.1114 2.5243 1.0000 1.1855 2.3307 0.6532 2.2817 1.3124 3.2741 0.4553 1.2863 0.3039 N-acetylasparagine 1.4293 1.0365 1.4896 1.4731 0.6019 0.5997 1.8252 0.8318 0.9135 0.8654 0.5893 4.5892 1.7618 1.9531 1.0365 0.9513 0.8628 18.4428 1.2899 3.3088 0.6218 4.7424 0.4562 4.3170 1.5188 2.0474 0.7499 1.8285 1.0795 0.7467 0.5442 0.7382 1.2371 1.1224 1.0405 0.4704 1.7378 0.9138 0.4792 2.9461 1.3196 0.6899 1.0000 0.8646 8.3723 0.3864 1.6503 2.1757 0.7386 1.5250 0.4738 0.7202 0.6930 12.3700 0.8303 1.3635 0.7065 1.3443 0.8368 0.4702 0.3425 0.7593 0.5275 0.7824 0.6084 1.2300 1.7324 1.0344 1.5678 2.4537 0.4110 0.3794 0.6691 2.2555 0.8628 N-acetylaspartate (NAA) 3.0132 2.0344 0.3133 1.9317 0.1677 0.0710 2.9942 1.3408 0.1667 0.4139 0.1227 2.0488 0.2773 1.9177 0.1960 0.3560 0.3475 4.6048 0.1491 0.2920 0.2126 8.7281 1.9314 1.6295 1.0000 1.1751 0.2758 1.1999 0.1499 0.3061 0.7949 19.6008 0.0892 4.3539 0.3886 0.0585 1.1905 0.5985 1.6279 1.2359 0.1459 0.2232 0.1822 0.1417 17.6668 0.7376 5.5647 1.8821 0.1840 8.5027 0.4383 1.2404 0.2250 8.1250 1.1963 3.1331 1.0090 1.9355 2.0033 1.2246 0.9159 1.0007 1.7709 0.9500 1.8487 1.8603 1.0101 0.1638 0.2431 0.9395 2.5642 0.1461 1.9928 0.5962 0.9276 N-acetyl-aspartyl-glutamate (NAAG) 0.8721 0.2657 0.2657 0.2657 0.2657 0.2657 0.2657 0.2657 0.2657 0.2657 0.5781 0.2657 0.2657 0.2657 0.2657 1.0740 0.2657 0.2657 0.2657 0.2657 0.2657 2.1648 0.2657 1.2865 0.2657 0.2657 0.2657 0.2657 0.4935 0.5814 0.2657 8.5659 0.2657 0.2657 0.2657 0.2657 0.2657 0.4660 0.2657 1.0000 0.5469 0.2657 0.2657 2.0710 21.1729 0.2657 0.4277 4.2541 0.2657 0.2657 0.2657 0.7688 0.2657 4.1945 0.2657 0.2657 0.2657 2.0936 0.2657 0.2657 0.2657 0.2657 0.2657 0.2657 0.5063 2.0101 1.0369 0.2657 0.2657 1.0631 0.3840 0.2657 0.8452 0.2657 0.2657 N-acetyl-beta-alanine 2.6684 0.1474 0.1474 0.5332 0.1474 0.1474 0.7115 0.3602 0.1474 0.8274 0.1474 1.5190 0.9846 1.0206 0.1474 0.4823 0.2885 0.1474 0.6433 0.1474 0.1474 0.1474 1.0699 1.0697 1.0810 0.1474 0.1474 1.9327 0.1474 0.1474 0.1474 1.1874 0.1474 0.1474 0.1474 0.1474 1.2952 4.5043 0.1474 0.1474 0.2514 1.0000 0.1474 0.7931 4.1203 0.2969 0.1474 3.1711 0.1474 0.6249 0.3061 0.3952 0.1474 11.3369 0.4089 0.1474 0.8174 4.5406 0.1474 0.2632 2.2795 1.7442 1.2682 4.8393 0.3817 2.3781 0.1474 0.1474 0.1474 1.4572 0.1474 0.2894 6.6616 0.1474 0.1782 N-acetyl-beta-glucosaminylamine 1.3719 0.7722 0.3959 1.1704 0.6794 0.7815 0.9260 1.0000 0.6940 1.7806 1.2114 1.8825 0.8052 1.0950 0.3964 1.4736 0.4967 1.1688 1.1906 0.7917 1.8020 0.8277 0.1839 0.7875 0.3597 1.0322 1.0095 1.2088 0.8727 1.2213 1.2211 0.3981 0.3151 0.1316 1.0207 0.9254 0.6994 1.1052 0.1150 1.8738 1.2715 1.1937 0.7676 1.3866 0.6317 0.5807 0.4056 1.2634 0.5160 0.5127 0.7927 0.6589 0.6176 1.1541 1.0913 1.4194 1.1475 1.7120 0.3519 0.6248 0.2413 1.5493 2.1213 1.3148 2.1862 1.2669 0.8827 1.0838 0.7437 1.6233 1.0045 0.8692 1.3190 0.5635 1.4155 N-acetyl-cadaverine 1.6928 0.7723 21.3014 0.1035 0.0188 2.9159 1.1932 0.2302 0.2398 16.8612 0.1865 0.6381 5.7463 1.5845 33.5149 0.8692 1.3144 0.0226 2.3005 0.0393 4.3273 0.5637 4.5004 30.9196 0.1322 0.5830 1.0000 1.2703 1.7868 0.0885 0.1173 15.7441 7.5814 0.1337 0.6136 0.5360 1.2231 1.8406 0.0752 0.0122 7.8510 1.6455 0.3369 0.7218 2.8543 0.0327 0.9237 4.5325 3.5871 0.5486 0.0617 3.3123 0.0274 0.5218 6.4273 5.7344 2.9910 0.8834 1.1217 0.0874 1.9410 1.9263 0.2167 2.8837 0.6016 2.9190 5.4407 7.6077 1.5612 0.1869 0.1059 0.3234 14.3275 0.6695 0.0097 N-acetylcarnosine 5.2532 0.1587 0.5950 0.1587 0.1587 0.1587 0.1587 0.1587 0.1587 1.2912 0.1587 0.1587 0.1587 0.1587 0.8958 0.1587 0.1587 0.1587 0.1587 0.1587 0.1587 0.1587 0.1587 0.6534 0.1587 0.4441 0.1587 0.1587 0.1587 0.1587 0.1587 2.2744 0.1587 0.1587 0.1587 0.1587 0.1587 2.8563 0.1587 0.1587 0.1587 0.1587 0.1587 0.1587 13.7799 0.1587 0.1587 0.3397 0.1587 0.1587 0.1587 0.1587 0.1587 0.8432 0.1587 0.1587 0.1587 0.5619 0.1587 0.1587 0.1587 5.9561 5.8023 0.1587 0.1587 1.1042 0.1587 0.1587 0.1587 2.8127 0.1587 0.1587 0.6550 0.1587 0.1587 N-acetylcitrulline 0.7638 0.5418 1.5683 0.4805 0.8398 0.7568 0.4823 0.1576 0.9913 1.2598 8.7633 0.7015 0.9444 0.7332 0.7991 1.2267 1.1008 1.1047 3.3530 1.3425 3.2427 1.0000 0.4493 3.4875 1.4514 1.3114 0.9127 0.1576 2.3416 0.6251 0.7056 1.6284 1.4289 0.7701 0.6298 0.5299 1.4958 0.3094 0.4357 1.6358 0.6908 0.2373 0.3306 2.0585 1.0113 0.1576 1.1439 5.6474 0.6749 0.4147 2.2389 0.5720 0.4408 12.8914 1.0549 0.5774 0.4667 0.8058 4.8797 0.3744 0.8017 1.4407 3.0112 0.3525 1.3298 0.8683 5.8038 1.6756 2.6132 3.1110 1.4508 1.7101 3.5403 0.6526 1.3910 N-acetylglucosamine/N-acetylgalactosamine 1.9022 0.6320 1.4640 1.9246 0.4497 3.0547 1.3978 3.8024 1.2119 1.5212 2.0325 1.4153 1.0603 1.2451 1.0631 1.6843 0.2222 0.6370 2.1486 1.5007 0.6560 0.4409 1.1921 3.6189 0.7140 0.9994 0.4685 0.9523 1.0000 1.6392 0.5560 1.3983 1.1904 1.1620 0.5154 0.8181 0.6280 3.2745 1.0259 0.7364 1.6344 2.2835 0.2931 0.1414 1.3408 0.7639 1.5716 1.4545 0.1732 0.3671 0.4538 2.8172 0.4620 5.2241 0.7314 0.3399 0.8016 1.7139 0.3477 0.6072 1.4769 0.5116 0.4467 3.7079 0.8607 1.6354 3.4716 0.6670 0.7165 0.8010 0.5503 0.1972 4.9781 0.7991 0.2441 N-acetylglucosaminylasparagine 6.9732 0.2549 1.0742 0.5484 0.2721 1.7020 0.2441 5.0405 0.4612 1.3657 0.8360 1.2234 0.4203 1.1947 0.1434 1.1082 0.1434 1.6572 0.5547 1.1051 0.9893 1.8349 0.1434 0.1434 0.1434 0.1434 1.1919 0.8762 0.4005 1.7034 1.7637 0.2042 0.3407 1.0000 1.4766 1.2198 0.5774 3.6282 0.1434 1.7294 1.7018 0.6082 0.6656 1.4708 2.4436 0.5327 1.1268 0.6877 0.1434 0.5372 0.6704 2.1634 0.1766 6.9897 0.2766 0.9345 0.9161 1.9464 0.4252 0.2615 1.3324 0.1434 2.8797 0.8023 2.9687 1.4929 0.6325 0.8416 2.3530 3.9243 0.1434 0.7657 0.1434 1.2477 0.9790 N-acetylglutamate 0.3922 1.5622 0.6159 1.0556 1.0848 0.6093 0.9846 1.0854 2.0363 0.5756 0.9706 0.8793 0.7531 0.9041 0.6209 1.1866 1.2710 1.5983 1.0453 1.5478 0.6792 1.1666 0.6084 1.8131 0.2134 0.8109 1.4838 0.2778 1.8111 2.2835 1.6762 1.0019 0.9307 1.6419 0.3899 0.6245 1.7738 0.3578 1.6390 1.2625 1.6110 0.5152 0.9948 1.0000 0.9285 0.5553 2.3836 0.8770 0.8697 1.4081 2.0038 1.1129 1.3231 1.7390 0.9031 0.7937 0.8797 0.4922 0.9591 0.8534 0.1401 0.8987 1.2169 0.7496 1.2216 1.1781 1.3965 1.2157 2.6230 0.9661 1.9883 0.9157 1.0762 1.1292 0.8709 N-acetylglutamine 1.1041 0.4551 1.1124 0.9435 0.5027 1.3978 1.4578 0.4821 1.5799 1.2302 0.5586 2.6202 0.7028 0.9946 0.8543 1.0101 1.3244 1.5915 1.8759 0.7897 0.5620 0.7392 0.6788 1.4185 0.4156 1.2940 0.5817 0.5435 0.8278 1.6778 1.4862 0.7879 1.0746 3.4124 1.7964 0.5098 1.4820 1.3938 0.4971 0.9422 0.9322 0.5874 0.7025 0.7299 4.4673 0.5682 1.4467 1.1212 0.3908 0.3080 0.6465 1.0874 1.8587 2.8913 1.1012 0.6620 0.8431 0.9904 0.6125 0.5002 1.8051 1.5872 1.6073 1.0988 3.1478 2.2633 1.2724 0.8335 1.7029 1.8538 0.3917 0.4904 0.9784 1.0340 1.0000 N-acetylglycine 1.4002 0.5757 0.4232 0.6053 1.0374 0.2752 0.7625 1.2626 0.6653 0.8219 6.5196 1.4477 2.0809 0.6604 0.4415 1.3489 1.5963 0.6334 1.3432 0.7270 1.4077 1.1462 1.4215 5.0523 1.1879 0.4982 0.7615 0.7400 2.0126 0.9278 0.7111 2.7511 0.5182 0.7436 0.9582 0.5990 1.0000 1.0274 1.1028 2.7621 2.6645 0.3855 0.3060 1.2261 1.3063 0.3152 1.0296 5.8371 0.3981 0.9730 1.1382 0.5147 0.5898 5.5438 0.5987 0.4928 0.5612 0.9603 0.5831 0.5229 0.4672 1.3374 2.2736 2.6133 1.7242 2.2422 2.2303 1.3078 0.7532 3.3667 1.0380 0.9450 2.0919 1.2049 0.5124 N-acetylhistamine 1.3832 0.0133 4.0322 2.3849 0.0037 0.9013 1.5361 3.4026 0.0341 1.8595 0.0037 2.7622 4.2820 1.9403 23.8917 1.3133 0.0468 0.0037 0.0106 0.0513 0.2112 1.0875 15.0336 3.6835 1.0000 1.7431 0.2805 2.6546 0.0044 0.0037 0.0037 2.3523 0.0366 0.0055 0.1282 0.7507 1.7792 4.5062 0.0081 1.7816 1.0307 0.0613 1.0610 0.0037 2.7472 0.5874 1.2408 0.0921 0.8230 0.2483 0.0318 0.8735 0.0037 0.2497 0.0083 2.0645 1.5705 7.6666 0.0176 0.4080 6.7387 0.1503 1.7681 20.4958 0.8324 4.8799 1.7298 0.9380 0.0037 0.0066 0.0037 0.6294 18.7442 0.4966 0.0054 N-acetylhistidine 3.4127 0.7896 0.7053 1.5043 0.4183 0.6821 1.6777 0.5477 1.2337 1.0000 0.4806 2.5264 0.9796 4.1336 1.0655 2.2105 2.0208 0.5900 2.1501 0.9493 1.2313 0.7185 1.5786 3.4116 0.4492 0.8210 1.6184 0.7744 0.8372 0.7318 1.4627 2.4734 0.8651 0.9282 0.9207 0.4662 2.1886 2.1705 1.0321 0.7394 1.7653 0.7735 1.0722 0.6223 7.8891 0.4153 0.8099 0.5449 1.0441 0.7411 1.2045 1.0232 0.6678 1.7746 1.1917 0.6962 1.2033 1.5757 0.4859 0.9170 1.5633 0.8191 0.8984 0.6380 2.4683 2.6174 1.1087 1.7830 0.9091 0.3794 1.4754 0.6199 1.4325 1.8845 0.8731 N-acetylisoleucine 1.2234 0.1080 0.3586 1.0000 1.1772 0.1891 0.9306 0.3413 0.9737 2.6039 9.6327 1.5462 4.6001 0.5353 0.3655 1.4234 2.8898 0.8393 4.4750 0.6106 1.5417 1.3521 0.6396 13.8547 1.4255 0.9338 0.7556 0.6051 4.0751 2.0581 0.5357 0.7722 0.5153 0.6190 0.9220 0.4530 1.1460 0.7397 0.5439 3.3154 3.4981 1.6542 0.2005 1.6221 1.5454 0.0773 1.4403 8.8333 0.4582 0.3798 3.7984 0.4422 0.3906 20.8351 0.4036 0.8924 0.7268 1.8078 1.3264 0.1730 1.3577 0.8733 4.1062 0.1030 2.2987 0.9880 2.2047 4.1508 0.9399 1.8159 1.0077 2.4928 1.9073 2.5189 0.3124 N-acetylleucine 0.9375 0.2203 0.2574 0.9412 0.9060 0.2736 0.9025 0.4268 1.0130 2.3177 8.9283 1.9944 4.0564 0.4007 0.3343 1.7271 2.4939 0.6140 5.0978 0.7404 1.3257 1.2798 0.7397 14.4292 1.8987 0.5338 0.6801 0.5920 3.4888 2.1000 0.5365 0.7044 0.4264 0.6013 0.7739 0.4960 1.3912 0.7375 0.5050 2.8980 4.7945 1.7717 0.1579 1.4500 1.4549 0.1581 1.3783 8.7033 0.4875 0.4190 3.6953 0.5626 0.5083 27.9350 0.4742 1.5231 0.7233 1.3923 1.0287 0.1145 1.0899 0.9026 3.9247 0.2668 2.4514 1.1127 1.8102 4.6798 1.0000 1.8563 0.9256 2.1788 1.4801 3.0112 0.3129 N-acetylmethionine 1.0629 0.2843 0.8031 1.4124 0.4074 0.5127 0.9447 0.8438 0.9928 1.5512 2.0397 3.5344 2.1412 1.0521 0.7968 2.2103 0.7396 0.6511 3.1652 0.7896 1.3751 1.1111 1.5127 20.0004 3.9928 0.9732 0.4518 1.0835 2.0897 1.3656 0.5060 2.2291 0.9312 0.6838 0.5202 0.4722 1.6288 1.3181 0.4725 2.2298 1.2824 0.6782 0.3694 1.0000 2.0532 0.4874 2.3165 4.0861 0.7469 0.8243 1.0969 0.3762 0.2463 26.0087 0.5436 0.7873 0.5820 1.9553 0.7134 0.3034 0.9861 0.7316 1.2154 0.7854 2.7277 3.9314 2.7104 2.7693 1.3086 1.1581 0.3006 0.9951 3.9119 4.4365 0.3760 N-acetylmethionine sulfoxide 1.0000 1.0094 0.1796 1.3311 0.5577 0.5473 0.6966 3.1852 0.9354 1.6374 0.8532 2.7704 2.2293 0.8910 0.2302 1.6062 0.7712 0.6839 2.2504 0.8081 0.6871 0.4443 0.4485 6.3085 2.5422 0.2573 0.5984 1.5662 1.0536 1.7862 0.6387 3.8164 0.8149 0.8306 0.4479 0.2119 1.1611 2.1120 0.9862 0.9799 1.4797 1.0999 0.2988 0.5796 0.7504 0.5065 1.2691 1.4920 0.3486 1.6379 1.3970 1.2457 0.5929 5.1091 0.6713 1.0046 0.5726 4.6522 1.4353 0.2102 0.6810 0.9922 1.4314 0.3906 1.5687 3.1745 1.3722 1.0756 2.0952 3.0279 0.4533 1.1955 3.1982 2.0165 0.8477 N-acetylmuramate 0.9081 0.2962 0.6929 1.7892 1.2692 0.7691 0.8306 1.4308 3.2972 1.1169 4.5777 1.0510 0.7456 1.9336 1.0211 1.5457 0.7223 2.1985 2.8047 1.0432 0.5698 0.5690 9.4681 2.8308 0.3671 0.5622 0.4770 0.4173 3.6838 3.7350 0.6584 1.2590 1.2479 1.2242 0.3109 0.8123 0.2922 0.7926 0.8218 0.4693 0.8439 0.7562 0.2509 1.3935 0.7119 0.2275 3.0537 6.9587 0.9649 0.9753 0.9283 1.2191 0.2593 5.8154 1.3254 0.6034 1.0275 1.4045 1.1938 1.0000 0.0733 1.4784 1.1286 0.6687 0.8763 1.5863 7.7153 1.6785 1.1399 0.4726 2.0838 0.6445 8.9623 0.4460 0.4900 N-acetylneuraminate 1.0000 1.3942 1.2519 3.7396 0.3520 3.4288 0.8964 2.3659 0.7589 2.1191 1.1631 2.1599 1.3541 4.0508 1.9467 2.7122 0.0995 1.0371 1.3969 1.7335 0.4309 0.4860 0.2688 2.9151 0.4537 0.6004 0.6996 0.5301 0.5333 2.6101 0.7303 0.5054 1.3707 2.0321 0.5157 0.5278 2.2288 0.9462 4.3769 0.8367 2.8018 2.9911 1.2469 0.1103 0.8632 1.0766 0.9140 1.3676 0.2804 0.3628 0.3340 1.9213 0.6595 7.9116 0.8929 0.2853 1.5370 1.0379 0.2289 0.5137 0.2552 0.5732 0.6007 1.9199 1.6361 1.6048 4.2762 0.6343 0.7830 0.9908 1.1831 0.3244 7.7837 1.4693 0.3891 N-acetylphenylalanine 1.3270 0.6440 0.2223 1.2606 0.3812 0.3916 1.1797 0.4468 1.0260 1.5994 5.6228 1.4050 3.1972 0.6623 0.8004 1.6381 2.5082 0.4887 2.2804 0.7646 1.0000 0.5918 0.6289 12.8489 4.1667 0.5955 0.5879 0.8664 1.7211 1.6264 0.6469 0.6563 0.5916 0.6783 0.4077 0.4178 1.6717 0.6771 0.7485 1.9784 2.0253 1.1503 0.1624 1.1886 5.4098 0.2011 1.2155 3.9333 0.4486 0.5178 2.7739 0.4043 0.5802 10.7971 0.7033 0.9143 0.7214 3.1821 0.5563 0.1828 1.4025 1.0481 2.1616 0.6256 1.3545 1.7931 1.1740 1.8679 0.4291 2.3407 1.2739 1.3660 1.2623 0.9592 0.2699 N-acetylproline 1.5372 0.4899 3.4232 0.9943 0.5150 0.8134 2.2257 15.6639 1.7143 1.0000 0.5850 0.4880 0.3636 22.6475 6.8892 1.8231 0.8147 1.5174 1.9534 0.6497 0.5465 0.8086 2.7817 1.5514 1.4264 0.7045 0.3502 4.2723 0.6864 1.1256 0.5285 2.5083 0.6639 0.5440 5.4862 0.5709 1.0382 1.7356 1.1197 0.8203 0.4132 1.0827 2.1211 0.5131 0.7195 0.3579 1.4653 0.6257 3.1540 3.7265 0.5567 0.5524 0.3451 0.8544 6.9767 0.4570 0.5942 0.6329 4.7015 0.3031 22.2351 0.3972 2.1081 6.4399 1.7922 2.5295 0.6737 1.8310 0.7635 9.0129 0.6801 0.5124 6.1581 7.1317 1.0388 N-acetylputrescine 9.3381 0.7328 0.4269 2.5434 0.0579 0.4448 0.2005 1.7254 1.0385 3.7207 0.6324 32.8756 1.5502 4.6210 0.9005 1.0682 0.9611 0.1728 0.1220 0.6374 0.6352 0.6483 1.1375 2.2833 3.6313 0.4278 0.5317 10.6376 0.4314 0.1910 1.1512 12.7209 0.3390 0.5275 0.1460 0.9578 3.2802 25.6367 1.4558 0.7831 1.0000 0.5432 2.4047 0.5048 76.7893 1.1658 1.3132 0.5396 1.5799 2.5005 3.7626 0.8730 0.4956 4.1365 0.6013 4.9366 0.6448 17.5259 0.1506 0.3170 13.5510 1.6890 1.0287 12.2789 2.6890 20.7756 0.8267 0.4487 0.4011 5.3797 0.5225 1.8073 6.4829 0.4644 0.2131 N-acetylpyrraline 1.7249 0.3395 0.0866 0.3580 0.0866 0.1114 1.0351 0.5712 0.0866 1.0617 0.3898 1.0856 0.0866 0.0866 0.5362 0.3640 0.3143 0.0866 0.8422 0.0866 0.0866 0.0866 1.2897 2.9744 1.1676 0.0866 0.0866 0.7159 0.0866 0.0866 0.0866 0.5390 1.5659 0.0866 0.0866 0.0866 1.3452 1.5679 1.4747 0.4336 0.1555 0.3385 0.0866 0.0866 1.4203 0.0866 0.9649 4.4060 0.6837 0.0866 0.7122 0.0866 0.0866 6.0035 0.4559 5.0757 0.0866 1.4526 0.0866 0.0866 2.3640 3.7755 2.2708 0.0866 1.1662 1.5414 1.7988 0.0866 0.6678 0.7762 0.4677 0.1203 2.6306 0.0866 0.0866 N-acetyl-S-allyl-L-cysteine 0.1426 0.1426 0.1426 0.2812 0.1426 0.1426 0.1426 0.1426 0.1835 1.9401 0.1426 0.1426 0.1426 1.6381 0.1426 0.1426 0.1426 0.1426 0.4648 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 0.2628 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 1.5879 0.1426 0.1426 0.3579 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 0.1426 12.2570 1.0000 0.1426 0.1426 0.1426 0.1426 21.7746 0.1426 1.1648 0.1426 0.7958 0.1426 0.1426 0.1426 12.1104 13.8437 0.1426 0.1426 0.2101 1.1339 0.6257 0.4957 6.9852 0.1426 0.1426 0.1426 0.1426 0.1426 N-acetylserine 0.9369 1.0426 0.6062 1.1542 0.4155 0.4390 0.8387 1.3959 0.5362 1.1872 0.7716 1.5672 0.9036 1.3457 0.6014 1.0430 0.6238 17.1238 0.8118 1.9279 1.2058 1.3435 0.2614 2.0553 1.0591 0.6283 0.6114 1.8416 1.0466 1.1263 1.9038 1.1511 0.6076 4.9809 1.0000 0.6453 1.8369 1.0329 0.6160 1.0245 0.9440 0.5307 0.4778 0.8476 1.7533 0.5846 0.9299 1.0678 0.5749 1.1911 1.0620 0.4719 1.2496 2.9770 0.4455 0.6024 0.4124 2.9201 0.8110 0.3879 0.7442 1.1645 4.5032 0.7397 3.8912 0.8276 1.6226 0.7192 1.0525 6.7470 0.6218 0.5365 1.5065 1.6372 0.8162 N-acetylserotonin 0.9752 0.5728 3.2200 3.4683 1.5573 0.9827 2.1755 1.1237 1.7228 16.0566 0.5935 1.5883 0.9902 4.5161 0.4059 0.4454 3.3615 0.7035 2.7433 3.1086 1.2643 0.6090 0.1994 0.3758 0.1994 0.1994 0.5035 0.8025 0.8239 6.4739 0.1994 0.1994 3.0061 1.9194 5.1204 0.3240 1.6451 0.4179 1.1745 1.2784 1.4391 0.7707 0.5404 1.0155 1.0098 0.3192 2.5779 0.1994 1.2117 0.9121 0.4320 1.1682 1.4360 0.1994 0.9801 0.1994 0.1994 0.8498 0.5772 0.7462 0.8971 0.1994 0.5696 0.9613 1.4693 0.6424 1.8021 2.1339 0.6840 0.4409 1.0557 2.2257 0.2392 5.2974 0.3355 N-acetylsphingosine 6.3477 0.3179 0.1819 0.1819 0.1819 0.6709 0.6777 0.1855 0.2771 1.0000 0.3451 0.5369 2.3541 0.1819 0.6332 0.1819 3.2758 0.1819 0.1819 0.5556 2.4973 0.1819 2.7174 1.7259 27.7008 0.7282 12.7752 0.2562 0.9509 0.1819 0.1819 6.0437 1.3276 0.1819 0.1819 2.7897 0.2301 1.4582 0.1819 1.1557 0.6955 0.1819 0.2489 0.1819 10.5602 0.1819 2.2149 1.8885 0.3324 0.2298 2.3459 0.5703 0.1819 1.0701 3.9904 0.4075 7.0228 0.7995 0.1819 0.6467 0.1819 0.1819 0.6007 0.1819 0.4656 5.0744 1.6019 0.9333 0.1819 0.1819 5.7442 1.0212 9.5879 0.1819 0.1819 N-acetyltaurine 69.9451 0.1058 0.1058 0.3766 0.1058 0.1058 0.1058 2.2826 0.1058 64.6335 0.4233 0.1834 0.4191 10.8568 0.1058 0.5427 0.1573 0.1058 0.1058 0.1058 0.1641 99.5457 0.1058 1.9937 11.2548 0.2279 0.1058 11.2610 0.5903 0.5112 0.1058 45.3777 0.2010 0.1058 0.1058 0.1483 0.2213 14.7457 0.1058 92.5364 0.9345 0.1302 0.1058 0.1058 25.0778 9.6038 1.7707 9.8112 0.1276 1.0655 0.1876 0.4261 0.1058 51.7210 0.1058 43.0563 0.3650 19.2257 0.1058 0.1106 20.7913 4.1420 7.3729 11.3570 0.2354 9.6034 0.6381 0.5492 0.1058 6.5146 0.1058 0.1058 0.8718 0.1058 0.1058 N-acetylthreonine 0.7509 0.5303 0.8266 1.7316 0.6061 0.3632 0.3961 2.1254 1.1605 0.5134 0.8628 1.8321 3.2866 0.3229 0.1621 1.5036 1.2378 2.0361 2.8509 0.6009 2.1724 0.3828 0.6089 0.1621 4.4661 0.1621 0.9741 0.1621 1.0201 1.8230 0.8324 2.2374 0.5474 1.6158 0.6472 0.2760 3.5634 1.4461 0.4250 1.9825 1.8066 0.2888 0.1902 0.1621 0.1621 0.1666 1.5992 2.9752 0.9074 0.1621 2.8938 0.9780 0.5631 5.6814 0.3626 0.2937 0.1621 0.1621 0.2481 0.2038 0.1621 1.2341 1.8741 0.1621 1.2579 1.2704 3.1096 2.6961 1.3553 0.9799 1.3148 3.1052 0.1621 0.7204 0.8837 N-acetyltryptophan 1.2776 0.7277 1.0000 1.2477 0.9398 1.0911 1.1678 0.5127 0.9330 0.8522 1.2439 1.0186 0.6749 0.8974 1.8819 1.7336 1.1116 2.2135 1.2326 0.9132 1.2110 0.6158 1.2281 2.5035 2.5117 0.6685 0.4645 1.1104 0.7100 1.3192 1.0135 2.0517 1.3429 1.5975 0.9312 0.6181 1.2900 1.1621 0.8171 0.8854 0.9846 1.3600 0.8220 0.8521 1.2597 0.4822 0.7517 1.5223 0.6704 1.0015 0.8131 0.5443 0.3831 5.3575 1.6114 0.6701 0.7702 0.9935 0.9776 0.4896 2.1474 0.7027 1.4811 1.2483 1.7686 1.0258 1.3056 1.1340 0.8314 1.2787 0.6568 0.7280 0.4669 0.6733 0.8406 N-acetyltyrosine 1.7109 0.3527 0.4337 2.1653 0.6012 0.3553 1.0000 0.4309 1.4121 1.7750 4.4618 1.2212 2.0840 0.9963 0.4471 1.6489 2.4236 0.6647 2.0583 1.0889 1.1222 0.8979 0.4411 7.3467 1.6934 1.1565 0.9231 0.9143 1.6623 1.6676 0.6558 1.0155 0.5324 0.7885 0.5113 0.4310 1.4695 0.5664 0.9123 1.7033 1.5888 0.9833 0.3228 1.2903 5.8552 0.2726 1.2300 2.9000 0.8204 0.4065 1.4526 0.6337 0.6069 8.1856 0.4110 0.8532 0.6119 3.1598 0.8076 0.2028 1.6195 0.7559 2.1003 0.8822 1.7521 1.6776 1.3201 1.3026 0.5455 1.3881 1.1053 1.1164 0.8825 0.7569 0.3633 N-acetylvaline 1.9947 0.3327 0.3914 0.6727 0.8273 0.3243 0.8690 0.4822 0.6324 1.3760 11.6863 1.1175 1.8648 0.6532 0.8579 1.0646 1.8021 0.3737 4.1447 0.3600 0.8187 1.1842 0.5387 6.3637 4.2816 0.5441 0.6458 0.6294 2.6827 1.1239 0.4029 1.3449 0.5085 0.6513 0.6017 0.3169 1.3598 1.0621 0.6311 2.2747 1.9391 2.2892 0.2720 1.5149 3.4668 0.1737 1.1642 7.7363 0.3338 0.4006 3.4836 1.0000 0.4486 24.9596 0.6555 0.7668 0.6951 5.2381 0.5260 0.6847 3.1399 1.0167 3.1951 0.5378 1.6929 1.3390 1.2086 1.6884 0.5590 1.1613 0.7575 1.7462 1.2314 1.7772 0.2916 N-alpha-acetylornithine 0.5823 2.4903 0.7819 3.1147 0.3396 0.6192 0.7584 1.4024 1.3301 0.6845 0.4642 0.6818 0.7156 1.0000 0.6972 1.4543 2.9447 1.4340 0.9085 0.7557 0.2807 0.6341 1.8910 3.2933 0.1834 1.1476 3.1931 3.9301 0.2165 1.0986 0.6424 0.7566 1.0212 1.4730 0.6441 0.6450 3.5071 0.7426 1.8706 0.4605 0.8564 1.8729 0.4180 0.5393 0.2976 1.5323 2.3021 0.2839 1.3227 1.5083 1.1256 1.5175 1.2513 0.6866 0.7307 0.2262 1.7269 0.6777 2.0733 0.4033 1.7114 1.2729 0.9559 1.7655 0.7310 1.3048 0.9509 0.7885 1.0319 1.1670 1.3539 1.1236 1.3477 1.1103 0.0970 N-behenoyl-sphingadienine (d18:2/22:0)* 1.8780 0.1603 0.5233 1.4837 0.1603 0.8978 0.1603 1.1309 0.4834 0.5842 0.4695 1.5961 0.5251 0.4379 2.0976 0.1677 1.2405 0.1603 0.1603 0.2602 2.1206 2.3997 3.2916 1.2556 1.1270 1.6536 0.1603 1.2448 0.5374 0.5315 0.4131 3.0557 0.5856 0.1603 0.9868 4.7883 0.8564 0.4918 0.3686 5.9983 0.8700 1.0750 0.7468 0.7337 0.8941 0.8208 0.6521 0.5209 1.8543 0.1603 0.8802 0.5093 0.1603 0.2956 1.5999 0.7803 7.1024 2.4653 0.2754 0.1603 1.2457 0.1603 2.1948 2.1279 1.7348 1.9579 1.0132 0.1603 0.1603 1.4750 0.1603 0.4697 5.0062 1.1637 2.2369 N-butyroyl-sphingosine (d18:1/4:0) 0.1328 0.6113 0.3235 0.3951 0.0865 1.0000 0.0865 0.0865 0.2746 0.0865 1.5099 0.0865 5.1590 0.0865 1.7463 0.0865 0.0865 0.0865 0.0865 0.4969 0.0865 0.0865 4.8582 1.7302 0.0865 1.9651 6.1827 0.0865 1.3171 0.0865 0.0865 4.2582 4.9238 0.0865 0.8451 0.2037 0.0865 0.5460 0.0865 0.2779 0.5182 0.0865 0.5299 0.0865 1.1869 0.0865 0.6064 1.6154 1.1816 0.0865 0.5877 1.9290 0.0865 2.1424 2.9111 0.5154 10.4346 0.3898 0.3621 0.0865 0.0865 0.0865 1.9161 0.0865 0.5279 1.9028 0.0865 0.0865 0.1371 0.0865 0.0865 0.0865 4.1290 0.0865 0.0865 N-carbamoylalanine 1.0942 0.3224 0.4447 0.0733 0.0733 1.4320 0.8174 0.5192 0.6367 0.0733 9.1613 1.6864 0.7518 0.1022 0.0733 0.5704 1.1249 0.5087 2.6347 0.0733 1.1703 2.5330 0.2998 2.3422 0.0733 1.8194 0.9796 0.1788 2.5584 0.1484 0.8714 0.2212 1.4473 0.1087 0.3612 0.7967 3.7401 0.1385 0.5388 3.8863 5.2401 0.8681 1.1201 7.9579 1.3080 0.1962 1.4089 9.1751 0.0733 1.2955 8.9180 0.8457 1.3237 23.9591 0.9927 1.4872 0.4096 1.6890 0.0733 0.7643 0.0733 1.3784 1.0073 0.1259 4.7483 0.3840 0.9658 2.2246 0.0733 1.6993 1.1218 0.7318 0.6654 0.8707 1.2709 N-carbamoylaspartate 2.2620 2.4740 0.9963 0.0899 0.1749 0.0899 4.1070 0.0899 0.1898 0.1311 0.0899 2.9586 0.1037 1.4894 0.0899 3.0552 0.0899 0.2875 1.0104 1.4220 0.0899 0.9392 1.2884 15.5995 0.0899 2.8922 0.0899 0.0899 0.0899 2.1425 0.3328 0.0899 0.5898 0.0899 0.8512 0.1726 1.9866 0.0899 0.8008 2.4466 0.0899 2.4493 6.3902 0.0899 0.4234 0.0899 1.6756 2.5379 0.0899 0.6765 0.0899 0.1879 0.1543 10.1965 3.6732 2.1225 0.3473 1.8282 4.4434 0.8873 0.0899 0.4231 0.0899 0.0899 0.5362 0.4177 0.2964 0.3555 1.5448 1.8985 0.5042 0.1007 1.0037 0.7633 1.8498 N-delta-acetylornithine 1.2342 1.0070 0.6876 1.6947 0.4316 0.2938 0.5404 0.9490 0.9147 1.0672 0.2328 2.8172 0.5733 3.1141 0.6368 1.4165 2.0842 0.6788 0.7021 0.4937 0.6076 0.4342 1.5702 5.8520 0.2941 0.9956 1.6611 2.8930 0.6301 0.5570 0.8488 1.1680 0.7442 0.5706 0.1292 1.0000 3.0581 2.3265 1.6197 0.3435 0.8627 1.3515 0.7839 2.3907 1.7155 0.7787 1.5105 0.2931 1.9267 1.4584 2.7823 1.3737 0.7359 1.0328 0.7403 0.4549 1.9559 1.8191 0.4926 0.8130 1.5807 1.1323 1.1225 1.3017 1.0404 1.6308 0.6187 0.5489 0.4510 1.4258 1.2354 1.7933 0.7791 1.0069 0.1823 N-formylanthranilic acid 1.5654 2.1483 0.9819 0.6408 0.6104 1.4818 1.2728 1.4613 1.4691 2.7743 0.9418 1.9586 0.7664 0.9301 2.1631 4.2197 1.0000 0.4855 1.4184 0.6218 0.2251 0.9337 0.6980 1.6165 0.8183 1.8857 0.4730 1.0057 0.5956 0.6698 0.2917 2.0442 1.8547 0.5533 0.6144 1.8048 0.9944 2.8103 0.7039 0.9037 1.9984 2.1201 0.8031 0.6554 2.3638 0.6020 0.7506 2.9241 0.6497 0.5955 0.8382 1.6075 0.4186 2.9450 1.7517 1.0153 0.8619 2.6241 0.7086 1.3066 1.0019 6.7263 3.0212 0.9048 0.7211 1.3885 2.1492 0.9538 2.1297 1.6217 0.8726 0.9573 1.8804 0.6970 1.2233 N-formylmethionine 3.0090 0.5626 1.4501 1.7093 0.3775 0.8368 0.4957 1.5491 1.5465 1.8563 0.6846 2.4002 1.5706 1.3296 0.6554 1.3884 0.3704 1.3417 1.1943 0.8224 1.3655 1.3529 0.3615 2.3626 3.4751 0.5177 0.4258 0.9157 0.5792 1.0240 0.4799 2.1287 0.2572 0.4764 1.0376 0.4913 0.7946 1.2504 0.4096 1.7013 0.7388 0.4707 0.6951 0.8523 4.3844 0.7194 1.0734 1.5032 0.8061 1.4233 0.8579 0.7662 0.5246 3.4039 0.3909 1.4286 1.1484 2.7247 0.6372 0.4971 2.1180 1.3459 1.6481 1.1008 2.2787 2.4518 0.8467 1.0000 0.5559 1.8535 0.9088 1.0992 0.7774 0.9181 0.8861 N-formylphenylalanine 0.9622 0.7195 0.6844 1.4084 0.6499 0.7332 0.9040 0.8404 1.5763 0.6512 1.0159 1.1137 1.0978 0.8392 0.7361 0.8604 1.0000 2.2692 1.1232 0.7752 0.7298 1.1517 0.7214 1.6652 1.1445 0.4135 1.1266 3.2385 0.8102 2.0796 0.6294 0.8869 0.9616 0.6480 0.7127 0.7205 1.4408 0.9149 1.0766 1.2010 1.4328 0.6412 1.0600 1.1346 1.2770 0.5493 1.4308 1.2854 1.1887 1.7735 2.4845 0.6336 0.9843 2.4759 0.7778 0.8155 1.4770 1.3914 0.7959 0.8224 0.4324 0.8106 1.0454 0.8337 1.0516 1.2708 1.3087 1.3849 0.8474 5.6605 1.3417 1.2395 0.8722 1.6626 0.8611 N-glycolylneuraminate 1.3820 0.2610 2.3437 0.5613 0.3563 0.5050 0.2610 0.4492 0.2610 1.1445 0.2610 0.8984 1.3438 5.6860 0.2610 1.0207 0.2610 0.2610 0.5312 0.2610 5.0313 2.2250 0.2610 0.6591 1.8722 1.6008 0.2610 0.2610 0.9038 1.5265 0.2610 0.2610 0.2610 0.2610 0.7626 0.2610 1.0702 2.3041 0.2610 1.5411 0.5536 1.3978 0.5573 0.7092 0.8776 0.2610 0.2610 0.2610 0.4513 0.2610 0.2610 0.3478 0.2610 0.2610 0.9793 0.9736 0.5391 2.3116 0.2610 1.4095 1.6515 1.3130 0.2610 1.7686 0.8293 0.9601 0.2610 0.2610 0.2610 0.2610 0.2610 0.2610 0.2610 4.3988 0.2610 nicotianamine 31.9740 1.8704 1.5861 1.8138 0.5785 0.3044 0.6701 1.1028 1.0542 1.0765 3.3296 5.3288 0.1415 0.8448 0.6847 0.7279 0.6955 1.0480 0.4973 0.5035 1.1147 3.1759 0.2091 0.3045 4.6535 0.3511 1.5912 1.2814 0.8870 3.9679 0.5052 2.2052 1.0716 1.2816 0.2325 0.5181 5.2042 1.8836 1.5260 1.9877 0.9342 0.7736 0.1428 1.3328 0.3257 1.7408 0.9053 0.7987 0.0794 3.3100 0.9520 0.9363 0.7453 2.5189 0.0794 0.2060 1.0903 2.2862 0.7248 0.6907 43.9176 2.3875 0.6931 11.5178 1.1351 8.4985 0.7698 0.4743 0.8391 0.3686 0.4749 3.8122 4.7488 2.5932 0.5918 nicotinamide 0.8511 1.8917 1.2236 0.8316 1.2979 0.6619 1.1175 0.8106 1.5397 1.1091 1.2558 0.6855 0.6138 0.5393 1.2459 1.2643 0.8896 1.1997 1.1009 0.9305 1.0974 0.6292 0.6193 0.8676 1.1632 0.8667 2.1752 0.7350 0.8077 1.0019 1.4288 0.7291 0.9232 0.7560 0.9834 0.9790 1.1154 0.6744 1.0466 1.1807 0.9524 0.9803 0.8699 0.9055 0.5604 2.2414 1.1754 1.2635 1.2592 0.5617 0.7955 1.8255 0.8968 1.0186 1.4645 1.3297 1.2007 0.9681 1.1619 2.1324 1.4913 2.3683 2.3627 0.6808 0.9248 0.8651 1.4390 1.6168 0.9530 1.5126 1.3794 0.8386 0.7565 0.6634 1.0000 nicotinamide riboside 6.5307 3.0545 0.6774 1.3515 0.3833 0.7371 0.2693 1.3386 5.8065 11.4162 0.3882 0.2372 0.5165 0.3999 3.9221 0.2876 0.4306 7.2399 5.7432 0.3731 0.4919 2.2033 0.4666 0.3406 0.6160 14.2205 1.7770 0.2825 0.2331 0.8904 1.2239 0.7896 0.7323 1.0789 0.7519 4.7556 12.3831 1.4213 9.0968 0.2498 0.2879 9.3889 1.0000 0.3583 0.2573 6.2611 0.3531 0.5598 0.9170 0.6106 0.6391 0.5024 1.2050 1.6480 16.3875 2.1215 14.8460 1.8352 0.9356 14.3409 3.2893 5.2950 1.5450 0.9925 1.7407 12.1800 5.0101 0.4301 1.3764 0.7089 3.4877 0.6736 5.9368 0.5509 2.0419 nicotinate 1.8298 0.7357 1.3709 1.8569 0.4255 0.7299 0.6934 1.6486 1.9521 0.8460 0.8094 2.0137 1.1018 2.0859 1.3086 0.9131 1.1059 0.5087 0.6799 0.4846 0.6748 0.3837 1.7178 1.1173 0.8936 1.0452 0.6981 1.2071 0.8227 0.6512 1.0265 1.3983 0.5135 0.5239 0.3347 0.4340 2.8200 1.0029 1.1036 0.7702 1.1445 1.0000 1.4378 0.4443 0.9178 0.6116 1.1631 0.6765 1.5669 1.6124 1.6374 1.0779 0.4653 1.1390 1.1724 0.6319 1.1941 2.0864 0.2331 0.5973 1.0107 1.0425 0.3928 1.7160 1.6218 1.6779 1.1863 0.6258 0.3598 0.8977 0.7561 0.8301 2.1751 0.5502 0.2442 nicotinate ribonucleoside 0.5796 1.4148 1.5159 1.4616 0.9139 1.3118 1.0000 0.6994 0.7406 0.2282 0.7305 1.0605 1.1180 1.9302 1.0730 2.4650 1.3641 0.1788 0.3821 0.6544 0.9348 0.5956 3.4374 1.1181 8.4745 0.2699 1.9648 0.8094 1.0663 0.9503 2.0140 0.7489 0.7035 0.3750 0.2532 0.3210 1.2118 1.2577 0.6938 0.7219 1.0956 0.6956 1.6341 2.0088 1.5682 1.1599 1.3203 0.7742 2.2615 1.0498 0.9196 2.0301 0.1322 0.3058 0.1605 0.9763 1.2572 1.7636 0.6454 0.1305 9.2267 2.2891 1.9534 1.7258 1.6131 0.4682 0.4516 2.0025 0.0248 0.4631 1.4399 1.3241 0.1907 0.9251 0.0545 N-linoleoylglycine 0.2049 0.2049 0.2049 0.2049 0.2049 0.2049 0.2049 0.2049 0.3482 0.2049 4.7906 0.2049 0.9970 0.2049 1.0000 0.2049 1.1781 0.2049 0.2049 0.2049 1.4134 1.6356 0.2049 5.9888 0.4049 0.3449 0.2049 0.3618 0.2049 0.2049 0.2049 0.2049 0.2049 0.2049 0.2049 0.2049 1.8406 0.5402 0.2049 0.5759 0.2816 0.2049 0.2049 0.2049 1.3733 0.2049 0.2049 2.0439 0.2049 0.2049 0.6291 0.2049 0.5130 9.9431 2.4024 0.5349 0.2049 0.7176 0.2049 0.2049 0.2049 2.4160 0.2049 1.9319 0.3096 0.3478 0.2049 0.2049 0.2049 9.9865 0.2049 1.6925 0.2049 1.0774 0.2049 N-methylalanine 1.2102 1.7786 1.8694 0.5369 1.2874 1.1013 1.5728 0.4642 1.1392 1.6614 4.2976 0.9872 0.7118 1.1088 5.7095 1.7309 0.8586 0.5078 0.9261 0.3585 6.5529 1.8321 2.1661 1.7735 0.1754 1.1514 1.3254 0.5907 0.7070 0.8216 0.7857 0.9099 5.7994 0.1754 2.1280 3.2244 1.1650 0.4227 0.7581 1.5592 4.7578 0.5557 1.1969 0.4524 0.9160 0.8921 0.2911 1.2082 0.8464 0.9793 0.9364 1.7165 0.1891 1.2432 2.3187 1.2072 2.9701 0.7576 0.8799 0.6997 0.6545 1.6711 0.8933 0.8926 0.3456 0.9335 2.0369 0.9320 0.4949 0.8416 1.6888 1.0128 3.2233 1.1992 0.4609 N-methyl-GABA 3.6366 1.0225 1.6663 0.2070 0.4778 1.6837 0.7541 1.7527 0.2804 1.2782 0.2070 1.3427 0.4780 0.7267 0.5134 0.2070 0.2081 0.2070 6.4106 0.2070 0.2598 0.2070 0.2070 0.7027 0.2070 2.8850 0.7359 0.3137 1.6739 0.2070 0.2070 1.0000 0.2070 0.2070 0.2070 1.4860 0.4808 0.2070 8.2852 0.2070 0.2070 0.3319 0.5369 0.2070 0.2070 0.2070 2.6291 0.2070 0.2070 0.2070 0.6175 0.2070 0.3820 15.1983 0.2070 0.8642 2.2527 0.8260 0.2070 0.2070 0.2070 2.0058 2.6666 0.8150 1.8561 0.4074 2.7925 0.2070 0.2070 2.4498 0.2070 0.2070 3.7279 1.6274 0.3903 N-methylhydantoin 1.5882 0.2232 0.2991 1.9843 0.1079 0.1079 0.2914 1.9695 0.8076 6.2453 0.1079 1.0497 0.2976 0.1414 0.1079 0.2646 0.9503 0.8369 0.1079 0.3471 0.1079 0.1079 0.1079 1.4328 11.2131 0.5976 0.1079 1.4119 0.1079 0.1079 0.1079 4.0136 0.1079 0.2805 0.1079 0.2714 0.5621 12.2243 0.1079 0.5253 0.1079 0.1079 0.3055 0.1079 2.9872 0.2856 2.0619 66.0172 0.1079 2.4187 0.4759 0.1079 0.1079 