Metabolite Pubchem ChEBI CAS KEGG RI LB_1_1 LB_1_2 LB_2_1 LB_2_2 LB_3_1 LB_3_2 LPM4H_1_1 LPM4H_1_2 LPM4H_2_1 LPM4H_2_2 LPM4H_3_1 LPM4H_3_2 LPM20H_1_1 LPM20H_1_2 LPM20H_2_1 LPM20H_2_2 LPM20H_3_1 LPM20H_3_2 phosphoric acid 1004 CHEBI:26078 7664-38-2 C00009   950.63 -0.043166042 0.408611659 -1.436416067 1.143848634 -0.141320759 1.83323639 0.293376524 -0.621959959 -0.800433064 0.86535928 0.283289481 1.318640847 -2.068391147 -1.03326536 -0.468019367 -0.556149106 0.514079622 0.508678435 phosphoenolpyruvic acid 1005 CHEBI:44897 138-08-9 C00074   1275.61 1.089115143 0.870653291 -0.249342267 -0.727558695 -1.46685778 -1.296272407 -1.220390347 -0.567013672 -0.709809913 -0.893603827 -0.007982697 -0.578170204 1.071078479 0.215021787 1.481754197 0.475527016 1.709603433 0.804248462 pyrophosphate 1023 CHEBI:29888 14000-31-8 C00013 1345.56 -0.317246971 0.445403333 -0.709244701 -0.759697397 -0.572708278 -0.971143018 -0.970804624 -0.254525605 -1.065162088 -0.221878084 -0.303365289 -0.583311297 2.844979216 0.891224541 1.511867717 0.551666634 0.497893915 -0.013948003 putrescine 1045 CHEBI:17148 110-60-1 C00134 1413.8 -1.324758209 -1.417948596 -1.19432979 -1.44867905 -1.235576814 -1.167392059 -0.143591182 0.042004614 0.74253448 0.675953149 0.385367801 0.356296107 1.031596778 1.060241365 0.98433814 0.840584228 0.960706256 0.85265278 pyruvic acid 1060 CHEBI:32816 127-17-3 C00022 721.67 1.571947715 0.847018199 1.483399224 0.725888092 1.6020669 0.878895707 0.099933535 0.592088573 -0.41807585 -0.953336271 -0.286701345 -0.475178958 -0.672566183 -0.5012805 -0.766449665 -1.047978242 -1.258462998 -1.421207934 L-(+) lactic acid 107689 CHEBI:422 79-33-4 C00186 732.96 -0.1501733 -0.651626293 -0.90865572 -0.238656748 -0.836048682 -0.589145623 -0.520136613 -0.462708494 -1.208023659 2.326712563 1.384245811 2.21216254 -0.154553879 -0.109382876 0.149887877 0.323460889 -0.541461103 -0.02589669 myristic acid 11005 CHEBI:28875 544-63-8 C06424 1524.35 0.703488744 -0.047758834 0.648105562 -0.002385655 -1.22849508 -1.718590767 -0.795159835 -1.013025204 0.356841743 -0.751596447 1.511599662 0.753963487 1.796697181 0.800856374 -0.381261564 -0.633279368 spermidine 1102 CHEBI:16610 124-20-9 C00315 1929.05 1.774852029 1.593389697 1.438999256 1.179581188 0.981873559 1.138475518 -0.84276597 -0.781894987 -0.625248588 -0.696009811 -0.737807263 -0.795457875 -0.558116711 -0.596147645 -0.533400117 -0.696695634 -0.574411638 -0.669215008 succinic acid 1110 CHEBI:15741 110-15-6 C00042 989.72 -2.042031354 -2.051947453 -0.924342306 -0.523994449 -0.349213039 0.300620217 0.864096926 0.565896755 0.629506015 1.658203734 0.478129195 1.397702738 -0.316788444 -0.050977482 -0.54594428 0.14791096 0.090712 0.672460266 thymine 1135 CHEBI:17821 65-71-4 C00178 1076.08 -0.621738408 -0.974270688 -0.72946679 -1.025583891 -1.747206738 -1.697003375 -0.592201973 -0.342905115 1.608239883 1.232979734 0.687376432 -0.017258725 0.647997383 0.654188648 0.728011268 0.441059082 0.863260069 0.884523206 uracil 1174 CHEBI:17568 66-22-8 C00106 1012.87 -0.702580345 -1.098902483 0.242719908 -0.161185814 -1.772282805 -1.576246128 0.287753272 0.636346288 1.8338028 1.464423143 1.377271751 0.890454021 -0.200509825 -0.359528945 0.112748378 -0.800627885 0.093740039 -0.267395369 urea 1176 CHEBI:16199 57-13-6 C00086 923.79 -1.238902554 -1.215919624 -0.836294924 -0.864970583 -1.268319803 -1.006884252 0.517660754 0.858762198 1.18285563 1.075324303 0.528919482 0.429511801 1.236854282 0.601403288 urocanic acid 1178 CHEBI:27248 104-98-3 C00785 1573.62 -1.204584823 -1.204584823 -1.204584823 -1.204584823 -1.204584823 -1.204584823 -0.230738588 -0.065113175 0.2066024 1.093622575 -0.03965704 0.787965486 0.28512655 0.671784602 0.551108762 1.501562873 0.882267853 1.582976638 xanthine 1188 CHEBI:17712 69-89-6 C00385 1689.29 0.083609488 -0.677329328 -0.786315649 -1.233126159 -1.004442774 -0.902319333 -0.673282239 -0.017740253 -0.086673854 -0.385757781 -0.738812193 -1.036584503 1.268008529 0.900914218 1.660723557 0.705055008 1.904902844 1.019170421 L-homoserine 12647 CHEBI:15699 672-15-1 C00263 1128.05 -0.867739719 -0.882537775 -0.544902683 -0.525521593 -0.700830873 -0.875214627 2.136142688 2.459253693 -0.507257697 -0.608045717 0.306964395 0.168668949 0.341578134 0.351376676 -0.074579818 -0.177354033 adenosine 60961 CHEBI:16335 58-61-7 C00212 2302.86 -0.538164 -0.388669492 0.886881303 0.597864554 -0.815358261 -0.69008243 -1.125730654 -0.753884753 -1.001447591 -1.056963472 1.633390217 1.35916444 0.870358474 1.022641665 2'-deoxycytidine 5'-monophosphoric acid 13945 CHEBI:15918 1032-65-1 C00239 1470.78 -0.217562426 -0.6170056 0.085347147 -0.085120681 -0.666667369 -0.688583734 -1.348318121 -1.260231905 -1.065425457 -0.958488949 1.010404029 0.765412053 1.070152231 1.080040246 1.265218096 1.630830439 adenine 190 CHEBI:16708 73-24-5 C00147 1541.2 1.013084116 1.16537907 1.18573575 0.863786471 -0.48106921 -0.141962604 -1.449915708 -1.359668826 -1.03831385 -1.276490161 -1.047107615 -1.294805803 0.819754423 0.517844367 0.774581745 0.218728903 0.868514748 0.661924185 Beta- alanine 239 CHEBI:16958 107-95-9 C00099 1310.68 1.307736371 -3.299811834 1.793279598 1.13832786 0.936196256 1.421887428 -0.669170267 -0.527105424 -0.166241378 -0.092614861 -1.353082497 -0.623269518 -1.090146529 0.246146199 -0.816562291 -0.862058877 -1.040325738 0.397003668 L-glutamic acid 33032 CHEBI:16015 56-86-0 C00025 1297.52 -0.903396334 -0.891421218 -0.598530259 -0.675493 -0.87305204 -0.834048742 -0.904140621 -0.809898552 0.155738038 -0.004747579 -0.723790202 -0.725843002 1.235663287 1.171200852 1.118031824 0.942358469 1.750399646 1.570969434 1,3-diaminopropane 428 CHEBI:15725 109-76-2 C00986 1458.24 0.522599225 0.48791372 1.339671304 2.253463817 1.110708364 1.799334679 -0.452391645 -0.521955709 -0.389069685 -0.443897236 -0.419250579 -0.396663172 -0.81507718 -0.81507718 -0.81507718 -0.81507718 -0.81507718 -0.81507718 glyceric acid 439194 CHEBI:32398 473-81-4 C00258 1008.41 -0.889317433 -0.901264664 -0.890480899 -0.892447387 -0.933058123 -0.92983336 -0.218251129 -0.151918603 -0.168816435 -0.211665203 -0.245523349 -0.327372423 0.395238141 0.325665921 0.948454649 0.560334808 2.373159712 2.157095779 6-deoxy-D-glucose 439746 CHEBI:28140 7658-08-4 C02522  1415.23 -1.311971241 -1.371217546 -0.335461902 -0.476619675 -0.243624341 -0.180739409 -0.376362355 -0.694704813 0.582572318 0.415722932 0.309863634 -0.23409823 2.027020836 1.889619794 citramalic acid 441696 CHEBI:29003 597-44-4 C00815 1150.48 -1.143426752 -1.194083786 0.058170156 0.457647103 -0.477196296 -0.133602902 -1.104881172 1.115786506 -0.945271311 -0.475236351 1.38027854 2.841140962 -0.138628401 0.055205111 -0.405231145 0.004698842 -0.111993254 0.216624152 D-glucose-6-phosphate 439958 CHEBI:15954 56-73-5 C00668   2013.92 0.844770755 0.91664846 1.286931015 2.262490044 0.600550009 1.574809601 -0.684340589 -0.421126803 -0.616197746 -0.062898781 -0.674598892 -0.025427572 -0.811358587 -0.630826636 -0.902082226 -0.607363203 -1.076125161 -0.973853688 palmitoleic acid 5282745 CHEBI:59265 373-49-9 C08362 1701.83 2.041356429 1.550524606 0.682306373 0.400751718 1.411805987 1.485973036 -0.431484982 -0.590999931 -0.111378187 -0.299303056 -0.583211783 -0.613577373 -1.060259282 -1.017843422 -0.632706131 -0.655950313 -0.873394995 -0.702608693 oleic acid 965 CHEBI:16196 112-80-1 C00712 1892.45 -0.109705265 0.093273097 0.600164417 0.976912962 1.8150768 2.677642409 -1.081339393 0.111019839 -0.809592405 0.1306152 -0.881318821 -0.447263088 -0.608832386 -0.425079661 -0.698675268 0.229701176 -0.92901319 -0.643586422 4-guanidinobutyric acid 500 CHEBI:15728 463-00-3 C01035 1207.33 -0.793825538 -1.113368072 -0.521872733 -0.69115223 0.13716953 0.201112172 -1.239304555 -1.034483591 0.936733452 2.210411578 -0.534987146 -0.536911398 1.230410122 1.323543658 0.314266748 0.112258002 stearic acid 5281 CHEBI:28842 57-11-4 C01530 1916.02 -1.385624904 -1.57305877 -0.050681277 1.23772203 -1.182919995 -0.571169307 -0.819323747 1.200089818 -0.627708524 1.054469521 0.260011717 1.838383033 -0.548989936 0.226742661 0.314732953 1.224268969 -0.574078077 -0.022866164 tyramine 5610 CHEBI:15760 51-67-2 C00483 1587.63 0.426139723 -0.032461042 0.514565148 -0.00521385 0.703035092 1.018491531 -1.579909625 -1.318015092 -0.486940435 -0.788394073 -1.238161554 -1.562085001 0.241218386 -0.142279726 1.296093892 0.106736333 1.681423182 1.165757111 L-cysteine 5862 CHEBI:17561 52-90-4 C00097 1230.5 -0.837880967 -0.815348861 -0.883296299 -0.865936706 -0.832845631 -0.828105053 -0.308922552 -0.20464788 -0.683325683 -0.717113642 -0.458280668 -0.358924504 0.828590239 0.699092073 1.467645968 1.183971988 1.808187362 1.807140816 L-alanine 5950 CHEBI:16977 56-41-7 C00041 777.72 -1.518796474 -1.09844922 -1.206990675 -1.324303113 -1.113054194 -1.050787814 -0.50272495 -0.127872421 0.957583892 0.750411661 0.237828264 0.303283641 0.93639969 1.022761309 0.7331654 0.456359923 1.525219371 1.019965709 L-serine 5951 CHEBI:17115 56-45-1 C00065 1040.14 -0.957575384 -0.936687887 -0.856303566 -0.836910146 -0.896584483 -0.862871589 -0.573183302 -0.300018624 -0.033732618 -0.030818427 -0.676748011 -0.470550543 0.412330835 0.813631139 1.135745342 2.163907252 1.234531962 1.671838051 L-aspartic acid 5960 CHEBI:17053 56-84-8 C00049 1195.62 -1.125137757 -1.168953899 -1.059489808 -1.119744658 -1.105774262 -1.096693727 -0.636454325 -0.561222734 0.608421767 0.661928639 0.441583396 0.040432491 0.911069534 0.510329941 0.955155446 0.376346424 1.574674933 1.793528601 L-lysine 5962 CHEBI:18019 56-87-1 C00047 1595.81 -0.860879101 -0.873994195 -0.827659361 -0.838960725 -0.864930117 -0.855571077 -0.504515209 -0.394046836 -0.373843561 -0.463719456 -0.573164215 -0.598944168 1.231709353 1.010602876 1.856545377 1.385491644 1.392652284 1.153226488 cytosine 597 CHEBI:16040 71-30-7 C00380 1197.86 -0.461086279 -0.462291992 -0.594039598 -0.59969259 -0.844571282 -0.868562364 -0.850369184 -0.888169175 -0.82462876 -0.88874917 0.961454915 0.976754914 1.235142301 0.866179697 1.62073628 1.621892287 fructose 439709 CHEBI:28645 53188-23-1 C02336 1547.68 0.503990193 0.162072518 2.600721745 2.158772563 -0.124387986 0.116484709 -0.578103935 -0.306561835 -0.374673351 -0.624560489 -0.438447368 -0.294896473 -0.878914704 -0.51000148 -0.701158514 -0.710335594 L-tyrosine 6057 CHEBI:17895 60-18-4 C00082 1612.33 -0.949906575 -1.029745778 -1.003577122 -1.064956301 -1.117218768 -1.080584222 -0.711750339 -0.511749242 0.434481044 0.155355645 -0.118463053 -0.29600558 1.052546676 0.84252374 1.671188768 1.001798338 1.546392604 1.179670166 L-leucine 6106 CHEBI:15603 61-90-5 C00123 831.85 -1.043450728 -0.64474804 -1.14555297 -1.019579045 -1.093566358 -1.102859932 -0.821358089 -0.752189094 0.693669059 0.648818507 -0.26205865 -0.330236236 0.829412402 0.752102924 1.36389074 0.992858537 1.417491108 1.517355865 L-methionine 6137 CHEBI:16643 63-68-3 C00073 1195.24 -1.050710491 -1.004183511 -1.223262865 -1.273292882 -1.055260786 -1.043700013 -0.60565266 -0.410311871 1.269180264 1.032342407 -0.228767223 -0.211815837 0.708069137 0.457892594 1.150602765 0.848760613 1.414315859 1.225794502 L-proline 145742 CHEBI:17203 147-85-3 C00148 850.44 -1.303122113 -1.322830604 -1.091934982 -1.128076986 0.57931367 0.272412896 -0.611330715 -0.556025302 0.233624959 1.58366093 0.421182399 0.913675332 1.452332389 0.557118129 D-glucose 5793 CHEBI:4167 50-99-7 C00031 1571.62 -0.954279234 -0.941258377 -0.942872631 -0.817945999 -0.964676928 -0.835512879 -0.436887128 0.876581397 0.129953372 0.960107165 1.41575406 2.81064745 -0.066582038 0.065122087 -0.327153474 0.023127748 -0.218808552 0.224683961 L-ornithine 6262 CHEBI:15729 70-26-8 C00077 1495.79 -0.853540598 -0.897733532 -1.156203153 -1.184939626 -1.053573348 -0.991230811 -0.693937525 -0.529030936 1.165879456 0.758895062 -0.46546307 -0.509744742 1.145281084 0.820781736 1.706882662 1.089247088 0.911003851 0.737426401 L-histidine 6274 CHEBI:15971 71-00-1 C00135 1553.34 -0.793453022 -0.770318915 -0.769298109 -0.779906981 -0.759634891 -0.757161157 -0.64135911 -0.627975898 -0.252344142 -0.009861882 -0.620003587 -0.396916651 