482.2435 0.5822 0.6348 0.2938 95.2773 0.1079 0.7940 6.9886 18.0669 59.2172 8.4570 2.3054 2.2769 0.6333 1.2199 0.1079 6.1345 0.2894 2.3088 2.1882 0.1079 0.3475 N-methylphenylalanine 0.0477 4.2632 0.7414 0.2953 1.1736 0.4878 0.4944 1.5505 0.1993 2.8600 0.8483 0.4087 0.5132 1.8139 0.9073 0.6031 1.1581 0.1297 0.3950 1.6602 0.3212 0.7116 0.2634 0.3467 0.0477 1.0270 4.4889 0.5657 3.5415 7.6180 0.2353 0.5300 0.8027 0.1140 4.7845 3.7654 1.9994 0.1357 4.9797 0.0477 0.3147 1.0000 1.8667 8.9613 0.1477 2.4379 5.8582 1.5520 0.7358 0.6607 8.2987 1.0803 1.3874 0.0477 1.0777 0.6640 2.0024 0.2352 1.7145 0.6331 0.1108 5.7522 4.2822 0.0477 1.5540 0.9283 1.5491 2.3035 0.0483 0.7417 8.4130 2.3961 0.1096 1.1899 15.7965 N-methylpipecolate 1.5055 1.7604 0.5332 1.6378 2.5667 1.6871 0.5684 2.8579 2.6345 0.9611 0.4468 0.4308 0.2149 0.3307 0.8123 0.3651 0.9908 7.8329 3.0605 5.4431 0.5530 0.2682 1.5274 0.6613 1.5356 0.3450 1.0443 1.9901 0.3348 2.4558 2.2171 0.0787 0.3224 0.6625 0.9927 1.0613 7.3716 0.3701 7.0470 0.9576 1.9600 0.5025 2.4729 1.0000 0.1454 2.5628 1.3078 1.3619 0.3657 1.3776 1.3243 0.2598 2.7743 2.7575 1.3037 0.3320 2.0182 0.6197 0.7732 1.1651 1.6645 0.6858 4.2208 2.4591 2.1283 0.5951 0.7076 1.4161 0.2392 2.8477 0.4174 0.8757 0.1101 0.7917 0.6268 N-methylproline 1.0185 0.0742 0.6633 0.2992 3.1985 1.3671 4.4037 1.0172 0.4556 4.1824 0.1513 1.0023 3.3815 0.5519 2.5376 2.3065 0.6245 0.0734 8.3777 4.9596 0.6524 1.8475 0.7608 0.4660 0.2777 4.6824 17.7561 0.0788 0.4190 0.0430 0.0372 1.0915 0.0269 0.0623 0.0352 1.0000 0.9788 2.6160 0.0836 0.3799 8.8138 6.0540 0.8046 0.3684 0.1961 2.9335 0.1880 0.6872 0.5570 0.3100 0.9727 1.4165 0.1768 2.0335 0.3742 1.9213 2.6694 0.9005 4.2392 9.0788 0.1847 1.1989 1.3855 2.4597 6.1857 10.4633 2.5391 2.3320 0.1870 0.1122 6.3203 15.0817 2.9583 1.0673 0.0098 N-methyltaurine 0.2444 0.2444 0.2444 0.2444 0.2444 1.4789 0.2444 0.2444 0.2444 0.9776 0.2444 0.8259 1.9698 3.7236 0.2444 0.2444 0.2444 1.4071 3.0410 0.2444 0.2444 0.7462 0.8944 0.2444 0.2444 0.2444 0.7523 0.2444 0.2444 0.3648 0.2444 0.2444 0.8527 0.2444 0.2444 0.2444 1.4366 6.9005 0.3341 0.5924 0.5787 2.5200 1.9934 1.5101 0.2444 0.2444 0.2444 1.4932 4.9164 0.6439 2.1922 1.1090 0.2444 1.4769 0.2444 0.2444 0.4893 1.0246 9.3125 0.9085 0.5646 0.8060 1.3296 0.3132 0.4667 1.6804 1.0000 0.2444 0.2444 4.1318 0.2444 0.2444 0.2444 0.3918 0.6764 N-oleoylglycine 0.0440 0.0440 0.0440 0.0440 0.0440 0.0440 0.0440 0.0440 0.0440 1.2650 2.4843 0.0440 0.3324 0.0440 2.6659 0.0440 0.0440 0.0440 0.0440 0.0440 2.0058 0.2583 0.0440 7.0396 1.3694 0.0857 0.0440 0.0440 0.0440 0.0440 0.0440 0.2295 0.0440 0.0440 1.0226 0.0440 0.5195 0.0440 0.0440 0.0440 0.1003 0.0440 0.0440 0.0440 0.9324 0.0440 0.0440 3.0771 0.0440 0.5124 0.0440 0.5312 0.0440 2.4369 1.1174 0.8767 0.3812 0.0440 2.5356 0.0440 0.0440 1.3498 0.0440 1.8560 0.4659 0.0440 0.0440 0.0440 0.0440 3.0760 0.0440 0.9774 0.0440 0.0440 0.0440 N-oleoyltaurine 1.7824 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 9.8005 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 3.9433 0.2583 0.2583 0.6015 0.2583 0.2583 1.0127 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.3564 0.2583 6.8257 0.2583 0.2583 0.2583 0.2583 2.7197 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 0.2583 9.2834 0.2583 0.4012 0.2583 0.2583 0.3931 0.2583 0.2583 0.7529 0.2583 0.2583 0.2583 0.2583 0.2583 0.9873 0.2583 0.2583 0.2583 0.2583 0.2583 nonadecanoate (19:0) 1.0825 1.5543 0.6716 0.5432 1.0000 0.5327 0.3117 1.2855 3.2900 0.3790 0.8749 0.1600 0.3471 0.1277 0.6227 1.2291 2.8347 0.7626 0.6803 2.1123 1.0432 0.6021 1.2890 2.8826 0.4935 0.3698 0.4768 1.3888 1.3083 0.3635 1.6886 1.1546 1.3874 1.2171 0.6343 1.9388 0.3165 1.4033 0.5054 3.0963 0.1328 0.3155 0.3385 1.7329 1.5510 0.3142 1.6356 4.0391 1.1004 0.7953 0.7566 0.9908 3.8366 1.3023 0.6771 1.9748 1.5302 1.2125 1.6670 1.1437 1.2739 0.8479 1.4878 0.3468 0.1940 0.6682 3.8101 0.4585 4.9231 1.0098 0.3720 0.3659 0.7843 0.4797 1.5553 N-palmitoylglycine 0.5406 0.0949 0.3445 0.0949 0.9031 1.2483 0.4251 0.0949 1.1373 1.7157 5.8103 0.0949 0.3435 0.0949 2.1406 1.0177 0.8339 2.1853 1.0872 2.1832 2.4253 1.0000 1.0583 9.0191 1.5209 0.4289 0.1305 0.0949 0.6882 0.7961 0.5655 1.0763 1.7179 0.8556 1.2123 2.3256 0.5135 0.7132 0.0949 1.3206 0.0949 0.3246 0.0949 1.0796 3.0005 0.0949 0.9567 9.0416 0.5085 0.3358 0.4196 1.3312 0.0949 4.6382 1.0849 1.5292 1.6955 0.4053 2.3708 0.0949 0.0949 0.8552 0.5036 0.8300 0.3752 0.5504 1.2380 0.3716 1.6236 0.9659 0.3192 0.5787 1.4751 0.2021 1.0376 N-palmitoyl-sphingadienine (d18:2/16:0)* 1.1284 0.7479 2.0133 0.8998 0.2957 1.9807 0.3380 0.6980 1.0305 0.7014 1.1911 1.5502 2.5410 0.7596 4.5379 0.8525 0.2910 0.2266 0.1807 0.9345 1.8926 1.9858 2.8843 2.2112 1.1901 2.4185 0.8432 2.0639 1.2519 0.5712 0.4703 1.5901 1.7639 0.5859 1.6442 3.0983 0.8987 0.8993 0.3679 1.7107 3.0976 1.1038 1.3564 0.5517 2.0925 0.7505 0.8436 1.8513 1.0593 0.4517 0.7284 1.1836 0.3912 2.1766 1.3987 0.7657 4.7032 1.3495 0.5137 0.0950 0.5314 0.1921 2.0024 1.4222 1.0755 1.6615 0.9514 0.4596 0.2529 0.8732 0.2632 0.7249 5.1764 1.0000 0.3523 N-palmitoyl-sphinganine (d18:0/16:0) 1.0478 0.3874 1.2906 0.8506 0.5369 2.7731 0.4634 0.5808 1.0000 0.9416 1.8327 1.2094 1.1162 0.8989 5.9331 1.4011 0.2217 0.3079 0.3702 2.2532 1.5074 1.8277 1.9312 2.0515 0.9747 1.5779 0.7448 3.3591 2.0437 0.6417 0.6959 0.9762 2.1789 0.6255 1.0608 1.7620 0.8206 0.6429 0.3364 1.5323 3.5972 1.6532 1.3743 0.4756 1.6295 0.9029 0.9177 5.3792 0.7381 0.5148 1.1678 1.2691 0.2333 0.7455 0.8662 1.1465 2.6183 0.6333 1.1900 0.0412 0.5866 0.5040 2.6511 1.0553 1.1804 1.9051 1.0870 0.4083 0.4046 0.7216 1.2370 0.4859 3.7011 0.9435 0.2967 N-palmitoyl-sphingosine (d18:1/16:0) 1.7433 0.3140 0.8572 0.8402 0.2948 1.8227 0.4897 0.9728 1.2241 0.7086 0.7529 2.0281 0.7061 0.7767 3.4054 1.6000 0.2607 0.2846 0.3363 1.2642 2.5240 1.9873 3.2611 2.3739 1.1117 2.0856 0.4165 2.0580 1.0000 0.6202 0.7304 1.3369 1.3262 0.5529 1.4494 4.0122 1.5541 0.8510 0.2974 2.8138 3.7489 1.1867 1.9435 0.6132 2.2918 1.5159 0.9346 1.5881 0.9325 0.6337 0.7116 1.6399 0.7212 0.5468 2.2792 1.1980 4.5323 1.1002 0.7165 0.3218 0.3975 0.3011 1.9731 2.1759 1.4292 4.3957 0.7322 0.3244 0.3686 0.7738 0.3536 0.5522 4.5349 1.3874 0.6566 N-palmitoyltaurine 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 1.5226 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 1.0000 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 2.0254 0.0710 0.0710 0.0710 0.0710 0.4871 0.0710 0.0710 0.1089 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 1.1614 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 0.0710 N-pentadecanoyl-sphingosine (d18:1/15:0)* 0.8603 0.3797 0.8801 0.6979 0.3701 1.3124 0.1352 0.6317 1.3187 0.3503 1.8694 1.1272 0.8448 0.2665 9.8201 0.9240 0.1104 0.0843 0.1934 1.4743 1.5867 1.6715 5.3578 1.4774 0.4181 1.3213 1.4620 1.0000 1.4533 0.0843 0.9817 0.6627 3.6033 0.0843 1.7154 2.3250 0.5429 0.5456 0.3065 2.2376 2.7886 1.6007 0.8055 1.0230 1.0253 0.3895 0.1971 5.3246 1.7403 0.2937 0.7429 1.0404 0.0843 1.6831 0.8221 1.0363 6.4031 0.7762 0.0843 0.0843 0.2593 0.0843 2.1986 1.1120 1.0195 1.2527 1.1171 0.2010 0.0843 0.3972 0.4409 0.3090 3.9455 0.7815 0.0843 N-propionylalanine 1.9521 0.4280 0.4473 0.7258 0.2356 0.8333 1.2276 0.3752 0.3539 3.4093 5.1056 2.9295 1.2591 0.4369 1.6727 1.4603 0.5584 0.2272 3.1487 0.4117 0.8088 1.4449 1.7822 5.9046 1.1178 2.3089 0.9830 1.2642 0.7760 0.1263 0.1712 1.9833 0.3299 1.0098 0.5506 0.3569 3.5192 0.6710 0.2018 0.9612 1.5870 1.1746 0.1918 1.1272 2.3509 0.2217 0.6855 2.4735 0.1718 1.0068 2.4797 1.3887 0.2949 15.6334 0.5860 1.7681 0.7786 2.8680 0.1263 0.5303 2.3892 1.6638 0.9504 1.0332 0.8788 1.9201 1.0000 2.0152 0.3024 0.9419 0.4800 0.5426 1.4564 2.0644 0.1263 N-propionylmethionine 4.1235 0.1655 0.5686 1.2495 0.6352 0.4054 1.4469 0.4995 0.8435 1.0861 6.6215 4.3379 5.0250 0.8799 1.1666 3.0307 0.7490 1.2164 4.8962 0.6108 0.8504 1.9157 2.9236 40.8209 2.4668 1.0000 0.2604 1.1977 3.6389 1.4946 0.0887 2.1300 0.9067 0.6163 0.3758 0.3846 1.1962 0.6687 0.1199 3.9162 2.0797 0.6473 0.3885 0.6190 1.6296 0.3599 0.9888 8.4895 0.3498 0.3790 0.9764 0.4652 0.0869 108.6267 0.3940 1.4173 0.6583 3.3600 0.4323 0.5407 2.9934 0.6701 0.8756 0.3902 1.3835 3.6361 5.0176 5.8585 1.3212 1.2429 0.2455 2.2552 7.1099 3.6274 0.3781 N-stearoyl-sphingosine (d18:1/18:0)* 1.9521 0.4430 1.2876 0.7474 0.2032 1.3930 0.4314 0.8615 1.7400 0.6394 0.6825 1.6702 0.8486 0.3621 11.3637 0.9225 0.2725 0.1309 0.1480 1.2504 2.9350 2.4829 7.9461 4.1698 0.4788 3.0613 1.6588 0.3589 2.0636 0.5567 0.7211 3.6018 2.6916 0.5211 1.4644 4.3079 0.4577 0.8529 0.1309 5.9494 2.6277 0.8166 1.0775 1.3184 2.4089 1.3750 0.8250 2.3012 2.1494 0.4884 0.8848 0.9088 0.1920 0.6569 5.8130 1.8550 7.3198 1.8359 0.1309 0.1309 0.1719 0.2295 3.5765 1.7943 1.2410 2.9214 1.9513 0.2402 0.2881 0.1999 0.5859 0.1344 8.3797 0.4874 0.1688 N-stearoyltaurine 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 1.3643 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.9366 0.0844 0.1800 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 2.5472 0.0844 0.0844 0.0844 0.0844 1.0634 0.0844 0.0844 0.1512 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 3.0303 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 0.0844 OAHSA (18:1/OH-18:0)* 0.2373 26.9997 3.1502 0.5926 0.1248 0.7442 10.4746 15.4968 1.9558 4.9049 0.1115 0.8007 0.1467 0.3991 3.0878 0.1475 2.8805 0.6103 0.0779 1.5147 0.0707 1.1125 9.0190 4.4559 1.0622 0.6335 1.4286 6.3303 0.6798 1.6134 0.1994 1.9686 0.5212 0.5648 0.6366 0.5816 1.2302 0.6765 1.1734 0.4759 0.3071 8.2212 2.0365 0.3009 1.0782 18.9571 1.8330 0.2341 0.3588 0.3068 1.0000 0.1069 53.8971 0.1981 5.7468 0.4051 24.0253 2.0379 0.3335 11.5662 1.4759 13.6045 4.8938 8.4050 0.0840 0.1564 0.1344 1.1885 3.7761 4.4886 0.5632 0.0787 2.9823 0.1128 0.6997 octadecanedioate 0.8734 1.4622 0.4720 0.7531 1.6212 3.8822 1.4352 1.4590 0.9804 0.3576 1.0000 0.6214 0.3674 0.3775 1.0476 1.4066 0.6941 1.7359 1.4103 2.2593 0.4744 0.3900 0.9357 1.3154 0.3213 1.2597 0.3767 0.6870 0.9309 1.2880 2.1348 0.3178 1.4366 1.5870 0.6223 0.4262 1.2765 0.3321 2.4217 0.4014 0.4735 2.3438 1.1566 2.0366 0.4343 0.4678 1.4069 2.0793 0.8698 0.5777 1.7976 0.6678 2.7157 2.1386 2.6993 0.2013 0.4928 1.5231 2.4376 0.6534 0.2748 3.0597 1.0542 0.2534 0.4769 0.3276 2.8431 1.6630 0.9890 1.1518 1.4429 0.2333 0.6847 1.5604 2.4561 oleanolate 3.3051 14.1697 0.0229 4.4963 2.3305 0.4195 0.3948 1.1552 0.7077 0.0463 0.1999 0.1062 0.6349 0.1265 0.0229 0.1568 0.4674 8.5905 0.7223 1.0399 0.5040 0.0332 0.2592 0.0888 5.4019 0.0402 0.9835 27.3490 1.1751 1.0950 1.2288 0.1875 0.7515 14.2338 1.4972 0.2214 0.2511 0.0229 2.8898 10.0616 0.5050 0.1394 1.3248 63.9421 0.2471 1.1763 0.4583 1.4680 12.8958 28.8969 1.2798 0.2319 7.5250 0.2066 0.1300 1.2691 8.1990 0.9786 0.1434 0.4725 1.1408 4.5180 8.4050 0.1507 10.0891 2.4731 0.0864 0.9432 1.9854 0.6034 1.0000 3.0034 2.0831 1.7887 1.7368 oleate/vaccenate (18:1) 0.6554 3.6353 0.8525 1.3459 0.2603 0.3583 0.7510 1.2354 2.6987 0.5353 1.3229 0.8124 0.8651 0.7811 1.3773 0.4647 1.9352 1.5880 0.5186 0.7514 0.7560 1.8049 0.5457 1.2985 0.5408 0.3373 0.9397 3.4752 1.0439 1.7745 0.2680 0.4921 0.3351 1.8313 1.2935 1.0686 1.0767 0.7056 1.0814 0.8460 0.9097 1.2904 1.6242 1.0276 0.9287 0.8202 1.3515 0.3895 0.5428 0.8905 2.1034 0.5005 3.8320 0.8674 1.0497 0.7852 1.2569 1.6421 1.1751 1.6249 0.9736 1.4782 1.2339 1.4912 0.9356 1.3410 0.5450 0.3205 1.9728 4.6004 0.5179 1.0000 0.6825 1.4135 2.0105 oleoyl ethanolamide 3.3646 1.2465 2.2133 3.3394 0.0901 2.3955 0.2287 1.8337 3.1071 0.5662 7.9344 3.6126 0.8752 1.0733 3.1544 0.1851 1.0047 0.0789 0.2601 0.1526 0.2931 2.2921 1.0000 5.3208 12.7245 6.2690 0.3032 1.2035 0.3465 0.3868 0.0830 3.5969 0.3755 1.0528 0.4859 0.4328 5.3038 11.3929 0.5484 1.0832 3.6676 2.4427 1.8816 0.5442 30.2211 0.8321 1.1206 1.3863 0.2551 7.0234 0.8425 0.6976 0.3608 3.8273 0.9104 3.0784 0.6793 4.0353 0.8633 0.7504 0.9719 0.3595 0.6805 17.5473 1.0572 4.6981 1.4218 0.3316 0.2060 0.7106 0.0514 0.9361 0.9359 1.2366 0.1046 oleoylcarnitine (C18:1) 1.0156 1.0362 0.0387 0.5472 0.0387 1.6858 0.0387 0.9513 0.3099 6.4678 0.3736 3.6253 0.7268 0.4294 1.3996 0.4060 0.0387 0.0387 0.5802 1.3772 0.3427 1.7248 0.0387 5.7207 12.5646 6.1052 0.0387 5.4629 0.1562 0.2806 0.1620 5.1706 0.2023 0.2440 6.0104 0.5810 0.5356 3.4653 0.7854 0.2189 0.7850 1.2464 0.0387 0.0387 26.7454 1.8931 0.0387 0.0387 0.1886 1.0000 8.7103 0.8304 0.7695 0.7310 0.3851 0.5146 1.8200 1.2019 0.1777 0.2415 2.8564 0.0387 0.0387 25.1172 3.8691 1.9869 0.3620 0.0387 0.0387 14.7330 0.0387 5.8421 4.1105 0.0387 1.8332 oleoylcholine 0.2312 0.6984 0.3872 1.0070 0.2312 0.2312 0.2312 0.6648 0.5029 0.2312 1.4529 1.3894 0.2312 0.5322 0.2312 0.2312 0.5336 0.2312 0.2312 0.2312 0.2312 0.9245 0.4532 0.9680 0.6128 0.2312 0.2312 1.9781 1.0000 0.2312 0.2312 0.2312 0.2312 0.2312 0.2312 0.2312 0.2813 0.2312 0.2312 0.2312 3.3933 0.5638 0.3019 0.2312 0.8916 5.0333 0.4896 1.0581 0.2312 0.2312 3.4457 0.2312 0.2312 3.5803 0.2312 0.2312 0.2312 2.0294 0.2312 0.2312 1.7304 0.2312 0.2312 1.3024 0.2312 2.4105 1.9042 0.2312 0.2312 7.3253 0.2312 0.2312 2.9832 0.4623 1.2328 oleoyl-linolenoyl-glycerol (18:1/18:3) [2]* 0.3100 0.0447 1.1227 4.0492 0.0447 0.0447 0.2527 2.2626 0.8965 0.0447 0.0447 8.1906 1.9298 1.3037 0.0447 0.0447 0.0447 0.0906 5.8523 0.0447 0.0566 0.0447 0.0447 0.0684 0.4196 1.9210 0.0447 2.5268 0.0554 0.6199 0.0447 0.2116 0.0447 0.0678 0.7153 0.0447 2.7879 0.0447 10.0271 0.0447 4.0142 1.8358 10.8992 6.1336 1.4990 1.6023 0.6902 0.0447 0.4042 0.1536 0.0447 0.0447 2.4395 0.0447 0.3760 2.3594 0.2750 0.8692 0.5775 0.0447 3.8867 16.4261 10.9159 0.5256 1.1035 0.0447 0.4294 0.0447 0.4985 0.0447 0.0447 2.1782 0.0447 0.0447 0.4922 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] 0.1519 13.1062 1.6337 6.0475 0.0336 2.2692 0.5008 1.0811 4.9857 0.1474 0.4133 5.1549 2.0279 1.9924 10.5271 0.1255 4.7326 0.0722 1.1213 0.0853 0.0945 24.3509 0.0336 0.2154 0.1472 1.1168 0.5577 1.8053 0.3639 0.4996 0.6423 0.0947 0.2229 0.0937 0.3040 0.8440 7.4860 1.1654 0.6848 0.0336 19.4995 7.5661 18.0602 0.8922 1.3763 1.7913 1.4913 0.0358 0.1230 0.1011 5.2224 2.1923 0.6170 1.8027 0.2668 0.9189 0.4259 1.6659 0.4691 6.7237 4.8410 9.1970 0.3475 0.8866 1.4846 5.0936 0.3249 0.5361 0.7554 23.4651 0.0336 1.1311 0.4465 18.1847 1.1779 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] 0.1801 4.9983 1.2212 4.9079 0.1785 2.9971 0.4748 1.2196 1.8784 0.2868 0.2503 3.9415 1.6746 1.5829 7.7841 0.1425 3.0425 0.0674 1.6924 0.1460 0.1279 11.3633 0.0250 0.1716 0.3113 1.3455 1.0000 1.0165 0.1995 0.4988 1.1028 0.0827 0.2444 0.1167 0.3056 0.6451 3.9736 1.2006 0.8248 0.0234 10.2490 3.1468 7.6685 1.6850 1.4049 1.2155 1.1356 0.0346 0.2862 0.1095 2.6808 2.4152 0.3330 2.0200 0.2516 0.6984 0.4034 1.6992 0.5712 4.7171 4.7576 3.5418 0.7911 0.7541 1.0552 3.1702 0.2400 0.8018 0.7650 7.7016 0.0433 1.0314 0.1987 7.9371 0.8925 oleoyl-oleoyl-glycerol (18:1/18:1) [1]* 0.0559 7.7158 8.4967 6.5112 0.0559 0.2094 0.4492 0.4596 8.3622 0.0559 0.0559 3.0375 3.8053 2.2337 16.6738 0.0888 2.7191 0.0559 0.2278 0.0559 0.0559 22.9510 0.0559 0.0559 0.0559 0.2972 0.1498 7.4219 0.3677 0.5141 0.0559 0.0559 0.0559 0.0559 0.1658 0.4550 6.5712 1.1896 0.9471 0.0559 30.0255 10.4395 44.9486 0.6641 1.2234 0.6230 1.0000 0.0559 0.0559 0.0559 1.3769 0.1788 0.0559 0.6761 0.0559 0.1710 0.1607 0.9966 0.0559 10.8208 6.1463 12.0230 0.1232 0.0559 0.3552 16.3453 0.0559 0.0559 0.8722 64.7353 0.0559 0.8403 0.0770 13.8700 1.3871 oleoyl-oleoyl-glycerol (18:1/18:1) [2]* 0.2750 2.6664 9.9023 10.6003 0.2512 3.4936 0.8600 0.7111 6.8700 0.2294 0.3238 5.8497 5.1248 3.3343 21.3550 0.1515 0.8144 0.0467 1.0823 0.2065 0.1598 23.6275 0.0265 0.2548 0.1609 1.3466 1.2582 7.4283 0.5199 0.7729 0.4535 0.0984 0.1488 0.2429 0.5675 1.1271 7.9647 2.4471 1.3309 0.0340 28.5501 8.2225 30.1261 2.1954 3.5539 0.8053 1.3931 0.0728 0.3675 0.2256 0.7281 1.6564 0.3877 2.4411 0.0265 0.7513 0.5002 2.1866 0.9177 12.1250 13.1051 8.0441 0.5160 0.5114 1.1056 16.6373 0.1192 0.3635 1.3398 38.0013 0.0417 1.7005 0.3594 10.9013 1.7869 ornithine 1.5020 1.0442 1.7771 2.1353 0.2663 0.5943 1.2919 1.2485 1.1876 1.6864 0.4285 0.9173 1.1125 0.8437 1.1047 1.8479 2.6169 0.5902 1.5433 0.8802 0.6484 0.7456 3.1036 7.4771 1.0610 1.0000 1.2492 4.6763 0.2507 0.5853 0.4510 1.1819 0.3426 0.5507 0.4992 0.9347 2.5887 1.6144 0.7695 0.8412 1.4487 1.4097 0.3887 0.8819 0.3190 0.7607 1.0881 0.7892 1.2186 1.1291 0.9524 1.1236 0.7134 2.6527 0.5023 0.3974 2.2430 0.9951 1.0453 0.5758 0.5704 1.7662 0.9283 1.9508 0.6522 1.3016 1.3577 0.9577 0.2553 2.0709 0.9239 1.1180 2.4833 0.7687 0.0628 orotate 1.0899 1.0744 1.9461 1.6973 0.4435 0.9897 2.7185 0.5015 1.8630 1.0000 0.0626 1.7307 0.1648 1.6856 0.5647 4.3587 0.4799 0.4042 3.3448 2.0427 0.1178 0.8488 3.2268 3.7527 0.0984 2.3598 0.6982 0.8903 0.0257 1.9983 0.7621 1.4895 2.3310 0.2468 0.4099 1.4615 1.5193 0.4198 1.2645 0.8372 0.0483 1.5999 2.7657 0.0655 1.4324 0.4503 3.6272 0.8251 0.3345 0.6788 0.3165 1.9292 0.6079 0.3477 1.4983 2.6322 2.1057 1.9993 2.5914 1.7780 0.0167 1.1820 0.3417 0.6222 0.1111 2.7278 1.3631 0.7328 1.1143 0.6086 1.9017 0.0449 2.3092 0.2931 0.5744 O-sulfo-L-tyrosine 7.1101 0.0443 0.6005 1.0000 0.0443 0.2633 0.3303 2.7296 1.0132 5.1781 1.1341 7.7330 0.4164 1.0720 0.0443 0.1364 0.2155 0.2506 0.3307 0.0443 2.1812 4.9899 0.3744 3.5525 2.4794 0.3598 0.0443 2.3935 0.5733 0.3207 0.0443 1.5846 0.0443 0.1144 0.0443 0.0443 3.3072 1.6274 0.1173 1.0016 0.4491 0.0888 0.0443 0.3467 15.2877 0.4809 6.9666 89.6592 0.1558 1.7574 0.8524 0.1930 0.0443 46.0261 0.1681 0.3066 0.0443 3.3184 0.0443 0.0443 0.6473 4.0631 22.2544 2.1514 1.9082 7.2249 1.3874 0.4319 0.0443 12.4776 0.2035 0.7340 0.5652 3.8942 0.2694 PAHSA (16:0/OH-18:0) 0.0926 8.5592 2.2393 0.1196 0.0867 0.9929 2.0678 8.6082 1.5136 7.1188 0.0867 0.3529 0.0867 0.0867 1.3485 0.0867 2.2039 0.1179 0.1579 1.4691 0.0867 1.0371 16.2480 2.9313 1.3670 0.6648 0.2954 1.3323 0.6820 1.2408 0.0867 3.6499 1.1604 0.1617 0.2367 1.0723 0.9592 0.2734 0.4203 0.4404 0.1692 2.8411 0.8407 0.3129 1.5185 7.9557 0.8501 0.5395 0.3238 0.0867 0.2806 0.0867 10.9648 0.0867 3.3932 0.4578 12.4387 0.8610 0.6507 4.3351 0.4244 6.1947 5.6147 2.1692 0.0867 0.0867 0.1909 1.0000 1.4914 0.7216 0.0867 0.0867 2.1113 0.0867 0.3114 palmitate (16:0) 0.8201 2.2809 0.5515 0.8082 1.1048 0.6005 0.3235 1.1047 2.1073 0.8101 1.1798 0.3351 0.4663 0.2143 0.8404 1.3823 2.5696 1.1652 0.6962 1.5076 0.7823 1.0576 1.0214 1.5627 0.4362 0.3799 0.6883 1.3382 1.7413 1.0000 0.7747 1.0340 1.0486 1.3253 0.8247 1.9549 0.7716 0.9951 0.6280 2.1007 0.2374 0.6545 0.6931 1.3539 1.0090 0.4104 1.4342 1.5707 0.5309 0.5856 1.5619 0.5726 2.0128 1.2724 0.8287 0.9691 1.0203 1.3136 1.8293 1.0375 0.9964 1.1040 1.3695 0.5525 0.3110 0.8035 1.5666 0.5436 2.4693 1.6093 0.6854 0.5955 1.0287 0.7956 1.9304 palmitic amide 0.4575 4.4654 0.5730 0.4978 0.7306 1.0000 1.0902 1.0233 1.1084 0.7834 17.6733 0.6712 0.4712 0.4492 1.3408 1.0538 1.1931 1.5705 1.3554 2.5306 0.5501 0.8933 2.5244 1.2495 0.6465 0.7756 0.6219 0.5704 0.6849 0.9659 0.6268 1.0401 1.1177 2.4324 1.6595 2.5300 3.5767 0.5657 0.6807 1.2415 0.7717 1.6597 0.5664 0.8572 0.5892 0.6793 1.3793 5.9880 0.4660 0.5034 0.6898 0.7687 1.9662 3.0517 2.4721 0.8709 1.7702 0.7415 2.0531 3.4616 1.0191 0.8902 2.3171 0.7490 0.4684 0.6634 0.6705 0.6039 1.0228 2.4719 1.0486 1.8508 3.2791 0.8963 1.8523 palmitoleate (16:1n7) 1.2883 1.8919 1.6692 1.8131 0.5082 0.3989 0.3414 0.8624 2.6214 0.6474 1.1575 3.5511 0.9311 1.4532 0.6220 1.3144 1.5883 0.5450 0.6481 0.5901 1.1271 0.8903 0.8889 2.8548 0.2456 0.8880 0.8254 5.7364 1.2266 0.7415 0.7452 1.8031 0.4707 2.1476 1.3354 1.0000 0.5353 0.6235 0.5313 1.6498 1.0075 0.4811 2.4475 0.8504 1.9008 0.2900 1.1398 1.3101 0.5979 0.8331 4.8956 0.8425 0.9519 1.0336 1.9958 1.3504 0.7451 1.6950 1.9493 0.2561 1.1206 0.8780 0.7864 1.6873 1.2394 1.8701 1.8788 1.1466 0.7371 7.2421 0.5103 1.0203 0.7043 0.8321 0.6683 palmitoleoylcarnitine (C16:1)* 9.2110 0.2655 0.1108 0.4879 0.0888 3.3013 0.0888 1.0904 0.0888 1.3145 0.0888 2.3916 3.7256 0.7130 0.9177 0.0888 0.5094 0.0888 0.4725 2.3873 0.2751 0.9417 0.0888 0.2554 37.2544 1.2598 0.0888 6.1902 0.0888 0.4548 0.1020 5.2325 0.0888 0.2084 1.5962 0.3266 0.9700 4.0136 1.0000 0.0888 0.4392 0.0888 0.1683 0.2086 18.4500 1.9074 0.0888 0.0888 0.8731 0.9657 3.0961 2.0323 1.0956 0.7627 0.3846 0.5231 4.6110 2.4237 0.3350 0.1665 13.3171 0.0888 0.0888 9.3843 2.3083 1.4191 0.4418 0.0888 0.0888 3.4709 0.0888 2.0254 1.3827 0.1942 1.6691 palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]* 0.1850 3.7791 0.8999 1.5727 0.1850 0.1850 0.1850 0.1850 1.7143 0.1850 0.1850 1.5085 0.4934 1.0442 0.1850 0.1850 1.7353 0.1850 0.3549 0.1850 0.1850 3.3623 0.1850 0.1850 0.1850 0.1850 0.1850 0.5650 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 1.4907 0.8574 0.1850 0.1850 11.4587 0.5660 8.1459 0.1850 0.3253 0.1850 0.1850 0.1850 0.1850 0.1850 1.0000 0.5127 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.1850 0.8993 1.5540 0.1850 0.1850 0.3733 0.6749 0.1850 0.1850 0.1850 8.1086 0.1850 0.1850 0.1850 3.3180 0.2981 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 2.3477 0.1338 0.2987 0.8791 0.1780 1.1454 0.1879 0.5181 1.1060 0.5292 0.2599 1.5573 1.2212 1.1150 2.8159 1.7498 1.8961 0.1582 0.3311 0.7239 1.6155 3.8507 5.1286 1.7088 1.9200 1.5951 0.1520 5.6384 0.3300 0.7014 0.9751 1.3162 0.3947 0.4965 1.4797 3.5213 1.4963 0.9003 1.6645 1.5495 1.0000 1.1548 0.7732 0.2547 1.7657 0.5985 1.3249 0.5774 0.3037 0.7813 2.2191 0.8106 0.2566 1.3398 1.6074 1.3197 1.4337 0.9781 0.3039 0.4450 3.3222 0.8042 0.9841 0.9738 1.3175 3.7935 0.6236 0.4449 0.7481 6.8936 0.3678 0.6208 14.1406 2.3624 7.6680 palmitoyl ethanolamide 2.6306 0.5892 1.2271 1.7025 0.2478 1.5232 0.3601 1.8013 2.3356 0.8050 24.6023 2.7614 0.9473 0.7891 2.5311 0.7881 1.3301 0.3001 0.4302 0.2860 0.4678 1.4823 2.5660 4.1628 4.9591 5.3099 0.3185 0.6159 0.7256 0.6677 0.3892 3.3960 0.6598 1.9796 0.8981 1.0420 6.8185 4.9195 0.5194 1.8975 3.5961 1.2592 0.8834 0.6578 15.6475 0.6813 1.3785 2.7297 0.4484 5.6033 0.4059 0.6435 0.2422 6.1057 1.0000 3.9329 0.9617 2.0023 0.7957 0.7788 1.5442 0.5053 0.7436 6.4081 0.7275 3.7209 1.1807 0.4092 0.4612 0.2584 0.2868 1.8489 1.1936 1.7512 0.3831 palmitoylcarnitine (C16) 1.9585 0.3901 0.2629 1.3681 0.0839 4.3992 0.0839 1.6281 1.1831 5.7641 0.6209 2.4215 1.8742 0.7514 1.2479 0.9549 1.2008 0.0839 0.4561 0.8417 0.5607 3.8785 0.3848 8.2072 24.2527 5.3434 0.0839 6.9492 0.4388 0.6844 0.3956 6.3716 0.0839 0.5065 1.0830 0.9090 1.4567 10.7713 0.3110 0.4588 2.5947 2.9216 0.6447 0.2723 40.3240 0.8480 0.8152 0.0839 0.3774 1.0982 0.7771 1.1923 0.2863 0.8582 0.9009 1.0000 1.5875 2.6494 0.4318 0.0839 5.3372 0.1908 0.2356 27.8417 1.1773 6.5142 0.8534 0.2941 0.0839 2.4739 0.0839 0.9862 7.1334 0.4761 2.5270 palmitoylcholine 0.4489 0.8839 0.2554 1.0721 0.2554 0.2554 0.2554 0.7225 0.3272 0.2554 0.9218 1.0392 0.2554 0.7011 0.2554 0.2554 0.8823 0.2554 0.3904 0.2554 0.2554 0.9608 1.3592 0.2554 2.2464 0.2554 0.2554 0.2554 0.2554 0.6387 0.2554 0.2554 0.2554 0.2554 0.2554 0.2554 0.2554 0.5654 0.3816 0.2554 0.2554 0.2554 0.2554 0.2554 2.3483 5.3900 0.2554 0.2554 0.2554 0.2554 0.2554 0.2554 0.2554 1.1799 0.2554 0.2554 0.2554 2.5994 0.2554 0.2554 2.9764 0.2554 0.2554 2.6620 0.2554 2.5313 3.4244 0.3498 0.2554 3.0316 0.2554 0.2554 7.2830 0.6492 3.6197 palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]* 0.1196 1.2660 1.0303 2.3943 0.0710 1.2907 0.1591 1.9672 0.1531 0.0710 0.0710 3.6711 0.6496 0.8358 0.0710 0.0710 2.1858 0.0710 7.6592 0.0710 0.0710 1.9641 0.0710 0.0710 0.3736 0.9697 2.3369 0.7439 0.0710 0.0710 0.1867 0.0710 0.0710 0.0710 0.4924 0.1051 1.3675 0.8532 21.2755 0.0710 1.5122 0.0960 4.1354 1.3958 0.8168 1.3243 0.5494 0.0710 0.2163 0.0710 0.2359 1.4586 1.1843 0.0710 0.0710 1.3377 0.0710 0.3500 0.0710 0.0710 2.7759 6.9676 22.4940 0.2388 0.6670 0.1530 0.0710 0.0710 0.0710 0.1430 0.0710 1.5497 0.0710 2.4139 0.4511 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* 0.1818 15.1457 1.5435 5.2650 0.1634 1.9227 0.4222 0.7813 2.0149 0.1264 0.2277 3.4290 1.3393 1.4461 4.2213 0.6762 5.9366 0.1187 1.1414 0.1039 0.1614 14.2025 0.0350 0.1422 0.1748 1.2037 1.5996 0.5000 0.0350 0.3811 1.0188 0.1012 0.2746 0.0350 0.2992 0.9856 5.0868 0.8910 0.8436 0.0350 5.6827 3.6706 6.4833 0.4025 1.1396 1.7157 1.8254 0.0842 0.1217 0.0350 4.8222 2.5908 0.4680 2.0840 0.1867 0.6901 0.2437 1.0416 0.0350 2.5197 3.6789 4.0297 0.6690 0.8200 1.0609 2.3151 0.7446 1.3168 0.7713 3.2711 0.0350 0.6488 0.2088 10.5693 1.0000 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* 0.2152 7.1658 1.4141 4.7394 0.2599 2.2840 0.4897 1.0303 0.7243 0.5176 0.1280 2.2778 1.3214 1.2242 3.6399 0.3700 4.3274 0.1480 1.6843 0.1814 0.1824 6.8631 0.0189 0.1427 0.4463 1.4788 3.5902 0.3923 0.0631 0.6875 1.4163 0.1299 0.4448 0.1733 0.3745 0.8081 2.8253 0.9697 1.0662 0.0189 3.5104 1.7882 2.7398 0.9179 1.3750 1.1890 1.3589 0.0843 0.3025 0.1503 3.5599 2.5519 0.2059 2.5080 0.2308 0.6102 0.2160 1.0869 0.7614 2.1025 2.6681 1.4067 1.9633 0.6935 0.9108 1.4605 0.6675 1.9862 1.1926 1.6286 0.1104 0.5677 0.1497 5.7643 1.1423 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* 0.2228 5.3666 2.5099 7.0244 0.1196 2.9959 0.4754 1.0560 1.4401 0.3000 0.1564 3.1093 2.3330 1.2999 7.4779 0.5109 2.6950 0.1196 1.2166 0.1744 0.1196 10.4497 0.2336 0.2897 0.2192 1.3090 1.0195 2.3635 0.2226 0.5622 0.8106 0.2665 0.3082 0.1839 0.2419 1.2338 4.5541 0.7960 0.9250 0.1196 6.1593 2.8088 9.3116 0.9805 1.4872 0.8204 1.3334 0.1196 0.3199 0.1728 1.4628 1.9067 0.1984 1.7728 0.1774 0.5299 0.4877 1.6434 0.3461 3.9831 3.4531 2.3855 0.6690 0.4946 0.7893 3.5305 0.3282 0.7581 1.0976 7.4549 0.1196 0.9142 0.3111 5.8575 1.3363 pantetheine 1.2234 0.8665 0.3664 1.1963 0.2593 1.0978 0.5335 1.4164 3.1513 0.2593 0.2593 2.0113 0.2593 3.3159 1.8200 1.5586 0.7519 1.2727 0.4082 0.4143 0.4315 0.2593 0.4016 0.2593 1.2678 1.1071 0.4056 0.2593 1.0154 1.4879 1.5296 0.2593 0.5275 1.8163 0.2593 0.2593 1.7701 0.5153 1.3096 0.6782 0.8611 1.2278 0.5361 0.7087 0.2593 0.9618 1.4974 0.2593 1.1948 1.2902 0.8237 0.8323 0.6418 0.2593 1.0743 0.8068 1.9622 0.9846 0.2593 0.8912 0.6891 0.3480 0.2593 1.6500 1.0207 1.4721 0.8428 0.5453 1.5568 0.2593 0.5757 1.0261 0.7294 0.2593 0.2593 pantothenate 0.8782 0.9601 1.9787 2.4054 0.3274 1.1993 0.7789 1.4100 2.0551 0.8702 0.8012 2.1742 1.3430 2.0158 1.4421 0.9169 1.6474 0.5935 0.9100 0.4565 1.0000 0.3877 1.4300 1.2204 0.7303 0.6074 1.2250 0.8827 1.4350 0.7161 0.8433 1.0161 0.6069 0.8578 0.3485 0.7101 2.5166 0.6935 1.3874 0.8017 1.4424 0.8924 1.5210 1.0833 0.7707 1.0104 1.6712 0.8606 1.7728 2.1061 2.2489 0.9739 0.5067 0.9180 1.1702 0.7968 1.3717 1.1367 0.4784 1.0532 0.3572 0.9865 0.4888 0.9838 2.2207 1.3667 1.6480 0.8069 0.4392 1.5836 1.3489 1.3066 1.5701 1.1096 0.4096 paraxanthine 0.5502 0.1384 0.6177 0.5459 1.0547 2.4233 0.5650 0.4087 1.8265 1.6566 0.1384 0.1384 0.4652 0.1384 0.1384 0.3445 0.3088 3.7580 9.1334 1.3255 0.3331 0.2059 1.5387 4.2325 7.8397 0.8534 1.0745 1.6092 0.1384 0.1384 0.4778 0.1384 0.1929 0.1384 0.5690 3.8156 1.2993 0.1384 4.4023 0.1384 0.9673 1.3852 2.0525 0.1384 0.1384 6.8778 0.4648 0.4479 0.3818 1.1725 0.1801 1.0000 0.3016 0.1384 3.7208 0.1384 0.3974 0.1384 5.0114 1.0562 1.2310 3.1579 1.4989 4.0383 0.6998 0.4258 0.1384 0.9903 0.1384 2.6366 0.1384 0.4883 0.2122 0.1384 0.1384 p-cresol 0.8133 0.6486 1.3474 0.4324 3.0116 0.7985 3.5962 0.1460 0.7507 3.0294 0.5939 0.7802 0.5323 0.1460 2.3091 1.5980 0.1460 5.1829 6.0425 3.7724 0.9189 0.7047 1.0000 2.5152 0.7442 2.1991 1.1765 0.2563 0.4383 3.5803 1.1482 0.8607 2.0453 2.0829 0.9660 1.9862 0.6533 0.4757 0.5912 1.5223 1.2785 0.9714 0.6714 3.2934 0.9910 0.1460 4.0674 10.9222 1.9815 0.1460 0.3587 0.8064 0.9861 1.2217 2.6575 1.3762 0.3016 0.3989 1.5409 5.0465 0.1460 0.5511 6.8164 0.1460 0.4256 0.1460 0.6324 1.2981 1.3207 0.3100 2.0300 0.1460 0.6680 0.5899 1.4705 p-cresol sulfate 3.5353 0.7897 1.0109 0.4659 0.2036 1.7220 1.8166 0.8699 0.8699 27.8560 0.6480 24.6011 0.3473 1.1994 1.4661 0.4470 0.3772 0.5609 1.7206 0.4676 0.8919 13.5957 1.6323 2.9025 0.0443 3.3052 1.8496 0.2394 0.6662 0.8126 0.1137 4.1223 0.5624 0.9891 0.1967 0.3777 8.0066 5.0739 0.3670 2.1843 1.3921 1.0964 0.2005 1.1475 9.4866 2.8123 15.6851 60.7126 0.5875 1.0996 0.0616 1.4459 0.6373 9.2344 0.5260 0.1570 0.1448 5.1815 2.2722 0.7200 0.0443 19.9148 27.8787 0.0696 0.5782 5.5204 1.9481 1.8730 0.4428 1.8928 0.6740 0.7353 0.8068 8.0865 0.4494 pentadecanoate (15:0) 0.9087 0.6638 0.6293 0.5613 4.2551 0.3592 0.4148 0.7746 1.7525 1.2960 1.4837 0.1314 0.2243 0.1229 1.3503 3.4552 1.1217 4.3349 2.1560 2.9142 2.0429 0.2805 1.2057 1.8293 0.1916 0.1789 1.2001 0.4203 1.0848 2.0168 2.2016 0.8665 2.5520 3.6225 1.2766 1.1209 0.2475 0.2460 0.7827 1.8786 0.1620 0.4952 0.3509 5.7185 0.4060 0.1519 1.8190 3.9087 1.0000 0.9105 1.3193 0.9655 2.5280 2.1484 0.8132 2.2924 0.7992 0.3597 3.2782 0.9162 1.3004 0.9329 2.0080 0.1697 0.2142 0.3811 3.0908 0.5498 4.7226 0.1388 1.0124 0.4624 1.4940 0.2411 4.5106 phenethylamine 1.0047 0.7251 3.4829 0.6686 0.8176 0.6849 1.5149 9.4686 0.5371 1.2888 0.3089 1.1030 0.7277 0.6326 5.7232 1.0910 1.0483 0.9348 1.4844 0.8020 1.0914 0.6950 2.9361 1.5980 126.6270 0.3003 1.0000 1.2623 0.6345 0.9483 0.9344 1.0404 11.1072 39.3870 1.1090 0.9951 1.1506 0.7787 1.1046 0.3003 1.3590 0.9975 0.9320 1.2089 71.2805 1.3324 0.7269 1.4741 0.8031 0.6783 0.7993 0.4382 0.7855 1.1349 2.7823 0.3280 1.2688 0.9504 0.6623 1.0072 7.1032 1.6804 0.6191 2.5756 0.4648 1.4972 0.5245 0.3003 9.3266 0.6744 0.9491 0.6433 0.3003 0.3003 0.5905 phenol sulfate 4.9758 0.1624 0.3457 0.9104 0.1624 0.1624 0.1624 0.5263 0.2660 4.5424 4.4464 6.3892 0.4342 4.6502 0.1624 0.1624 0.2249 0.1624 0.1624 0.1624 0.5797 6.2034 0.1938 2.2014 11.4357 0.8247 0.4274 7.9772 0.1624 0.1624 0.1624 0.2327 0.1624 0.1624 0.1624 0.1624 0.9663 5.3008 0.1624 1.8205 0.2307 0.2039 0.1624 0.1624 9.5777 1.8864 1.0000 9.6938 0.9147 1.9727 0.6231 0.2741 0.1624 19.8382 0.1624 0.1624 0.1624 17.5803 0.1624 0.1624 0.1624 19.8178 6.2900 0.1624 0.4657 3.6595 0.5146 0.1624 0.1624 55.4637 0.1624 0.6298 0.2455 1.5370 0.1624 phenylacetate 0.3711 1.4063 0.9159 0.2500 0.9026 0.8692 2.6640 0.1453 0.4705 1.0031 2.4362 1.6245 0.7032 0.3848 1.1040 1.7977 0.3681 1.8956 3.3919 2.7057 0.4053 0.9778 0.6648 2.6807 0.2070 1.2186 0.7499 0.6230 1.0583 1.0787 0.2949 1.1581 3.2553 2.7866 0.7138 1.0000 0.9134 0.4781 0.4030 1.3707 1.5059 1.6499 0.7259 1.0537 0.9715 0.5422 1.9527 2.4610 0.2299 0.0769 1.2357 1.4580 1.0850 1.9428 1.8502 0.7703 0.9764 0.9398 2.0649 2.2920 0.2007 0.9820 1.7305 0.1995 0.5211 0.5023 0.9609 1.4313 1.1853 1.4239 1.4123 0.5097 1.0315 1.7953 0.6063 phenylacetylglutamate 1.7244 0.2382 0.3339 0.5193 0.6241 0.2382 0.2481 0.8522 0.4190 1.9337 8.8121 0.2382 2.4665 0.2382 0.2382 1.1862 0.2382 0.8618 0.2382 0.9147 0.8406 1.0226 0.5694 14.0709 8.0848 0.2382 0.2868 0.2382 0.6351 0.9209 0.2382 0.2382 0.2382 0.2382 0.2382 0.2382 2.0004 0.2382 0.2879 0.9774 1.4933 0.2382 0.2382 1.5094 1.3653 0.2382 0.2382 23.1231 0.2382 0.2382 1.5137 0.2382 0.2382 58.9501 0.2382 0.2382 0.3133 0.2382 0.2382 0.4512 8.7426 45.6010 51.0943 0.5944 0.8233 0.2382 0.3667 1.8753 0.2382 15.2844 0.2558 1.1881 0.2382 0.2382 4.7116 phenylacetylglutamine 0.4303 0.3021 0.3021 0.4822 0.3021 0.8989 0.3335 0.3021 4.4839 41.1324 0.7568 0.8135 0.4583 1.0849 0.3021 1.1677 0.4066 0.3021 1.0856 1.5668 0.3021 0.3021 0.3021 4.5679 0.4461 0.3021 0.3021 0.3021 0.3021 0.3021 0.6718 0.3021 0.3021 0.3021 0.3021 0.3021 0.9590 0.8077 0.6204 0.9444 0.3021 1.2013 5.3587 0.3021 5.0674 1.0410 0.3021 1290.3149 0.3021 0.3417 0.3086 1.2538 0.3021 752.5449 0.3021 0.3021 0.3190 1.1915 0.3021 0.3021 8.1932 984.2773 630.3788 0.5571 7.3039 0.8569 0.3245 0.3021 0.3021 39.3174 0.3021 0.3021 0.3021 0.3021 42.7067 phenylacetylglycine 0.8841 1.3137 0.4875 0.9687 1.2486 0.6032 0.7684 1.0034 0.8627 3.6812 12.0435 1.2733 1.1914 0.4806 0.4363 0.9966 0.7195 2.2524 5.8082 2.2110 1.5494 1.4788 0.5422 12.4925 3.7334 0.4206 0.7391 4.0664 2.1277 1.7113 1.0090 1.4880 0.5593 0.4195 0.9018 0.7256 1.2233 0.5023 1.2494 2.6446 2.3505 0.4531 0.7879 2.5386 1.5232 0.0928 1.0111 12.6259 0.3434 0.0928 1.6426 0.6847 0.5443 12.4671 0.9274 0.6199 0.7122 0.7362 1.1126 0.5826 0.2526 9.1595 19.3209 0.9482 1.3909 0.8542 1.1247 2.0474 0.7745 7.4864 1.0781 0.8070 0.8430 0.6718 0.2577 phenylacetylphenylalanine 0.3034 0.3034 0.3034 0.3034 0.3034 0.3034 2.2086 0.3034 0.3034 1.5729 14.0936 0.4563 0.3034 0.3298 0.3034 1.7460 0.3034 0.3034 3.4340 0.5996 2.0124 0.3034 0.3034 5.4642 0.3034 0.3034 0.3034 0.3034 2.0667 0.3624 0.3034 0.3034 0.5569 0.3034 0.3034 0.3034 0.6101 0.3034 0.3034 1.0000 0.8241 1.2658 0.3034 0.5742 4.1495 0.3034 0.3034 20.9649 0.3034 0.3034 0.3034 0.3034 0.3034 6.1552 0.7618 0.3034 0.3034 0.4005 1.7626 0.8734 0.3034 0.3034 2.2105 0.3034 0.5063 0.3034 0.3034 0.8202 0.3034 3.6818 0.5337 1.0073 0.3034 0.4058 0.3034 phenylalanine 1.5922 0.5211 1.1373 1.1278 0.6742 0.8994 0.8659 0.8116 1.1884 1.3758 1.6514 1.4332 1.3308 1.2032 0.5868 1.3664 0.9556 1.1829 1.6133 1.1754 1.4780 1.1988 0.6428 2.0563 1.2732 0.6479 0.9983 1.0795 0.9291 1.1881 0.6132 0.5613 0.4206 0.5281 1.1315 0.7567 1.1063 0.9933 0.4862 1.3857 1.3068 0.6841 0.6693 0.9289 2.1890 0.3342 1.0654 2.0569 0.5604 0.6636 0.9620 0.7870 0.5921 3.2858 0.5637 1.0740 0.9842 1.3243 0.9698 0.7723 0.3551 1.1740 1.3897 0.8576 1.5145 1.5194 0.9299 1.3604 0.5764 1.9593 1.0000 1.2009 0.8779 1.2177 0.6132 phenylalanylalanine 1.6739 0.3263 0.6798 1.7433 0.4515 0.8376 1.0974 1.6891 0.4563 4.3636 4.9572 2.0843 1.1621 1.1185 1.4538 1.3508 0.9952 0.5069 0.5217 0.4685 5.2553 0.6847 0.1972 1.0048 0.7037 1.8287 0.3801 0.7639 5.3173 0.9045 1.2158 1.8064 0.3551 0.3398 0.6874 0.6519 0.6510 3.0971 0.1972 2.6070 1.9761 1.2057 0.9368 1.1427 1.0779 0.3672 0.4611 1.7574 0.8604 0.7540 0.6382 0.3817 0.2698 1.1810 2.1286 1.2237 0.6371 1.5114 0.5984 0.3430 2.2546 0.8851 1.1724 1.1415 5.0776 4.1557 1.2448 1.2359 1.1732 0.6139 0.9291 0.7321 0.9626 0.3833 1.6129 phenylalanylglycine 2.3265 0.3983 1.2131 2.0293 0.2753 0.9977 1.5514 1.8628 0.5657 3.3795 3.6767 2.4842 1.3281 3.6709 2.4129 1.5968 1.0000 0.3034 0.4640 0.2686 4.7746 0.6435 0.2951 1.0963 0.8965 3.5975 0.2289 0.8546 3.0692 0.8617 0.9967 2.0489 0.3361 0.2691 0.3623 0.6388 0.8656 3.4183 0.1153 1.7066 1.9360 0.8700 0.9048 1.6760 1.1269 0.2933 0.5947 2.3723 1.0148 0.8070 0.4679 0.3833 0.1276 1.2826 3.6636 1.2001 1.7224 2.5153 0.6237 0.2566 0.8991 0.8472 0.7023 1.6775 3.1213 3.6357 1.5624 1.3626 1.7846 0.5363 1.3135 0.7054 2.0982 0.2681 0.7970 phenyllactate (PLA) 3.4858 0.1363 2.4503 0.9574 1.2998 0.4513 0.8072 0.6356 0.8410 3.1565 5.6039 1.1327 2.0401 1.2443 1.5024 2.5907 1.3808 0.3187 2.8520 0.5544 1.1798 1.4294 3.0210 12.5644 4.5444 1.0000 0.7609 0.4485 1.3557 2.4473 0.2197 0.5598 0.2023 0.3005 1.3699 0.5320 3.3077 0.4859 0.5251 3.6476 3.0655 0.1284 0.5108 3.3297 3.5431 0.1205 1.7783 5.5157 0.8982 0.6964 2.0099 0.1712 0.1287 18.1203 0.3212 0.8373 0.3963 0.2562 0.4726 0.5511 0.9528 0.5067 1.1207 0.2173 1.1587 1.5132 7.6092 2.5936 0.4022 2.0684 0.9952 2.8424 3.9181 0.3735 0.1759 phenylpropionylglycine 0.2775 0.5870 0.2775 1.0180 1.4096 0.4097 0.5801 0.5691 0.2775 0.2775 5.2096 2.0342 0.3687 0.9884 0.2775 1.0505 1.2771 0.2775 1.8611 0.2775 0.5892 0.2775 0.2775 25.1190 0.2775 0.2775 0.3483 0.2775 0.8775 0.8081 0.2775 1.4828 1.2883 0.2775 0.9630 0.2775 3.4566 0.2775 1.4021 0.7633 1.1937 1.0097 0.9903 0.7716 0.2775 0.2775 0.2775 12.1241 0.2775 0.5992 2.3684 0.6709 0.2775 15.1848 0.4128 0.2775 0.8832 0.2775 0.2775 0.2775 0.2775 9.9613 7.6479 0.2775 0.8362 0.2775 2.7960 2.6749 0.3528 2.9375 0.8118 0.4300 2.8365 0.2775 0.2775 phenylpyruvate 1.1834 0.2722 1.1271 1.7078 0.3127 0.9593 0.6258 1.2000 1.5386 0.9057 2.1591 1.4125 0.6625 0.9267 0.2072 1.1695 0.4988 1.9423 1.5498 1.8512 6.6975 1.5291 0.1294 2.3706 0.8918 0.8295 0.2725 0.2454 1.9325 1.0924 1.1406 0.5039 0.2705 0.0981 0.6165 1.4362 0.9419 0.4567 0.1852 6.5968 1.4268 0.4581 0.7281 2.6200 0.6225 1.0573 3.2312 6.9012 2.4603 0.5832 0.7986 1.0000 0.4213 10.2951 0.3639 1.1686 0.9426 1.1066 0.1956 0.9090 0.3245 0.4355 6.3681 0.7167 2.1426 1.0136 1.0345 1.7476 0.6073 1.2007 0.5952 1.0163 0.2270 1.2946 1.4115 pheophorbide A 0.4832 0.3580 2.9817 3.8789 0.5399 0.6550 0.7559 40.4809 2.9930 1.5123 0.0817 0.4866 9.4294 9.0801 0.1144 0.1577 0.6755 0.9216 0.7114 0.2058 0.3461 0.2732 0.5919 5.7711 17.6634 0.0584 12.5555 7.5541 0.1770 0.4154 0.6248 0.2539 0.1324 1.8779 1.0000 0.1944 0.1522 15.7967 3.3412 0.9536 61.0547 0.1385 0.7810 1.5061 1.1160 0.5919 0.3255 1.3878 0.5644 5.3038 11.3603 1.9544 6.2006 0.2996 0.3917 17.3252 1.1777 62.5301 1.1362 8.1561 17.8355 1.2287 9.2610 1.4761 0.4224 2.4196 0.5857 0.4236 0.2356 19.7739 1.9042 4.2550 8.4798 3.0632 0.9518 phosphate 0.7982 3.8057 1.7391 0.5128 0.4045 0.9487 1.0202 3.9365 3.5806 0.9234 0.1002 0.3237 0.0400 0.9554 0.7263 0.3583 1.1610 0.5533 0.2364 2.1842 0.1984 0.7699 6.3828 1.0777 1.0000 0.8816 2.4467 1.1970 0.0815 0.3715 2.0956 1.6734 0.9588 0.4325 0.0793 2.8151 0.7691 0.0971 1.3443 1.7336 0.0454 2.6449 2.4963 0.7996 0.9534 3.7674 3.9011 3.4479 2.0247 1.2511 0.9657 0.6166 3.3585 0.5476 1.5142 4.2821 5.5448 1.0507 1.2731 3.9298 0.7235 3.4102 1.0574 0.1505 0.0379 0.1041 0.6964 0.0703 1.7994 2.6134 1.4936 0.5995 1.1816 0.1561 1.6670 choline phosphate 3.1891 25.1872 0.0995 2.1461 0.3309 0.2551 0.4023 33.8183 2.2984 0.2207 0.0995 1.1122 0.0995 2.3150 0.9310 0.5025 2.4255 0.1772 0.2173 0.5300 0.2505 1.0388 3.2675 0.1716 28.1553 0.8787 0.2911 5.3941 0.0995 0.2655 0.7761 4.0393 0.0995 0.0995 1.1345 1.2572 1.1066 3.7054 1.1899 0.1446 0.2880 3.9878 0.8946 0.0995 1.8440 29.3481 0.1464 1.6228 0.4489 1.0532 2.2692 1.4698 0.3008 0.3057 3.2037 1.5762 0.7442 15.2274 0.0995 11.1020 6.8044 2.7401 0.7223 4.2780 0.2637 3.5640 0.1901 0.3553 0.2592 0.2692 0.1988 0.2019 0.1890 0.9612 1.5110 phytosphingosine 2.6748 0.5741 0.8194 1.4266 0.4394 2.5171 0.3866 2.0536 0.8951 0.7520 1.5384 4.3072 5.0476 2.2304 1.4194 0.6930 0.8590 1.6158 0.5683 0.9016 1.2325 3.7585 0.4084 5.0528 2.1243 3.8250 0.3527 2.3220 0.5153 0.7690 0.2528 4.3287 0.5198 0.8947 0.3175 1.6772 1.7841 4.6621 0.6754 1.7936 0.7879 2.3250 0.6689 0.4336 3.1920 0.6215 0.8814 0.5964 1.0217 1.0000 1.2267 2.1786 0.2346 12.5651 0.3505 1.0359 0.5332 6.7746 0.4889 0.2139 5.8327 0.5577 0.5772 5.4639 15.6892 6.7636 0.3897 0.4391 0.4039 1.1157 0.2837 2.4132 1.7168 1.6164 0.4111 picolinate 1.7358 1.3144 0.7441 0.7845 1.3022 0.5807 0.7691 2.0883 0.8761 6.0625 0.6038 0.9837 0.4851 0.5625 1.1537 1.3349 0.7122 5.2704 7.8824 0.5015 0.8123 0.5190 0.4276 1.4292 0.8468 1.0000 0.5619 1.9178 0.9530 0.8671 2.0152 1.4535 0.5265 1.1679 117.5981 0.6955 1.7115 1.9612 1.0690 0.5966 8.8987 0.6554 0.6446 1.0989 1.4011 1.0444 0.7306 4.7505 0.5216 0.9509 0.6988 0.9714 0.8483 13.7220 1.5299 0.2823 1.4448 1.4414 0.5597 0.8491 1.1781 3.0166 3.3324 2.0456 2.9350 1.7536 0.9777 0.9206 0.5902 1.9977 1.1550 0.8407 1.0902 1.1120 0.3005 pimelate (heptanedioate) 1.1922 0.9615 2.5380 1.2016 0.6574 0.8717 2.0292 1.0595 1.0537 1.3995 0.7528 0.8153 0.5371 0.4462 1.9752 2.1747 0.9365 4.9543 1.7060 1.6252 1.3217 0.7361 1.0922 1.3398 0.7345 0.5178 1.1086 0.5094 0.6738 5.3480 0.9744 0.9448 0.7421 3.1434 1.6584 0.9270 0.8644 0.4934 1.8525 0.5826 0.7082 1.2636 0.5450 1.6525 0.4653 0.3141 1.8795 1.8597 1.1971 0.5746 1.8324 0.6444 1.2108 3.0702 1.4558 0.7487 0.4223 2.1822 1.5552 2.1024 0.9366 0.9605 1.0933 0.8556 0.7687 1.0647 1.4175 0.9058 0.7907 0.8510 1.4888 0.5766 0.4530 1.0000 3.5130 pipecolate 0.3600 0.7871 1.9227 0.4975 1.2939 1.0655 1.7089 0.5783 0.1132 1.5313 0.8101 0.4713 0.4514 0.5303 1.2862 2.0584 0.1562 2.4839 0.1761 0.0845 0.9401 1.7384 0.9783 2.0628 0.0797 1.2757 1.4693 0.2043 1.3223 0.1099 0.1010 1.1446 1.2802 1.6433 1.2830 2.5328 1.0683 0.1660 1.0874 2.1013 2.2137 0.0842 0.5318 2.8763 1.3055 0.1790 0.6288 2.6983 0.5334 0.6165 0.2808 1.0000 0.0327 1.4575 1.3376 1.6933 1.4068 0.5575 1.7861 1.8620 0.3143 0.8646 0.9437 0.7054 2.6293 0.7239 0.0644 2.2399 1.8330 0.3233 1.5872 1.0306 0.6917 1.0703 0.0835 piperidine 0.5164 0.5513 6.0228 0.5960 0.4757 2.3585 2.7550 3.9070 5.1236 4.3764 0.5868 0.3147 2.2691 0.7265 19.4002 1.2354 1.5605 0.5157 4.4278 0.6121 0.8614 0.1892 6.7243 10.7053 0.3158 0.5692 2.4966 0.9318 2.2093 0.4799 1.0365 38.5193 19.1235 6.5811 0.5644 0.8801 0.4427 0.2376 0.3676 0.4279 1.1908 1.0000 0.5707 3.9728 0.4394 0.4779 8.2986 16.6289 1.8271 1.1318 0.2031 1.3985 0.4822 2.2708 11.8363 3.9177 1.8692 0.3948 4.8455 0.6105 0.5180 1.7730 2.2863 0.5075 0.4870 0.8917 7.1174 2.0655 3.9586 0.2517 0.5080 0.2197 3.0036 0.0662 0.3188 piperine 0.3768 0.0315 0.3849 1.2345 7.9832 0.0450 0.0308 0.3703 4.7099 2.8471 0.0308 0.0308 41.6723 0.1981 4.0347 1.3832 0.5364 0.0546 3.9138 0.1646 0.1885 0.8346 0.3295 0.5805 19.1348 0.0308 1.0345 3.0273 0.1083 0.2950 0.6084 0.6100 0.0316 7.6759 1.0000 0.0496 0.3141 19.5501 0.0361 0.0791 11.3677 0.1232 8.4774 7.2267 7.4882 9.5007 0.1128 1.5054 1.0299 0.1021 0.2332 0.0673 0.2779 1.0001 3.3311 3.3322 1.0972 4.8515 0.9907 0.3944 27.5559 0.0827 4.0741 1.9887 0.2523 17.8434 0.0308 11.9069 14.4714 1.1475 43.4689 2.5078 0.5745 0.4194 4.7944 pregn steroid monosulfate* 1.0838 0.0165 0.0165 2.6138 0.0165 0.0165 0.0184 0.0208 0.0165 5.0889 0.0165 7.4972 0.0165 0.0165 0.0447 0.0165 0.0756 0.0165 0.0165 0.0165 3.3470 2.1073 0.0165 0.0213 3.0802 0.0165 0.3706 2.4148 0.0165 0.0165 0.0165 0.0165 0.0165 0.0165 0.0165 1.0118 1.9463 3.4826 0.0165 0.0165 0.3082 0.0527 0.0165 0.0165 1.0000 0.7279 0.2861 0.0779 0.0165 0.0480 0.0774 0.0165 0.0165 0.2629 0.0865 0.0165 0.0165 4.0175 0.0165 0.0165 3.0545 0.8038 0.0165 1.3680 0.0165 7.2762 0.0165 0.0165 0.0165 0.0165 0.0165 1.9048 0.0165 1.2417 0.0165 pregnen-diol disulfate* 3.0826 0.0978 0.0294 28.6091 0.0564 0.0739 0.0906 0.0294 0.0638 27.7949 0.0785 27.2960 0.0294 0.0594 0.0910 0.0294 0.2261 0.0294 0.0294 0.0294 16.6581 5.2717 0.0294 0.0556 15.4412 0.0294 1.2302 3.6447 0.0294 0.0294 0.0294 0.1280 0.0294 0.0294 0.0294 2.1515 8.1900 6.5908 0.0294 0.0527 0.9264 0.0606 0.0294 0.0294 2.8105 1.3908 1.0000 0.0724 0.0294 0.2579 0.4195 0.0294 0.0294 0.8075 0.2005 0.0294 0.0294 24.0838 0.0294 0.0294 12.6655 7.3736 0.0294 6.5280 0.0708 22.7913 0.0294 0.0294 0.0294 0.0294 0.0294 10.4964 0.0294 8.3745 0.0294 pregnenolone sulfate 0.1411 0.0437 0.0437 1.5189 0.0437 0.0437 0.0437 0.0437 0.0437 2.8954 0.0437 1.7343 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 1.2617 0.6667 0.0437 0.0437 1.1307 0.0437 0.4958 0.7268 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.2803 1.2975 1.0192 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.2536 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 0.0437 2.8231 0.0437 0.0437 1.0000 0.4647 0.0437 0.4747 0.0437 2.2535 0.0437 0.0437 0.0437 0.0437 0.0437 1.1206 0.0437 0.4523 0.0437 proline 1.4267 0.4711 1.3253 0.7718 0.9053 0.7831 0.9489 0.9114 1.6547 1.5911 2.3576 1.6675 1.6233 0.8983 0.7510 1.5439 0.3193 1.2683 2.2539 1.5516 1.4356 1.1634 0.8974 3.7018 0.2835 0.7259 1.0358 1.0422 1.3511 1.6488 0.7450 0.3967 0.6702 0.8187 1.2089 0.9382 0.8429 1.0000 0.7513 1.8990 1.5082 0.7776 0.6095 1.0956 0.7882 0.4079 1.6597 3.6990 0.8195 0.6276 1.3251 0.8137 0.7416 6.4588 0.4887 1.0794 0.8303 0.8286 0.9143 0.8882 0.2612 0.9827 1.1136 0.7250 1.4762 1.0754 1.6075 1.3585 0.9573 1.6265 1.1449 1.4167 1.3866 1.4680 0.7880 prolylglycine 4.9166 1.3534 0.4734 1.3100 0.1221 1.1154 0.1221 1.7408 0.1221 0.5131 0.6549 1.4831 0.7853 2.7315 0.1221 0.7067 1.3206 0.1221 0.1221 0.4838 0.7388 0.6912 0.6490 1.8938 0.6671 0.3628 1.5373 2.4208 2.0027 0.1221 0.1221 1.1383 0.1221 0.1221 0.1221 0.6608 3.5499 1.0161 0.9664 0.8266 2.6022 0.1221 0.2719 0.5728 0.6167 1.5441 1.0762 0.1221 0.8629 2.1708 2.1713 0.6870 1.1917 5.8407 0.1221 0.3094 0.6101 2.7210 0.4827 0.8083 2.7869 3.2348 0.6575 2.3511 1.7546 0.8084 0.9839 0.6388 0.8348 2.8472 0.6335 3.0292 0.6211 3.4966 1.4605 propionylglutamine 1.5779 0.8126 0.4347 3.0652 0.3177 0.6252 0.8986 0.0435 0.3951 1.4859 3.5626 1.3824 0.9489 1.1835 10.1568 0.9423 0.5290 1.2226 1.7679 0.3142 2.3391 0.9714 0.3185 3.1967 0.0435 1.0565 0.0435 0.8724 0.7587 0.6305 1.0286 2.2890 0.8656 1.9866 0.6331 0.5481 0.7368 0.8570 0.0435 2.0495 2.0350 1.4334 0.6700 0.5022 4.3793 0.3021 0.6315 1.2188 0.5409 0.0435 0.0435 0.5871 0.4062 13.4275 0.2438 0.5005 0.6927 1.9211 0.0650 1.3265 5.8813 1.7547 0.2774 0.1719 2.2868 1.6956 1.0560 1.1783 1.7363 1.9678 0.5845 1.1327 1.1300 1.2999 1.1883 propionylglycine 0.7994 0.4231 0.9775 0.5343 1.4419 0.3169 1.2837 0.5137 0.5779 1.9132 27.8947 1.9502 6.8490 0.7643 0.3199 3.4767 1.6661 0.8439 3.8290 0.6128 2.4884 2.9957 2.0551 30.7670 0.7647 0.3629 0.6852 0.5921 2.8212 1.2222 0.2571 7.5392 0.3761 0.4015 0.9079 0.4515 0.9728 0.4970 1.1122 7.1795 6.2905 0.4353 0.5416 2.3104 0.4605 0.3838 1.1107 27.0061 0.4483 1.0000 1.5962 0.4724 0.4766 64.2436 0.2571 0.5389 0.7001 0.8005 0.5976 0.5674 0.9712 5.2602 6.8416 1.1832 1.9137 4.7631 5.1522 3.5631 0.3460 1.4764 1.6160 3.0747 1.3665 1.5122 0.2571 pseudouridine 1.0556 2.1961 1.1241 1.3334 0.7107 0.4642 1.5574 0.9401 3.7617 0.8461 2.0285 1.6253 0.6063 0.7155 1.0258 1.2520 1.0233 2.7968 3.1596 0.8058 0.7727 0.5424 1.8133 2.1701 0.4930 0.5952 2.2754 0.7211 0.9502 2.8739 0.9234 0.8951 0.5815 0.6706 0.6306 0.5739 1.2283 0.4190 1.3704 1.1631 1.0015 1.3663 0.8039 0.4150 0.3269 0.4218 4.6319 4.6980 0.6512 0.6737 1.6437 0.4424 2.5744 5.5564 1.4289 0.8018 1.1451 0.8010 0.7071 0.9289 0.4796 3.7653 2.6873 0.6697 0.5670 1.2337 2.1109 0.7903 2.4089 1.3787 1.0000 0.4677 5.8240 0.4237 1.1209 pterin 0.6293 0.7712 1.3749 1.2800 1.6315 2.7433 2.1072 0.8235 1.4489 1.9230 0.2714 0.6726 0.4098 0.5936 1.4540 2.3423 1.0716 0.5222 2.4933 0.5418 3.0796 0.5886 0.7486 0.1553 0.6678 1.9877 1.5161 0.5483 1.0504 1.3929 0.6695 1.0524 0.9382 0.3128 1.6950 2.6317 0.7492 0.9835 0.8539 0.7620 0.6747 0.7178 1.2714 1.2840 1.6964 0.7234 1.8693 0.1553 1.7209 0.7285 0.5850 1.5417 1.0204 0.1553 0.8664 1.3348 0.9313 0.8245 1.4789 2.1704 0.6309 1.0189 0.7901 0.8249 0.6058 1.3000 1.1374 2.9213 0.8208 0.6744 2.1568 1.2277 1.0165 0.5225 0.1553 putrescine 15.2849 0.3873 2.1832 0.1248 0.0302 3.6896 0.0302 0.2958 0.5980 4.9659 0.9967 16.6747 1.1115 7.1528 4.1976 0.4512 0.5674 0.0302 0.1717 0.5205 0.1018 0.1386 3.5263 5.1095 2.2357 0.0302 0.0655 8.1016 0.2911 0.0302 0.4582 12.0574 0.6983 0.2919 0.0302 0.6575 0.5364 24.0606 0.7830 0.1516 0.0302 0.7568 5.2681 0.0302 86.9642 0.1221 1.0693 1.1312 1.0903 0.0302 0.2610 1.1155 0.1418 4.3940 3.7971 7.4156 0.4369 19.5238 0.1344 1.2248 13.7458 0.4072 0.4407 25.6725 1.3142 14.7626 1.8506 1.0033 0.1355 0.5328 1.6471 0.1100 21.2977 0.0302 0.5144 pyridoxal 1.0462 0.4280 0.7090 1.9939 1.0133 0.3795 1.0000 0.2842 1.6198 1.0680 1.8623 0.5639 0.3555 1.1432 1.3418 1.5070 1.0197 1.0266 0.8147 1.0416 1.0033 1.1692 0.9312 0.5544 0.4518 0.6194 1.1121 0.2691 1.0303 0.9547 0.9055 0.8381 1.3431 1.6423 1.0656 1.0628 0.5236 0.3129 0.9215 0.7412 1.4730 0.7929 0.7233 1.1352 0.6204 0.2682 1.2196 1.0706 0.4997 0.9286 1.3908 0.9670 0.5717 1.2757 0.9050 1.0370 1.3923 0.6383 0.7241 1.1361 0.6036 1.1333 0.7121 1.3277 0.6396 1.5224 2.0113 0.6653 1.2726 0.7556 1.3458 0.5884 1.8085 1.0839 0.4872 pyridoxamine 0.5150 0.6583 1.1619 1.0000 1.1332 1.0811 1.4452 0.3712 0.5985 1.0265 1.1031 1.1548 0.9988 1.4782 1.7108 1.7351 1.3852 1.7597 1.7279 0.6649 1.8444 1.2400 0.8822 1.0612 0.2822 0.1631 1.9058 0.7208 0.8878 0.8551 1.3799 0.6241 1.6036 1.7485 1.0059 1.8773 1.0060 0.5075 0.9162 0.7093 1.2280 1.2647 0.8876 1.5154 0.8407 0.6429 1.1344 0.5213 0.7425 0.8716 1.2840 0.5229 0.3713 0.9262 1.1481 0.8567 0.9369 1.2150 1.1109 1.0161 0.6102 1.1600 0.5442 0.6671 1.0719 1.2235 0.8157 0.8643 0.9654 0.4672 1.1268 0.8970 0.7302 1.4454 0.4188 pyridoxate 1.0000 0.5776 1.3917 1.4145 1.1396 0.4567 1.6227 0.3278 1.2672 0.7597 4.5161 1.1066 0.9684 0.9574 3.0882 1.1166 1.1462 0.7295 2.5440 0.6222 0.9194 0.7594 0.4107 0.8400 0.8160 0.8777 0.5226 0.5639 0.8102 0.0100 0.0078 1.5384 1.9608 3.3954 1.0440 0.9355 2.5985 1.0933 1.3512 0.7539 1.0397 0.8881 0.4228 1.3616 1.3753 0.1589 3.5181 1.0724 0.4014 0.3485 2.5181 0.7201 0.4543 1.8186 2.1789 0.6680 1.7817 1.8416 0.7236 1.2499 0.5621 1.1781 1.5201 1.2005 1.2909 1.0414 0.4194 0.9171 1.2783 0.5491 1.4304 0.9574 0.6033 1.9408 0.9616 pyridoxine (Vitamin B6) 7.4707 0.6252 0.1878 1.3046 1.0777 1.2564 0.7886 3.5847 1.3865 0.6909 0.7411 0.7713 0.4448 0.9521 0.8020 0.9775 1.0977 0.4464 0.9010 2.3821 0.7810 0.9788 3.7679 0.5648 2.0013 0.6822 0.9496 0.9791 0.5579 1.9092 0.4842 4.1420 4.3684 10.3140 1.5919 1.0000 0.8467 0.9715 1.0861 0.5742 0.5617 0.6276 0.4760 1.0506 0.7029 0.3055 2.0469 1.7782 0.6206 2.1110 0.7212 0.7063 9.0605 1.0731 1.4492 0.8366 4.5388 5.5478 1.8622 1.2440 0.4519 0.5686 1.6257 0.4238 0.3542 3.3478 1.3453 1.0571 3.2483 2.0447 1.6809 0.3937 4.6499 4.3212 3.1546 pyroglutamine* 1.3658 0.9354 2.0009 0.6442 3.0155 0.9708 0.5887 1.3506 0.9723 8.0024 28.7417 1.1474 7.9596 1.0248 0.5962 0.5598 0.8023 4.1491 1.0360 0.4658 6.3570 1.7290 0.4518 2.0016 1.0091 0.6045 0.3962 0.9221 1.5710 2.0279 0.5706 5.0012 0.4649 0.5717 0.5523 0.4724 3.4198 6.0588 1.6029 0.9497 1.7437 0.7744 0.8038 1.3335 0.9700 0.5745 0.9550 17.8199 2.5901 1.0876 0.9787 0.9055 0.9683 21.0252 0.4163 0.5751 0.5763 1.0000 0.8360 0.3880 40.6245 16.9043 16.1437 0.3694 7.5881 1.1076 0.6918 1.0180 0.8520 41.6942 0.6233 11.0363 0.8048 1.2437 1.8112 pyrraline 8.0391 1.5764 4.3676 0.3462 0.0667 0.4399 0.8480 3.2282 0.5345 1.0000 1.5140 2.9576 0.6392 0.5359 0.7580 0.2038 1.5393 0.1887 1.5163 0.0648 0.6088 0.4729 3.0438 14.0210 6.0343 0.3550 0.2410 6.9099 0.2250 0.4074 0.1718 1.7251 4.4326 0.1642 0.2062 0.1423 5.9316 5.7730 4.6631 2.5226 0.9172 0.9491 1.0497 0.1493 9.8292 0.2309 4.8241 2.4847 3.8142 0.6172 2.3823 0.2402 0.1450 4.0492 1.1476 0.5832 0.2743 2.7370 1.2814 0.1263 6.8409 0.8335 0.7844 2.3631 2.1991 4.3518 4.7432 0.2933 2.9294 1.7012 1.7662 0.7710 5.9570 0.3543 0.1172 pyruvate 2.0660 0.3409 1.3472 1.7303 0.2816 1.0763 0.4279 4.6305 1.4078 0.7291 0.5307 2.3121 1.0604 0.8851 0.7194 0.5729 1.2567 0.6140 1.4283 0.7708 3.2499 1.1108 1.1393 2.8233 3.3806 1.1355 0.3408 1.4359 8.5103 0.8861 0.5360 2.2946 0.4055 0.2209 1.3715 0.6815 1.0000 2.3238 1.0975 1.4974 10.6399 0.5627 0.8618 0.8820 0.7151 0.8315 1.3049 1.0503 1.1019 1.3120 0.7852 0.9345 0.2209 5.8524 0.2366 0.4777 0.7668 1.9754 0.2209 0.4129 0.9218 0.6141 0.9848 3.3650 1.8463 1.6471 0.9399 13.1491 0.3603 0.8602 0.4599 1.4111 1.2995 0.8639 0.4366 quinate 4.4323 2.0203 5.1680 2.9220 1.4819 34.9655 0.0185 27.8488 1.4707 0.4346 0.0691 0.5110 0.3947 0.4472 0.1320 0.0590 0.2613 14.8829 2.0786 0.2988 0.1402 4.9202 3.6011 5.3346 60.7114 0.2645 0.6737 28.2422 0.3104 1.3562 2.6372 0.1719 0.0284 0.1648 0.4150 0.2466 11.9424 1.3195 1.9781 0.7091 1.4482 0.2831 63.4931 0.7366 0.3944 4.9994 0.4049 32.2916 1.0406 13.4512 0.2028 0.2863 1.6702 0.6843 1.3747 0.0949 0.0966 1.1358 13.4512 0.7213 33.8484 4.8649 2.6066 73.6406 0.6288 1.1268 0.0768 2.4056 0.0379 21.8723 0.0673 0.3958 1.0000 0.1795 0.1271 quinolinate 0.6955 0.5743 1.3124 0.9606 1.8606 0.8271 1.0408 0.4354 1.0431 0.9609 0.6233 0.7445 0.8277 0.6697 0.9478 1.5782 0.8899 1.1523 2.0388 0.3384 1.0620 1.4805 0.9438 1.3965 0.3467 0.8180 2.0114 0.7529 0.8143 1.9949 0.8483 0.9277 0.8959 1.5833 2.1237 1.6930 1.2481 0.6390 1.7418 1.0457 1.0391 0.6398 0.7608 1.4446 0.6357 0.6087 1.1780 1.4452 1.2509 0.6797 1.0422 0.7953 0.7445 2.8526 1.2623 0.8452 0.8495 1.6839 1.2842 1.1976 1.5010 1.4002 1.7347 0.3384 1.1823 0.6253 0.6719 1.1086 0.9295 0.5546 0.6261 1.2465 0.4067 1.7318 1.4247 retinol (Vitamin A) 1.3439 0.2552 0.9180 0.9942 0.9881 0.8197 1.3038 0.7705 0.6052 0.3876 13.3305 0.7387 1.2654 0.2552 8.8120 0.4988 4.4008 0.8376 1.8361 0.2552 0.8206 5.7133 0.3172 2.3063 0.2552 0.5424 0.3455 0.4944 1.1490 3.4519 0.4241 3.9792 2.5348 1.3531 5.5719 3.1838 0.4984 1.8998 0.8859 1.0235 1.0000 0.6599 0.3030 0.7476 0.8453 0.2552 1.9557 0.4089 0.5997 0.2552 1.9198 0.2552 0.3868 4.4545 4.2500 0.2552 0.2552 0.8964 1.1948 3.4126 9.0812 0.2552 0.8357 1.1539 0.7058 0.7221 0.4839 1.3700 3.2236 14.1360 0.6202 0.2552 13.3633 3.0464 23.6306 ribitol 0.6816 0.3074 0.6940 1.1993 0.5774 0.2263 0.3524 1.2550 1.6646 1.9724 3.4145 0.7218 1.1817 0.8729 1.5769 0.9488 1.5842 1.5848 0.9268 3.5614 1.0340 1.0728 1.0510 3.6234 2.9018 0.2766 1.8675 0.1189 1.3176 2.6414 0.6212 0.4207 0.7978 1.5907 0.8175 0.1189 1.3559 0.1189 0.5258 1.4884 1.3738 0.5242 0.6169 1.4237 0.4451 0.2264 0.9660 6.2098 2.6491 0.6656 3.3720 0.3487 0.2715 12.1454 0.7439 0.4936 0.7235 0.5219 6.7399 0.4539 0.1189 1.7788 3.1108 0.3610 0.6855 2.0140 3.0262 0.8651 1.2945 0.8582 3.0988 1.1725 2.0358 0.7209 0.3093 riboflavin (Vitamin B2) 0.6504 0.7748 0.8344 1.1443 0.6669 0.7685 0.8881 0.8083 1.2191 1.4922 1.3691 1.1364 1.3281 0.8648 1.0178 0.7916 1.1844 0.9383 0.8483 1.0084 1.4605 0.9067 1.0007 1.7099 0.2639 0.8535 1.1352 0.9295 1.4760 1.0634 0.8368 0.9715 1.2163 1.1880 0.5521 1.0102 0.7725 0.6704 0.7534 1.4104 1.4284 0.7398 0.6001 1.8310 0.8816 0.5751 1.0939 1.3869 0.8604 0.8875 1.5004 1.0000 0.7212 1.1401 1.0499 1.0842 0.9227 1.3447 0.6219 0.7368 0.4949 0.6624 1.1652 0.8946 1.5879 1.2890 1.4440 0.9096 1.0254 1.5567 1.0997 1.1248 1.5462 0.9446 0.4104 ribonate 3.1731 0.1171 14.4990 0.8451 0.4295 0.4544 0.1489 2.6256 2.0967 0.6871 0.2020 1.0000 0.5809 4.7974 0.5893 0.2417 0.6772 0.3044 0.2920 0.2405 0.1744 7.0167 3.6009 3.0152 14.3307 0.0919 0.4649 1.0323 3.2199 1.2120 0.6374 1.4947 0.2932 36.8491 0.3643 0.1442 0.9447 2.0292 0.3280 3.4956 0.5078 0.1608 0.1914 2.5683 5.3834 3.0918 3.0931 6.9022 1.0941 0.9245 0.7859 0.2563 0.2903 8.3658 0.4483 1.1100 1.1664 1.9308 0.2805 0.4352 151.0355 3.0827 7.1996 1.9564 1.6415 1.3096 2.7303 0.5021 6.2021 6.0354 0.7555 0.4320 2.0870 0.8860 1.6632 ribose 2.5142 0.2949 1.2188 2.2997 0.5026 0.9189 0.5845 3.0463 1.5380 0.8069 1.2664 1.6073 1.4998 1.0128 1.3653 1.0647 0.8002 0.9594 1.0232 0.3688 0.5536 0.6311 1.3629 2.0200 0.7059 0.7185 0.6553 1.9566 1.0722 1.6666 0.7052 1.5641 0.8545 0.9289 0.4105 0.5433 1.2048 1.1589 1.0000 2.5609 1.5349 0.5606 0.4798 0.7572 0.5912 0.3984 1.6508 1.1992 0.7568 1.8750 1.6524 0.8634 0.2245 2.2253 0.7880 0.8704 1.2270 1.8916 0.7447 0.4569 0.7562 0.6281 1.4136 2.1001 1.3400 1.9907 1.7892 1.1334 0.4562 1.6606 0.6155 0.9623 2.6504 0.9983 0.3386 ribulose/xylulose 2.9066 0.3976 1.6166 3.7429 0.5160 0.7089 0.3689 8.9805 1.5220 0.3296 1.5879 5.5972 3.4237 2.8635 0.5961 0.4789 0.5841 0.3725 0.6516 0.1403 1.5839 2.0739 0.5972 3.4784 6.3877 1.1362 0.4473 3.6594 1.0075 0.7042 0.2769 0.6234 0.2686 0.2351 0.4501 0.5213 1.8349 1.6313 2.1315 1.3952 2.1956 0.4395 1.0861 0.6968 0.7379 0.8743 1.5495 1.5426 0.9875 2.5236 1.9939 0.9160 0.1690 6.3259 0.3669 1.2460 0.9250 2.6865 0.2127 0.3001 1.0541 1.5841 0.4303 2.2220 0.8349 1.8554 3.2133 0.8919 0.2000 1.9716 0.6209 1.0000 2.0321 1.0308 0.2094 rosmarinate 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 1.5009 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 0.4991 S-1-pyrroline-5-carboxylate 1.1710 0.4605 1.3627 0.1614 0.6464 0.7841 0.2766 0.5460 1.4727 1.2562 3.9858 0.5111 3.1658 0.7983 2.3407 1.9845 0.4617 1.0946 0.9602 0.7489 3.1561 1.1180 0.7139 3.6409 0.5278 1.1252 0.4559 0.9709 1.7825 1.1764 1.1162 0.7117 0.4814 0.9461 1.3116 0.6548 1.0852 0.7635 0.1614 2.2868 3.7538 0.4371 0.6714 2.1688 1.0077 0.3395 1.0000 2.0060 1.0322 0.2662 0.9687 0.9866 0.1614 4.2552 0.6287 0.7663 0.8521 0.6487 0.1614 0.6547 0.7185 0.1614 1.7735 0.5300 2.1071 1.0794 1.7447 1.3346 0.8515 2.7972 1.1798 1.2611 1.6588 1.2180 0.5079 saccharin 17.9313 0.2150 0.7692 0.2150 0.2344 0.2150 0.2150 0.2150 3.3943 0.2150 0.2150 0.6167 1.3736 1.1957 0.5196 0.2150 0.9001 0.2658 0.2150 0.2150 0.2150 0.2150 0.2150 0.2150 11.0444 0.4721 0.2150 10.5389 0.2150 5.7566 0.2150 13.4411 1.0131 0.3421 0.2150 0.2150 0.2150 0.5768 0.5784 0.2150 5.0735 0.2150 0.2150 0.2150 0.2641 1.1626 1.9849 27.7973 0.2150 0.4794 2.6550 46.3911 0.2150 0.8238 7.8502 0.2150 0.5477 0.2150 11.7796 3.0180 12.0811 0.9869 0.7164 0.2150 0.2176 10.1506 0.2150 1.4792 0.2150 0.4255 0.2181 0.8470 0.6147 2.9842 0.2150 saccharopine 0.1561 1.7856 0.3897 0.3388 1.7094 0.4748 3.0985 1.4471 0.2170 1.0990 1.4401 0.0818 0.3633 0.5716 1.0000 0.7491 0.7483 10.9379 2.4562 2.7356 0.1182 0.0711 0.2956 0.5447 6.2361 0.1814 1.0460 0.1599 1.9885 67.8161 6.9727 5.2699 1.0523 8.2390 2.2448 0.3206 0.9377 0.1633 1.7194 1.6103 0.3137 0.5900 0.2878 0.2538 0.0711 0.0711 20.6126 3.2030 0.1193 0.2352 2.4542 0.3518 0.6140 6.9848 0.4849 3.9688 0.2246 4.9969 0.1052 0.2322 48.5385 1.8274 1.8745 1.5581 0.7017 2.2144 1.8881 0.6946 6.6825 0.4583 3.4348 0.1457 1.9986 0.3274 44.2568 salicylate 3.5089 0.6991 0.2142 7.6477 0.4162 0.4542 0.4875 3.3194 1.6768 1.0011 2.5033 0.7373 0.5394 0.3959 0.5257 0.5917 1.2175 0.4406 1.1691 0.4102 0.2142 0.5220 2.2520 0.6312 1.8879 0.4172 6.1825 4.6822 0.4554 0.3582 0.2142 15.0986 1.4035 0.9154 0.3555 0.4576 3.2911 4.1886 2.5884 22.1786 1.2193 0.6833 0.2142 0.5558 1.9029 0.7718 1.5914 19.2518 0.3228 5.0611 2.1622 0.6834 0.4413 20.1878 0.8149 0.3046 0.2869 10.5769 0.8035 0.4862 88.5019 2.5267 3.3725 0.5525 1.7106 3.9852 1.0000 0.6584 0.2142 4.4659 0.2865 2.2741 3.5833 6.0284 0.2329 sarcosine 0.8094 0.1934 0.1934 0.3480 0.4817 0.4020 0.1934 6.2132 1.4286 1.5444 0.8090 0.1934 0.5579 0.1934 0.1934 0.3486 0.1934 1.2998 0.5368 0.1934 1.9407 0.1934 0.5280 0.1934 0.1934 0.1934 0.1934 1.8380 0.1934 1.5171 0.7773 1.6997 0.1934 0.1934 0.1934 0.1934 0.6834 1.1906 0.4542 0.5342 0.5494 0.1934 0.6059 0.1934 0.1934 0.1934 1.2691 74.8645 0.6267 0.7528 0.1934 0.1934 0.1934 13.1282 0.1934 0.4296 0.1934 3.1727 0.1934 0.4634 1.2067 2.7068 3.1351 10.4437 2.0504 2.4335 0.4080 0.4657 0.1934 16.2575 0.1934 0.1934 2.2467 0.1934 1.5641 S-carboxymethyl-L-cysteine 6.8165 0.7026 1.6989 0.5379 0.2327 0.4418 0.2327 8.8654 0.2327 9.0981 1.2612 0.7462 0.2327 2.8282 0.2327 0.3448 0.6882 0.2327 0.2327 0.2327 0.2327 0.8475 1.2675 0.2327 14.5451 1.0225 0.7248 14.8783 0.2327 0.2327 0.7648 1.7249 0.2327 0.2327 0.2327 0.2327 1.8555 12.5143 1.3160 0.2327 0.2327 0.6759 0.4386 0.4054 3.0198 1.3117 0.9587 0.6646 0.7372 1.4584 0.3591 0.4830 0.2327 3.6497 0.2327 0.2327 0.9775 1.5048 0.2327 0.4248 1.4323 1.5153 0.4008 10.7800 0.6043 1.5613 0.2413 0.6280 0.2327 0.6780 0.2327 0.2327 1.1460 1.2195 0.2327 sebacate (decanedioate) 0.8463 1.4631 1.4015 1.3142 0.9301 0.4796 4.2489 1.5405 2.0719 0.5850 1.4542 0.5385 0.9770 0.4542 1.1296 1.0083 1.4998 2.0415 2.1289 0.5996 0.9324 0.6959 0.4608 1.4235 0.1988 1.0538 0.7525 0.9324 0.9017 2.3373 0.3972 0.9257 1.0631 4.7856 1.4122 0.5461 0.6976 0.4320 2.6201 1.4753 0.6465 1.0888 0.5507 2.2113 0.6489 0.4900 2.8286 1.2248 1.2266 0.3235 2.1228 0.7419 0.6473 4.0437 1.3879 0.9739 0.4748 0.6754 1.5494 1.7694 0.5098 1.1978 0.9202 0.6299 1.6764 0.8175 2.9230 0.6889 0.7359 0.6448 2.5515 1.0000 1.2887 1.0925 1.8910 secoisolariciresinol 0.3391 0.3391 0.3391 1.0986 0.3391 0.3391 0.3391 2.8670 0.3391 0.3391 0.3391 6.6732 0.3391 0.3391 0.3391 0.3391 0.3391 0.3391 0.5175 0.3391 0.8257 0.3391 0.3391 4.2424 8.5454 0.3391 0.3391 1.8664 0.3391 0.7124 0.3391 0.3391 0.3391 0.3391 0.3391 0.3391 0.3391 0.3391 19.2877 0.3391 0.3391 0.3391 6.4199 0.6093 0.3391 1.1185 0.3391 0.3391 0.3793 0.3391 0.4084 0.3391 77.7846 1.7391 0.9014 0.3428 0.3391 0.3391 0.3391 0.3391 0.6333 17.3479 0.3391 0.4753 0.3391 0.8495 0.3391 0.6157 0.3391 0.5397 0.3391 3.4604 6.4743 0.3391 0.3391 secoisolariciresinol diglucoside 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 2.5585 0.2081 0.2081 0.2081 0.5579 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2870 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 6.2132 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 0.2081 1.4421 0.2081 0.2081 0.2081 sedoheptulose 0.8456 0.6918 1.0429 2.2817 0.3407 2.4336 0.8610 2.4432 3.5800 1.1995 1.6154 1.9448 1.8842 1.9439 0.7932 0.8002 1.6321 0.4671 1.1726 0.4384 1.2937 0.8750 2.1243 5.5726 0.4495 3.5789 0.7079 1.8773 0.5325 2.1118 0.4371 1.5058 0.5118 0.2792 1.1511 0.6197 1.4800 0.9324 0.8810 1.5962 0.9571 0.6059 0.7424 0.5773 0.8986 0.4294 1.9705 2.4401 1.7396 2.5651 2.3134 0.6317 0.2475 1.9679 0.5714 1.4306 1.2396 1.7975 0.3338 0.5260 0.2475 0.8205 0.4721 1.7022 0.5018 1.9664 2.9472 1.2541 0.3134 0.5258 0.7102 1.1394 4.7096 0.2763 0.2614 sedoheptulose-7-phosphate 0.2922 4.5619 0.2922 0.2922 0.2922 0.3242 0.2922 8.4014 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.3508 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 1.7352 0.2922 0.2922 0.2922 0.2922 18.5560 0.2922 0.2922 0.2922 0.2922 0.9492 0.2922 0.2922 0.3925 0.2922 0.2922 1.0755 0.2922 0.2922 0.2922 1.5763 0.2922 0.2922 0.2922 0.2922 0.2922 1.2801 0.2922 0.5794 0.2922 0.2922 0.2922 0.2922 1.0224 0.2922 3.7265 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.2922 0.9776 0.9744 0.7373 0.2922 0.2922 serine 2.6318 0.7592 1.0740 1.2462 0.5827 1.2663 0.7629 1.1607 1.2334 1.7240 0.5710 1.0956 0.7392 1.5677 0.6423 1.4030 0.5779 1.6685 1.2618 2.0682 1.0029 1.4694 0.6800 0.8300 0.4389 0.6498 1.2738 1.4468 0.5322 1.4070 0.7699 0.8326 0.4864 0.6142 1.2877 0.8953 0.9663 1.6778 0.6912 1.0000 1.0803 0.9050 0.6496 0.6728 1.3725 0.5726 1.1473 0.6289 0.4916 0.8937 0.7890 1.2510 0.8907 1.0405 0.6287 1.1718 1.2810 1.7155 1.1536 0.9286 0.2502 1.6044 1.6423 1.1048 1.7179 1.4160 0.5597 0.9766 0.6023 2.0981 0.8654 1.0291 0.6438 1.5434 0.6766 serotonin 1.3376 1.0925 3.6904 0.5956 3.0127 2.0382 1.9407 1.6639 1.1286 25.2220 0.6526 0.9962 1.2360 12.9666 1.9740 1.0867 2.2325 1.0918 1.9637 0.1645 2.4033 0.3828 2.1338 1.0607 0.6172 0.3979 6.9564 1.2459 0.2734 2.9123 0.7497 0.3093 6.6152 0.5071 2.9705 1.1178 1.3665 0.6707 0.7672 1.3805 0.6008 0.9264 0.9854 0.9511 1.5561 0.5017 1.5050 1.0016 0.5116 0.6736 0.1179 0.9519 1.9084 0.6997 1.4544 0.5978 1.1377 0.9697 0.4304 0.6325 0.9267 0.5760 1.1991 1.0000 0.5043 0.7308 1.3564 1.0703 0.4264 0.0766 0.8013 0.7685 0.4562 2.0718 0.3104 sinapate 2.3055 0.5782 0.3527 1.9346 0.1507 0.5755 0.4099 8.3985 0.1507 0.1507 0.1677 0.7357 0.2710 1.8396 1.7759 0.1693 0.1507 1.0381 0.8718 0.1507 0.1507 0.9747 1.4665 0.9126 7.9744 0.1507 0.1507 1.1163 0.1507 0.5773 0.3115 1.5230 0.1507 0.4360 0.7264 0.1853 0.1507 3.0665 1.0253 0.2392 2.1404 1.6339 0.2734 0.1507 3.5248 0.1507 2.6329 1.6374 0.4509 2.0868 1.6820 1.1174 0.1507 0.1507 0.6962 0.7544 0.1917 2.0344 0.6588 0.1507 0.1507 4.5864 1.3853 0.1507 1.0666 1.2118 1.1426 0.8037 0.3992 1.5693 0.7008 0.1507 1.4060 0.1507 0.4215 skatol 0.0365 0.0365 0.0365 0.0365 1.4421 0.0365 0.0365 0.0365 0.3053 0.0365 0.0365 0.0365 0.0365 0.0365 0.0365 0.0365 0.0365 0.4574 1.5148 4.1539 0.1099 0.0365 2.8801 0.0365 0.0365 0.0862 0.0365 0.0365 0.0857 1.2153 0.6144 1.1194 1.7010 1.0000 0.0832 0.0365 0.0365 0.0365 0.0365 0.5151 0.0365 0.0365 0.0365 1.7579 0.0365 0.0365 1.1563 7.9774 0.0365 0.0365 0.0365 0.0365 0.6207 0.0365 0.0756 0.3338 0.0365 0.0365 1.2756 1.5423 0.0365 0.0365 1.2540 0.0365 0.0365 0.0365 0.0365 0.1789 1.1131 0.0365 0.6737 0.0365 0.2713 0.0365 1.1685 S-methylcysteine 7.1216 1.0000 0.6353 0.5563 0.2625 0.2469 0.4949 0.4826 1.0660 4.7795 1.1508 1.0395 0.2669 3.9690 0.1754 1.0866 1.1386 0.5431 2.3654 1.5693 0.2719 0.1754 1.4785 1.4050 3.4652 0.1754 0.9979 1.6194 0.1754 0.4449 0.7018 2.1976 0.3378 0.9959 0.7045 0.7384 5.5764 1.2472 3.5293 0.2397 3.9628 0.6027 0.5156 0.4185 2.3545 0.3227 0.8638 1.2136 1.1116 1.0623 0.7099 1.2084 0.3916 7.2118 0.1754 0.4214 0.8238 5.4195 0.1754 0.3192 16.2121 6.3908 4.4087 0.5942 0.7738 2.9036 0.4577 0.7574 0.1754 7.0171 1.8934 2.3019 10.9929 0.3687 0.7251 S-methylmethionine 3.3426 0.2230 0.2230 1.0052 0.2230 0.2230 0.2230 1.3720 0.2817 35.6453 0.2230 1.3442 0.2230 7.1012 3.3303 0.9123 0.2230 5.3572 21.3872 3.4994 1.5081 0.2531 0.2230 0.2230 0.4195 0.3956 2.7321 1.0642 0.6584 0.5075 2.1391 0.9939 0.2230 0.8845 0.2230 0.6868 0.4418 3.2362 1.3094 0.2230 0.2230 0.2230 0.2230 0.2791 0.5457 0.2230 0.5899 2.4269 0.4590 0.9948 0.9136 0.7357 0.9406 5.6767 0.2230 0.2230 0.2230 3.3601 2.8644 0.7799 12.6124 2.0847 0.3419 0.3600 5.4509 0.8402 0.9800 1.9672 0.3820 1.1558 0.5799 0.2230 4.3878 0.2230 2.1690 solanidine 77.9280 0.0669 0.5469 33.8892 32.1888 0.2768 0.0246 19.2016 2.2152 19.1815 0.0118 2.5974 0.0488 3.0837 0.1965 11.0075 23.0960 5.1688 0.2942 0.5230 10.7325 30.4182 13.1748 36.6552 1.4603 0.1454 13.4075 1.4908 0.1160 0.6788 19.7575 22.1235 0.0121 0.0118 11.2783 0.4605 4.6948 0.0771 0.2670 0.1507 0.1262 0.5744 0.1615 0.8859 0.0266 0.1945 1.1665 1.1141 0.1543 7.3576 0.0196 0.0773 0.0118 0.1082 11.0107 1.1479 0.0118 18.3895 12.9705 0.1099 0.1994 12.7521 0.0911 0.1337 0.0550 20.1490 0.1117 0.2724 1.4603 0.1006 12.8770 5.7007 3.5764 0.5735 5.5046 soyasaponin III 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 spermidine 1.4977 0.2008 1.8567 1.4136 0.1066 0.3252 0.3897 0.7324 3.9774 0.8644 1.8456 0.8001 2.9510 1.4484 2.5955 1.8140 0.4674 0.8121 0.3223 0.4888 5.9927 0.6939 1.0894 2.8575 0.6101 0.7700 0.5602 1.6903 3.7750 0.4264 9.9792 1.9162 0.0844 0.4867 0.3455 1.1006 1.4583 1.0000 0.4140 2.9714 5.2748 0.1808 0.3879 0.9104 0.9935 0.4062 3.7717 3.9155 5.1463 1.1475 0.4909 0.2038 0.0369 2.0500 0.8200 4.2578 1.5774 2.2207 0.0486 1.6204 1.5145 0.6971 1.3573 2.5887 3.2659 2.6953 3.4876 4.3329 0.7822 0.9642 0.6484 0.1232 3.5381 0.2350 0.7781 sphinganine 1.0978 1.1356 1.0550 1.9211 1.1218 0.8331 0.5865 0.3552 0.4280 0.6441 1.7279 0.9294 2.1122 0.4417 7.6472 1.6500 0.2739 1.0249 1.0229 0.9859 1.4102 2.8930 2.6233 2.1613 0.1673 1.6629 2.1245 0.6219 2.3015 1.0771 0.2911 2.4080 7.7951 0.5785 0.7323 1.1609 0.9818 0.3852 0.1660 0.4780 5.7705 2.5364 2.0171 0.4718 1.3299 0.7691 0.5083 1.3883 1.4389 0.5957 0.7298 1.4656 0.4857 3.1535 0.6615 0.6776 2.7843 1.6796 1.6367 0.2446 0.5053 1.0000 2.1199 1.1256 0.7931 1.6041 0.7144 0.2812 0.4070 0.1307 0.4796 0.7510 5.9445 0.6596 0.1422 sphingomyelin (d18:0/18:0, d19:0/17:0)* 1.4624 0.1641 0.3037 0.1641 0.1641 0.1641 0.1641 0.1641 0.1641 0.1641 0.1641 0.8246 0.4269 0.3534 5.1117 1.1357 1.8736 0.1641 0.1641 0.8463 0.6379 3.2800 4.4354 1.2635 0.7174 0.6865 0.1641 1.4910 0.1641 1.5368 1.2569 2.4327 0.6862 0.2952 1.3396 2.1424 0.6403 0.1641 0.6210 1.3160 0.3716 1.6061 0.1641 0.1641 1.2440 0.1641 0.9847 0.8536 0.2714 0.7134 1.2394 0.1641 0.3579 1.5987 1.9103 0.6920 2.6823 1.3519 0.5386 1.0343 5.1043 0.3060 0.4966 0.7882 0.5602 1.0000 0.9950 0.1641 0.2440 5.4755 0.1641 0.1641 11.9633 1.7024 8.3927 sphingomyelin (d18:1/14:0, d16:1/16:0)* 0.2124 0.2124 0.7158 0.2124 0.2124 0.2124 0.2124 0.2124 0.9536 0.2124 0.2124 1.0017 0.2124 0.6832 15.9458 0.8105 8.0629 0.7254 0.2124 0.2989 0.2179 12.0355 2.1786 0.2124 0.5548 0.5328 0.2124 0.8775 0.2124 3.3037 0.4352 5.0437 1.7214 1.1593 5.6770 4.9367 1.2224 0.5973 2.0932 0.7898 0.2858 0.2124 0.2124 0.2124 0.2124 0.2124 0.9983 0.2124 0.2124 0.2124 3.7513 0.2124 0.8547 6.0097 7.0453 0.2124 0.9161 0.7030 0.2124 3.0902 17.9763 0.2124 0.2124 0.9773 0.2124 0.8436 0.2124 0.2124 0.5873 46.3582 0.2124 0.2124 41.0811 5.1523 56.3228 sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0) 1.4298 0.4675 1.1022 0.1441 1.6784 0.2690 0.2273 0.6277 0.2976 0.3187 2.1953 0.4439 0.3122 1.3027 6.2611 0.6919 3.3042 0.1615 0.5669 1.9397 0.3756 4.6896 6.1692 1.8362 0.1884 1.0300 0.1441 0.1790 1.3363 2.3502 0.8232 6.5219 3.6094 0.3210 1.6143 1.5204 0.4709 0.3131 1.0708 0.9700 0.3241 1.6672 2.2382 1.5039 0.3618 0.2790 0.1441 0.6426 0.2948 1.1229 1.2387 0.1441 0.4218 1.7854 1.5032 0.1720 0.3353 0.7963 1.0951 1.0934 6.5477 0.5200 0.1441 0.2945 0.4824 0.5831 2.5735 0.4101 2.3378 14.5078 0.7631 0.1441 18.9033 1.5039 15.7608 sphingomyelin (d18:1/19:0, d19:1/18:0)* 0.4550 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.1617 0.0942 0.0942 2.5700 0.0942 1.2060 0.0942 0.0942 0.0942 0.0942 2.5007 0.9873 0.2092 0.0942 0.0942 0.0942 0.0942 0.0942 0.2869 0.0942 0.6047 0.0942 0.0942 1.2265 1.0127 0.1324 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.2627 0.0942 0.0942 0.7745 1.2130 0.0942 0.0942 0.0942 0.0942 0.3299 3.0883 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 0.0942 9.8242 0.0942 0.0942 5.0547 1.1341 7.3803 sphingomyelin (d18:1/20:0, d16:1/22:0)* 3.6655 0.0766 1.1745 0.5398 0.6049 0.5844 0.0766 0.5634 1.0277 0.0982 0.0766 1.1676 0.3883 0.4526 26.4488 0.5027 11.3367 0.4442 0.4481 0.1370 0.6341 18.6134 3.1529 3.1988 0.3908 0.3659 0.0766 0.7304 0.0766 5.2322 0.1807 9.8599 0.0766 1.8228 7.2637 6.9859 1.2209 0.7337 1.8179 1.1371 0.2898 0.3036 0.0766 0.3482 0.0766 0.0766 0.5750 0.2102 0.8525 0.0766 4.2393 0.0766 0.5950 9.0989 13.0263 0.1694 0.7104 1.2923 2.3133 4.3234 25.5154 0.0766 0.3334 1.2799 0.1910 1.0122 0.0766 0.9878 0.0766 64.0317 0.0766 0.0766 52.9074 7.4935 74.7767 sphingomyelin (d18:1/20:1, d18:2/20:0)* 1.4951 0.0918 0.5207 0.2317 0.1853 0.2506 0.0918 0.2643 0.5568 0.0918 0.0918 0.4567 0.0918 0.0918 15.5910 0.0918 8.3541 0.1687 0.0918 0.0918 0.0918 12.9864 0.5661 2.0241 0.0918 0.0918 0.0918 0.4670 0.0918 3.3136 0.0918 6.7779 0.0918 1.1842 6.2998 4.5769 0.6177 0.2651 1.0244 0.2677 0.0918 0.0918 0.0918 0.0918 0.0918 0.0918 0.0918 0.0918 0.4425 0.0918 3.0918 0.0918 0.3072 6.8523 7.6851 0.0918 0.0918 0.4958 0.9756 3.2070 15.6703 0.0918 0.0918 0.8138 0.0918 0.0918 0.0918 0.4666 0.0918 25.5511 0.0918 0.0918 20.7030 6.3493 25.0213 sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)* 3.1266 0.2078 0.8483 0.2078 0.2078 0.2078 0.2078 0.2080 0.5413 0.2078 0.2078 0.4936 0.4480 0.2078 12.8265 0.2078 7.8001 0.2078 0.2078 0.2078 0.2078 11.3293 1.8721 1.6344 0.2274 0.2078 0.2078 0.3828 0.2078 2.8153 0.2078 5.2121 0.2078 1.1580 4.3815 4.1125 0.7188 0.2393 0.9202 0.5828 0.2078 0.2078 0.2078 0.2078 0.2078 0.2078 0.3123 0.2078 0.3385 0.2078 3.0290 0.2078 0.3041 5.0652 6.7413 0.2078 0.7376 0.2546 0.8350 2.7110 14.7493 0.2078 0.2078 1.0000 0.2078 0.7558 0.2078 0.4117 0.2078 34.8219 0.2078 0.2078 25.0134 4.5543 40.4750 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 2.9950 0.1278 1.3060 0.6081 0.4276 0.3153 0.1278 0.4806 1.0657 0.1278 0.1278 0.8317 0.2414 0.3994 32.5787 0.1278 13.0775 0.3979 0.2819 0.1278 0.2530 21.3504 0.8648 3.3128 0.2868 0.1278 0.1278 0.9514 0.1278 5.6970 0.1278 11.1209 0.1278 2.1310 9.5293 7.6312 1.0144 0.4631 2.1486 0.7834 0.1338 0.2143 0.1278 0.1792 0.1278 0.1278 0.1278 0.1278 0.8667 0.1278 5.1642 0.1278 0.9348 11.2126 14.3540 0.1278 0.1278 0.6516 2.1175 5.6836 33.4565 0.1278 0.1358 1.6917 0.1278 0.1727 0.1278 0.9856 0.1278 80.6847 0.1278 0.1278 62.7495 9.2374 99.1200 sphingomyelin (d18:1/24:1, d18:2/24:0)* 5.1239 0.0753 1.1435 0.6249 0.3662 0.6234 0.0753 0.7242 1.4378 0.0753 0.0753 1.3004 0.3017 0.6550 30.7139 0.8412 12.6202 0.3879 0.4134 0.2394 0.5289 22.1632 1.6067 4.2782 0.6293 0.1164 0.1294 1.0279 0.0753 5.5966 0.7047 14.4972 0.0753 2.0025 10.3594 12.3006 1.5271 0.7808 2.0300 1.2985 0.2797 0.3590 0.0753 0.2446 0.6540 0.0753 0.3876 0.1734 0.9511 0.1521 5.4783 0.0753 0.8698 10.2357 14.3167 0.1515 0.1820 1.1866 2.0592 4.8624 43.5894 0.0753 0.3245 1.8071 0.0753 0.5826 0.0753 1.0000 0.0753 123.1927 0.0753 0.0753 85.9222 10.0065 152.4919 sphingomyelin (d18:2/16:0, d18:1/16:1)* 2.7432 0.0702 1.0119 0.5558 0.3900 0.4053 0.0702 0.5234 1.0000 0.0702 0.0702 0.8261 0.1627 0.3492 25.7938 0.4947 11.2682 0.3745 0.2754 0.0702 0.2808 16.6787 0.6129 2.8930 0.3117 0.0702 0.0702 0.8503 0.0702 4.3238 0.0935 9.2586 0.0702 1.9047 8.1913 5.6312 1.1672 0.4922 2.0317 0.6968 0.1466 0.3188 0.0702 0.2603 0.0702 0.0702 0.2385 0.0702 1.0852 0.0702 4.3353 0.0702 0.8694 9.0989 10.7693 0.0702 0.0702 0.6671 2.0732 4.5227 28.7168 0.0702 0.2669 1.3996 0.0702 0.1937 0.0702 1.0139 0.0702 65.2860 0.0702 0.0702 58.1795 7.9625 87.9579 sphingomyelin (d18:2/23:1)* 0.1730 0.1730 0.1730 0.3459 1.0056 0.1730 0.1730 0.1730 1.4438 0.1730 0.5666 0.1730 0.1730 0.1730 2.9328 0.7018 2.9355 0.1730 0.1730 0.1730 0.1730 2.3340 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 1.2288 0.1730 0.7935 5.8151 1.1950 0.7299 1.0000 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.1730 0.6629 0.1730 0.1730 0.6835 2.3720 0.1730 0.1730 0.1730 0.1730 0.2171 3.8630 0.1730 0.1730 0.1730 0.6125 0.1730 0.2762 0.3563 0.5445 8.8448 0.5583 0.1730 6.5886 1.4147 9.8826 sphingomyelin (d18:2/24:1, d18:1/24:2)* 3.2519 0.0857 1.2277 0.4938 0.4645 0.4252 0.0857 0.5943 1.2206 0.0857 0.0857 0.9441 0.2786 0.3779 35.5864 0.6268 13.9475 0.4572 0.3010 0.0857 0.4185 23.6417 1.0146 3.6698 0.2727 0.0857 0.1203 0.9740 0.0857 6.1332 0.1819 12.4237 0.0857 2.3671 9.9174 8.1731 1.3058 0.5527 2.1793 0.9048 0.2236 0.2864 0.0857 0.2079 0.3490 0.0857 0.1577 0.0857 1.0000 0.0857 5.8111 0.0857 0.9830 12.1940 15.6724 0.0857 0.0857 0.2247 2.4153 5.8588 36.6975 0.0857 0.2355 1.6608 0.0857 0.6008 0.0857 1.0678 0.0857 82.4579 0.0857 0.0857 69.7183 9.8282 112.4167 sphingosine 2.0954 0.9225 1.7192 1.4160 0.3443 2.1825 0.1474 0.8392 0.5202 0.7020 2.2870 1.1841 3.7155 0.4548 13.2998 0.5076 0.1650 0.2226 0.1691 0.2961 1.1669 2.2173 6.1556 3.2356 0.6109 4.8595 3.2734 0.3395 2.9796 0.7847 0.2778 4.5684 2.3607 0.4517 1.0542 1.7366 0.5111 1.3519 0.1159 1.8393 5.0090 2.1092 2.0221 0.8477 3.8917 1.0000 0.7973 1.4355 5.0086 0.5470 0.6257 2.1366 0.1734 3.2614 1.2505 0.8612 7.5860 1.1806 0.2798 0.0890 0.2416 0.3831 3.3184 1.1033 2.0505 3.6893 0.5848 0.1759 0.1899 0.1433 0.1923 0.2083 8.2784 0.3198 0.0965 stachydrine 3.5875 4.3672 0.1928 5.7914 0.4577 0.3111 0.4163 1.1375 1.0000 0.5395 3.3582 5.7336 21.9626 4.3494 17.7536 8.0965 0.5656 0.2996 3.1426 2.6107 0.0386 0.2227 7.0953 14.0350 2.0400 5.8410 3.6865 0.8987 0.5773 0.2872 0.3836 0.7939 6.1177 4.0956 0.0468 0.2448 0.3474 1.1969 1.1234 0.8245 1.9217 2.9189 0.3677 0.7896 0.4160 0.4624 0.7589 15.6375 1.0346 0.3650 14.3832 0.8103 0.1108 14.7253 0.5307 6.0952 1.6041 13.0700 0.0709 0.5465 2.3222 0.6360 1.8331 0.5839 1.3971 0.7456 3.0027 0.3576 0.4760 4.7363 4.8576 0.4138 25.9475 0.3844 0.0365 stearate (18:0) 0.8178 2.8741 0.6180 0.5133 1.2558 0.5816 0.3977 1.7508 2.3647 0.5186 0.8953 0.1194 0.2739 0.0801 0.5931 1.1821 2.5891 1.3735 0.7510 2.0099 0.8681 0.6855 1.9233 2.2053 0.7117 0.2159 1.1176 0.6026 1.8702 1.2608 1.0000 0.9565 1.2048 1.5597 0.8173 2.0522 0.4790 0.9497 1.0379 1.9735 0.0724 0.6255 0.2469 2.2959 1.0147 0.4202 1.9500 2.3737 0.8314 0.9724 1.2609 0.4264 5.5097 1.4466 1.1058 1.1930 1.3680 0.6842 2.2496 2.1074 0.7131 1.4472 1.3734 0.4194 0.2383 0.6152 1.9813 0.5778 4.2417 1.2168 0.9600 0.4150 1.4003 0.4527 2.7101 stearoyl ethanolamide 1.0389 0.4534 2.9989 1.0757 0.2383 1.0000 0.2493 1.3237 4.3616 1.4403 5.6641 3.0276 0.8739 0.5620 2.7865 1.2893 0.3497 0.1595 0.2729 0.7030 0.2532 1.7329 1.1470 2.8536 0.8527 5.3049 0.1885 0.6020 1.1334 0.4229 0.3819 2.1992 0.5896 1.8443 5.4465 1.5528 2.0777 2.4286 0.2518 3.7600 5.9752 0.7278 2.5829 0.9577 7.0120 0.6389 0.6927 1.3801 0.5347 2.0274 0.3038 1.1940 0.2180 2.0306 0.7881 2.9346 1.6828 1.4188 1.7508 0.2092 1.0097 0.4069 1.0180 2.0059 0.6858 3.9776 0.7636 0.4618 0.3240 0.3223 0.1688 0.8434 0.5753 0.5491 0.1995 stearoylcarnitine (C18) 0.8595 0.4425 0.9657 0.9393 0.1496 1.7985 0.8347 0.6797 2.1079 4.0367 1.0892 1.5073 0.4016 0.3427 0.8131 0.3925 0.8882 0.1496 0.4138 0.1496 0.1514 3.2060 1.6391 16.4898 2.2406 4.6837 0.1496 2.6016 0.4170 0.1496 0.1496 1.0343 0.5216 0.6181 2.6460 1.3001 0.3732 1.9034 0.1496 2.2103 1.7115 1.7559 0.1496 0.8888 10.2235 0.7120 0.1496 0.4852 0.2118 0.6014 1.3071 0.4299 0.4297 0.1496 0.1496 0.7094 5.5007 2.4799 0.3046 0.1496 0.6877 0.1496 0.1496 5.6177 0.7046 1.5296 5.3701 1.2436 0.1496 1.6195 0.1496 1.1784 4.2665 0.1496 0.1496 steviol 13.0595 0.7352 0.9046 0.8974 84.8960 0.7188 0.0942 0.0942 0.0942 0.0942 63.5571 0.2153 0.2960 10.5836 0.0942 0.1878 0.9831 0.0942 0.4128 0.3751 0.0942 0.0942 0.0942 2.6012 6.6111 11.3901 0.0942 0.0942 0.0942 0.3577 0.2028 0.3117 12.0803 7.3892 10.5867 0.1266 0.0942 6.1012 0.0942 2.9749 0.7983 0.8288 2.2435 0.0942 5.6515 0.0942 8.1821 0.3154 1.0392 0.0942 0.4744 0.0942 0.0942 0.0942 0.3484 0.0942 0.0942 0.6464 1.4442 0.1725 0.1454 0.2088 0.0942 1.7757 0.0942 1.0169 2.0366 0.0942 1.1343 0.0942 4.7169 2.6173 0.0942 7.9160 0.0942 stigmasterol 1.9311 0.4197 0.5666 2.3601 0.7469 1.2370 0.4782 1.1666 1.7604 0.6430 0.8597 1.9763 0.6801 1.5940 1.4538 2.2468 0.2908 0.5343 2.3141 1.8330 1.4381 2.0022 0.3639 1.4230 1.5686 0.8543 0.5829 1.3922 0.6795 0.9555 1.6353 1.0000 0.4206 0.3370 1.3903 1.6130 1.8028 1.1003 0.5393 1.1441 0.4160 2.1747 0.5890 0.2760 1.4187 0.5999 1.1434 0.8458 1.1656 1.8178 2.3063 0.9254 0.1747 1.1939 0.6846 1.3597 0.8340 1.3877 0.8229 0.1811 1.0239 2.2719 0.9932 1.3808 1.4549 1.0987 0.7063 0.4964 0.4152 0.8802 0.2689 1.8479 0.3495 0.9873 0.8764 suberate (octanedioate) 1.0868 1.2753 2.1958 0.9152 1.1240 1.0492 1.8348 0.8910 1.6079 1.3422 0.8152 0.9264 0.4997 0.8780 1.4120 1.4055 0.8557 3.3284 2.0155 1.9147 0.8310 0.5352 0.8245 1.2788 0.4529 0.7395 1.1350 0.8360 0.7012 2.9756 0.8848 0.7786 0.9000 3.3046 2.6198 0.7839 0.5806 0.6306 1.7165 0.7559 0.5268 1.1221 0.5356 1.7109 0.5519 0.7192 1.5323 1.7836 1.4444 0.5139 2.1159 0.9105 0.9736 3.3113 1.4232 0.9598 1.0197 1.2576 1.8688 1.9714 0.8285 1.0210 1.6431 0.6588 1.3573 0.7439 2.0267 0.6885 0.6650 0.9393 1.7543 0.8735 0.5685 1.0000 2.2761 succinate 1.8572 0.2719 1.4275 0.7634 0.7860 0.4369 0.5227 4.9719 1.7323 0.8929 1.7722 1.6135 1.3621 1.2927 0.5435 1.5277 2.9045 0.2616 1.1984 0.3600 0.7567 1.0353 1.8574 2.5238 13.3152 1.1903 1.1303 0.8125 1.0000 0.5506 0.4184 0.6251 0.1744 0.2687 0.3147 1.1888 2.1152 3.9019 0.7118 1.3891 1.8574 0.2084 1.2991 1.4890 1.0835 0.3469 0.9876 2.5742 1.8260 0.3941 1.8800 0.2853 0.1507 2.9451 0.4844 1.1204 1.1761 0.2754 0.5505 0.4458 0.4198 0.8298 0.4646 20.9788 0.7203 0.9613 0.9870 1.4956 0.2932 7.4582 1.3376 2.1967 1.9572 0.8633 0.2816 succinimide 2.8392 0.6241 1.3587 0.6848 2.1507 0.7635 1.2659 1.0736 1.8965 0.7969 3.2843 1.4958 1.0413 0.5097 1.0544 1.5930 1.0463 0.8280 1.2346 0.8019 1.0854 0.8445 2.5782 1.4276 1.5221 0.9503 0.5951 0.6717 3.2625 1.0533 0.7029 1.0863 1.2078 1.1553 0.8350 1.5136 0.9154 0.8063 0.6298 1.5987 1.7913 0.5584 0.5813 1.0019 1.9501 0.3799 1.6059 6.6332 0.6224 0.5677 0.9122 0.8505 0.3799 5.5307 0.9981 0.7805 0.5654 0.7011 0.6990 1.4355 0.7987 0.5585 0.9221 2.6335 1.2347 0.9812 3.0301 0.9078 1.5211 3.3150 0.9299 0.8197 3.7104 0.8613 0.9276 succinylcarnitine (C4-DC) 3.6190 0.0812 0.0812 0.0812 0.0812 0.0812 0.0812 0.5097 1.0074 1.3757 0.0812 0.2458 0.1857 0.2257 0.2123 0.4633 0.0812 1.4679 2.4903 1.5023 0.1007 0.1880 0.0812 0.2667 5.6253 2.9371 0.0812 1.5960 1.4942 1.1485 1.1033 0.0812 0.9285 0.0812 0.0812 0.0812 0.2695 1.6239 1.0499 0.1587 0.3581 0.5948 0.0831 0.0812 6.6545 0.0812 2.2692 1.6845 0.1952 0.2754 1.2953 0.0812 0.6369 3.5621 0.0812 0.5833 0.2458 1.2037 2.9861 0.0812 9.0211 1.2587 1.0000 0.0812 2.0183 0.3578 0.1352 1.0920 0.0812 0.3901 0.0812 0.2796 0.6247 0.0812 1.5561 sucralose 0.1312 5.3688 0.3092 16.4915 0.0379 0.0073 5.6986 0.3991 1.1798 25.1116 14.7355 0.0073 0.2409 0.0730 0.0975 0.4245 0.0300 0.0073 0.4590 4.4489 0.1107 0.0523 86.1473 5.4716 115.8203 7.1111 1.2547 39.2367 0.5013 188.1013 7.4264 0.0783 29.5763 0.1295 0.3382 117.5023 0.0325 35.5854 0.3270 1.1452 3.0205 0.0398 0.1283 0.0571 0.0977 0.0569 38.9393 208.7560 0.0413 0.1121 0.0274 104.6066 257.4035 2.6719 0.9497 1.0000 61.4382 0.0230 0.1978 19.6646 13.6115 0.0073 0.0073 0.0073 0.6945 13.3573 9.6607 0.1100 281.4117 0.5068 17.2742 5.8503 0.0073 0.4505 6.1435 sucrose 0.2888 12.2487 3.7498 0.2888 0.4047 4.3772 4.7457 0.2888 0.2888 0.2888 0.2888 0.2888 0.4192 0.2888 0.2888 0.2888 0.5044 0.2888 5.4430 0.2888 0.2888 0.6412 0.2888 0.2888 40.9158 0.8948 24.8653 0.2888 0.2888 0.2888 0.7968 0.2888 0.2888 0.8705 0.7041 0.2888 3.1679 4.0657 0.2888 0.7839 8.1576 0.2888 0.2888 1.1182 0.6549 119.6459 1.5449 0.5859 0.6490 72.7821 0.2888 6.1365 6.1969 0.2888 0.5157 0.5051 0.2888 1.2873 0.2888 0.7757 1.0067 0.2888 5.7310 0.8814 0.3568 6.7432 0.2888 0.9933 0.6720 0.9651 0.2888 1.2689 0.2888 0.7222 1.3300 sulfate* 9.5966 1.0982 0.1839 2.8915 0.2026 0.6586 1.0307 2.1989 1.3136 1.2304 0.1202 1.6918 0.5921 0.4438 0.4112 0.5390 1.2579 0.1200 0.4745 0.2003 0.4710 0.7117 0.0134 1.7056 8.6881 0.6155 0.6228 6.6478 4.9586 0.1821 0.1987 5.8755 0.2471 0.1158 0.3647 0.7224 1.4494 2.3997 0.4215 1.1840 1.5041 1.1966 0.2991 0.3975 1.2472 0.9693 1.8429 5.9033 0.2850 2.6952 1.5046 0.9202 0.0134 10.2926 0.8221 0.4474 0.8501 3.9706 0.2297 0.3054 6.7633 3.0812 4.7446 1.0839 1.7389 3.2374 1.8367 2.0678 0.2316 4.0525 0.5231 0.4347 1.3089 2.1502 0.4114 syringic acid 0.2610 1.3580 0.1351 0.1351 1.4004 0.3858 0.1351 1.2872 1.0868 0.8360 0.1351 2.4724 0.5771 1.5708 0.6156 0.1351 0.9927 1.4194 0.9346 0.1351 0.1351 0.1351 0.5326 1.4965 5.7394 0.1351 0.1351 4.3247 0.1351 0.1351 0.1351 1.0073 0.1351 0.2703 2.2332 0.1351 0.5037 2.4391 1.2144 0.4857 0.7064 0.2813 0.2973 0.1351 0.8835 0.1351 1.1662 0.1351 0.8253 0.1351 1.0580 0.3232 0.1956 0.1351 0.1351 0.5130 0.1351 5.0325 0.1351 0.1351 25.3275 1.2999 1.2417 4.8886 5.6595 2.0342 0.3815 0.4270 0.5146 1.3854 0.1351 0.7805 0.1351 1.4472 0.3945 tartarate 1.4105 0.2212 0.1212 0.9745 0.2428 0.1212 0.1212 3.6590 1.6580 0.5053 0.1212 1.1374 0.1212 0.1212 0.1212 0.3727 0.1212 0.1212 0.1212 0.1212 0.1212 0.1212 0.1212 1.4522 5.3690 0.1212 0.5962 1.8387 0.1212 0.1212 0.1212 0.1212 0.1212 0.1212 0.1212 0.1212 0.6601 1.0000 0.4534 2.1862 0.9101 0.1212 0.1212 0.1212 0.7014 0.1212 0.5527 2.7526 0.5351 0.7465 2.1573 0.1212 0.2982 0.1212 0.1212 0.1212 0.1212 4.1274 0.1212 0.1212 6.9250 0.6954 1.5225 0.1212 0.1212 1.4473 0.1212 0.3674 0.1212 0.1212 0.1212 4.7358 1.0441 2.3456 0.1212 taurine 94.2189 0.7088 0.3753 2.5528 0.1564 1.2327 0.8632 11.5491 0.7657 109.5209 0.4206 0.7354 1.2730 3.8690 1.0000 1.0802 1.4700 0.5104 1.0916 0.3981 0.5421 102.4236 0.7635 1.5845 96.4308 1.0565 0.1828 7.0079 0.5576 0.9920 0.6586 72.7060 0.3596 0.2543 0.5374 0.0946 1.3260 47.2408 0.7641 94.4700 1.4769 0.6693 0.2344 0.4115 7.2584 4.5295 3.4071 16.8035 1.2175 0.9296 0.6605 1.2123 0.2673 13.1430 0.5704 72.2920 0.6189 16.4440 0.2195 0.6106 87.1333 5.2285 2.6747 43.3855 1.4476 6.7699 0.7121 0.8493 0.4541 3.0397 0.8464 0.1357 1.9850 0.2094 0.4602 taurochenodeoxycholate 1.5737 0.2989 0.5537 0.1953 0.1953 4.3207 0.7346 0.6245 0.1953 0.1953 0.1953 0.1953 0.1953 0.2803 0.1953 0.1953 0.9534 0.1953 4.9350 0.1953 0.1953 0.1953 0.1953 0.1953 3.7239 0.1953 0.1953 4.3445 0.2426 1.0000 0.1953 4.1133 0.9741 0.1953 0.1953 0.1953 0.1953 1.9677 0.8854 1.7726 0.1953 0.1953 0.1953 1.7998 2.0972 6.3658 0.1953 0.1953 0.1953 4.0578 0.1953 0.1953 0.3366 0.3308 0.9357 0.1953 0.2819 1.9215 0.1953 0.2416 10.0616 0.1953 0.3825 1.3249 0.9934 0.1953 0.1953 0.1953 0.1953 2.0603 0.1953 0.1953 2.2875 0.1953 0.1953 taurocholate 2.1428 0.7344 0.1492 1.2010 0.1492 1.2824 0.7464 0.6602 0.1492 0.1492 0.1492 0.2720 0.7432 0.3796 0.1492 0.1492 0.4912 0.1492 5.0294 0.1492 0.6431 1.0700 0.1492 0.1492 8.2479 0.1492 0.1492 1.9951 0.2738 0.1492 0.1492 13.2055 2.0811 0.1492 0.1492 0.1492 0.9091 3.8819 0.9061 3.1208 0.1492 0.1492 0.1492 1.4106 1.7626 8.1797 0.1847 0.1492 0.1492 8.0536 1.2496 0.2875 0.9921 0.8604 0.3261 0.4172 0.2715 1.6012 0.1492 1.0000 5.0026 0.1492 0.1574 2.9175 1.1164 0.8611 1.0413 0.1492 0.1492 8.1018 0.1492 0.6699 2.5031 0.4425 0.1492 taurocholenate sulfate 1.3134 0.1741 0.1741 3.2452 0.1741 0.6095 0.1741 0.5985 0.1741 0.1741 1.4663 1.5767 0.2706 0.7235 0.1741 0.1741 1.7064 0.1741 0.1741 0.1741 0.1741 1.0087 0.1741 0.1741 70.8255 0.1741 0.1741 1.0155 0.1741 0.3089 0.1741 0.7011 0.1741 0.1741 0.1741 0.1741 0.1741 40.9957 0.1741 0.1741 0.2352 0.1741 0.1741 0.1741 0.1741 1.0000 0.1741 0.1741 0.1741 0.1741 0.1741 0.1741 0.1741 0.1741 0.6935 0.1741 0.1741 2.7414 0.1741 0.1741 123.8414 0.1741 0.1741 5.2566 0.3562 0.8044 0.1741 0.1741 0.1741 0.1741 0.1741 0.1741 0.3993 0.1741 0.1741 taurodeoxycholate 4.3625 0.0862 0.0862 2.6817 0.5720 2.3779 0.5948 0.5075 0.0862 33.0940 0.0862 0.0862 0.4479 0.3451 1.0717 0.3087 0.4623 0.3606 3.4278 0.0862 0.0862 32.4043 0.0862 0.0862 0.0862 0.0862 0.0862 0.0862 0.0862 0.3404 0.0862 9.4426 1.0028 0.0862 0.0862 0.0862 0.0862 2.5290 0.0862 7.4716 0.0862 0.0862 0.0862 0.8737 0.0862 6.9792 0.0862 0.3264 0.0862 2.8710 1.0806 0.0862 0.2840 1.1051 0.8765 2.8095 0.0862 1.0000 0.0862 0.2754 2.6956 0.1311 0.2058 0.0862 0.0862 0.0862 0.2483 0.0862 0.0862 5.6699 0.0862 0.1457 1.5134 0.0862 0.0862 taurolithocholate 1.0121 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 4.4862 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 5.1906 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2794 0.2660 5.1041 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.9879 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.2660 0.4057 0.2660 0.2660 taurolithocholate 3-sulfate 3.4266 0.3950 0.3950 12.7200 0.3950 0.5586 0.3950 3.2998 0.3950 0.3950 0.3950 0.3950 0.3950 2.7145 0.3950 0.3950 0.8795 0.3950 0.8687 0.3950 0.3950 0.3950 0.5394 0.3950 2.3985 0.3950 0.3950 0.3950 0.3950 0.3950 0.3950 0.9858 0.3950 0.3950 0.3950 0.3950 0.3950 13.7645 0.7522 0.3950 0.3950 0.3950 0.3950 0.3950 0.3950 2.2280 0.3950 0.3950 0.3950 1.0000 0.7930 0.3950 0.3950 0.3950 0.3950 0.3950 0.3950 1.8173 0.3950 0.3950 12.4274 0.3950 0.3950 0.3950 0.6563 0.3950 0.3950 0.3950 0.3950 1.2790 0.3950 0.3950 0.8529 0.3950 0.3950 tetrahydrodeoxycorticosterone disulfate 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 2.4010 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 1.0000 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 0.7237 theobromine 1.5149 0.5415 0.6825 1.8991 4.0660 0.5242 0.9971 0.4394 0.6929 1.4472 0.1011 2.1676 0.1011 0.2469 0.1011 0.3288 1.1030 1.0000 0.9264 0.8910 1.2552 0.7926 0.5193 0.7294 5.6374 0.7439 8.9639 3.0619 0.5405 0.1011 0.5068 0.1011 2.6321 0.5743 3.0150 3.5740 0.1011 0.6132 1.7641 1.0924 0.2921 1.4425 0.7018 0.1011 0.1011 4.1720 2.2740 7.2840 0.6885 3.6168 4.0008 0.7368 0.6353 0.5336 0.7493 0.1358 7.1584 2.3156 0.4967 0.1794 3.1578 6.1661 1.6613 1.5325 0.5718 0.7375 0.1011 0.1011 0.1011 2.3318 0.1011 6.9030 1.7536 1.6293 0.1011 theophylline 1.2692 3.6167 0.2044 6.5567 0.7914 1.0049 0.8139 1.6348 1.3132 0.9036 0.4545 0.6546 0.2775 0.2044 0.2044 0.2044 0.6992 2.6453 2.0114 0.5555 0.2986 0.5148 2.7510 3.0110 4.0799 0.4698 0.5180 3.5650 0.2044 1.1072 1.2142 0.2044 0.8165 0.5171 0.2044 1.7369 2.4708 0.4218 2.5443 0.4125 1.5567 1.0785 2.6561 0.9988 0.2044 11.7630 0.9110 1.0432 0.5555 5.4138 0.3341 0.7818 4.2326 0.5715 0.9407 0.6504 0.6956 1.0012 2.3145 0.9747 4.3868 1.7322 4.9249 4.6529 2.8807 0.8154 0.2044 0.9521 0.3512 7.0337 0.4918 1.2095 0.8207 0.8670 0.2044 thiamin (Vitamin B1) 0.8470 0.7080 1.0074 0.9045 0.6878 1.3534 1.4809 0.6646 0.9732 1.4676 1.4883 1.0287 0.5914 0.9182 2.0842 2.5853 0.9777 0.8062 0.7618 0.1785 1.1433 0.9926 1.0890 7.6348 0.3896 0.2491 0.4905 0.6686 1.0994 2.1203 0.8620 0.9063 1.7939 2.0967 0.8774 1.5994 1.1388 0.4340 0.6637 0.9546 1.6143 1.1302 3.4724 2.8955 0.7823 0.2040 2.0418 1.5472 0.7035 0.7756 0.7089 0.9781 0.4925 1.2124 3.1235 1.2766 13.6212 0.6343 1.3882 1.8206 0.1785 1.1235 1.1543 0.8309 0.9327 1.6238 1.2330 1.1182 1.6960 0.5463 1.3440 0.5135 0.4775 0.4655 1.0639 thioproline 1.3868 0.1230 2.8908 4.9503 0.1230 2.1488 1.8379 0.8497 1.9185 1.9994 0.9755 3.9300 1.0765 1.2140 0.9572 4.3928 2.2148 0.1941 4.9837 1.3854 1.0856 0.6853 2.1124 4.0807 2.4322 1.8682 0.3370 2.6020 0.7682 0.3440 0.5825 2.6693 0.3852 0.2812 0.5936 1.2970 1.2476 3.6091 0.4211 0.7707 0.9939 0.6254 1.4515 0.5541 2.8401 0.1563 1.5264 1.6324 1.7655 0.7060 0.9850 0.8843 0.1230 4.4444 0.8559 0.7879 0.8008 0.9075 0.9431 0.6641 1.0061 0.9268 0.4377 5.5019 0.6127 8.9841 1.3298 3.3392 0.8803 0.1230 0.3574 0.2700 1.3184 0.6146 0.2406 threonate 3.7227 1.0372 1.5449 4.5532 0.3978 0.3943 0.2795 6.5544 2.7459 3.7232 0.5163 3.8114 1.5874 2.0617 0.9564 0.3001 1.1330 0.9351 0.6156 0.2806 0.9813 1.8383 1.0767 4.4552 8.9686 0.4777 0.8353 5.2602 0.5827 0.5005 0.1654 1.3236 0.5229 0.7847 0.4003 0.1966 1.1444 2.5556 1.8241 0.5287 2.6487 0.5200 0.8383 0.6268 1.0000 0.6823 2.1725 11.7621 0.3847 4.1906 2.9884 0.6238 0.4240 60.2082 0.3642 1.3622 0.4962 4.1143 0.2952 0.4203 2.6561 13.5503 8.8099 3.0480 0.3868 1.0913 1.8144 0.6896 0.4087 7.1481 0.5219 0.9708 2.1619 1.4624 0.2510 threonine 2.5896 0.5806 1.3812 1.3673 0.5448 1.3873 0.8224 1.0000 1.1822 1.6384 0.4107 1.5921 0.5562 1.2528 0.6022 1.5413 1.1402 1.6576 2.2250 1.5803 0.7095 1.0933 0.6382 0.6413 0.5807 0.6634 1.3250 1.3578 0.2490 1.4032 0.5525 1.1232 0.4369 0.6032 1.2726 0.8660 0.9237 1.3753 0.6705 0.6807 0.9745 0.6294 0.7177 0.5342 1.5366 0.4150 1.2415 0.6263 0.3898 0.4770 0.6083 1.2929 0.7308 1.1422 0.7016 0.9081 1.2229 1.3804 1.1333 1.0302 0.2734 1.3525 1.5621 0.8107 0.9263 1.7755 0.4416 1.0866 0.3382 1.5557 1.0165 1.0546 1.0934 1.1351 0.6622 threonylphenylalanine 2.4172 0.8171 0.5484 1.7505 0.4367 0.9035 0.9317 1.5254 0.5713 2.0721 2.6131 2.5698 1.1123 1.5560 1.0681 1.2520 0.4759 1.3649 0.4440 0.4257 4.1901 0.7392 0.2652 0.8247 0.6170 1.0705 0.3609 1.9926 1.5435 0.9236 1.6318 0.9464 0.2124 0.2553 0.4754 1.0000 0.7730 2.4678 0.4058 2.5466 1.2367 1.4436 0.7857 0.6879 1.3427 0.3864 0.4347 2.7607 1.5938 0.8118 0.7836 0.2441 0.2995 1.4706 1.4551 1.3575 0.4307 1.3261 0.3395 0.5154 0.8855 1.4553 1.2732 1.4698 3.5039 2.9323 1.1178 0.8432 1.3774 1.1646 0.9659 0.8115 1.4362 0.7462 1.4127 thymidine 1.2155 0.2079 0.5610 1.5818 0.9995 0.5143 1.0317 1.1140 1.2725 1.0345 1.2996 1.3074 1.6341 0.4399 0.5790 0.8521 0.7561 2.3442 1.0788 0.1302 1.4400 0.5823 1.0063 0.4548 0.7216 0.6023 2.1491 1.5314 2.4503 1.5406 0.5341 1.3698 0.8504 1.0860 1.3732 0.5588 1.1697 1.0849 0.1276 0.6487 2.1655 1.3275 0.3223 0.5590 0.3985 0.1279 0.9696 1.7364 0.4497 0.8538 0.7119 0.7569 0.0802 0.8549 1.2985 0.4173 0.7280 1.7599 0.6429 1.1964 0.6162 1.0913 1.1039 3.4279 2.6083 1.7995 1.6321 1.0000 0.0612 0.0735 1.9684 0.6307 2.2943 1.0899 0.9873 thymine 1.2529 0.1783 0.8683 1.2765 1.2109 0.6398 1.1304 0.5900 2.3526 1.2136 2.0515 1.5756 1.0895 0.5048 1.6304 1.3977 1.4756 1.6535 2.0751 0.4641 0.8610 0.5508 2.4388 2.6164 0.0699 0.8132 1.5935 0.8821 1.1767 2.4279 0.4744 0.9264 0.8149 0.8869 0.7793 0.9811 1.0038 0.3306 0.3327 1.0261 1.6250 0.9424 0.6007 1.0027 0.3722 0.1253 1.5453 2.0766 0.6372 0.6593 1.0681 0.7855 0.2474 2.8641 1.3893 0.7205 0.6875 0.7813 1.0000 1.1574 0.1476 1.3200 1.0560 0.4144 0.6855 1.5782 1.6075 1.5250 0.2282 0.1290 1.3682 0.8632 2.8829 0.8537 1.0920 thymidine 5'-monophosphate 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 7.7385 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 7.1578 0.3211 0.3211 0.3211 0.3211 1.0000 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3916 0.3211 0.3211 0.3211 0.3760 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 0.3211 3.5209 0.3211 0.3211 trans-urocanate 3.8938 0.9300 1.4387 2.1886 0.9175 1.8634 1.4429 1.0766 1.3906 1.6010 0.7435 0.7823 1.2540 2.0272 0.3198 1.3685 0.4062 2.2238 2.0070 1.0882 0.8769 0.6904 0.9608 0.7410 0.9965 1.6578 1.1353 2.0740 0.6016 1.8600 1.2237 0.6312 0.7339 0.7126 0.9879 0.3448 1.1126 1.4365 1.1484 0.8939 0.7713 1.2154 1.6204 0.8445 0.8640 0.6804 1.0250 0.6150 0.5624 1.0651 1.0000 1.2004 0.7479 0.4582 1.2132 0.4834 1.5750 1.5215 1.1719 0.4241 0.0263 1.6935 2.7474 0.6661 3.4259 0.7356 1.0555 1.1683 0.5765 1.5945 0.9680 0.7482 0.5747 0.9303 0.6638 tricarballylate 3.4015 3.7587 2.4375 1.2256 2.1213 0.2016 0.6679 1.1907 2.1775 4.1490 0.1204 0.6055 0.2923 1.8181 1.6926 0.4559 0.5695 1.6628 0.4105 5.0664 0.2927 0.3560 0.5156 0.7879 0.8269 0.6150 2.7508 0.0618 0.2426 0.2958 0.9106 0.7427 0.6308 5.4798 1.9853 1.1537 1.3475 0.1343 2.5360 0.9697 0.1367 0.8636 0.5647 1.7432 0.2637 0.3768 1.0000 0.5390 1.0811 0.8147 2.7668 0.4094 2.2880 2.9223 1.3648 1.5657 2.2280 1.1348 2.4716 6.1589 2.4244 2.9215 2.6248 0.3081 0.4788 0.2105 1.2079 0.1290 0.8292 1.2205 1.7377 2.1228 3.0338 0.3988 0.9255 trigonelline (N'-methylnicotinate) 3.8545 0.1802 1.8485 1.7052 0.0547 2.0357 0.0523 7.0567 0.1714 1.8868 1.9833 1.6094 1.6472 1.1433 3.9222 0.1457 0.1748 0.1046 0.3533 0.0844 0.4109 0.6811 2.1841 2.0367 3.3291 0.2563 6.2798 6.1319 0.0346 0.0527 0.1517 0.4710 0.0351 0.0805 0.0498 0.0181 19.5334 1.0000 0.1941 0.0393 1.8738 0.0757 4.2998 0.0213 1.1849 20.5657 0.2536 6.7742 1.3235 5.6008 0.0704 0.4564 0.3591 19.1886 0.1107 0.8824 3.1162 3.6541 0.0277 0.0509 2.9367 8.5339 16.9649 4.4295 3.1882 0.7606 0.1316 2.1389 0.0242 28.0492 0.0396 4.1817 2.6399 2.0730 0.2172 trimethylamine N-oxide 3.7424 0.7062 0.7676 1.0590 0.4716 0.7172 1.1156 3.6254 0.6919 1.0421 0.4163 1.1407 0.6090 1.4785 1.3156 1.3826 1.2773 0.9310 1.5788 0.5313 0.7915 0.4685 3.4119 1.3099 26.5933 0.7699 1.2336 1.6757 0.7974 0.6360 0.6472 8.2976 0.8263 0.6120 0.6884 0.7820 1.1483 3.1542 0.5991 0.4639 1.3054 2.9548 0.5266 1.0000 0.9782 0.6137 2.4669 1.2961 0.9565 1.3859 0.9431 1.1655 0.4847 4.9718 1.6987 0.8983 1.0660 4.6488 0.5349 0.8614 33.2596 1.8290 1.7774 8.6842 0.9761 4.1775 0.7226 1.1817 0.5608 0.4881 1.2123 0.6418 2.4969 0.7101 0.7163 tryptamine 1.5537 0.2434 1.0171 0.5253 1.1765 1.1872 0.8484 45.8087 0.3179 1.4632 0.0952 3.5109 0.9132 0.3689 10.9891 0.4600 0.3507 0.0976 0.7016 9.5039 2.3690 0.6685 0.4122 0.8039 537.4066 0.5081 21.3716 3.3168 0.0952 0.1442 3.6315 0.5644 6.9079 138.8114 0.5859 0.3196 2.1565 3.0724 4.6870 0.1691 3.2026 0.5120 1.0080 0.6593 38.4757 0.0952 0.3460 2.3648 0.2687 1.2384 99.7163 0.4766 1.2120 0.8446 1.6166 1.1944 0.6177 3.7152 0.8204 6.8388 55.3070 0.7046 0.6592 12.4413 0.1930 4.4148 0.2593 0.2254 12.4134 0.2132 1.3620 0.9920 0.0952 0.4843 4.8724 tryptophan 1.8482 0.5624 1.1799 1.1568 0.5751 1.1060 0.7778 0.6517 1.0539 1.5428 1.5182 1.3539 1.5345 1.3850 0.4949 1.4447 0.6962 1.0000 1.7235 1.2883 1.6583 1.2930 0.7106 2.9155 3.5898 0.6894 1.0004 1.3926 0.6332 0.9200 0.4962 0.6237 0.4098 0.3579 1.1845 0.8463 0.5666 1.1797 0.3029 1.1264 1.3658 0.6399 0.5393 0.6284 1.1826 0.3308 1.0241 2.2938 0.4660 0.8036 0.7093 0.8587 0.6325 4.9779 0.4531 1.2095 0.9564 1.2200 0.8847 0.6913 0.8599 1.1468 1.4808 0.7859 1.3725 1.5271 0.8887 1.4043 0.5202 1.7890 0.8486 1.1949 0.9220 1.2294 0.4941 tryptophan betaine 0.1284 0.1617 0.1284 1.2895 0.3050 0.1284 3.5940 0.1284 0.1284 0.1284 0.3311 0.8262 0.6219 5.8705 2.9934 0.1284 0.1943 1.5004 1.0000 0.1284 0.1284 2.3556 0.1575 0.2026 1.4755 0.3720 0.1284 2.9923 0.1284 0.1284 0.5223 0.1284 0.1950 2.5146 0.1284 1.0038 0.1284 0.1284 0.7651 0.1284 0.1284 0.1284 0.1284 0.1284 0.1284 25.0992 2.8203 0.1284 8.2594 10.5466 1.0428 0.1284 0.2460 0.5485 0.1749 0.1284 26.6219 1.0586 0.1284 0.7445 2.7834 0.1284 0.6549 0.1284 2.3507 1.0847 0.1605 0.1284 0.1284 0.1825 0.1284 0.1284 0.1284 0.1284 0.1284 tryptophylglycine 3.0785 0.1469 1.4358 1.9892 0.2905 0.9458 1.3822 1.1622 0.4350 4.5757 1.9711 2.5981 1.1191 2.9643 1.2771 1.7510 0.3652 0.3650 0.4338 0.5952 3.4752 1.3909 0.3211 1.3396 0.6358 2.7024 0.3317 1.1185 1.1428 1.2654 0.6290 0.9650 0.1358 0.2229 0.5953 2.2137 0.2148 3.3383 0.1358 1.8274 2.4611 1.0350 0.6074 1.9296 2.4222 0.2330 0.2123 4.9397 0.5120 0.4977 0.3324 0.2705 0.1358 0.4383 4.8189 1.7010 1.7111 2.7688 0.1358 0.5242 0.4069 0.3559 0.7496 1.1635 1.7332 2.8064 0.5798 0.9167 1.3205 0.9249 0.9082 0.6286 3.3616 0.4351 0.8395 tyramine 1.9720 1.0324 65.9960 0.8996 0.4074 0.6324 0.8103 3.1762 1.4174 1.9189 0.5490 3.2108 0.9337 0.8066 51.9633 1.6941 1.2531 0.5525 0.9676 0.3311 0.9222 0.4721 68.7882 1.4511 35.2200 0.6407 0.8706 0.9187 2.4974 0.2859 0.5942 16.9215 46.5209 4.9363 2.2667 0.6077 4.0838 1.0945 0.0829 0.4613 1.1225 0.4103 0.4299 0.4816 19.8783 0.0829 0.6495 1.5049 2.7715 0.3005 0.2518 0.6011 0.8238 1.2821 37.1340 0.5231 27.4798 1.1993 0.4011 4.6305 5.1768 1.9161 1.4622 2.2555 0.6665 1.8960 6.3489 0.8466 1.7868 0.4537 0.9405 0.3456 1.1234 0.3314 0.3897 tyramine O-sulfate 6.4718 0.0812 0.9854 0.0261 0.0414 1.5211 1.3186 0.7106 2.8843 56.3094 17.1215 0.0722 48.3679 0.0261 0.1683 0.3203 1.4968 2.3193 0.0934 1.0033 2.8009 0.1365 2.1788 0.2575 34.8704 7.8780 0.0291 0.5773 8.5278 3.2657 0.4235 0.1405 1.0000 0.1090 1.9581 18.3048 0.0962 16.9725 0.0661 18.7417 2.3883 4.0058 0.1246 0.9581 0.8125 0.0420 96.8271 8.0235 0.0261 2.8566 0.8376 0.1367 0.0309 0.0562 0.3779 8.1615 13.3959 0.0307 0.0261 1.0399 0.0261 0.0677 1.4321 0.0261 5.3604 2.4296 0.3346 46.2734 0.0261 0.0695 4.8259 0.0933 0.0261 0.0261 0.8001 tyrosine 1.6655 0.4983 0.7950 1.2232 0.6377 0.8489 0.8878 0.7129 1.1700 1.5633 1.7551 1.4182 1.5452 1.2423 0.5138 1.3992 1.0109 1.0608 1.6556 1.2087 1.5560 1.3808 0.3506 2.3770 0.4520 0.9742 0.9669 1.2354 0.8913 1.3346 0.5950 0.4285 0.4287 0.5305 1.1909 0.7515 1.0931 0.9832 0.4519 1.6101 1.1646 0.6693 0.7592 0.9184 2.6661 0.3199 1.0016 2.2450 0.5926 0.6100 0.8051 0.9303 0.6027 2.9741 0.4599 1.2485 0.8409 1.4700 0.8310 0.7442 0.3049 1.0719 1.6255 0.7557 1.6186 1.4567 0.9802 1.3398 0.4896 1.6990 1.0244 1.2240 1.0000 1.0335 0.6515 tyrosol 0.9707 1.1720 1.3957 2.2391 0.5721 0.9829 0.9629 1.4399 0.6893 0.9160 0.8651 2.9441 2.2522 1.4926 2.2167 0.6952 0.8122 0.4234 2.2862 0.5054 0.7216 2.1287 0.7929 2.0990 0.6633 1.2701 1.6058 5.6420 0.2316 0.7086 0.1937 1.2917 2.1745 1.5803 0.4783 0.8669 1.1637 0.5029 1.7869 1.5366 1.5831 0.5557 2.0935 1.0171 1.1753 0.1646 2.0546 0.9489 0.9082 0.9649 0.1646 0.4683 0.4663 1.9371 2.3437 0.6722 0.3047 2.3354 0.8022 2.2259 2.5222 1.6454 1.3008 2.3461 0.8905 5.9278 0.7694 1.0506 0.5467 0.2829 0.9371 0.4608 1.2202 1.3787 0.4363 tyrosylglycine 1.3637 0.0998 0.1874 1.6017 0.0998 0.7714 0.2982 1.4229 0.0998 4.0900 3.2881 2.1526 0.9872 1.6590 2.0583 0.9256 1.0147 0.0998 0.5747 0.0998 0.4631 0.0998 0.0998 1.0000 0.4490 3.1663 0.0998 0.6430 2.0097 0.0998 0.0998 1.2316 0.0998 0.0998 0.3471 0.0998 0.2617 3.1221 0.0998 1.1885 3.0278 1.0493 1.2650 0.2495 0.2353 0.0998 0.0998 3.4707 0.0998 0.6872 0.0998 0.4581 0.0998 0.0998 3.0425 0.1291 0.0998 2.0734 0.0998 0.2233 0.8998 0.0998 0.0998 1.8701 3.3862 3.1247 0.4923 1.5284 0.2522 0.6700 0.0998 0.4066 1.1400 0.1933 0.6203 undecanedioate 1.0000 2.5956 1.3571 1.0241 0.5664 0.5086 3.3996 0.7439 1.3616 0.7519 0.4616 1.0858 0.7533 0.6660 1.0813 0.9667 0.8794 0.7441 1.2814 0.4671 1.0169 0.8296 0.5089 1.6754 0.2862 0.3792 0.8017 0.9057 1.0492 0.9213 0.1929 0.6294 0.4499 2.3501 0.8048 0.6037 0.7580 0.4610 1.2601 1.0707 1.4537 1.2163 0.8117 1.1721 0.4604 0.6632 1.9351 0.6460 1.2408 0.3799 1.2898 1.1387 1.2466 2.5127 1.1243 0.8845 0.4588 1.0637 1.2928 1.0030 0.5392 1.2690 0.8487 0.8938 0.8926 1.0672 1.9031 1.0463 1.3098 0.8821 2.1565 1.2000 1.7603 1.8616 1.2830 undecanoate (11:0) 1.0000 1.1082 0.8225 0.9427 1.4838 1.2853 0.8639 0.7747 1.4913 0.9287 1.4303 0.6092 2.2140 0.5562 1.1565 1.3397 4.7625 1.4228 1.6668 1.5659 0.9828 0.6996 0.8000 1.8412 0.3405 0.4057 0.5721 0.3727 1.5037 2.1991 0.4205 0.9568 2.6719 2.0958 1.7697 0.7906 0.5921 0.6518 0.9595 0.8442 1.2923 1.4246 0.5215 1.1196 1.3931 0.6021 1.1841 1.7334 1.0435 0.5208 1.8589 1.3909 0.7551 1.7108 0.7348 0.4614 1.2728 1.2384 5.1172 0.7574 0.8288 0.8031 0.9030 0.3924 0.7104 1.1997 1.4398 1.4445 1.3697 0.3636 1.2786 0.6320 1.3852 0.4555 0.8407 uracil 1.6443 0.5257 1.1265 1.3338 0.9864 0.6638 1.0680 1.1674 2.2393 0.9671 2.9846 1.1774 1.1306 0.7644 1.2537 1.2819 1.5738 1.1545 1.7261 0.5052 0.8184 0.6997 3.0726 4.0582 0.2041 0.7425 1.0334 1.1463 1.3987 1.8167 0.5392 1.5658 0.8657 0.7708 0.4693 0.8008 1.0384 0.4878 0.5261 2.2621 1.3587 0.9680 0.7521 0.8383 0.4332 0.2476 2.0513 4.7831 0.6568 0.8861 1.6882 0.5831 0.3395 6.8714 0.8769 0.7493 1.0000 0.8106 0.7973 0.9063 0.2557 1.4662 1.1113 1.0732 0.8614 1.5143 1.8950 1.2875 0.4148 2.1791 1.0371 0.8909 4.4029 0.6544 0.7104 urate 0.4712 0.4091 4.6392 0.8078 3.4407 0.2238 0.4372 0.1816 1.4153 4.0110 27.9678 0.6021 13.1367 0.1613 3.2812 0.6383 1.5827 0.7835 4.4925 0.6752 4.2664 6.1566 0.2158 26.5480 0.0711 0.4782 1.3014 3.3086 10.4542 0.9402 0.8234 0.0994 0.3937 0.7377 1.0083 3.8050 8.5563 0.1781 1.4489 8.9129 14.0726 0.4444 1.4391 10.6101 0.7707 0.7893 1.0000 53.3412 7.1899 2.4586 11.6277 0.2894 0.3534 40.9512 0.5973 0.3978 0.6937 0.1106 0.9819 0.2620 0.0344 3.4196 10.0749 0.1612 7.9118 0.6197 1.1405 8.4831 0.5512 5.1149 1.9369 7.4632 0.5154 2.0284 0.5678 uridine 2.4271 0.6436 0.8123 1.1189 1.0682 0.6135 1.0833 1.1239 1.2442 1.0647 2.8220 0.7500 1.5003 0.7999 0.7012 0.7314 0.5817 1.3357 1.9083 0.1556 1.8064 1.0560 1.4081 2.5697 0.6909 0.4907 1.0998 1.2401 1.7354 0.9776 0.5562 1.2277 1.1573 0.6696 1.0420 0.7300 1.3408 1.1900 0.4613 2.0646 1.2802 0.7402 0.4637 0.5609 0.3252 0.5209 2.3423 1.0162 1.2946 0.8281 1.5820 0.6238 0.2973 0.4851 0.6631 0.9629 1.3503 0.9360 0.2618 0.3399 1.0154 0.7590 0.6644 1.0931 2.4576 1.8220 1.6089 0.6320 0.2906 2.7823 0.7376 1.0000 7.5476 0.9629 0.3040 ursocholate 8.5983 0.2716 444.3223 2.0948 0.5195 1.3150 0.4187 2.2607 0.6528 15.3789 0.8031 5.0305 2.2033 1.1369 2.3659 0.6353 0.3379 0.6783 1.4059 0.5274 2.0783 5.5334 0.6287 0.8650 8.1798 10.0285 0.7604 79.3371 0.4171 0.5599 0.3138 60.8651 1.6691 0.4432 2.3316 1.6176 0.4034 51.9911 0.4695 2.0066 1.8875 0.6308 1.4417 0.4547 1117.7244 1.0000 0.5461 0.5463 1.0363 2.2817 0.3589 45.3348 0.2612 22.3056 0.4346 1.3798 0.3863 150.9060 0.6355 0.6529 389.8693 0.3615 1.8639 520.1328 0.7080 37.5188 1.0775 0.6050 0.5020 0.5850 0.5075 14.2996 0.6503 0.5483 0.6123 ursodeoxycholate 4.0616 0.0552 15.5228 1.6455 1.0924 3.9188 2.1126 1.3781 0.3541 4.9929 1.1072 4.2023 1.4618 0.4426 4.3083 0.2492 0.0552 0.3008 0.8780 1.0965 0.2765 0.9389 0.0552 2.8904 1.9798 3.5139 0.0552 14.7688 0.1547 0.0552 0.0552 19.7268 3.0705 0.8337 1.1662 0.3879 0.5525 12.1559 0.0552 0.1836 0.3506 0.0552 0.9084 0.1729 68.4828 1.3301 0.0790 1.0611 0.1660 1.3905 0.0552 10.5677 0.0552 9.5396 0.4346 0.3305 0.5065 31.1768 0.1628 0.1987 25.8067 0.3520 0.2065 24.2672 0.4170 6.4359 1.4924 0.1777 0.2603 0.0672 0.3710 0.9122 2.2391 0.3132 0.0877 ursodeoxycholate sulfate (1) 188.2421 0.1068 0.1068 22.6478 0.1068 1.0000 4.0833 0.9244 0.1068 16.3174 0.1068 45.0265 0.2808 0.1068 0.1068 0.1068 0.1068 0.1068 0.1068 0.1068 162.8699 1.0236 0.6241 1.0198 0.6848 0.2630 0.1068 7.5713 0.1068 0.1068 0.1068 0.1856 0.1068 0.1068 0.5307 1.0235 0.6101 18.2659 0.1068 0.1068 0.1068 0.1941 0.1068 0.1068 1.2201 0.1068 0.1068 0.1068 0.1068 0.2720 0.9089 0.2109 0.1068 0.4978 0.1068 0.1068 0.1068 1.3531 0.1068 1.0642 13.7870 0.4377 0.2843 0.7250 1.8227 59.8392 0.1068 1.1135 0.1068 0.3065 0.1068 0.4704 0.1068 158.8082 0.1068 ursodeoxycholate sulfate (2) 0.6002 0.1124 28.3991 12.6923 0.0537 0.0722 0.2309 0.0273 0.0227 7.1303 0.0660 5.5398 0.0227 0.9038 7.6022 0.0227 0.1079 0.1613 0.3576 0.1150 3.1996 8.8946 3.1075 0.1189 8.2956 3.4419 0.0227 4.2943 0.0227 0.0785 0.1376 6.7938 0.0227 0.0584 0.0227 5.5372 1.2521 2.6841 0.0227 0.0227 0.1593 0.3120 0.0227 0.0227 3.6650 0.5284 0.3125 0.0227 2.3363 1.0962 0.5999 0.1173 0.0227 4.8760 0.1193 0.0227 0.0227 4.1072 0.0227 0.0227 8.8604 0.7028 0.0227 10.5571 0.0227 6.2749 0.0227 9.7173 0.0227 0.0227 0.0227 2.4352 0.0227 2.4545 0.2308 valerate 1.7603 0.3539 0.9444 2.1315 0.8487 0.2423 1.5967 0.8927 1.2369 0.3233 2.6641 2.1049 1.1849 0.1895 0.4044 1.2239 0.6186 0.9791 1.2108 1.0000 0.6596 0.8117 0.5206 2.5544 0.1290 0.0858 0.6322 0.5595 0.9158 1.0561 0.0853 4.1009 2.8946 1.7392 0.2242 1.5620 1.0795 0.3694 1.2546 1.7642 1.3993 0.2880 0.4165 1.6088 0.1350 0.3361 1.8497 1.4128 0.3626 2.3907 2.6097 0.5084 0.4671 2.5288 0.6463 0.6328 0.4041 5.6290 0.8174 1.2205 1.9268 0.1685 0.6721 0.4644 1.0273 2.3044 2.7125 1.6277 1.5849 0.7432 1.2719 1.2338 3.1221 3.4998 0.4332 valerylglycine 0.2766 0.1394 0.6263 0.1394 1.6733 0.3512 0.9853 0.3520 0.6804 2.0413 12.7354 1.3086 4.1740 0.3294 0.5209 2.2571 0.7237 0.1394 4.2431 1.0086 1.4960 1.0434 1.2126 18.1029 0.1394 0.1394 0.6367 0.1394 2.3305 1.2006 0.1394 3.9292 0.5852 0.1394 0.4635 0.5616 1.0388 0.1394 1.1336 2.5761 2.4545 0.4077 0.5568 1.6204 0.2682 0.1394 0.4561 20.5132 0.3769 0.6913 1.4307 0.1394 0.3319 13.1882 0.4408 0.4459 0.8562 0.5646 0.7176 0.4407 0.1394 4.9753 11.7884 0.7187 0.8904 1.7516 1.9757 2.2026 0.4494 2.6148 1.1753 1.8382 1.2742 0.9914 0.1930 valerylphenylalanine 0.4914 0.2298 0.4205 0.6142 1.0016 0.4985 2.2835 0.1713 0.9760 1.6862 13.6255 2.0621 4.6663 0.3248 0.4729 3.5012 0.9984 0.4990 6.2048 1.6234 1.4652 0.6114 2.1092 24.3120 0.0753 0.1466 0.6283 0.0753 2.8469 1.2175 0.0753 1.0888 1.6828 0.9938 0.6774 0.6698 1.2131 0.0753 0.4747 2.4468 2.5848 1.3384 0.2953 1.3203 0.8950 0.0939 1.0693 25.8322 0.2603 0.3023 1.6687 0.5784 0.2987 17.0603 0.4845 1.0622 0.6310 3.8564 2.0278 0.2566 0.3333 0.8450 2.9750 0.2317 0.5912 1.6667 3.1463 4.0832 1.0583 0.8627 2.2452 1.9126 2.0767 0.9335 0.1666 valine 1.7384 0.3494 1.2444 0.9762 0.7000 0.8628 0.8242 0.6437 1.2427 1.4707 2.0936 1.3607 1.4641 0.9533 0.5831 1.4730 1.0691 1.2269 2.1910 1.3125 1.3429 1.2197 0.8177 3.1508 0.6869 0.6972 0.9382 0.9824 1.0020 1.3879 0.4772 0.8485 0.4447 0.5022 1.1798 0.7736 1.2224 0.9209 0.5283 1.5974 1.3496 0.6226 0.5403 1.0519 1.9064 0.2199 1.3044 3.0936 0.5492 0.5683 0.9788 0.9394 0.4692 5.2769 0.5395 1.0198 0.9092 1.0456 0.9760 0.7381 0.3751 1.0000 1.6894 0.6024 1.6461 1.6152 1.2311 1.5505 0.5205 1.6912 1.0647 1.2258 0.9231 1.2185 0.4978 valylglutamine 1.2118 0.6525 0.5087 1.9067 0.3513 1.4975 1.3910 1.2720 0.7385 7.4822 3.3111 1.8713 0.8829 1.0789 1.2760 1.2390 0.9249 0.3183 0.4528 0.4587 2.3922 0.5700 0.0421 0.5991 0.7646 2.0257 0.1894 1.0401 2.7163 0.4429 1.1870 1.2514 1.0993 0.6369 0.2984 0.6452 0.7565 4.6631 0.0421 1.2187 2.6679 1.3074 0.8333 1.0473 1.7613 0.3832 0.7425 2.2818 0.7535 0.5202 0.3416 0.6571 0.4303 0.8446 2.2647 1.1388 0.9764 2.5079 1.1653 0.5350 1.0236 0.9465 1.3244 1.3838 3.2953 3.7904 0.9089 0.8253 1.1819 0.8854 1.0392 0.4243 1.3527 0.3799 0.8694 valylglycine 3.0013 0.5583 0.6556 1.8480 0.2150 0.8041 1.5703 1.3887 0.7946 2.9425 2.1696 2.1897 1.2171 2.6038 1.8948 1.8244 0.5455 0.3881 0.6089 0.3603 1.9472 0.8420 0.2421 0.7926 1.6850 2.0840 0.2743 1.2473 1.2253 0.9872 0.7848 1.2845 0.3384 0.4704 0.2895 0.5130 0.8829 2.2722 0.2150 1.2167 2.0102 0.6507 0.6962 0.8260 4.6975 0.2150 0.6750 5.4692 0.7880 0.5853 0.2910 0.5490 0.2150 1.1967 2.1382 1.0000 2.0640 3.8474 0.7074 0.6458 1.2650 1.5073 0.9808 1.2888 1.9458 2.6876 0.8567 1.2030 1.2448 0.8022 1.1127 0.4300 3.2222 0.2150 0.6260 valylleucine 3.7597 0.6399 0.4248 2.3544 0.4429 0.7373 1.5190 1.6163 0.7985 2.9660 3.3769 2.8411 1.4251 3.4012 1.3309 1.8290 0.4881 0.8390 0.4801 0.5686 3.3920 0.7524 0.1642 0.6897 0.5178 1.5775 0.7142 2.6381 1.5360 0.9260 1.2012 0.6029 0.3924 0.4774 0.6067 0.7825 0.9570 2.4958 0.0772 1.8019 1.5236 1.6785 1.1713 0.7351 1.0000 0.6462 0.3672 2.5360 0.8239 0.7975 0.7964 0.2828 0.2994 1.3356 2.0655 1.8409 1.4423 2.9221 0.6722 0.4199 1.0996 1.4664 1.3539 1.7285 2.5917 2.8966 0.7514 0.8550 2.0199 1.3194 0.8714 0.6483 3.0082 0.5775 1.5805 vanillactate 1.1772 0.7089 0.3863 0.4049 0.8325 1.1552 0.3863 26.4653 0.8592 0.3863 0.5893 0.7241 0.3863 0.3863 1.4861 0.3863 0.8381 1.6898 1.5298 0.3863 0.3863 1.5740 0.9589 2.2224 10.2962 0.3863 0.3863 3.9967 0.3863 1.9173 0.3863 0.8893 0.3863 0.5892 0.3863 0.3863 1.3510 1.7302 0.7840 0.3863 0.3863 0.3863 1.6350 0.3863 0.9718 1.0000 0.9338 0.5784 0.5488 1.1262 0.3863 0.9037 0.5716 2.0219 0.3863 0.3863 0.3863 0.3863 0.3863 0.3863 2.5712 1.7049 1.7200 1.2707 0.3863 0.3863 0.5810 0.5161 3.1852 1.1050 0.3863 0.3863 0.8904 0.7592 0.3863 vanillate 0.8217 1.4447 0.5464 1.1066 0.8550 0.2453 0.5094 3.2875 0.7618 0.6959 1.3691 1.1344 0.5412 0.5892 0.8317 0.9342 0.7790 3.1782 1.9330 0.3551 0.0966 0.7170 0.0966 1.5130 3.3113 0.3340 1.3145 3.6354 0.0966 0.8244 0.4967 1.0504 0.4721 0.6126 1.2301 0.5483 1.5400 1.4873 1.1512 0.7222 0.7969 1.0327 0.9673 3.8789 0.7332 2.7514 1.3667 21.4858 0.0966 3.7948 1.1009 0.5547 1.1922 2.6225 0.4068 1.2374 0.4286 3.5330 0.4108 1.5972 4.7804 1.5614 2.5415 1.2834 3.0860 1.2805 0.6352 0.5023 0.5514 1.7736 0.5323 1.1698 0.7135 0.8755 0.3836 xanthine 1.4794 0.5876 1.4283 1.8363 1.2198 0.8622 1.1870 0.9927 2.9019 1.3713 0.1876 1.8626 0.1833 0.9969 1.5621 1.5290 1.5474 1.0969 2.3667 0.6891 1.0000 0.3534 2.7489 3.2452 0.2699 1.1369 1.4329 1.5143 0.9354 1.8666 0.7766 1.0683 0.9164 0.9209 0.7952 0.8310 1.0409 0.6988 0.9013 1.9096 0.5550 0.8912 0.9695 0.0676 0.7369 0.3304 2.0081 0.7152 0.5139 1.1681 0.7013 0.6720 0.5264 0.1551 1.0954 1.1366 1.3139 1.0019 1.0405 0.9916 0.2013 2.0245 0.9508 1.3566 0.3763 1.9673 2.5113 1.3111 0.4499 1.9271 1.3926 0.6054 3.9986 0.8746 0.5899 xanthosine 2.2633 3.6089 0.8315 1.1494 0.6906 0.2226 1.2185 0.8928 12.1289 0.8514 1.6073 0.8318 0.4148 1.9428 0.7271 0.1825 0.3728 3.0727 5.4988 0.1572 2.8967 1.9905 1.1441 0.8230 0.4029 0.3324 2.1068 1.3150 2.6124 1.0000 0.6553 0.1572 0.7661 0.7634 0.4936 1.4103 2.1251 0.2079 1.2719 3.6026 0.7051 0.3424 2.4049 0.3147 0.1579 21.6228 5.5309 0.8080 1.5594 5.1993 0.3772 0.1572 1.1828 0.1572 2.7267 0.8162 1.9758 0.3086 0.3756 0.4621 0.5359 4.9318 2.6827 0.2475 2.5760 3.3063 2.2244 0.2925 0.3180 2.4594 0.8251 3.5206 6.0055 0.4404 0.1572 xanthurenate 0.0740 2.5607 1.6702 0.4765 0.0740 0.0740 0.0740 1.4331 0.0740 1.3501 0.0740 0.8895 1.5917 0.9431 0.0740 0.0740 1.1141 0.0740 0.0740 0.0740 0.0740 0.0740 0.0740 1.8780 0.0740 0.0740 1.5645 1.8555 0.1162 1.0000 0.0740 0.0740 0.2771 0.0740 0.0740 0.2706 0.1851 2.0429 0.0740 2.4161 0.0740 0.0740 0.0740 2.0032 0.0740 0.6151 1.6324 0.9139 0.0740 0.1532 0.0740 0.0740 0.0740 2.8950 0.0740 0.0740 0.0740 0.0740 0.0740 0.3619 0.0740 0.8631 2.2533 0.5010 0.9060 2.9593 0.1086 2.0033 0.0740 1.8480 0.0740 0.0740 0.8806 0.0740 0.1318 xylose 4.6236 0.4736 2.1654 5.8285 0.0161 0.9056 0.4436 6.1449 1.3897 0.2640 0.0501 8.4897 4.5180 5.3157 0.2721 1.1385 0.3479 0.0161 0.2966 0.1246 1.1980 2.5020 0.0161 0.1871 11.1546 1.8298 0.1441 2.4129 0.0161 0.5684 0.0760 1.0944 0.2962 0.0668 0.0161 0.6759 2.4236 3.3657 2.0745 0.5264 2.4106 0.4804 1.4138 0.0161 0.0161 0.4792 2.9859 0.0161 0.4583 2.0290 1.4661 1.5413 0.1581 9.6509 1.3143 1.2468 1.2865 3.5156 0.2015 0.1309 0.4945 1.8388 0.1770 3.1006 0.2761 2.2676 4.0590 0.4367 0.1342 0.3257 0.3777 0.7142 0.6015 1.2434 0.1559 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name SUPER_PATHWAY SUB_PATHWAY COMP_ID PLATFORM CHEMICAL_ID RI MASS CAS PUBCHEM KEGG HMDB (15:2)-anacardic acid Xenobiotics Food Component/Plant 41397 LC/MS Neg 100003472 5565 343.22786 11034-77-8 11824131 1-(1-enyl-oleoyl)-GPE (P-18:1)* Lipid Lysoplasmalogen 44621 LC/MS Pos Late 100005372 1566 464.3136 1-(1-enyl-palmitoyl)-GPE (P-16:0)* Lipid Lysoplasmalogen 39270 LC/MS Pos Late 100003000 1558 438.2979 1-(1-enyl-stearoyl)-GPE (P-18:0)* Lipid Lysoplasmalogen 39271 LC/MS Pos Late 100003001 1649 466.3292 1,11-undecanedicarboxylate Lipid Fatty Acid, Dicarboxylate 43027 LC/MS Neg 100004262 3530 243.16018 505-52-2 10458 HMDB02327 1,2,3-benzenetriol sulfate (1) Xenobiotics Chemical 48761 LC/MS Neg 100006373 1453 204.98123 1,2,3-benzenetriol sulfate (2) Xenobiotics Chemical 48762 LC/MS Neg 100006374 1709 204.98123 1,2-dilinolenoyl-digalactosylglycerol (18:3/18:3) Xenobiotics Food Component/Plant 54892 LC/MS Pos Late 100009392 1941 954.61485 1,2-dilinolenoyl-galactosylglycerol (18:3/18:3)* Lipid Glycolipid Metabolism 54891 LC/MS Pos Late 100010877 2046 792.56203 5282287 C13871 1,2-dilinoleoyl-digalactosylglycerol (18:2/18:2)* Lipid Glycolipid Metabolism 54897 LC/MS Pos Late 100010873 2256 958.64615 1,2-dilinoleoyl-galactosylglycerol (18:2/18:2)* Lipid Glycolipid Metabolism 54899 LC/MS Pos Late 100010879 2415 796.59333 6535011 1,2-dilinoleoyl-GPC (18:2/18:2) Lipid Phospholipid Metabolism 52603 LC/MS Pos Late 100008903 2006 782.56944 998-06-1 5288075 1,3,7-trimethylurate Xenobiotics Xanthine Metabolism 34404 LC/MS Neg 100001397 1985 209.06801 5415-44-1 79437 C16361 HMDB02123 1,3-dimethylurate Xenobiotics Xanthine Metabolism 32391 LC/MS Neg 100001106 1671.4 195.05236 944-73-0 70346 HMDB01857 1,3-propanediol Xenobiotics Chemical 45434 LC/MS Pos Early 100001175 832 77.05971 504-63-2 10442 C02457 1,7-dimethylurate Xenobiotics Xanthine Metabolism 34400 LC/MS Neg 100001399 1578.6 195.05236 33868-03-0 91611 C16356 HMDB11103 10-heptadecenoate (17:1n7) Lipid Long Chain Fatty Acid 33971 LC/MS Neg 100001278 5555 267.23295 29743-97-3 5312435 HMDB60038 10-hydroxystearate Lipid Fatty Acid, Monohydroxy 47123 LC/MS Neg 100005852 5370 299.25917 9561835 10-nonadecenoate (19:1n9) Lipid Long Chain Fatty Acid 33972 LC/MS Neg 100001277 5780 295.26425 73033-09-7 5312513 HMDB13622 11-ketoetiocholanolone sulfate Lipid Steroid 38167 LC/MS Neg 100002125 4420 383.15338 12,13-DiHOME Lipid Fatty Acid, Dihydroxy 38395 LC/MS Neg 62 5137 313.23843 263399-35-5 10236635 C14829 HMDB04705 12-dehydrocholate Lipid Secondary Bile Acid Metabolism 44644 LC/MS Neg 100001072 4871 405.26464 2458-08-4;2458-08-4 94235 HMDB00400 13-HODE + 9-HODE Lipid Fatty Acid, Monohydroxy 37752 LC/MS Neg 100002196 5275 295.22825 43013 13-methylmyristate Lipid Fatty Acid, Branched 38293 LC/MS Neg 100002344 5499 241.2173 2485-71-4 151014 16a-hydroxy DHEA 3-sulfate Lipid Steroid 38168 LC/MS Neg 100002126 4240 383.15338 17alpha-hydroxypregnenolone 3-sulfate Lipid Steroid 37482 LC/MS Neg 100002128 4800 411.18468 28901-70-4 152971 HMDB00416 17-methylstearate Lipid Fatty Acid, Branched 38296 LC/MS Neg 100002356 5993 297.2799 2724-59-6 3083779 1-arachidonoyl-GPC (20:4n6)* Lipid Lysolipid 33228 LC/MS Pos Late 100001551 1460 544.33977 C05208 HMDB10395 1-dihomo-linoleoylglycerol (20:2) Lipid Fatty Acid, Keto 35103 LC/MS Neg 100001483 6800 307.26423 1-linolenoyl-2-hexadecatrienoyl-galactosylglycerol (18:3/16:3) Lipid Glycolipid Metabolism 54890 LC/MS Pos Late 100009396 1911 764.53073 1-linolenoylglycerol (18:3) Lipid Monoacylglycerol 34393 LC/MS Neg 100001435 6214 277.21728 124151-74-2 53480978 HMDB11569 1-linoleoyl-2-arachidonoyl-GPC (18:2/20:4n6)* Lipid Phospholipid Metabolism 52710 LC/MS Pos Late 100009131 1969 806.56944 1-linoleoyl-2-linolenoyl-digalactosylglycerol (18:2/18:3)* Lipid Phospholipid Metabolism 54896 LC/MS Pos Late 100010872 2073 956.6305 1-linoleoyl-2-linolenoyl-galactosylglycerol (18:2/18:3)* Lipid Glycolipid Metabolism 54898 LC/MS Pos Late 100010878 2209 794.57765 1-linoleoyl-2-linolenoyl-GPC (18:2/18:3)* Lipid Phospholipid Metabolism 53176 LC/MS Pos Late 100009343 1939 780.55378 1-linoleoylglycerol (18:2) Lipid Monoacylglycerol 27447 LC/MS Neg 100001040 6477 279.23293 2277-28-3 5283469 1-linoleoyl-GPC (18:2) Lipid Lysolipid 34419 LC/MS Neg 100001395 6160 594.34125 11988421 C04100 HMDB10386 1-linoleoyl-GPE (18:2)* Lipid Lysolipid 36600 LC/MS Pos Late 100001570 1482 478.29282 52925130 HMDB11507 1-margaroylglycerol (17:0) Lipid Monoacylglycerol 34391 LC/MS Neg 100001429 6571 269.24858 68002-72-2 107036 1-methyladenine Nucleotide Purine Metabolism, Adenine containing 1527 LC/MS Pos Early 54 2133 150.07743 5142-22-3 78821 C02216 HMDB11599 1-methyl-beta-carboline-3-carboxylic acid Xenobiotics Food Component/Plant 43449 LC/MS Neg 100004434 3190 225.06695 22329-38-0 5406157 1-methylguanidine Amino Acid Guanidino and Acetamido Metabolism 48114 LC/MS Pos Early 100000715 2149 74.07127 22661-87-6 10111 C02294 HMDB01522 1-methylhistamine Amino Acid Histidine Metabolism 43831 LC/MS Pos Early 100001204 3040 126.10258 501-75-7 3614 C05127 HMDB00898 1-methylhistidine Amino Acid Histidine Metabolism 30460 LC/MS Pos Early 100001051 2755 170.09241 332-80-9 92105 C01152 HMDB00001 1-methylimidazoleacetate Amino Acid Histidine Metabolism 32350 LC/MS Pos Early 100001208 2064 141.06586 2625-49-2 75810 C05828 HMDB02820 1-methylnicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 27665 LC/MS Pos Early 55 1940 137.07094 1005-24-9 10129985 C02918 HMDB00699 1-methylurate Xenobiotics Xanthine Metabolism 34395 LC/MS Neg 100001400 1099 181.03671 708-79-2 69726 C16359 HMDB03099 1-methylxanthine Xenobiotics Xanthine Metabolism 34389 LC/MS Pos Early 100001405 1500 167.05636 6136-37-4 80220 C16358 HMDB10738 1-oleoylglycerol (18:1) Lipid Monoacylglycerol 21184 LC/MS Neg 100000924 6650 281.24858 111-03-5 5283468 HMDB11567 1-oleoyl-GPC (18:1) Lipid Lysolipid 48258 LC/MS Pos Late 100001272 1540 522.35542 19420-56-5 16081932 HMDB02815 1-oleoyl-GPE (18:1) Lipid Lysolipid 35628 LC/MS Pos Late 100001569 1554 480.30847 89576-29-4 9547071 HMDB11506 1-oleoyl-GPG (18:1)* Lipid Lysolipid 45968 LC/MS Neg 100005716 5610 509.28849 1-palmitoleoylglycerol (16:1)* Lipid Monoacylglycerol 52431 LC/MS Neg 100008952 6094 253.21727 1-palmitoyl-2-linolenoyl-digalactosylglycerol (16:0/18:3) Xenobiotics Food Component/Plant 54893 LC/MS Pos Late 100010875 2278 932.6305 1-palmitoyl-2-linoleoyl-digalactosylglycerol (16:0/18:2)* Lipid Glycolipid Metabolism 54887 LC/MS Pos Late 100010874 2498 934.64615 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) Lipid Phospholipid Metabolism 52616 LC/MS Pos Late 100008921 2653 762.60074 59403-51-9 1-palmitoylglycerol (16:0) Lipid Monoacylglycerol 21127 LC/MS Neg 100000827 6550 255.23293 542-44-9 14900 HMDB31074 1-palmitoyl-GPC (16:0) Lipid Lysolipid 33955 LC/MS Pos Late 100001263 1525 496.33977 17364-16-8 86554 HMDB10382 1-palmitoyl-GPE (16:0) Lipid Lysolipid 35631 LC/MS Pos Late 100001567 1544 454.29282 53862-35-4 9547069 HMDB11503 1-palmitoyl-GPG (16:0)* Lipid Lysolipid 45970 LC/MS Neg 100005717 5570 483.27284 3300276 1-palmitoyl-GPI (16:0) Lipid Lysolipid 35305 LC/MS Neg 100001655 5564 571.28888 HMDB61695 1-palmitoyl-GPS (16:0)* Lipid Lysolipid 46130 LC/MS Pos Late 100005805 1551 498.28265 9547100 1-pentadecanoylglycerol (15:0) Lipid Monoacylglycerol 47898 LC/MS Neg 100001431 6200 241.21728 104140-07-0 190750 1-stearoyl-GPC (18:0) Lipid Lysolipid 33961 LC/MS Pos Late 100001271 1606 524.37107 19420-57-6 497299 HMDB10384 1-stearoyl-GPE (18:0) Lipid Lysolipid 42398 LC/MS Pos Late 100001461 1626 482.32412 69747-55-3 9547068 HMDB11130 1-stearoyl-GPG (18:0) Lipid Lysolipid 34437 LC/MS Neg 100001462 5816 511.30414 1-stearoyl-GPI (18:0) Lipid Lysolipid 19324 LC/MS Neg 100000656 5794.3 599.32018 796963-93-4 HMDB61696 1-stearoyl-GPS (18:0)* Lipid Lysolipid 45966 LC/MS Neg 100004327 5800 524.29939 9547101 2,3-dihydroxy-2-methylbutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 57547 LC/MS Polar 100010869 1318 133.05063 14868-24-7 301941 HMDB29576 2,3-dihydroxyisovalerate Xenobiotics Food Component/Plant 38276 LC/MS Polar 100002417 1050 133.05063 1756-18-9 677 C04039 HMDB12141 2,3-dimethylsuccinate Amino Acid Leucine, Isoleucine and Valine Metabolism 20703 LC/MS Polar 100000849 2800 145.05063 13545-04-5 11848 2,4,6-trihydroxybenzoate Xenobiotics Benzoate Metabolism 35892 LC/MS Neg 100001718 1574 169.01424 83-30-7 66520 2,4-dihydroxyhydrocinnamate Xenobiotics Chemical 47113 LC/MS Neg 100005258 1759 181.05063 5631-68-5 96384 2,8-quinolinediol Xenobiotics Food Component/Plant 42975 LC/MS Neg 100004206 3133 160.0404 15450-76-7 97250 C06342 20-hydroxyecdysone Xenobiotics Food Component/Plant 27446 LC/MS Neg 100001037 4021 479.30142 5289-74-7 5459840 C02633 HMDB30180 21-hydroxypregnenolone disulfate Lipid Steroid 46115 LC/MS Neg 100001999 3935 245.06711 1164-98-3 134595 C05485 HMDB04026 2-acetamidobutanoate Xenobiotics Bacterial/Fungal 53232 LC/MS Polar 100009237 1340 144.06661 306107 2-aminoadipate Amino Acid Lysine Metabolism 6146 LC/MS Neg 381 639.2 160.06153 542-32-5;1118-90-7 469 C00956 HMDB00510 2-aminobutyrate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42374 LC/MS Pos Early 1128 2059 104.07061 1492-24-6 439691 C02261 HMDB00650 2-aminoheptanoate Lipid Fatty Acid, Amino 43761 LC/MS Pos Early 100004542 3160 146.11756 1115-90-8 227939 2-aminophenol Amino Acid Tryptophan Metabolism 38109 LC/MS Pos Early 100002382 2644 110.06004 95-55-6 5801 C01987 2-aminophenol sulfate Xenobiotics Chemical 43266 LC/MS Neg 100004322 1677 188.0023 181670 HMDB61116 2'-deoxyadenosine Nucleotide Purine Metabolism, Adenine containing 1553 LC/MS Pos Early 211 2252 252.10912 16373-93-6 13730 C00559 HMDB00101 2'-deoxycytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 15949 LC/MS Pos Early 100000125 2193 228.09789 951-77-9 13711 C00881 HMDB00014 2'-deoxyguanosine Nucleotide Purine Metabolism, Guanine containing 1411 LC/MS Polar 348 1750 266.08948 961-07-9 187790 C00330 HMDB00085 2'-deoxyinosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 15076 LC/MS Pos Early 100000135 1250 253.09313 890-38-0 65058 C05512 HMDB00071 2-deoxyribose Carbohydrate Pentose Metabolism 537 LC/MS Polar 909 1216 179.05611 533-67-5 22833604 C01801 HMDB03224 2'-deoxyuridine Nucleotide Pyrimidine Metabolism, Uracil containing 1412 LC/MS Neg 536 1586 111.01997 951-78-0 13712 C00526 HMDB00012 2-hydroxy-3-methylvalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 36746 LC/MS Neg 100001541 1800 131.07136 488-15-3 164623 HMDB00317 2-hydroxyadipate Lipid Fatty Acid, Dicarboxylate 31934 LC/MS Polar 100001153 3000 161.04554 18294-85-4 193530 C02360 HMDB00321 2-hydroxybutyrate/2-hydroxyisobutyrate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 52281 LC/MS Polar 100008928 1258 103.04006 2-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 42489 LC/MS Neg 100004089 4840 187.13396 5393-81-7 21488 2-hydroxyglutarate Lipid Fatty Acid, Dicarboxylate 37253 LC/MS Polar 100002070 3352.8 147.02989 40951-21-1 43 C02630 HMDB00606 2-hydroxyhippurate (salicylurate) Xenobiotics Benzoate Metabolism 18281 LC/MS Neg 1869 2184 194.04588 487-54-7 10253 C07588 HMDB00840 2-hydroxylaurate Lipid Fatty Acid, Monohydroxy 52916 LC/MS Neg 100008934 5211 215.16526 2984-55-6 97783 2-hydroxymyristate Lipid Fatty Acid, Monohydroxy 32413 LC/MS Neg 100001180 5364 243.19656 2507-55-3 1563 C13790 HMDB02261 2-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 35675 LC/MS Neg 100001579 5511.2 271.22786 764-67-0 92836 HMDB31057 2-hydroxyphenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism 1432 LC/MS Polar 235 858.6 151.04006 614-75-5 11970 C05852 HMDB00669 2-hydroxystearate Lipid Fatty Acid, Monohydroxy 17945 LC/MS Neg 1239 5695 299.25917 629-22-1 69417 C03045 2-isopropylmalate Xenobiotics Food Component/Plant 15667 LC/MS Polar 100000409 2605 175.06119 3237-44-3 77 C02504 HMDB00402 2-keto-3-deoxy-gluconate Xenobiotics Food Component/Plant 48141 LC/MS Polar 100005946 1900 177.04046 17510-99-5 161227 HMDB01353 2-linoleoylglycerol (18:2) Lipid Monoacylglycerol 32506 LC/MS Neg 100000987 6250 279.23293 3443-82-1 5365676 HMDB11538 2-methylcitrate/homocitrate Energy TCA Cycle 52282 LC/MS Neg 100008929 575 205.03538 2-methylmalonylcarnitine (C4-DC) Lipid Fatty Acid Synthesis 35482 LC/MS Pos Early 100001596 2440 262.12852 149181-64-6 53481628 HMDB13133 2-methylserine Amino Acid Glycine, Serine and Threonine Metabolism 53229 LC/MS Pos Early 100009246 1652 120.06552 94309 2-oleoylglycerol (18:1) Lipid Monoacylglycerol 21232 LC/MS Neg 100000943 6500 281.24858 3443-84-3 5319879 2-oxindole-3-acetate Xenobiotics Food Component/Plant 40479 LC/MS Pos Early 100003109 2378 192.06552 2971-31-5 3080590 2-oxoarginine* Amino Acid Urea cycle; Arginine and Proline Metabolism 55072 LC/MS Pos Early 100002784 1760 174.08732 10/4/3715 558 C03771 HMDB04225 2-palmitoylglycerol (16:0) Lipid Monoacylglycerol 33419 LC/MS Neg 100001048 6400 255.23293 23470-00-0 123409 HMDB11533 2-piperidinone Xenobiotics Food Component/Plant 43400 LC/MS Pos Early 100004295 1675 100.07569 675-20-7 12665 3-(2-hydroxyphenyl)propionate Xenobiotics Benzoate Metabolism 35634 LC/MS Neg 100001623 2530 165.05571 495-78-3 873 C01198 HMDB33752 3-(3-hydroxyphenyl)propionate Amino Acid Phenylalanine and Tyrosine Metabolism 35635 LC/MS Neg 100001624 1980 165.05571 621-54-5 91 C11457 HMDB00375 3-(3-hydroxyphenyl)propionate sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 45415 LC/MS Neg 100005391 1294 245.01253 86321-32-6 187488 3-(4-hydroxyphenyl)lactate Amino Acid Phenylalanine and Tyrosine Metabolism 32197 LC/MS Polar 240 1390.6 181.05063 6482-98-0 9378 C03672 HMDB00755 3-(4-hydroxyphenyl)propionate Amino Acid Phenylalanine and Tyrosine Metabolism 39587 LC/MS Neg 100002914 1670 165.05571 501-97-3 10394 C01744 HMDB02199 3,4-dihydroxybenzoate Xenobiotics Benzoate Metabolism 18292 LC/MS Neg 100000440 729 153.01933 99-50-3 72 C00230 HMDB01856 3,4-dihydroxyphenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism 18296 LC/MS Neg 100000449 1040 123.04515 102-32-9 547 C01161 HMDB01336 3,7-dimethylurate Xenobiotics Xanthine Metabolism 34399 LC/MS Neg 100001398 1418.2 195.05236 13087-49-5 83126 C16360 HMDB01982 3-aminoisobutyrate Nucleotide Pyrimidine Metabolism, Thymine containing 1566 LC/MS Pos Early 1114 2215 104.07061 10569-72-9;214139-20-5 64956 C05145 HMDB03911 3beta-hydroxy-5-cholestenoate Lipid Sterol 54805 LC/MS Neg 100006370 5398 415.32177 6561-58-6 3b-hydroxy-5-cholenoic acid Lipid Secondary Bile Acid Metabolism 43507 LC/MS Neg 100004182 5205 373.27482 5255-17-4 92997 HMDB00308 3-carboxy-4-methyl-5-propyl-2-furanpropanoate (CMPF) Lipid Fatty Acid, Dicarboxylate 31787 LC/MS Neg 100001178 2840 239.09249 86879-39-2 123979 HMDB61112 3-carboxyadipate Lipid Fatty Acid, Dicarboxylate 54723 LC/MS Neg 100009325 571 189.04046 923-42-2 222467 3-dehydrocholate Lipid Secondary Bile Acid Metabolism 43835 LC/MS Neg 100001062 5050 405.26464 2304-89-4 159655 HMDB00502 3-hydroxy-2-ethylpropionate Amino Acid Leucine, Isoleucine and Valine Metabolism 32397 LC/MS Neg 100001170 975 117.05571 4374-62-3 188979 HMDB00396 3-hydroxy-3-methylglutarate Lipid Mevalonate Metabolism 531 LC/MS Polar 112 2700 161.04555 503-49-1 1662 C03761 HMDB00355 3-hydroxybutyrate (BHBA) Lipid Ketone Bodies 542 LC/MS Polar 254 1443.3 103.04007 625-72-9 441 C01089 HMDB00357 3-hydroxydecanoate Lipid Fatty Acid, Monohydroxy 22053 LC/MS Neg 100000997 4634.7 187.13396 5561-87-5 26612 HMDB02203 3-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 53230 LC/MS Neg 100006367 1725 131.07136 10191-24-9 151492 3-hydroxyhippurate Xenobiotics Benzoate Metabolism 39600 LC/MS Neg 100002122 1687 194.04588 1637-75-8 450268 HMDB06116 3-hydroxyisobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 1549 LC/MS Polar 111 1619 103.04007 2068-83-9 87 C06001 HMDB00336 3-hydroxylaurate Lipid Fatty Acid, Monohydroxy 32457 LC/MS Neg 100001112 5175 215.16526 53941-38-1 94216 HMDB00387 3-hydroxymyristate Lipid Fatty Acid, Monohydroxy 21158 LC/MS Neg 100000882 5335 243.19656 3422-31-9 16064 3-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 22001 LC/MS Neg 100000773 3446 159.10266 88930-08-9 26613 HMDB01954 3-hydroxypalmitate Lipid Fatty Acid, Monohydroxy 27503 LC/MS Neg 100000983 5476 271.22786 928-17-6 301590 HMDB10734 3-hydroxyphenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism 1413 LC/MS Polar 114 1220 151.04007 621-37-4 12122 C05593 HMDB00440 3-hydroxyphenylacetate sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 52921 LC/MS Neg 100006634 969 230.99688 3-hydroxysebacate Lipid Fatty Acid, Monohydroxy 31943 LC/MS Neg 100001145 1282 217.10814 73141-46-5 3017884 HMDB00350 3-hydroxystearate Lipid Fatty Acid, Monohydroxy 52938 LC/MS Neg 100008933 5674 299.25917 45261-96-9 5282907 3-hydroxysuberate Lipid Fatty Acid, Monohydroxy 31936 LC/MS Neg 100001143 644 189.07684 73141-47-6 22328017 HMDB00325 3-indoxyl sulfate Amino Acid Tryptophan Metabolism 27672 LC/MS Neg 100000467 2222.2 212.0023 2642-37-7 10258 HMDB00682 3-ketosphinganine Lipid Sphingolipid Metabolism 34381 LC/MS Pos Late 100001436 1400 300.28971 18944-28-0 631 C02934 HMDB01480 3-methyl-2-oxobutyrate Amino Acid Leucine, Isoleucine and Valine Metabolism 44526 LC/MS Polar 100000936 911 115.04006 3715-29-5 49 C00141 HMDB00019 3-methyl-2-oxovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 15676 LC/MS Neg 100000036 2064.2 129.05572 1460-34-0;51829-07-3 47 C00671 HMDB03736 3-methyladipate Lipid Fatty Acid, Dicarboxylate 36749 LC/MS Polar 100001765 2865 159.06628 1/3/3058 12292 HMDB00555 3-methylglutaconate Amino Acid Leucine, Isoleucine and Valine Metabolism 38667 LC/MS Polar 100002458 2579.6 143.03498 5746-90-7 1551553 HMDB00522 3-methylglutarate/2-methylglutarate Lipid Fatty Acid, Dicarboxylate 54676 LC/MS Polar 100010834 2832 145.05063 3-methylglutarylcarnitine (2) Amino Acid Leucine, Isoleucine and Valine Metabolism 46548 LC/MS Pos Early 100005850 2675 290.15982 128145 HMDB00552 3-methylhistidine Amino Acid Histidine Metabolism 15677 LC/MS Pos Early 100000042 2670 170.09241 368-16-1 64969 C01152 HMDB00479 3-methylxanthine Xenobiotics Xanthine Metabolism 32445 LC/MS Pos Early 100001108 1415 167.05636 1076-22-8 70639 C16357 HMDB01886 3-phenylpropionate (hydrocinnamate) Amino Acid Phenylalanine and Tyrosine Metabolism 15749 LC/MS Neg 100000010 2860 149.0608 501-52-0 107 C05629 HMDB00764 3-sulfo-L-alanine Amino Acid Alanine and Aspartate Metabolism 47089 LC/MS Pos Early 382 570 170.01178 498-40-8 72886 C00506 HMDB02757 3-ureidopropionate Nucleotide Pyrimidine Metabolism, Uracil containing 3155 LC/MS Pos Early 1053 875 133.06077 462-88-4 111 C02642 HMDB00026 4-acetamidobutanoate Amino Acid Polyamine Metabolism 1558 LC/MS Pos Early 1113 1350 146.08117 3025-96-5 18189 C02946 HMDB03681 4-cholesten-3-one Lipid Sterol 38125 LC/MS Pos Late 100002227 2520 385.3465 601-57-0 91477 C00599 HMDB00921 4-guanidinobutanoate Amino Acid Guanidino and Acetamido Metabolism 15681 LC/MS Pos Early 100000096 2320 146.09241 463-003;463-00-3 500 C01035 HMDB03464 4-hydroxybenzoate Xenobiotics Benzoate Metabolism 21133 LC/MS Neg 100000862 820 137.02441 99-96-7 135 C00156 HMDB00500 4-hydroxycinnamate Amino Acid Phenylalanine and Tyrosine Metabolism 36770 LC/MS Neg 100001675 1457 163.04006 501-98-4 637542 C00811 HMDB02035 4-hydroxycyclohexylcarboxylic acid Xenobiotics Food Component/Plant 43516 LC/MS Pos Early 100004250 2005 127.07536 17419-81-7 151138 C04404 HMDB01988 4-hydroxyhippurate Xenobiotics Benzoate Metabolism 35527 LC/MS Neg 100001423 1475 194.04588 2482-25-9 151012 HMDB13678 4-hydroxyphenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism 541 LC/MS Neg 144 1361.1 151.04007 156-38-7 127 C00642 HMDB00020 4-hydroxyphenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism 1669 LC/MS Neg 1141 1690.1 179.03498 156-39-8 979 C01179 HMDB00707 4-imidazoleacetate Amino Acid Histidine Metabolism 32349 LC/MS Pos Early 100001207 2055 127.05021 645-65-8 96215 C02835 HMDB02024 4-methyl-2-oxopentanoate Amino Acid Leucine, Isoleucine and Valine Metabolism 22116 LC/MS Neg 100000551 2170 129.05571 816-66-0 70 C00233 HMDB00695 4-methylcatechol sulfate Xenobiotics Benzoate Metabolism 46146 LC/MS Neg 100004111 2665 203.00196 4-methylthio-2-oxobutanoate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 40732 LC/MS Neg 100003712 1635 147.01213 583-92-6 473 C01180 HMDB01553 4-ureidobutyrate Nucleotide Pyrimidine Metabolism, Uracil containing 22118 LC/MS Polar 100000718 2217.5 145.06186 10/1/2609 1571307 5-(2-Hydroxyethyl)-4-methylthiazole Cofactors and Vitamins Thiamine Metabolism 27673 LC/MS Pos Early 100000098 2310 144.04777 137-00-8 1136 C04294 5-acetylamino-6-amino-3-methyluracil Xenobiotics Xanthine Metabolism 34424 LC/MS Polar 100001403 1710 197.06801 1196153-01-1 88299 C16366 HMDB04400 5alpha-androstan-3alpha,17alpha-diol disulfate Lipid Steroid 37182 LC/MS Neg 100002007 4547 225.06965 5alpha-androstan-3alpha,17beta-diol disulfate Lipid Steroid 37184 LC/MS Neg 100002017 4275 225.06965 5alpha-androstan-3alpha,17beta-diol monosulfate (1) Lipid Steroid 37186 LC/MS Neg 100002018 4925 371.18976 5alpha-androstan-3beta,17alpha-diol disulfate Lipid Steroid 37187 LC/MS Neg 100002021 4215 225.06965 5alpha-androstan-3beta,17alpha-diol monosulfate (1) Lipid Steroid 37188 LC/MS Neg 100002022 4806 371.18976 5alpha-androstan-3beta,17beta-diol disulfate Lipid Steroid 37190 LC/MS Neg 100001987 3880 225.06965 571-20-0 242332 C12525 HMDB00493 5alpha-androstan-3beta,17beta-diol monosulfate (1) Lipid Steroid 37191 LC/MS Neg 100002023 4635 371.18976 5alpha-androstan-3beta,17beta-diol monosulfate (2) Lipid Steroid 37192 LC/MS Neg 100002024 4685 371.18976 5alpha-pregnan-3(alpha or beta),20beta-diol disulfate Lipid Steroid 46172 LC/MS Neg 100002015 4310 239.0853 5127902 5alpha-pregnan-3beta,20alpha-diol disulfate Lipid Steroid 37198 LC/MS Neg 100001988 3962 239.0853 5alpha-pregnan-3beta,20alpha-diol monosulfate (1) Lipid Steroid 37199 LC/MS Neg 100002013 4928 399.22106 5alpha-pregnan-3beta,20alpha-diol monosulfate (2) Lipid Steroid 37200 LC/MS Neg 100002014 5060 399.22106 5alpha-pregnan-3beta,20beta-diol monosulfate (1) Lipid Steroid 37196 LC/MS Neg 100002009 5180 399.22106 5-aminovalerate Amino Acid Lysine Metabolism 18319 LC/MS Pos Early 100000454 2220 118.08626 660-88-8 138 C00431 HMDB03355 5-dodecenoate (12:1n7) Lipid Medium Chain Fatty Acid 33968 LC/MS Neg 100001232 5224 197.1547 2430-94-6 5312378 HMDB00529 5-hydroxy-2-indolecarboxylic acid Xenobiotics Food Component/Plant 21032 LC/MS Neg 100000906 1270 176.03531 21598-06-1 88958 5-hydroxyhexanoate Lipid Fatty Acid, Monohydroxy 31938 LC/MS Neg 100001148 1267 131.07136 44843-89-2 170748 HMDB00525 5-hydroxylysine Amino Acid Lysine Metabolism 15685 LC/MS Pos Early 100000054 2790 163.10772 13204-98-3 1029 C16741 HMDB00450 5-methyluridine (ribothymidine) Nucleotide Pyrimidine Metabolism, Uracil containing 35136 LC/MS Neg 100001446 1778.1 257.07791 1463-10-1 445408 HMDB00884 5-oxoproline Amino Acid Glutathione Metabolism 1494 LC/MS Neg 1021 738.5 128.03531 98-79-3 7405 C01879 HMDB00267 6-hydroxynicotinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 27680 LC/MS Polar 100000809 2000 138.01966 5006-66-6 72924 C01020 HMDB02658 6-oxolithocholate Lipid Secondary Bile Acid Metabolism 46336 LC/MS Neg 100001068 5033 389.26973 2393-61-5 164960 6-oxopiperidine-2-carboxylate Amino Acid Lysine Metabolism 43231 LC/MS Neg 100004499 964.5 142.05096 34622-39-4 3014237 7,12-diketolithocholate Lipid Secondary Bile Acid Metabolism 31906 LC/MS Neg 100001070 4215 403.24899 517-33-9 3080560 7-ketodeoxycholate Lipid Secondary Bile Acid Metabolism 31904 LC/MS Neg 100001063 4821 405.26464 911-40-0 188292 HMDB00391 7-ketolithocholate Lipid Secondary Bile Acid Metabolism 43830 LC/MS Neg 100001069 5082 389.26973 4651-67-6 444262 HMDB00467 7-methylguanine Nucleotide Purine Metabolism, Guanine containing 35114 LC/MS Pos Early 100001456 2175 166.07234 578-76-7 11361 C02242 HMDB00897 7-methylurate Xenobiotics Xanthine Metabolism 39598 LC/MS Neg 100002241 1138 181.03671 612-37-3 69160 8-hydroxyguanine Nucleotide Purine Metabolism, Guanine containing 38672 LC/MS Pos Early 100002744 951 168.0516 5614-64-2 65154 C20155 HMDB02032 8-hydroxyoctanoate Lipid Fatty Acid, Monohydroxy 21239 LC/MS Neg 100000956 2300.4 159.10266 764-89-6 69820 9,10-DiHOME Lipid Fatty Acid, Dihydroxy 38399 LC/MS Neg 179 5180 313.23843 263399-34-4 9966640 C14828 HMDB04704 acesulfame Xenobiotics Food Component/Plant 48569 LC/MS Neg 100006203 1581 161.98665 55589-62-3 acetylcarnitine (C2) Lipid Fatty Acid Metabolism(Acyl Carnitine) 32198 LC/MS Pos Early 100000802 2282 204.12304 5080-50-2 1 C02571 HMDB00201 acisoga Amino Acid Polyamine Metabolism 43258 LC/MS Pos Early 100004541 1813 185.12846 106692-36-8 129397 aconitate [cis or trans] Energy TCA Cycle 46173 LC/MS Neg 100001359 580 173.00916 C00417 HMDB00072 adenine Nucleotide Purine Metabolism, Adenine containing 554 LC/MS Pos Early 880 2221 136.06178 73-24-5 190 C00147 HMDB00034 adenosine Nucleotide Purine Metabolism, Adenine containing 555 LC/MS Pos Early 798 2169 268.10404 58-61-7 60961 C00212 HMDB00050 adipate Lipid Fatty Acid, Dicarboxylate 21134 LC/MS Polar 100000863 3000 145.05063 124-04-9 196 C06104 HMDB00448 adrenate (22:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32980 LC/MS Neg 100001193 5678 331.26425 2091-25-0 5497181 C16527 HMDB02226 agmatine Amino Acid Polyamine Metabolism 15496 LC/MS Pos Early 100000103 3057 131.12913 2482-00-0 199 C00179 HMDB01432 alanine Amino Acid Alanine and Aspartate Metabolism 1126 LC/MS Pos Early 811 1700 90.05496 56-41-7 5950 C00041 HMDB00161 alanylleucine Peptide Dipeptide 37093 LC/MS Pos Early 100001890 3055 203.13902 1638-60-4 259583 HMDB28691 allantoin Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1107 LC/MS Polar 1002 1672 157.03671 97-59-6 204 C02350 HMDB00462 allo-threonine Amino Acid Glycine, Serine and Threonine Metabolism 15142 LC/MS Polar 100000272 2511.1 118.05096 28954-12-3 99289 C05519 HMDB04041 alpha-CEHC sulfate Cofactors and Vitamins Tocopherol Metabolism 47666 LC/MS Neg 100005972 3090 357.10134 alpha-hydroxyisocaproate Amino Acid Leucine, Isoleucine and Valine Metabolism 22132 LC/MS Neg 100000706 1840 131.07136 10303-64-7 83697 C03264 HMDB00746 alpha-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 46537 LC/MS Polar 100001300 1052 117.05571 600-37-3 99823 HMDB00407 alpha-ketoglutarate Energy TCA Cycle 528 LC/MS Polar 93 2700 145.01425 305-72-6;328-50-7;22202-68-2 51 C00026 HMDB00208 alpha-tocopherol Cofactors and Vitamins Tocopherol Metabolism 1561 LC/MS Pos Late 1105 2522 430.37818 59-02-9;10191-41-0 14985 C02477 HMDB01893 alpha-tocopherol acetate Cofactors and Vitamins Tocopherol Metabolism 38288 LC/MS Pos Late 100002328 2702 490.42548 7695-31-2 2117 C13202 HMDB34227 alpha-tocotrienol Cofactors and Vitamins Tocopherol Metabolism 37502 LC/MS Pos Late 100001979 1986 424.3336 58864-81-6 5282347 C14153 HMDB06327 adenosine 5'-monophosphate (AMP) Nucleotide Purine Metabolism, Adenine containing 32342 LC/MS Pos Early 209 1013 348.07037 149022-20-8 6083 C00020 HMDB00045 androstenediol (3alpha, 17alpha) monsulfate (2) Lipid Steroid 37207 LC/MS Neg 100002026 4712 369.17411 androstenediol (3beta,17beta) disulfate (1) Lipid Steroid 37202 LC/MS Neg 100001992 3740 224.06182 10634 C04295 HMDB03818 androstenediol (3beta,17beta) disulfate (2) Lipid Steroid 37203 LC/MS Neg 100001994 4065 224.0624 10634 C04295 HMDB03818 androstenediol (3beta,17beta) monosulfate (1) Lipid Steroid 37211 LC/MS Neg 100002028 4500 369.17411 521-17-5 HMDB03818 androstenediol (3beta,17beta) monosulfate (2) Lipid Steroid 37210 LC/MS Neg 100002029 4500 369.17411 androsterone sulfate Lipid Steroid 31591 LC/MS Neg 100001073 5022 369.17411 2479-86-9 159663 HMDB02759 anserine Peptide Dipeptide Derivative 15747 LC/MS Pos Early 100000044 2924 241.12952 10030-52-1 112072 C01262 HMDB00194 apigenin Xenobiotics Food Component/Plant 21189 LC/MS Neg 100000935 3845.4 269.04554 520-36-5 5280443 C01477 HMDB02124 arabinose Carbohydrate Pentose Metabolism 575 LC/MS Polar 828 1804.5 195.05103 28697-53-2 66308 C00216 HMDB00646 arabitol/xylitol Carbohydrate Pentose Metabolism 48885 LC/MS Polar 100006430 1932.4 151.0612 arabonate/xylonate Carbohydrate Pentose Metabolism 48255 LC/MS Polar 100006115 2664.6 165.04046 arachidate (20:0) Lipid Long Chain Fatty Acid 1118 LC/MS Neg 893 6295 311.29555 506-30-9 10467 C06425 HMDB02212 arachidonate (20:4n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1110 LC/MS Neg 229 5535 303.23295 506-32-1 444899 C00219 HMDB01043 arachidoylcarnitine (C20)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 57513 LC/MS Pos Late 100015833 1512 456.40474 HMDB06460 argininate* Amino Acid Urea cycle; Arginine and Proline Metabolism 57461 LC/MS Pos Early 100002769 2150 176.10297 157-07-3 160437 HMDB03148 arginine Amino Acid Urea cycle; Arginine and Proline Metabolism 1638 LC/MS Pos Early 231 2825 175.11896 1119-34-2 232 C00062 HMDB00517 asparagine Amino Acid Alanine and Aspartate Metabolism 512 LC/MS Pos Early 917 1225 133.06077 70-47-3 6267 C00152 HMDB00168 aspartate Amino Acid Alanine and Aspartate Metabolism 443 LC/MS Pos Early 234 1165 134.04479 56-84-8 5960 C00049 HMDB00191 azelate (nonanedioate) Lipid Fatty Acid, Dicarboxylate 18362 LC/MS Neg 2029 1276 187.09758 123-99-9 2266 C08261 HMDB00784 behenoyl ethanolamide (22:0)* Lipid Endocannabinoid 57534 LC/MS Pos Late 100015854 2164 384.38361 3023585 behenoyl sphingomyelin (d18:1/22:0)* Lipid Sphingolipid Metabolism 48492 LC/MS Pos Late 100006294 3083 787.66876 behenoylcarnitine (C22)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 57514 LC/MS Pos Late 100015832 1561 484.43604 benzoate Xenobiotics Benzoate Metabolism 15778 LC/MS Neg 100000008 1750 121.0295 65-85-0 243 C00180 HMDB01870 beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 55 LC/MS Pos Early 244 1905 90.05496 56-41-7;107-95-9 239 C00099 HMDB00056 beta-guanidinopropanoate Xenobiotics Food Component/Plant 35101 LC/MS Pos Early 100001411 2145 132.07676 353-09-3 67701 C03065 HMDB13222 beta-hydroxyisovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 12129 LC/MS Polar 1442 1149.8 117.05572 625-08-1 69362 HMDB00754 betaine Amino Acid Glycine, Serine and Threonine Metabolism 3141 LC/MS Pos Early 799 1064 118.08626 107-43-7 247 C00719 HMDB00043 beta-sitosterol Lipid Sterol 27414 LC/MS Pos Late 100001033 3054 397.38289 83-46-5 222284 C01753 HMDB00852 bilirubin (Z,Z) Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 43807 LC/MS Pos Late 1090 1840 585.27076 635-65-4 5280352 C00486 HMDB00054 bilirubin (E,E)* Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 32586 LC/MS Pos Late 100001950 1045 585.27076 114-25-0 5315454 bilirubin (E,Z or Z,E)* Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 47886 LC/MS Pos Late 100001951 1270 585.27076 5799469 biliverdin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 2137 LC/MS Pos Late 250 1016 583.25512 55482-27-4;55482-27-4 5353439 C00500 HMDB01008 biotin Cofactors and Vitamins Biotin Metabolism 568 LC/MS Pos Early 251 2253 245.09545 58-85-5 171548 C00120 HMDB00030 butyrylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31850 LC/MS Neg 100001151 1470 144.06661 20208-73-5 88412 HMDB00808 cadaverine Amino Acid Lysine Metabolism 15308 LC/MS Pos Early 100000110 3036 103.12298 462-94-2;1476-39-7 273 C01672 HMDB02322 caffeate Xenobiotics Food Component/Plant 21177 LC/MS Neg 100000914 1165 179.03498 331-39-5 689043 C01197 HMDB01964 caffeic acid sulfate Xenobiotics Xanthine Metabolism 53254 LC/MS Neg 100009337 870 258.99179 HMDB41708 caffeine Xenobiotics Xanthine Metabolism 569 LC/MS Pos Early 849 2106 195.08766 58-08-2 2519 C07481 HMDB01847 campesterol Lipid Sterol 33997 LC/MS Pos Late 100001269 2873 383.36724 474-62-4 173183 C01789 HMDB02869 caprate (10:0) Lipid Medium Chain Fatty Acid 1642 LC/MS Neg 888 5090.7 171.13905 112-37-8 2969 C01571 HMDB00511 caproate (6:0) Lipid Medium Chain Fatty Acid 32489 LC/MS Neg 926 2713.7 115.07645 142-62-1 8892 C01585 HMDB00535 caprylate (8:0) Lipid Medium Chain Fatty Acid 32492 LC/MS Neg 932 4362 143.10775 124-07-2 379 C06423 HMDB00482 carboxyethyl-GABA Amino Acid Glutamate Metabolism 40007 LC/MS Pos Early 100003260 2085 176.09174 3/2/4386 2572 HMDB02201 carboxyibuprofen Xenobiotics Drug 43333 LC/MS Neg 100004171 1920 235.09758 15935-54-3 10444113 carnitine Lipid Carnitine Metabolism 15500 LC/MS Pos Early 100000007 1978 162.11247 461-05-2 10917 C00318 HMDB00062 carnosine Peptide Dipeptide Derivative 1768 LC/MS Pos Early 249 2942 227.11387 305-84-0 439224 C00386 HMDB00033 catechol sulfate Xenobiotics Benzoate Metabolism 35320 LC/MS Neg 100001605 1906 188.98631 4918-96-1 3083879 C00090 HMDB59724 ceramide (d16:1/24:1, d18:1/22:1)* Lipid Ceramides 57437 LC/MS Pos Late 100015727 3850 620.59763 ceramide (d18:1/14:0, d16:1/16:0)* Lipid Ceramides 57432 LC/MS Pos Late 100015735 2477 510.48808 ceramide (d18:1/17:0, d17:1/18:0)* Lipid Ceramides 57434 LC/MS Pos Late 100015737 3055 552.53505 ceramide (d18:1/20:0, d16:1/22:0, d20:1/18:0)* Lipid Ceramides 57440 LC/MS Pos Late 100015755 3920 594.58199 ceramide (d18:2/24:1, d18:1/24:2)* Lipid Ceramides 57443 LC/MS Pos Late 100015744 3858 646.6133 cerotoylcarnitine (C26)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 57516 LC/MS Pos Late 100015835 1649 540.49864 HMDB06347 C-glycosyltryptophan Amino Acid Tryptophan Metabolism 48782 LC/MS Polar 100006379 2866 365.13542 180509-18-6 10981970 chenodeoxycholate Lipid Primary Bile Acid Metabolism 1563 LC/MS Neg 1123 5264 391.28538 474-24-9;474-25-9 10133 C02528 HMDB00518 chiro-inositol Lipid Inositol Metabolism 37112 LC/MS Polar 100001859 3191.2 225.06159 643-12-9 C19891 HMDB34220 cholate Lipid Primary Bile Acid Metabolism 22842 LC/MS Neg 136 5165 407.28029 81-25-4 221493 C00695 HMDB00619 cholate sulfate Lipid Primary Bile Acid Metabolism 52973 LC/MS Neg 100006637 4557 243.11491 cholesterol Lipid Sterol 63 LC/MS Pos Late 266 2707 369.35159 57-88-5 11025495 C00187 HMDB00067 choline Lipid Phospholipid Metabolism 15506 LC/MS Pos Early 1256 1961 104.10699 67-48-1 305 C00114 HMDB00097 cinnamate Xenobiotics Food Component/Plant 12115 LC/MS Neg 1259 2878 147.04515 140-10-3 444539 C00423 HMDB00930 citrate Energy TCA Cycle 1564 LC/MS Neg 1124 582 191.01973 77-92-9 311 C00158 HMDB00094 citrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 2132 LC/MS Pos Early 391 1520 176.10297 372-75-8 9750 C00327 HMDB00904 coprostanol Lipid Sterol 45986 LC/MS Pos Late 100005346 2850 371.36724 360-68-9 cortolone Lipid Steroid 40040 LC/MS Neg 100002549 5059 365.23334 516-42-7 160499 C05481 HMDB03128 creatine Amino Acid Creatine Metabolism 27718 LC/MS Pos Early 1221 1947 132.07676 57-00-1 586 C00300 HMDB00064 creatinine Amino Acid Creatine Metabolism 513 LC/MS Pos Early 275 2055 114.06619 60-27-5 588 C00791 HMDB00562 cryptochlorogenic acid Xenobiotics Food Component/Plant 41924 LC/MS Neg 100003802 2087 353.0878 905-99-7 5315599 cysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1868 LC/MS Pos Early 800 1488 122.02703 52-90-4;56-89-3 5862 C00097 HMDB00574 cysteine s-sulfate Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 22176 LC/MS Polar 100000808 2273 199.96928 1637-71-4 115015 C05824 HMDB00731 cysteine sulfinic acid Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 37443 LC/MS Pos Early 100002113 597 154.01686 207121-48-0 109 C00606 HMDB00996 cysteinylglycine Amino Acid Glutathione Metabolism 35637 LC/MS Pos Early 278 2132 179.0485 19246-18-5 439498 C01419 HMDB00078 cystine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 56 LC/MS Pos Early 279 2000 241.03113 56-89-3 67678 C00491 HMDB00192 cytidine Nucleotide Pyrimidine Metabolism, Cytidine containing 514 LC/MS Pos Early 827 2124 244.0928 65-46-3 6175 C00475 HMDB00089 cytidine 2',3'-cyclic monophosphate Nucleotide Pyrimidine Metabolism, Cytidine containing 37465 LC/MS Pos Early 73 769 306.04857 15718-51-1 417654 C02354 HMDB11691 cytosine Nucleotide Pyrimidine Metabolism, Cytidine containing 573 LC/MS Pos Early 881 2060 112.05054 71-30-7 597 C00380 HMDB00630 daidzein Xenobiotics Food Component/Plant 32453 LC/MS Neg 100001219 3566 253.05063 486-66-8 5281708 C10208 HMDB03312 dehydroisoandrosterone sulfate (DHEA-S) Lipid Steroid 32425 LC/MS Neg 100000792 4745 367.15846 651-48-9 12594 C04555 HMDB01032 dehydrolithocholate Lipid Secondary Bile Acid Metabolism 31891 LC/MS Neg 100001067 5360 373.27482 1553-56-6 159623 HMDB00502 delta-tocopherol Cofactors and Vitamins Tocopherol Metabolism 33418 LC/MS Pos Late 100001216 2259 402.3492 119-13-1 92094 C14151 HMDB02902 deoxycarnitine Lipid Carnitine Metabolism 36747 LC/MS Pos Early 100001662 2052 146.11756 6249-56-5 134 C01181 HMDB01161 deoxycholate Lipid Secondary Bile Acid Metabolism 1114 LC/MS Neg 302 5294 391.28538 83-44-3 222528 C04483 HMDB00626 deoxycholic acid sulfate Lipid Secondary Bile Acid Metabolism 52969 LC/MS Neg 100006638 4880 235.11746 diacylglycerol (12:0/18:1, 14:0/16:1, 16:0/14:1) [2]* Lipid Diacylglycerol 55001 LC/MS Pos Late 100010959 2716 556.49356 diacylglycerol (14:0/18:1, 16:0/16:1) [1]* Lipid Diacylglycerol 54953 LC/MS Pos Late 100010934 3057 584.52486 diacylglycerol (16:1/18:2 [2], 16:0/18:3 [1])* Lipid Diacylglycerol 54966 LC/MS Pos Late 100010940 2733 608.52486 diaminopimelate Xenobiotics Food Component/Plant 15130 LC/MS Pos Early 100000115 2569 191.10264 1476-39-7;2577-62-0 439283 C00666 HMDB01370 digalacturonic acid Xenobiotics Food Component/Plant 21046 LC/MS Neg 100000934 603.5 369.06746 5894-59-7 6857565 C02273 HMDB39721 diglycerol Xenobiotics Chemical 40700 LC/MS Pos Early 100003700 818 167.0914 627-82-7 42953 dihomo-linoleate (20:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 17805 LC/MS Neg 1231 5730 307.26425 2091-39-6 6439848 C16525 HMDB05060 dihomo-linolenate (20:3n3 or n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 35718 LC/MS Neg 100001739 5596 305.2486 17046-59-2 5280581 C03242 HMDB02925 dihydrocaffeate Amino Acid Phenylalanine and Tyrosine Metabolism 38273 LC/MS Neg 100002451 1430 181.05063 1078-61-1 348154 C10447 HMDB00423 dihydroferulic acid Xenobiotics Food Component/Plant 40481 LC/MS Neg 100003432 1928 195.06628 1135-23-5 14340 dihydroorotate Nucleotide Pyrimidine Metabolism, Orotate containing 601 LC/MS Polar 923 1910 157.02548 155-54-4 648 C00337 HMDB03349 dimethylarginine (SDMA + ADMA) Amino Acid Urea cycle; Arginine and Proline Metabolism 36808 LC/MS Pos Early 100001810 2850 203.15026 102783-24-4 123831 C03626 HMDB01539 dimethylglycine Amino Acid Glycine, Serine and Threonine Metabolism 5086 LC/MS Pos Early 806 1104 104.07061 1118-68-9 673 C01026 HMDB00092 dimethylmalonic acid Lipid Fatty Acid, Dicarboxylate 42978 LC/MS Polar 100004251 2702 131.03498 595-46-0 11686 HMDB02001 docosadienoate (22:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32415 LC/MS Neg 100001182 6034 335.29555 7370-49-2 5282807 C16533 HMDB61714 docosahexaenoate (DHA; 22:6n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 44675 LC/MS Neg 100000665 5525 327.23295 6217-54-5 445580 C06429 HMDB02183 docosapentaenoate (n3 DPA; 22:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 32504 LC/MS Neg 100001181 5571 329.2486 2234-74-4 6441454 C16513 HMDB01976 docosapentaenoate (n6 DPA; 22:5n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 37478 LC/MS Neg 100001580 5624.5 329.2486 25182-74-5 6441454 C16513 HMDB01976 dodecanedioate Lipid Fatty Acid, Dicarboxylate 32388 LC/MS Neg 100001102 2990 229.14453 693-23-2 12736 C02678 HMDB00623 D-urobilin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 40084 LC/MS Pos Late 100002569 935 589.30207 3947-38-4 6276321 C05795 HMDB04161 ectoine Xenobiotics Chemical 35651 LC/MS Pos Early 100001635 1980 143.08151 96702-03-3 126041 C06231 eicosapentaenoate (EPA; 20:5n3) Lipid Polyunsaturated Fatty Acid (n3 and n6) 18467 LC/MS Neg 2050 5450 301.2173 10-2005-9;10417-94-4 446284 C06428 HMDB01999 eicosenoate (20:1) Lipid Long Chain Fatty Acid 33587 LC/MS Neg 100001335 5950 309.2799 5282768 HMDB02231 eicosenoylcarnitine (C20:1)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 57519 LC/MS Pos Late 100015838 1484 454.38909 enterodiol Xenobiotics Food Component/Plant 39630 LC/MS Neg 100003072 4327 301.14453 80226-00-2 123725 enterolactone Xenobiotics Food Component/Plant 39626 LC/MS Neg 100003070 4515 297.11323 78473-71-9 10685477 epiandrosterone sulfate Lipid Steroid 33973 LC/MS Neg 100001287 4855 369.17411 22229-22-7 C07635 HMDB00365 ergosterol Lipid Sterol 27553 LC/MS Pos Late 100001020 2420 379.33594 57-87-4 444679 C01694 HMDB00878 erucate (22:1n9) Lipid Long Chain Fatty Acid 1552 LC/MS Neg 1087 6355.6 337.3112 112-86-7 5281116 C08316 HMDB02068 erythritol Xenobiotics Food Component/Plant 20699 LC/MS Polar 100000846 1491 167.05611 149-32-6 222285 C00503 HMDB02994 erythronate* Carbohydrate Aminosugar Metabolism 42420 LC/MS Polar 100001320 2186 135.02989 88759-55-1 2781043 HMDB00613 erythrose Xenobiotics Food Component/Plant 27722 LC/MS Neg 100001042 780 119.03498 583-50-6 94176 C01796 HMDB02649 ethylmalonate Amino Acid Leucine, Isoleucine and Valine Metabolism 15765 LC/MS Polar 2054 2785 131.03498 601-75-2 11756 HMDB00622 ferulate Xenobiotics Food Component/Plant 35630 LC/MS Neg 100001542 1755 193.05063 537-98-4 445858 C01494 HMDB00954 flavin mononucleotide (FMN) Cofactors and Vitamins Riboflavin Metabolism 15797 LC/MS Neg 100000251 2390 455.09733 130-40-5 710 C00061 HMDB01520 formiminoglutamate Amino Acid Histidine Metabolism 43493 LC/MS Pos Early 100002500 1880 175.07134 816-90-0 439233 C00439 fructose Carbohydrate Fructose, Mannose and Galactose Metabolism 48195 LC/MS Polar 878 2022.2 225.06159 57-48-7 5984 C00095 HMDB00660 fucitol Xenobiotics Food Component/Plant 38313 LC/MS Neg 100002455 816.1 165.07684 13074-06-1 3429 fucose Carbohydrate Pentose Metabolism 15587 LC/MS Pos Early 918 750 164.0917 2438-80-4 19466 C01018 HMDB00174 fumarate Energy TCA Cycle 1643 LC/MS Polar 330 3084 115.00368 100-17-8 444972 C00122 HMDB00134 gabapentin Xenobiotics Drug 38686 LC/MS Neg 100002806 2407.4 170.11865 60142-96-3 3446;6919078 D00332 HMDB05015 galactitol (dulcitol) Carbohydrate Fructose, Mannose and Galactose Metabolism 1117 LC/MS Polar 1003 2309.7 181.07176 608-66-2 11850 C01697 HMDB00107 galactonate Carbohydrate Fructose, Mannose and Galactose Metabolism 27719 LC/MS Polar 100001026 3085 195.05102 299-28-5 128869 C00880 HMDB00565 galactosylglycerol* Lipid Glycerolipid Metabolism 57345 LC/MS Polar 100003064 2518 299.09837 16232-91-0 16048618 galacturonate Xenobiotics Food Component/Plant 20758 LC/MS Polar 100000873 3527.2 193.03537 91510-62-2 84740 C08348 HMDB02545 gamma-aminobutyrate (GABA) Amino Acid Glutamate Metabolism 1416 LC/MS Pos Early 141 2048 104.07061 56-12-2 119 C00334 HMDB00112 gamma-CEHC Cofactors and Vitamins Tocopherol Metabolism 44876 LC/MS Neg 100002094 3843 263.12888 178167-75-4 133098 HMDB01931 gamma-glutamylalanine Peptide Gamma-glutamyl Amino Acid 37063 LC/MS Pos Early 100001843 1986 219.09755 5875-41-2 440103 HMDB29142 gamma-glutamyl-alpha-lysine Peptide Gamma-glutamyl Amino Acid 55015 LC/MS Pos Early 100010901 2784 276.1554 65254 gamma-glutamyl-epsilon-lysine Peptide Gamma-glutamyl Amino Acid 33934 LC/MS Pos Early 100001262 2717 276.1554 17105-15-6 7015684;7015685 HMDB03869 gamma-glutamylglutamate Peptide Gamma-glutamyl Amino Acid 36738 LC/MS Pos Early 331 1775 277.10303 1116-22-9 92865 C05282 HMDB11737 gamma-glutamylglutamine Peptide Gamma-glutamyl Amino Acid 2730 LC/MS Pos Early 1140 1430 276.11902 10148-81-9 150914 C05283 HMDB11738 gamma-glutamylglycine Peptide Gamma-glutamyl Amino Acid 33949 LC/MS Pos Early 100001294 1535 205.0819 1948-29-4 165527 HMDB11667 gamma-glutamylhistidine Peptide Gamma-glutamyl Amino Acid 18245 LC/MS Pos Early 1235 2740 285.11935 37460-15-4 7017195 gamma-glutamylisoleucine* Peptide Gamma-glutamyl Amino Acid 34456 LC/MS Pos Early 100001485 2940 261.1445 14253342 HMDB11170 gamma-glutamylleucine Peptide Gamma-glutamyl Amino Acid 18369 LC/MS Pos Early 1268 2991 261.1445 2566-39-4 151023 HMDB11171 gamma-glutamylmethionine Peptide Gamma-glutamyl Amino Acid 44872 LC/MS Pos Early 100001313 2640 279.10092 17663-87-5 7009567 HMDB29155 gamma-glutamylphenylalanine Peptide Gamma-glutamyl Amino Acid 33422 LC/MS Neg 100000491 1825 293.11429 7432-24-8 111299 HMDB00594 gamma-glutamylthreonine Peptide Gamma-glutamyl Amino Acid 33364 LC/MS Pos Early 100001314 1750 249.10812 5652-48-2 HMDB29159 gamma-glutamyltyrosine Peptide Gamma-glutamyl Amino Acid 2734 LC/MS Neg 1102 1240 309.10921 7432-23-7 94340 HMDB11741 gamma-tocopherol/beta-tocopherol Cofactors and Vitamins Tocopherol Metabolism 52473 LC/MS Pos Late 100008998 2384 416.36427 gamma-tocotrienol Cofactors and Vitamins Tocopherol Metabolism 37501 LC/MS Pos Late 100001981 1918 410.3179 14101-61-2 5282349 C14155 HMDB12958 genistein Xenobiotics Food Component/Plant 32448 LC/MS Neg 100001221 3754 269.04554 446-72-0 5280961 C06563 HMDB03217 gentisate Amino Acid Phenylalanine and Tyrosine Metabolism 18280 LC/MS Polar 100000447 905 153.01933 490-79-9 3469 C00628 HMDB00152 gluconate Xenobiotics Food Component/Plant 587 LC/MS Polar 338 2922 195.05102 527-07-1 10690 C00257 HMDB00625 glucose Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 48152 LC/MS Polar 572 2342 225.06159 50-99-7 79025 C00031 HMDB00122 glucuronate Carbohydrate Aminosugar Metabolism 15443 LC/MS Polar 100000257 3233.3 193.03537 207300-70-7 444791 C00191 HMDB00127 glutamate Amino Acid Glutamate Metabolism 57 LC/MS Pos Early 561 1500 148.06044 56-86-0 611 C00025 HMDB00148 glutamate, gamma-methyl ester Amino Acid Glutamate Metabolism 33487 LC/MS Pos Early 100001103 2170 162.07609 1499-55-4 68662 glutamine Amino Acid Glutamate Metabolism 53 LC/MS Pos Early 563 1291 147.07642 56-85-9 5961 C00064 HMDB00641 glutaminylleucine Peptide Dipeptide 42994 LC/MS Pos Early 100003160 3009 260.16049 glutamyl-meso-diaminopimelate Xenobiotics Bacterial/Fungal 53163 LC/MS Pos Early 100008986 2555 320.14523 glutarate (pentanedioate) Amino Acid Lysine Metabolism 396 LC/MS Polar 339 2900 131.03498 110-94-1 743 C00489 HMDB00661 glycerate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 1572 LC/MS Polar 1052 2070.4 105.01933 600-19-1 752 C00258 HMDB00139 glycerol Lipid Glycerolipid Metabolism 15122 LC/MS Neg 1254 758 91.04007 56-81-5 753 C00116 HMDB00131 glycerol 3-phosphate Lipid Glycerolipid Metabolism 43847 LC/MS Pos Early 100000258 580 173.02095 29849-82-9 754 C00093 HMDB00126 glycerophosphoethanolamine Lipid Phospholipid Metabolism 37455 LC/MS Pos Early 100001620 659 216.06315 33049-08-0 123874 C01233 HMDB00114 glycerophosphoglycerol Lipid Glycerolipid Metabolism 48857 LC/MS Pos Early 100001619 520 247.05773 439964 C03274 glycerophosphoinositol* Lipid Phospholipid Metabolism 52307 LC/MS Pos Early 100001621 516 335.07378 16824-65-0 glycerophosphorylcholine (GPC) Lipid Phospholipid Metabolism 15990 LC/MS Pos Early 100000269 672 258.1101 28319-77-9 71920 C00670 HMDB00086 glycerophosphoserine* Lipid Phospholipid Metabolism 57404 LC/MS Pos Early 100015666 577 260.05298 3081457 glycine Amino Acid Glycine, Serine and Threonine Metabolism 58 LC/MS Pos Early 340 1375 76.03931 56-40-6 750 C00037 HMDB00123 glycochenodeoxycholate Lipid Primary Bile Acid Metabolism 32346 LC/MS Neg 1628 5236.1 448.30684 16564-43-5 12544 C05466 HMDB00637 glycocholate Lipid Primary Bile Acid Metabolism 18476 LC/MS Neg 342 5163 464.30176 475-31-0;863-57-0 10140 C01921 HMDB00138 glycocholenate sulfate* Lipid Secondary Bile Acid Metabolism 32599 LC/MS Neg 100001989 4750 254.62291 glycodeoxycholate Lipid Secondary Bile Acid Metabolism 18477 LC/MS Neg 100000436 5281 448.30684 360-65-6 3035026 C05464 HMDB00631 glycolithocholate sulfate* Lipid Secondary Bile Acid Metabolism 32620 LC/MS Neg 100001657 5011 255.63073 15324-64-8 72222 C11301 HMDB02639 glycosyl-N-nervonoyl-sphingosine (d18:1/24:1)* Lipid Sphingolipid Metabolism 57369 LC/MS Pos Late 100001878 3990 810.68175 glycosyl-N-palmitoyl-sphingosine (d18:1/16:0) Lipid Sphingolipid Metabolism 53013 LC/MS Pos Late 100009272 2623 700.5722 glycosyl-N-stearoyl-sphingosine (d18:1/18:0) Lipid Sphingolipid Metabolism 52234 LC/MS Pos Late 100001882 3053 728.6035 glycoursodeoxycholate Lipid Secondary Bile Acid Metabolism 39379 LC/MS Neg 100002911 5033 448.30684 64480-66-6 12310288 HMDB00708 glycylisoleucine Peptide Dipeptide 36659 LC/MS Pos Early 100001790 3002 189.12337 19461-38-2 88079 HMDB28844 glycylleucine Peptide Dipeptide 34398 LC/MS Pos Early 100001258 3059 189.12337 869-19-2 92843 C02155 HMDB00759 glycylvaline Peptide Dipeptide 18357 LC/MS Pos Early 100000487 2734 175.10772 1963-21-9 97417 HMDB28854 guanidinoacetate Amino Acid Creatine Metabolism 43802 LC/MS Pos Early 344 1937 118.06111 352-97-6 763 C00581 HMDB00128 guanidinosuccinate Amino Acid Guanidino and Acetamido Metabolism 32446 LC/MS Pos Early 100001212 1892 176.06659 6133-30-8 97856 C03139 HMDB03157 guanine Nucleotide Purine Metabolism, Guanine containing 32352 LC/MS Pos Early 172 2032 152.05669 73-40-5 764 C00242 HMDB00132 guanosine Nucleotide Purine Metabolism, Guanine containing 1573 LC/MS Pos Early 1099 1728 284.09895 118-00-3 6802 C00387 HMDB00133 gulonate* Cofactors and Vitamins Ascorbate and Aldarate Metabolism 46957 LC/MS Polar 100001586 2750 195.05102 20246-53-1 9794176 HMDB03290 harmane Xenobiotics Food Component/Plant 27536 LC/MS Pos Early 100000799 3234 183.09168 486-84-0 5281404 C09209 heptanoate (7:0) Lipid Medium Chain Fatty Acid 1644 LC/MS Neg 925 3670 129.0921 111-14-8 8094 C17714 HMDB00666 hesperetin Xenobiotics Food Component/Plant 27514 LC/MS Neg 100001039 3679 301.07176 41001-90-5 72281 C01709 HMDB05782 hesperidin Xenobiotics Food Component/Plant 21300 LC/MS Neg 100000838 3867 609.18249 520-26-3 10621 C09755 HMDB03265 hexadecanedioate Lipid Fatty Acid, Dicarboxylate 35678 LC/MS Neg 100001614 4615 285.20713 505-54-4 10459 C19615 HMDB00672 hexadecasphinganine (d16:0)* Lipid Sphingolipid Metabolism 57544 LC/MS Pos Late 100015865 1300 274.27406 656816 C13915 hexadecasphingosine (d16:1)* Lipid Sphingolipid Metabolism 57428 LC/MS Pos Late 100015723 1289 272.25841 hexanoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 35436 LC/MS Neg 100001527 2900 172.09791 24003-67-6 99463 HMDB00701 hippurate Xenobiotics Benzoate Metabolism 15753 LC/MS Neg 100000014 2106.9 178.05096 495-69-2 464 C01586 HMDB00714 histamine Amino Acid Histidine Metabolism 1574 LC/MS Pos Early 354 3035 112.08693 51-45-6 774 C00388 HMDB00870 histidine Amino Acid Histidine Metabolism 59 LC/MS Neg 355 755.9 154.0622 5934-29-2 6274 C00135 HMDB00177 homoarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 22137 LC/MS Pos Early 100000961 2882 189.13461 156-86-5 9085 C01924 HMDB00670 homocitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 22138 LC/MS Pos Early 100000963 1908 190.11862 1190-49-4 65072 C02427 HMDB00679 homoserine Amino Acid Glycine, Serine and Threonine Metabolism 18351 LC/MS Polar 100000458 2875.8 118.05096 672-15-1 12647 C00263 HMDB00719 homovanillate sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 38349 LC/MS Neg 100002250 1047 261.00744 38339-06-9 29981063 HMDB11719 hydantoin-5-propionic acid Amino Acid Histidine Metabolism 40473 LC/MS Polar 100002514 2080 171.04113 5624-26-0 782 C05565 HMDB01212 trans-4-hydroxyproline Amino Acid Urea cycle; Arginine and Proline Metabolism 32306 LC/MS Pos Early 1001 1064 132.06552 51-35-4 5810 C01157 HMDB00725 hyocholate Lipid Secondary Bile Acid Metabolism 34093 LC/MS Neg 100001279 5046 407.28029 547-75-1 92805 C17649 HMDB00760 hypoxanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3127 LC/MS Pos Early 171 1295 137.04579 68-94-0 790 C00262 HMDB00157 imidazole lactate Amino Acid Histidine Metabolism 15716 LC/MS Pos Early 100000263 2040 157.06077 14403-45-3 440129 C05568 HMDB02320 imidazole propionate Amino Acid Histidine Metabolism 40730 LC/MS Pos Early 100003434 2263 141.06586 1074-59-5 70630 HMDB02271 indole Amino Acid Tryptophan Metabolism 33965 LC/MS Neg 100000264 4302 116.05057 120-72-9 798 C00463 HMDB00738 indole-3-carboxylic acid Amino Acid Tryptophan Metabolism 38116 LC/MS Neg 100002185 1708.8 160.0404 771-50-6 69867 C19837 HMDB03320 indoleacetate Amino Acid Tryptophan Metabolism 27513 LC/MS Neg 100001034 2200 174.05605 6505-45-9 802 C00954 HMDB00197 indoleacrylate Xenobiotics Food Component/Plant 22114 LC/MS Neg 100000800 2511 186.05605 1204-06-4 15030923 HMDB00734 indolelactate Amino Acid Tryptophan Metabolism 18349 LC/MS Neg 100000463 2286 204.06661 832-97-3 92904 C02043 HMDB00671 indolepropionate Amino Acid Tryptophan Metabolism 32405 LC/MS Pos Early 100001083 3205 190.08626 830-96-6 3744 HMDB02302 indolin-2-one Xenobiotics Food Component/Plant 43374 LC/MS Pos Early 100004318 2575 134.06004 59-48-3 321710 C12312 inosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1123 LC/MS Neg 361 1602.1 267.07349 58-63-9 6021 C00294 HMDB00195 inositol triphosphate Lipid Inositol Metabolism 38389 LC/MS Neg 100002881 541 418.9551 439455 C01243 HMDB01143 Isobar: fructose 1,6-diphosphate, glucose 1,6-diphosphate, myo-inositol 1,4 or 1,3-diphosphate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 46896 LC/MS Neg 100002180 551 338.98897 isobutyrylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35437 LC/MS Neg 100001590 1420 144.06661 15926-18-8 10855600 HMDB00730 isocaproate Lipid Fatty Acid, Branched 22273 LC/MS Neg 100000806 2570 115.07645 646-07-1 12587 HMDB00689 isoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1125 LC/MS Pos Early 376 2800 132.10191 73-32-5 6306 C00407 HMDB00172 isoleucylglycine Peptide Dipeptide 40008 LC/MS Neg 100003169 1992 187.10881 868-28-0 342532 isoursodeoxycholate Lipid Secondary Bile Acid Metabolism 57577 LC/MS Neg 100002488 4809 391.28538 78919-26-3 127601 C17662 HMDB00686 isovalerate Amino Acid Leucine, Isoleucine and Valine Metabolism 44656 LC/MS Neg 100000708 1564 101.0608 503-74-2 10430 C08262 HMDB00718 isovalerylglycine Amino Acid Leucine, Isoleucine and Valine Metabolism 35107 LC/MS Neg 100001452 1950 158.08226 16284-60-9 546304 HMDB00678 I-urobilinogen Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 32426 LC/MS Neg 100001226 4190 591.31881 14684-37-8 26818 C05790 HMDB04157 kynurenate Amino Acid Tryptophan Metabolism 1417 LC/MS Neg 98 2224 188.03531 492-27-3 3845 C01717 HMDB00715 kynurenine Amino Acid Tryptophan Metabolism 15140 LC/MS Pos Early 100000265 2739 209.09207 2922-83-0 161166 C00328 HMDB00684 lactate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 527 LC/MS Polar 482 1468.8 89.02442 79-33-4 612 C00186 HMDB00190 lactobionate Carbohydrate Disaccharides and Oligosaccharides 20685 LC/MS Neg 100000826 645 357.10385 96-82-2 7314 lactosyl-N-nervonoyl-sphingosine (d18:1/24:1)* Lipid Sphingolipid Metabolism 57370 LC/MS Pos Late 100015620 3778 972.73457 lactosyl-N-palmitoyl-sphingosine (d18:1/16:0) Lipid Sphingolipid Metabolism 53010 LC/MS Pos Late 100009030 2527 862.62502 4201-62-1 LAHSA (18:2/OH-18:0)* Lipid Fatty Acid Hydroxyl Fatty Acid 57390 LC/MS Pos Late 100015655 2936 580.52992 lanosterol Lipid Sterol 1128 LC/MS Pos Late 395 2687 409.38289 79-63-0 246983 C01724 HMDB01251 laurate (12:0) Lipid Medium Chain Fatty Acid 1645 LC/MS Neg 181 5300 199.17035 143-07-7 3893 C02679 HMDB00638 laurylcarnitine (C12) Lipid Fatty Acid Metabolism(Acyl Carnitine) 34534 LC/MS Pos Late 100001392 1235 344.27954 25518-54-1 10427569 HMDB02250 leucine Amino Acid Leucine, Isoleucine and Valine Metabolism 60 LC/MS Pos Early 397 2864 132.10191 61-90-5 6106 C00123 HMDB00687 leucylalanine Peptide Dipeptide 40010 LC/MS Pos Early 100003179 2801 203.13902 7298-84-2 259321 leucylglutamine* Peptide Dipeptide 48189 LC/MS Pos Early 100003183 2620 260.1605 4305457 leucylglycine Peptide Dipeptide 40045 LC/MS Pos Early 100003185 2778 189.12337 686-50-0 79070 levulinate (4-oxovalerate) Xenobiotics Food Component/Plant 22177 LC/MS Pos Early 100000765 1433 99.04406 123-76-2 11579 HMDB00720 lignoceroylcarnitine (C24)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 57515 LC/MS Pos Late 100015834 1603 512.46733 linoleamide (18:2n6) Lipid Fatty Acid, Amide 32455 LC/MS Pos Late 1492 1580 280.26349 1/7/3999 6435901 linoleate (18:2n6) Lipid Polyunsaturated Fatty Acid (n3 and n6) 1105 LC/MS Neg 180 5535 279.23295 60-33-3 5280450 C01595 HMDB00673 linolenate [alpha or gamma; (18:3n3 or 6)] Lipid Polyunsaturated Fatty Acid (n3 and n6) 34035 LC/MS Neg 100001337 5450 277.2173 5280934 C06426 HMDB03073 linolenoyl-linolenoyl-glycerol (18:3/18:3) [2]* Lipid Diacylglycerol 54952 LC/MS Pos Late 100010933 2268 630.50921 linoleoyl ethanolamide Lipid Endocannabinoid 52608 LC/MS Neg 100006726 6150 322.27515 68171-52-8 5283446 HMDB12252 linoleoyl-arachidonoyl-glycerol (18:2/20:4) [2]* Lipid Diacylglycerol 54956 LC/MS Pos Late 100010923 2624 658.54051 linoleoylcarnitine (C18:2)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 46223 LC/MS Pos Late 100003151 1430 424.34214 36816-10-1 6450015 HMDB06469 linoleoyl-linolenoyl-glycerol (18:2/18:3) [1]* Lipid Diacylglycerol 54963 LC/MS Pos Late 100010926 2426 632.52486 linoleoyl-linolenoyl-glycerol (18:2/18:3) [2]* Lipid Diacylglycerol 54964 LC/MS Pos Late 100010927 2478 632.52486 linoleoyl-linoleoyl-glycerol (18:2/18:2) [1]* Lipid Diacylglycerol 54968 LC/MS Pos Late 100010941 2689 634.54051 linoleoyl-linoleoyl-glycerol (18:2/18:2) [2]* Lipid Diacylglycerol 54969 LC/MS Pos Late 100010942 2760 634.54051 liquiritigenin Xenobiotics Food Component/Plant 39607 LC/MS Neg 100002326 3345 255.06628 578-86-9 1889 C09762 HMDB29519 lithocholate Lipid Secondary Bile Acid Metabolism 1483 LC/MS Neg 405 5372 375.29047 434-13-9 9903 C03990 HMDB00761 L-urobilin Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 40173 LC/MS Neg 100002568 4624 593.33446 34217-90-8 5280818 C05793 HMDB04159 lysine Amino Acid Lysine Metabolism 1301 LC/MS Pos Early 407 2850 147.11281 56-87-1 5962 C00047 HMDB00182 lysylleucine Peptide Dipeptide 40020 LC/MS Pos Early 100003196 3370 260.19687 7369-79-1 4682588 malate Energy TCA Cycle 1303 LC/MS Neg 409 615.6 133.01425 6915-15-7 525 C00149 HMDB00156 malonate Lipid Fatty Acid Synthesis 15872 LC/MS Neg 818 612 103.00368 141-82-2;26522-22-85-0 867 C00383 HMDB00691 maltitol/lactitol/cellobiotol/palatinol Carbohydrate Disaccharides and Oligosaccharides 57379 LC/MS Neg 100015645 750 343.12458 maltose Carbohydrate Glycogen Metabolism 15586 LC/MS Polar 913 3329.4 387.11442 6363-53-7 10991489 C00208 HMDB00163 maltotetraose Carbohydrate Glycogen Metabolism 15910 LC/MS Neg 100000275 910 665.21458 34612-38-9 446495 C02052 HMDB01296 maltotriose Carbohydrate Glycogen Metabolism 44688 LC/MS Neg 100000276 812 503.16175 1109-28-0 439586 C01835 HMDB01262 mannitol/sorbitol Carbohydrate Fructose, Mannose and Galactose Metabolism 46142 LC/MS Polar 100001740 2260 181.07176 5780 C01507 HMDB00247 mannose Carbohydrate Fructose, Mannose and Galactose Metabolism 48153 LC/MS Polar 803 2200 225.06159 3458-28-4 18950 C00159 HMDB00169 margarate (17:0) Lipid Long Chain Fatty Acid 1121 LC/MS Neg 891 5731 269.2486 506-12-7 10465 HMDB02259 margaroyl ethanolamide* Lipid Endocannabinoid 57542 LC/MS Pos Late 100015863 1714 314.30536 mead acid (20:3n9) Lipid Polyunsaturated Fatty Acid (n3 and n6) 35174 LC/MS Neg 100001472 5650 305.2486 20590-32-3 5312531 HMDB10378 methionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1302 LC/MS Pos Early 415 2526 150.05833 63-68-3 6137 C00073 HMDB00696 methionine sulfone Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 44878 LC/MS Pos Early 100004635 1250 182.04816 820-10-0 69961 methionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 18374 LC/MS Pos Early 100000039 1272 166.05325 3226-65-1 158980 C02989 HMDB02005 methyl indole-3-acetate Xenobiotics Food Component/Plant 1584 LC/MS Pos Early 1104 3339 190.08626 1912-33-0 74706 HMDB29738 methylmalonate (MMA) Lipid Fatty Acid Metabolism (also BCAA Metabolism) 1496 LC/MS Polar 418 3078.4 117.01933 516-05-2 487 C02170 HMDB00202 15-methylpalmitate Lipid Fatty Acid, Branched 38768 LC/MS Neg 100002945 5695 269.24868 17903417 methylphosphate Nucleotide Purine and Pyrimidine Metabolism 37070 LC/MS Pos Early 100001805 544 112.99983 7023-27-0 13130 HMDB61711 methylsuccinate Amino Acid Leucine, Isoleucine and Valine Metabolism 15745 LC/MS Polar 2051 2800 131.03498 498-21-5 10349 HMDB01844 mevalonate Lipid Mevalonate Metabolism 39583 LC/MS Polar 30 1462 147.06628 96949-03-0 439230 C02104 HMDB00227 myo-inositol Lipid Inositol Metabolism 1124 LC/MS Polar 363 3506.3 225.06159 87-89-8 892 C00137 HMDB00211 myristate (14:0) Lipid Long Chain Fatty Acid 1365 LC/MS Neg 519 5440 227.20165 544-63-8 11005 C06424 HMDB00806 myristoleate (14:1n5) Lipid Long Chain Fatty Acid 32418 LC/MS Neg 100001198 5346.9 225.186 544-64-9 5281119 C08322 HMDB02000 myristoleoylcarnitine (C14:1)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 48182 LC/MS Pos Late 100006051 1316 370.29471 889848-55-9 N(1)-acetylspermine Amino Acid Polyamine Metabolism 32360 LC/MS Pos Early 1200 3356 245.23359 77928-70-2 916 C02567 HMDB01186 N1,N12-diacetylspermine Amino Acid Polyamine Metabolism 52987 LC/MS Pos Early 100002132 3105 287.24416 61345-83-3 132680 C03413 HMDB02172 N1-Methyl-2-pyridone-5-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 40469 LC/MS Pos Early 100001468 1250 153.06586 701-44-0 69698 C05842 HMDB04193 N1-Methyl-4-pyridone-3-carboxamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 57584 LC/MS Pos Early 100001469 1260 153.06586 769-49-3 440810 C05843 HMDB04194 N2,N5-diacetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43591 LC/MS Pos Early 100004575 1310 217.11829 39825-23-5 10398396 N2-acetyllysine Amino Acid Lysine Metabolism 36751 LC/MS Polar 100001721 3372.6 187.10881 1946-82-3 92907 C12989 HMDB00446 N6,N6,N6-trimethyllysine Amino Acid Lysine Metabolism 1498 LC/MS Pos Early 189 2825 189.15976 23284-33-5 440120 C03793 HMDB01325 N6-acetyllysine Amino Acid Lysine Metabolism 36752 LC/MS Polar 100001734 2612.6 187.10881 692-04-6 92832 C02727 HMDB00206 N6-carbamoylthreonyladenosine Nucleotide Purine Metabolism, Adenine containing 35157 LC/MS Neg 100001415 2164 411.12698 24719-82-2 161466 HMDB41623 N6-carboxyethyllysine Amino Acid Lysine Metabolism 37458 LC/MS Pos Early 100001769 2695 219.13394 3/2/5746 N6-carboxymethyllysine Carbohydrate Advanced Glycation End-product 36713 LC/MS Pos Early 100001768 2500 205.11829 4/3/5746 N6-formyllysine Amino Acid Lysine Metabolism 17895 LC/MS Pos Early 100000486 1992 175.10772 1190-48-3 70923 N6-methyladenosine Nucleotide Purine Metabolism, Adenine containing 37114 LC/MS Pos Early 213 2264 282.11969 1867-73-8 102175 HMDB04044 N-acetyl-1-methylhistidine* Amino Acid Histidine Metabolism 43255 LC/MS Pos Early 100004299 2100 212.1028 N-acetyl-3-methylhistidine* Amino Acid Histidine Metabolism 43256 LC/MS Pos Early 100002204 2056 212.10297 37841-04-6 193270 N-acetylalanine Amino Acid Alanine and Aspartate Metabolism 1585 LC/MS Polar 1110 1564.8 130.05096 97-69-8 88064 C02847 HMDB00766 N-acetylarginine Amino Acid Urea cycle; Arginine and Proline Metabolism 33953 LC/MS Pos Early 100001266 2245 217.12952 155-84-0 67427 C02562 HMDB04620 N-acetylasparagine Amino Acid Alanine and Aspartate Metabolism 33942 LC/MS Pos Early 100001257 785 175.07134 4033-40-3 99715 HMDB06028 N-acetylaspartate (NAA) Amino Acid Alanine and Aspartate Metabolism 22185 LC/MS Polar 100000787 3143 174.04079 997-55-7;997-55-7 65065 C01042 HMDB00812 N-acetyl-aspartyl-glutamate (NAAG) Amino Acid Glutamate Metabolism 35665 LC/MS Neg 100001612 575.3 303.08339 3106-85-2 5255 C12270 HMDB01067 N-acetyl-beta-alanine Nucleotide Pyrimidine Metabolism, Uracil containing 37432 LC/MS Polar 100002102 1762.4 130.05096 3025-95-4 76406 C01073 N-acetyl-beta-glucosaminylamine Carbohydrate Aminosugar Metabolism 35469 LC/MS Neg 1216 759 219.09864 4229-38-3 439454 C01239 HMDB01104 N-acetyl-cadaverine Amino Acid Lysine Metabolism 43530 LC/MS Pos Early 100002249 2385 145.13354 32343-73-0 N-acetylcarnosine Peptide Dipeptide Derivative 43488 LC/MS Pos Early 100004046 2141 269.12444 56353-15-2 9903482 HMDB12881 N-acetylcitrulline Amino Acid Urea cycle; Arginine and Proline Metabolism 48434 LC/MS Neg 100001577 940 216.09898 33965-42-3 656979 C15532 HMDB00856 N-acetylglucosamine/N-acetylgalactosamine Carbohydrate Aminosugar Metabolism 46539 LC/MS Pos Early 100006435 715 222.0972 N-acetylglucosaminylasparagine Carbohydrate Aminosugar Metabolism 48149 LC/MS Pos Early 1215 1212 336.14015 2776-93-4 123826 C04540 HMDB00489 N-acetylglutamate Amino Acid Glutamate Metabolism 15720 LC/MS Pos Early 100000282 1050 190.071 8/3/5817 70914 C00624 HMDB01138 N-acetylglutamine Amino Acid Glutamate Metabolism 33943 LC/MS Pos Early 100001253 845 189.08699 2490-97-3 182230 C02716 HMDB06029 N-acetylglycine Amino Acid Glycine, Serine and Threonine Metabolism 27710 LC/MS Pos Early 100001006 826 118.04987 543-24-8 10972 HMDB00532 N-acetylhistamine Amino Acid Histidine Metabolism 48679 LC/MS Pos Early 100006123 2287 154.09749 673-49-4 69602 C05135 HMDB13253 N-acetylhistidine Amino Acid Histidine Metabolism 33946 LC/MS Pos Early 100001293 2065 198.08732 39145-52-3 75619 C02997 HMDB32055 N-acetylisoleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 33967 LC/MS Neg 100001276 2325 172.09791 3077-46-1 2802421 N-acetylleucine Amino Acid Leucine, Isoleucine and Valine Metabolism 1587 LC/MS Neg 1082 2400 172.09791 1188-21-2 70912 C02710 HMDB11756 N-acetylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 1589 LC/MS Neg 1083 1787 190.05434 65-82-7 448580 C02712 HMDB11745 N-acetylmethionine sulfoxide Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 45428 LC/MS Pos Early 100005463 880 208.06381 108646-71-5 193368 N-acetylmuramate Carbohydrate Aminosugar Metabolism 18354 LC/MS Neg 100000283 860 292.10379 10597-89-4 5462244 C02713 HMDB60493 N-acetylneuraminate Carbohydrate Aminosugar Metabolism 32377 LC/MS Pos Early 1162 660 310.11326 131-48-6 439197 C00270 HMDB00230 N-acetylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 33950 LC/MS Neg 100001256 2597 206.08226 2018-61-3 74839 C03519 HMDB00512 N-acetylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 34387 LC/MS Pos Early 100001334 1695 158.08117 1074-79-9 322640 N-acetylputrescine Amino Acid Polyamine Metabolism 37496 LC/MS Pos Early 192 2230 131.11789 18233-70-0 122356 C02714 HMDB02064 N-acetylpyrraline Xenobiotics Food Component/Plant 48438 LC/MS Neg 100006120 2545 295.12994 N-acetyl-S-allyl-L-cysteine Xenobiotics Food Component/Plant 47136 LC/MS Neg 100005818 2237 202.05433 23127-41-5 152467 N-acetylserine Amino Acid Glycine, Serine and Threonine Metabolism 37076 LC/MS Pos Early 100001851 811 148.06044 97-14-3 65249 HMDB02931 N-acetylserotonin Amino Acid Tryptophan Metabolism 1500 LC/MS Pos Early 193 1975 219.11281 1210-83-9 903 C00978 HMDB01238 N-acetylsphingosine Lipid Sphingolipid Metabolism 17772 LC/MS Neg 1302 6000 340.28571 3102-57-6 5497136 C00195 HMDB04950 N-acetyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 48187 LC/MS Polar 100005466 1249 166.01795 159864 N-acetylthreonine Amino Acid Glycine, Serine and Threonine Metabolism 33939 LC/MS Neg 100001274 821.6 160.06153 17093-74-2 152204 N-acetyltryptophan Amino Acid Tryptophan Metabolism 33959 LC/MS Neg 100001254 2630 245.09316 1218-34-4 700653 C03137 HMDB13713 N-acetyltyrosine Amino Acid Phenylalanine and Tyrosine Metabolism 32390 LC/MS Neg 100001104 1680 222.07718 537-55-3 68310 HMDB00866 N-acetylvaline Amino Acid Leucine, Isoleucine and Valine Metabolism 1591 LC/MS Neg 1084 1704 158.08226 96-81-1 66789 HMDB11757 N-alpha-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 32984 LC/MS Pos Early 100000285 2000 175.10772 8/9/6205 439232 C00437 HMDB03357 N-behenoyl-sphingadienine (d18:2/22:0)* Lipid Sphingolipid Metabolism 57372 LC/MS Pos Late 100015624 3911 620.59763 N-butyroyl-sphingosine (d18:1/4:0) Lipid Sphingolipid Metabolism 34394 LC/MS Neg 100001458 6300 368.31701 5702612 N-carbamoylalanine Amino Acid Alanine and Aspartate Metabolism 52340 LC/MS Pos Early 100006369 1005 133.06077 77340-50-2 426409 N-carbamoylaspartate Nucleotide Pyrimidine Metabolism, Orotate containing 1594 LC/MS Polar 1108 3800 175.03604 923-37-5 93072 C00438 HMDB00828 N-delta-acetylornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 43249 LC/MS Pos Early 100004523 1877 175.10772 9920500 N-formylanthranilic acid Amino Acid Tryptophan Metabolism 43549 LC/MS Polar 100004561 900 164.03531 3342-77-6 101399 C05653 HMDB04089 N-formylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2829 LC/MS Neg 194 1543.8 176.03869 4289-98-9 439750 C03145 HMDB01015 N-formylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 48433 LC/MS Neg 100006056 2360 192.06661 13200-85-6 759256 N-glycolylneuraminate Xenobiotics Food Component/Plant 37123 LC/MS Pos Early 100001491 636 326.10818 1113-83-3 123802 C03410 HMDB00833 nicotianamine Xenobiotics Food Component/Plant 43026 LC/MS Pos Early 100004035 1800 304.15032 34441-14-0 9882882 C05324 nicotinamide Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 594 LC/MS Pos Early 432 1942 123.05529 98-92-0 936 C00153 HMDB01406 nicotinamide riboside Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 33013 LC/MS Pos Early 100001310 2040 255.09755 1341-23-7 439924 C03150 HMDB00855 nicotinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 1504 LC/MS Pos Early 567 1673 124.03931 59-67-6 938 C00253 HMDB01488 nicotinate ribonucleoside Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 33471 LC/MS Pos Early 100001316 1536 256.08157 2625-49-2 161234 C05841 HMDB06809 N-linoleoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 32462 LC/MS Neg 1506 5510 336.25441 3/6/2764 6433346 N-methylalanine Amino Acid Alanine and Aspartate Metabolism 37069 LC/MS Pos Early 100001823 1536 104.07061 600-21-5 5288725;6971259 C02721 HMDB01906 N-methyl-GABA Amino Acid Glutamate Metabolism 39577 LC/MS Pos Early 100003152 2109 118.08626 1119-48-8 1550042;70703 N-methylhydantoin Amino Acid Creatine Metabolism 40006 LC/MS Neg 100002557 1425 113.03565 616-04-6 69217 C02565 HMDB03646 N-methylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 42999 LC/MS Pos Early 100004042 2790 180.10191 2566-30-5 4657542 N-methylpipecolate Xenobiotics Chemical 47101 LC/MS Pos Early 100005383 1932 144.10191 41447-17-0 11862129;11286529 N-methylproline Amino Acid Urea cycle; Arginine and Proline Metabolism 37431 LC/MS Pos Early 100001956 1335 130.08626 475-11-6 557 N-methyltaurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 42989 LC/MS Polar 100004056 1576 138.02303 107-68-6 6994586;7882 N-oleoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 40467 LC/MS Neg 100003687 5630 338.27006 2601-90-3 6436908 N-oleoyltaurine Lipid Endocannabinoid 39732 LC/MS Neg 100003119 5610 388.2527 52514-04-2 6437033 nonadecanoate (19:0) Lipid Long Chain Fatty Acid 1356 LC/MS Neg 892 6068 297.2799 646-30-0 12591 C16535 HMDB00772 N-palmitoylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 42092 LC/MS Neg 100003686 5580 312.25441 2441-41-0 151008 N-palmitoyl-sphingadienine (d18:2/16:0)* Lipid Sphingolipid Metabolism 57416 LC/MS Pos Late 100015609 2490 536.50372 N-palmitoyl-sphinganine (d18:0/16:0) Lipid Sphingolipid Metabolism 52604 LC/MS Pos Late 100009028 3090 540.53503 5966-29-0 5283572 HMDB11760 N-palmitoyl-sphingosine (d18:1/16:0) Lipid Sphingolipid Metabolism 44877 LC/MS Pos Late 1518 2893 538.51937 24696-26-2 5283564 HMDB04949 N-palmitoyltaurine Lipid Endocannabinoid 39835 LC/MS Neg 100003239 5560 362.23705 83982-06-3 N-pentadecanoyl-sphingosine (d18:1/15:0)* Lipid Sphingolipid Metabolism 57431 LC/MS Pos Late 100015732 2645 524.50372 N-propionylalanine Amino Acid Alanine and Aspartate Metabolism 42993 LC/MS Neg 100004113 1335 144.06661 98632-97-4 321155 N-propionylmethionine Xenobiotics Chemical 43506 LC/MS Neg 100004125 2290 204.06998 52811-70-8 103692 N-stearoyl-sphingosine (d18:1/18:0)* Lipid Sphingolipid Metabolism 54979 LC/MS Pos Late 1547 3392 566.55067 104404-17-3 5283565 HMDB04950 N-stearoyltaurine Lipid Endocannabinoid 39730 LC/MS Neg 100003240 5782 390.26835 63155-80-6 168274 OAHSA (18:1/OH-18:0)* Lipid Fatty Acid Hydroxyl Fatty Acid 57389 LC/MS Pos Late 100015654 3384 582.54561 octadecanedioate Lipid Fatty Acid, Dicarboxylate 36754 LC/MS Neg 100001615 5043 313.23843 871-70-5 70095 HMDB00782 oleanolate Xenobiotics Food Component/Plant 38286 LC/MS Neg 100002313 5563 455.35307 508-02-1 10494 C17148 HMDB02364 oleate/vaccenate (18:1) Lipid Long Chain Fatty Acid 52285 LC/MS Neg 100008930 5655 281.2486 oleoyl ethanolamide Lipid Endocannabinoid 38102 LC/MS Pos Late 1137 1661 326.30536 11-58-0;111-58-0 5283454 HMDB02088 oleoylcarnitine (C18:1) Lipid Fatty Acid Metabolism(Acyl Carnitine) 35160 LC/MS Pos Late 100001501 1423 426.35779 38677-66-6 6441392;53477789 HMDB05065 oleoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 53260 LC/MS Pos Late 100009331 1449 368.35231 oleoyl-linolenoyl-glycerol (18:1/18:3) [2]* Lipid Diacylglycerol 54970 LC/MS Pos Late 100010944 2819 634.54051 oleoyl-linoleoyl-glycerol (18:1/18:2) [1] Lipid Diacylglycerol 46798 LC/MS Pos Late 100002989 3115 636.55616 106292-55-1 oleoyl-linoleoyl-glycerol (18:1/18:2) [2] Lipid Diacylglycerol 46799 LC/MS Pos Late 100002990 3223 636.55616 104346-53-4 oleoyl-oleoyl-glycerol (18:1/18:1) [1]* Lipid Diacylglycerol 54945 LC/MS Pos Late 100010918 3571 638.57181 oleoyl-oleoyl-glycerol (18:1/18:1) [2]* Lipid Diacylglycerol 54946 LC/MS Pos Late 100010919 3695 638.57181 ornithine Amino Acid Urea cycle; Arginine and Proline Metabolism 1493 LC/MS Pos Early 444 2800 133.09716 3184-13-2 6262 C00077 HMDB03374 orotate Nucleotide Pyrimidine Metabolism, Orotate containing 1505 LC/MS Polar 445 1638.1 155.00983 50887-69-9 967 C00295 HMDB00226 O-sulfo-L-tyrosine Xenobiotics Chemical 45413 LC/MS Neg 100005384 990 260.02343 514186 PAHSA (16:0/OH-18:0) Lipid Fatty Acid Hydroxyl Fatty Acid 52622 LC/MS Pos Late 100009050 3411 556.52994 palmitate (16:0) Lipid Long Chain Fatty Acid 1336 LC/MS Neg 424 5618 255.23295 57-10-3 985 C00249 HMDB00220 palmitic amide Lipid Fatty Acid, Amide 42095 LC/MS Pos Late 100003915 1661 256.26349 629-54-9 69421 palmitoleate (16:1n7) Lipid Long Chain Fatty Acid 33447 LC/MS Neg 452 5475 253.2173 373-49-9 445638 C08362 HMDB03229 palmitoleoylcarnitine (C16:1)* Lipid Fatty Acid Metabolism(Acyl Carnitine) 53223 LC/MS Pos Late 100009406 1357 398.32649 palmitoleoyl-linoleoyl-glycerol (16:1/18:2) [1]* Lipid Diacylglycerol 54967 LC/MS Pos Late 100010930 2664 608.52486 palmitoyl dihydrosphingomyelin (d18:0/16:0)* Lipid Sphingolipid Metabolism 52434 LC/MS Pos Late 100008954 2290 705.5905 9939965 palmitoyl ethanolamide Lipid Endocannabinoid 38165 LC/MS Pos Late 1489 1643 300.28971 544-31-0 4671 C16512 HMDB02100 palmitoylcarnitine (C16) Lipid Fatty Acid Metabolism(Acyl Carnitine) 44681 LC/MS Pos Late 100000776 1425 400.34214 6865-14-1 461 C02990 HMDB00222 palmitoylcholine Lipid Fatty Acid Metabolism (Acyl Choline) 52944 LC/MS Pos Late 100009233 1482 342.33666 151731 palmitoyl-linolenoyl-glycerol (16:0/18:3) [2]* Lipid Diacylglycerol 54965 LC/MS Pos Late 100010939 2834 608.52486 palmitoyl-linoleoyl-glycerol (16:0/18:2) [1]* Lipid Diacylglycerol 52633 LC/MS Pos Late 100009052 3080 610.54051 9543695 HMDB05207,HMDB07103 palmitoyl-linoleoyl-glycerol (16:0/18:2) [2]* Lipid Diacylglycerol 52634 LC/MS Pos Late 100009055 3197 610.54051 palmitoyl-oleoyl-glycerol (16:0/18:1) [2]* Lipid Diacylglycerol 54942 LC/MS Pos Late 100010917 3695 612.55616 pantetheine Cofactors and Vitamins Pantothenate and CoA Metabolism 57555 LC/MS Pos Early 100001495 2056 279.13731 496-65-1 439322 C00831 pantothenate Cofactors and Vitamins Pantothenate and CoA Metabolism 1508 LC/MS Pos Early 1024 1667 220.11795 137-08-6 6613 C00864 HMDB00210 paraxanthine Xenobiotics Xanthine Metabolism 18254 LC/MS Pos Early 100000453 1810 181.07201 611-59-6 4687 C13747 HMDB01860 p-cresol Amino Acid Phenylalanine and Tyrosine Metabolism 33444 LC/MS Neg 100001018 4154 107.05023 106-44-5 2879 C01468 HMDB01858 p-cresol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 36103 LC/MS Neg 100001315 2890 187.00705 3233-57-7 4615423 C01468 HMDB11635 pentadecanoate (15:0) Lipid Long Chain Fatty Acid 1361 LC/MS Neg 980 5521 241.2173 1002-84-2;10002-84-2 13849 C16537 HMDB00826 phenethylamine Amino Acid Phenylalanine and Tyrosine Metabolism 12142 LC/MS Pos Early 1207 3065 122.09643 64-04-0 1001 C05332 HMDB02017 phenol sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 32553 LC/MS Neg 100001510 2156 172.9914 937-34-8 74426 C02180 HMDB60015 phenylacetate Amino Acid Phenylalanine and Tyrosine Metabolism 15958 LC/MS Neg 100000011 2150 135.04515 103-82-2 999 C07086 HMDB00209 phenylacetylglutamate Peptide Acetylated Peptides 52925 LC/MS Polar 100009045 2325 264.08774 11579826 HMDB59772 phenylacetylglutamine Peptide Acetylated Peptides 35126 LC/MS Neg 100001417 2330 263.10373 28047-15-6 92258 C04148 HMDB06344 phenylacetylglycine Peptide Acetylated Peptides 33945 LC/MS Neg 100001275 2375 192.06661 500-98-1 68144 C05598 HMDB00821 phenylacetylphenylalanine Peptide Acetylated Peptides 40699 LC/MS Neg 100003760 4260 282.11356 738-75-0 47583 phenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 64 LC/MS Pos Early 460 2878 166.08626 63-91-2 6140 C00079 HMDB00159 phenylalanylalanine Peptide Dipeptide 41374 LC/MS Pos Early 100003589 2909 237.12337 3918-87-4 6993123;5488196 phenylalanylglycine Peptide Dipeptide 41370 LC/MS Pos Early 100003588 2898 223.10772 721-90-4 98207 phenyllactate (PLA) Amino Acid Phenylalanine and Tyrosine Metabolism 22130 LC/MS Neg 100000774 2208 165.05571 828-01-3 3848 C05607 HMDB00779 phenylpropionylglycine Amino Acid Phenylalanine and Tyrosine Metabolism 35434 LC/MS Neg 100001591 2945.3 206.08226 56613-60-6 152323 HMDB00860 phenylpyruvate Amino Acid Phenylalanine and Tyrosine Metabolism 566 LC/MS Neg 241 2517.6 163.04007 156-06-9 997 C00166 HMDB00205 pheophorbide A Xenobiotics Food Component/Plant 35879 LC/MS Pos Late 100001689 1562 593.27585 15664-29-6 5323510 C18021 phosphate Energy Oxidative Phosphorylation 42109 LC/MS Pos Early 461 576 98.98418 7664-38-2 1061 C00009 HMDB01429 choline phosphate Lipid Phospholipid Metabolism 34396 LC/MS Pos Early 267 700 184.07332 72556-74-2 1014 C00588 HMDB01565 phytosphingosine Lipid Sphingolipid Metabolism 1510 LC/MS Pos Late 469 1367 318.30027 554-62-1 122121 C12144 HMDB04610 picolinate Amino Acid Tryptophan Metabolism 1512 LC/MS Pos Early 1022 910 124.03931 98-98-6 1018 C10164 HMDB02243 pimelate (heptanedioate) Lipid Fatty Acid, Dicarboxylate 15704 LC/MS Polar 100000101 2745 159.06628 111-16-0 385 C02656 HMDB00857 pipecolate Amino Acid Lysine Metabolism 1444 LC/MS Pos Early 1025 2200 130.08626 4043-87-2 849 C00408 HMDB00070 piperidine Xenobiotics Food Component/Plant 38183 LC/MS Pos Early 100002398 2500 86.09643 110-89-4 8082 C01746 HMDB34301 piperine Xenobiotics Food Component/Plant 33935 LC/MS Pos Late 100001267 1168 286.14377 94-62-2 638024 C03882 HMDB29377 pregn steroid monosulfate* Lipid Steroid 32619 LC/MS Neg 100002067 5000 397.20541 1247-64-9 pregnen-diol disulfate* Lipid Steroid 32562 LC/MS Neg 100001993 3868 238.07747 pregnenolone sulfate Lipid Steroid 38170 LC/MS Neg 100002129 5100 395.18976 1247-64-9 105074 HMDB00774 proline Amino Acid Urea cycle; Arginine and Proline Metabolism 1898 LC/MS Pos Early 480 1603 116.07061 147-85-3 145742 C00148 HMDB00162 prolylglycine Peptide Dipeptide 40703 LC/MS Pos Early 100003674 2136 173.09207 2578-57-6 7408076;6426709 propionylglutamine Amino Acid Glutamate Metabolism 54909 LC/MS Pos Early 100010846 1140 203.10264 propionylglycine Lipid Fatty Acid Metabolism (also BCAA Metabolism) 31932 LC/MS Polar 100001150 1502.5 130.05096 21709-90-0 98681 HMDB00783 pseudouridine Nucleotide Pyrimidine Metabolism, Uracil containing 33442 LC/MS Pos Early 821 800 245.07682 1445-07-4 15047 C02067 HMDB00767 pterin Cofactors and Vitamins Pterin Metabolism 43023 LC/MS Pos Early 100004216 1805 164.05669 22363-60-4 73000 C00715 HMDB00802 putrescine Amino Acid Polyamine Metabolism 1408 LC/MS Pos Early 49 3027 89.10733 110-60-1 1045 C00134 HMDB01414 pyridoxal Cofactors and Vitamins Vitamin B6 Metabolism 1651 LC/MS Pos Early 491 2343 168.06552 65-22-5 1050 C00250 HMDB01545 pyridoxamine Cofactors and Vitamins Vitamin B6 Metabolism 2150 LC/MS Pos Early 568 2975 169.09716 58052-48-5 1052 C00534 HMDB01431 pyridoxate Cofactors and Vitamins Vitamin B6 Metabolism 31555 LC/MS Neg 100001121 2185 182.04588 82-82-6 6723 C00847 HMDB00017 pyridoxine (Vitamin B6) Cofactors and Vitamins Vitamin B6 Metabolism 608 LC/MS Pos Early 936 2442 170.08117 58-56-0 1054 C00314 HMDB02075 pyroglutamine* Amino Acid Glutamate Metabolism 46225 LC/MS Pos Early 100001540 1900 129.06586 2353-44-8 134508 pyrraline Xenobiotics Food Component/Plant 48428 LC/MS Neg 100001767 2304 253.11938 74509-14-1 pyruvate Carbohydrate Glycolysis, Gluconeogenesis, and Pyruvate Metabolism 42582 LC/MS Neg 823 732.4 87.00877 127-17-3 1060 C00022 HMDB00243 quinate Xenobiotics Food Component/Plant 18335 LC/MS Polar 100000442 2432.9 191.05611 77-95-2 6508 C00296 HMDB03072 quinolinate Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 1899 LC/MS Neg 182 630 166.01458 89-00-9 1066 C03722 HMDB00232 retinol (Vitamin A) Cofactors and Vitamins Vitamin A Metabolism 1806 LC/MS Pos Late 498 1636 269.22639 68-26-8 445354 C00473 HMDB00305 ribitol Carbohydrate Pentose Metabolism 15772 LC/MS Polar 100000406 1789.6 151.06119 488-81-3 6912 C00474 HMDB00508 riboflavin (Vitamin B2) Cofactors and Vitamins Riboflavin Metabolism 1827 LC/MS Pos Early 500 2292 377.14557 83-88-5 493570 C00255 HMDB00244 ribonate Carbohydrate Pentose Metabolism 27731 LC/MS Polar 100001007 2425 165.04046 8/3/5336 5460677 C01685 HMDB00867 ribose Carbohydrate Pentose Metabolism 1471 LC/MS Polar 914 1508.2 195.05103 50-69-1 5779 C00121 HMDB00283 ribulose/xylulose Carbohydrate Pentose Metabolism 48340 LC/MS Polar 100006122 1400 149.0455 rosmarinate Xenobiotics Food Component/Plant 39785 LC/MS Neg 100002776 2785 359.07724 537-15-5 5281792 C01850 HMDB03572 S-1-pyrroline-5-carboxylate Amino Acid Glutamate Metabolism 42370 LC/MS Pos Early 35 1528 114.05496 2906-39-0 1196 C04322 HMDB01301 saccharin Xenobiotics Food Component/Plant 21151 LC/MS Neg 100000870 1999.7 181.99173 81-07-2 5143 D01085 HMDB29723 saccharopine Amino Acid Lysine Metabolism 1495 LC/MS Pos Early 392 2530 277.13942 997-68-2 160556 C00449 HMDB00279 salicylate Xenobiotics Drug 1515 LC/MS Polar 501 802 137.02422 69-72-7 338 C00805 HMDB01895 sarcosine Amino Acid Glycine, Serine and Threonine Metabolism 1516 LC/MS Pos Early 1023 1280 90.05496 107-97-1 1088 C00213 HMDB00271 S-carboxymethyl-L-cysteine Xenobiotics Drug 47897 LC/MS Pos Early 100002324 1490 180.03251 638-23-3 1080 C03727 HMDB29415 sebacate (decanedioate) Lipid Fatty Acid, Dicarboxylate 32398 LC/MS Neg 100001211 1788 201.11323 111-20-6 5192 C08277 HMDB00792 secoisolariciresinol Xenobiotics Food Component/Plant 38105 LC/MS Neg 100002144 3945 361.16566 29388-59-8 65373 C18167 HMDB13692 secoisolariciresinol diglucoside Xenobiotics Food Component/Plant 40091 LC/MS Neg 100003073 3380 685.27131 148244-82-0 9917980 sedoheptulose Carbohydrate Pentose Metabolism 53237 LC/MS Polar 100002619 2255 209.06667 3019-74-7 5459879 HMDB03219 sedoheptulose-7-phosphate Carbohydrate Pentose Phosphate Pathway 35649 LC/MS Neg 100001628 599.6 289.033 2646-35-7 616 C05382 HMDB01068 serine Amino Acid Glycine, Serine and Threonine Metabolism 1648 LC/MS Pos Early 503 1239 106.04987 56-45-1 5951 C00065 HMDB00187 serotonin Amino Acid Tryptophan Metabolism 2342 LC/MS Pos Early 504 2550 177.10224 153-98-0 5202 C00780 HMDB00259 sinapate Xenobiotics Food Component/Plant 21150 LC/MS Neg 100000869 1973 223.06119 530-59-6 637775 C00482 HMDB32616 skatol Amino Acid Tryptophan Metabolism 33021 LC/MS Neg 100001233 4875 130.06622 83-34-1 6736 C08313 HMDB00466 S-methylcysteine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 39592 LC/MS Pos Early 100002749 1955 119.01613 1187-84-4 24417 HMDB02108 S-methylmethionine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 38127 LC/MS Pos Early 100002183 2584 164.07398 12/7/3493 458 C05319 solanidine Xenobiotics Food Component/Plant 39788 LC/MS Pos Late 100002773 1010 398.34175 80-78-4 65727 C06543 HMDB03236 soyasaponin III Xenobiotics Food Component/Plant 54925 LC/MS Neg 100010905 5176 795.45363 C19865 spermidine Amino Acid Polyamine Metabolism 485 LC/MS Pos Early 50 3355 146.16518 124-20-9 1102 C00315 HMDB01257 sphinganine Lipid Sphingolipid Metabolism 17769 LC/MS Pos Late 313 1413 302.30536 3102-56-5 3126 C00836 HMDB00269 sphingomyelin (d18:0/18:0, d19:0/17:0)* Lipid Sphingolipid Metabolism 57473 LC/MS Pos Late 100009027 2362 733.6218 sphingomyelin (d18:1/14:0, d16:1/16:0)* Lipid Sphingolipid Metabolism 42463 LC/MS Pos Late 100004328 1998 675.54355 11433862 sphingomyelin (d18:1/17:0, d17:1/18:0, d19:1/16:0) Lipid Sphingolipid Metabolism 52615 LC/MS Pos Late 100008920 2312 717.5905 121999-64-2 sphingomyelin (d18:1/19:0, d19:1/18:0)* Lipid Sphingolipid Metabolism 57475 LC/MS Pos Late 100015787 2330 745.62178 sphingomyelin (d18:1/20:0, d16:1/22:0)* Lipid Sphingolipid Metabolism 48490 LC/MS Pos Late 100006290 2685 759.6375 sphingomyelin (d18:1/20:1, d18:2/20:0)* Lipid Sphingolipid Metabolism 48491 LC/MS Pos Late 100006292 2383 757.6218 222403-67-0 sphingomyelin (d18:1/21:0, d17:1/22:0, d16:1/23:0)* Lipid Sphingolipid Metabolism 52495 LC/MS Pos Late 100009025 2793 773.65311 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* Lipid Sphingolipid Metabolism 48493 LC/MS Pos Late 100006295 2666 785.65311 sphingomyelin (d18:1/24:1, d18:2/24:0)* Lipid Sphingolipid Metabolism 47153 LC/MS Pos Late 100005986 3033 813.68441 94359-13-4 sphingomyelin (d18:2/16:0, d18:1/16:1)* Lipid Sphingolipid Metabolism 42459 LC/MS Pos Late 100004329 2002 701.5592 sphingomyelin (d18:2/23:1)* Lipid Sphingolipid Metabolism 57482 LC/MS Pos Late 100015791 2315 797.65308 sphingomyelin (d18:2/24:1, d18:1/24:2)* Lipid Sphingolipid Metabolism 52437 LC/MS Pos Late 100008957 2635 811.66868 sphingosine Lipid Sphingolipid Metabolism 17747 LC/MS Pos Late 297 1393 300.28971 123-78-4 5353955 C00319 HMDB00252 stachydrine Xenobiotics Food Component/Plant 34384 LC/MS Pos Early 100001296 1440 144.10191 4136-37-2 115244 C10172 HMDB04827 stearate (18:0) Lipid Long Chain Fatty Acid 1358 LC/MS Neg 439 5872 283.26425 57-11-4 5281 C01530 HMDB00827 stearoyl ethanolamide Lipid Endocannabinoid 38625 LC/MS Pos Late 100002254 1787 328.32101 111-57-9 27902 HMDB13078 stearoylcarnitine (C18) Lipid Fatty Acid Metabolism(Acyl Carnitine) 34409 LC/MS Pos Late 100001391 1485 428.37344 18822-91-8 6426855 HMDB00848 steviol Xenobiotics Food Component/Plant 54797 LC/MS Neg 100009256 5327 317.21221 452967 C20212 stigmasterol Lipid Sterol 21183 LC/MS Pos Late 100000923 2875 395.36724 83-48-7 5280794 C05442 HMDB00937 suberate (octanedioate) Lipid Fatty Acid, Dicarboxylate 15730 LC/MS Neg 100000016 804.3 173.08193 505-48-6 10457 C08278 HMDB00893 succinate Energy TCA Cycle 1437 LC/MS Polar 252 3149 117.01933 110-15-6 1110 C00042 HMDB00254 succinimide Xenobiotics Chemical 41888 LC/MS Polar 100003696 2155 116.03532 123-56-8 11439 C07273 succinylcarnitine (C4-DC) Energy TCA Cycle 37058 LC/MS Pos Early 100001948 2291 262.12852 256928-74-2 HMDB61717 sucralose Xenobiotics Food Component/Plant 36649 LC/MS Neg 100001789 3140 395.00727 56038-13-2 71485 C12285 HMDB31554 sucrose Carbohydrate Disaccharides and Oligosaccharides 1519 LC/MS Polar 935 3092 387.11442 57-50-1 5988 C00089 HMDB00258 sulfate* Xenobiotics Chemical 46960 LC/MS Neg 100002528 616 96.9601 14808-79-8 1118 C00059 HMDB01448 syringic acid Xenobiotics Food Component/Plant 37091 LC/MS Neg 100001919 1450 197.04554 530-57-4 10742 C10833 HMDB02085 tartarate Xenobiotics Food Component/Plant 15336 LC/MS Neg 100000295 615.3 149.00916 87-69-4;6106-24-7 444305 C00898 HMDB00956 taurine Amino Acid Methionine, Cysteine, SAM and Taurine Metabolism 2125 LC/MS Pos Early 512 660 126.02195 107-35-7 1123 C00245 HMDB00251 taurochenodeoxycholate Lipid Primary Bile Acid Metabolism 18494 LC/MS Neg 1629 5250 498.28948 6009-98-9 387316 C05465 HMDB00951 taurocholate Lipid Primary Bile Acid Metabolism 18497 LC/MS Neg 1648 5150 514.28439 145-42-6 6675 C05122 HMDB00036 taurocholenate sulfate Lipid Secondary Bile Acid Metabolism 32807 LC/MS Neg 100001990 4750 279.61422 taurodeoxycholate Lipid Secondary Bile Acid Metabolism 12261 LC/MS Neg 1668 5257.4 498.28948 207737-97-1 2733768 C05463 HMDB00896 taurolithocholate Lipid Secondary Bile Acid Metabolism 31889 LC/MS Neg 100001065 5345 482.29456 516-90-5 10595 C02592 HMDB00722 taurolithocholate 3-sulfate Lipid Secondary Bile Acid Metabolism 36850 LC/MS Neg 100001658 5026.7 280.62205 64936-83-0 440071 C03642 HMDB02580 tetrahydrodeoxycorticosterone disulfate Lipid Steroid 48431 LC/MS Neg 100006119 4300 246.07493 theobromine Xenobiotics Xanthine Metabolism 18392 LC/MS Pos Early 100000445 1600 181.07201 83-67-0 5429 C07480 HMDB02825 theophylline Xenobiotics Xanthine Metabolism 18394 LC/MS Pos Early 100000437 1870 181.07201 58-55-9 2153 C07130 HMDB01889 thiamin (Vitamin B1) Cofactors and Vitamins Thiamine Metabolism 5341 LC/MS Pos Early 873 3050 265.11176 59-43-8 1130 C00378 HMDB00235 thioproline Xenobiotics Chemical 53231 LC/MS Pos Early 100009232 1250 134.02703 34592-47-4 93176;6973609 threonate Cofactors and Vitamins Ascorbate and Aldarate Metabolism 27738 LC/MS Polar 100001022 2384 135.02989 70753-61-6 151152 C01620 HMDB00943 threonine Amino Acid Glycine, Serine and Threonine Metabolism 1284 LC/MS Pos Early 564 1514 120.06552 72-19-5 6288 C00188 HMDB00167 threonylphenylalanine Peptide Dipeptide 31530 LC/MS Pos Early 100001125 3077 267.13394 16875-27-7 4099799;4099798 thymidine Nucleotide Pyrimidine Metabolism, Thymine containing 2183 LC/MS Neg 872 1963.7 241.08299 50-89-5 5789 C00214 HMDB00273 thymine Nucleotide Pyrimidine Metabolism, Thymine containing 604 LC/MS Neg 882 1654 125.03565 65-71-4 1135 C00178 HMDB00262 thymidine 5'-monophosphate Nucleotide Pyrimidine Metabolism, Thymine containing 12023 LC/MS Neg 1248 883 321.04933 33430-62-5 9700 C00364 HMDB01227 trans-urocanate Amino Acid Histidine Metabolism 607 LC/MS Pos Early 537 2285 139.05021 104-98-3 736715 C00785 HMDB00301 tricarballylate Energy TCA Cycle 15729 LC/MS Neg 2053 578 175.02481 99-14-9 14925 C19806 HMDB31193 trigonelline (N'-methylnicotinate) Cofactors and Vitamins Nicotinate and Nicotinamide Metabolism 32401 LC/MS Pos Early 100001092 1388 138.05496 535-83-1 5570 C01004 HMDB00875 trimethylamine N-oxide Lipid Phospholipid Metabolism 40406 LC/MS Pos Early 100003397 2100 76.07569 1184-78-7 1145 C01104 HMDB00925 tryptamine Amino Acid Tryptophan Metabolism 6104 LC/MS Pos Early 1095 3062 161.10733 61-54-1 1150 C00398 HMDB00303 tryptophan Amino Acid Tryptophan Metabolism 54 LC/MS Pos Early 565 2986 205.09716 73-22-3 6305 C00078 HMDB00929 tryptophan betaine Amino Acid Tryptophan Metabolism 37097 LC/MS Pos Early 100001743 2673 247.14411 20671-76-5 442106 C09213 HMDB61115 tryptophylglycine Peptide Dipeptide 43028 LC/MS Pos Early 100003609 2930 262.11862 7360-09-0 263471 tyramine Amino Acid Phenylalanine and Tyrosine Metabolism 1603 LC/MS Pos Early 1133 2540 138.09134 60-19-5 5610 C00483 HMDB00306 tyramine O-sulfate Amino Acid Phenylalanine and Tyrosine Metabolism 48408 LC/MS Neg 100006092 1565 216.0336 30223-92-8 153005 HMDB06409 tyrosine Amino Acid Phenylalanine and Tyrosine Metabolism 1299 LC/MS Pos Early 815 2430 182.08117 60-18-4 6057 C00082 HMDB00158 tyrosol Xenobiotics Food Component/Plant 41515 LC/MS Neg 100003493 2716 137.0608 501-94-0 10393 C06044 HMDB04284 tyrosylglycine Peptide Dipeptide 41375 LC/MS Neg 100003598 1635 237.08808 673-05-5 259323 undecanedioate Lipid Fatty Acid, Dicarboxylate 42395 LC/MS Neg 100001617 2440 215.12888 1852-04-6 15816 HMDB00888 undecanoate (11:0) Lipid Medium Chain Fatty Acid 12067 LC/MS Neg 889 5219.2 185.1547 334-48-5 8180 C17715 HMDB00947 uracil Nucleotide Pyrimidine Metabolism, Uracil containing 605 LC/MS Neg 825 1086 111.02 66-22-8 1174 C00106 HMDB00300 urate Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 1604 LC/MS Neg 1134 757.1 167.02106 69-93-2;120K5305 1175 C00366 HMDB00289 uridine Nucleotide Pyrimidine Metabolism, Uracil containing 606 LC/MS Neg 535 1457.6 243.06226 58-96-8 6029 C00299 HMDB00296 ursocholate Lipid Secondary Bile Acid Metabolism 57573 LC/MS Neg 100002913 4648 407.28029 2955-27-3 ursodeoxycholate Lipid Secondary Bile Acid Metabolism 1605 LC/MS Neg 1135 5055 391.28538 128-13-2 31401 C07880 HMDB00946 ursodeoxycholate sulfate (1) Lipid Secondary Bile Acid Metabolism 52970 LC/MS Neg 100009261 4328 235.11746 ursodeoxycholate sulfate (2) Lipid Secondary Bile Acid Metabolism 52971 LC/MS Neg 100009262 4538 235.11746 valerate Lipid Short Chain Fatty Acid 33443 LC/MS Neg 1136 1718 101.0608 109-52-4 7991 C00803 HMDB00892 valerylglycine Lipid Fatty Acid Metabolism(Acyl Glycine) 36768 LC/MS Neg 100001451 2071 158.08226 24003-66-5 4737557 HMDB00927 valerylphenylalanine Amino Acid Phenylalanine and Tyrosine Metabolism 44577 LC/MS Neg 100004533 4176 248.12921 valine Amino Acid Leucine, Isoleucine and Valine Metabolism 1649 LC/MS Pos Early 566 2479 118.08626 72-18-4 6287 C00183 HMDB00883 valylglutamine Peptide Dipeptide 42079 LC/MS Pos Early 100003640 2295 246.14484 42854-54-6 5253209 valylglycine Peptide Dipeptide 40475 LC/MS Pos Early 100003641 2444 175.10772 686-43-1 136487 HMDB29127 valylleucine Peptide Dipeptide 39994 LC/MS Pos Early 100003210 3138 231.17032 22906-55-4 352039 HMDB29131 vanillactate Amino Acid Phenylalanine and Tyrosine Metabolism 54910 LC/MS Neg 100006129 1625 211.06119 2475-56-1 160637 HMDB00913 vanillate Xenobiotics Food Component/Plant 35639 LC/MS Neg 100001634 1100 167.03498 121-34-6 8468 C06672 HMDB00484 xanthine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 3147 LC/MS Pos Early 1004 1032 153.04071 69-89-6 1188 C00385 HMDB00292 xanthosine Nucleotide Purine Metabolism, (Hypo)Xanthine/Inosine containing 15136 LC/MS Neg 100000299 1075 283.0684 146-80-5 64959 C01762 HMDB00299 xanthurenate Amino Acid Tryptophan Metabolism 15679 LC/MS Neg 100000015 1476 204.03023 59-007 5699 C02470 HMDB00881 xylose Carbohydrate Pentose Metabolism 15581 LC/MS Polar 826 1727 195.05103 609-06-3 135191 C00181 HMDB00098 METABOLITES_END #END