0.34357516 1.033408664 0.329822454 1.280456371 1.708988451 2.481983243 L-valine 1182 CHEBI:27266 72-18-4 C00183 891.94 -1.167230878 -1.063713705 -1.165593401 -1.169048318 -1.197044145 -1.188135185 0.283465643 0.364317055 1.473837755 1.398918637 1.597488287 1.365942091 -0.173434039 -0.052093186 0.152980533 0.056625433 0.253511706 0.229205716 L-threonine 6288 CHEBI:16857 72-19-5 C00188 1063.93 -0.597775787 -1.344484265 -0.591270665 -1.07509384 -1.02643586 -0.830669241 1.115432687 1.25398482 1.078190436 0.904015727 1.739810054 0.82877392 0.144942705 -0.241194769 -0.486457806 -0.871768116 pantothenic acid 6613 CHEBI:46905 79-83-4 C00864 1666.15 -1.066810304 -1.339364136 -0.822945328 -0.984929373 -1.17780117 -1.211484313 0.40781374 0.434706958 0.838605894 0.624298396 0.624602841 0.173785242 1.520843916 2.309776007 -0.10772209 -0.189084961 -0.041514609 0.007223289 dihydroxyacetone phosphate 668 CHEBI:16108 57-04-5 C00111 1430.99 0.794777084 2.014380377 2.488657185 0.956877778 0.403474667 0.713967242 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 -0.614344528 porphine 66868 CHEBI:8337 101-60-0 C05113 1000.02 -0.749513846 -0.958386307 -1.101806393 1.760681931 -0.668305918 -0.247523294 -0.431770109 0.736651987 -1.287835327 1.689680685 0.153494009 -0.730356066 -0.193735699 -0.685803088 0.373950244 2.051248352 0.121537373 0.167791465 adenosine-5'-monophosphate 6083 CHEBI:16027 61-19-8 C00020 2722.66 0.491145874 0.60452884 0.988034522 0.937753901 -0.673676654 -0.511871708 -0.914508014 -0.870162448 -1.383913449 -1.500412847 -1.04211705 -1.080940906 0.341382239 0.138495237 1.533126469 1.442857947 0.511378146 0.9888999 N-acetyl-L-glutamic acid 185 CHEBI:17533 1188-37-0 C00624 1432.89 -1.196442516 -1.225055786 -1.203122433 -1.136376449 -0.651272131 -0.621112686 -0.569851703 -0.454816822 0.609995464 0.305046528 0.851574831 0.781200791 1.96191351 1.135878456 0.864273508 0.548167435 glycine 750 CHEBI:15428 56-40-6 C00037 984.61 -1.222648517 -1.409718296 -0.876828049 -1.003293487 -1.463090134 -1.411325761 -0.254167213 -0.116214492 0.464769817 0.345681364 0.32805569 0.171322483 0.995821643 0.893208333 1.311263576 0.94630213 1.213592995 1.087267918 DL-glyceraldehyde 751 CHEBI:15693 56-82-6 C02154 893.82 2.002360566 1.274480433 -0.538981989 -0.625997067 0.459117906 0.563806638 0.752020629 1.022753261 -0.755656615 -0.798428883 1.069258965 1.042417413 -0.793105215 -0.754928366 -1.133296908 -0.784937033 -0.955673378 -1.045210357 glycerol 753 CHEBI:15850 56-81-5 C00116 949.79 2.663973365 1.382846916 1.037502181 0.729691538 -1.001553113 -1.197783236 -0.138354688 -0.460033931 -0.195949453 -0.876421617 -0.105036536 -0.222916534 -0.063510589 -0.628516291 -0.360922714 -0.563015297 glycerol 3-phosphate 439162 CHEBI:15978 57-03-4 C00093 1439.25 2.248811855 1.950710906 1.583960553 1.359375797 -0.308411976 -0.288994795 -0.480903021 -0.47348411 -0.482922224 -0.501884687 -0.508160501 -0.528120087 -0.590537726 -0.595127438 -0.587474202 -0.604315159 -0.603933753 -0.588589433 glycolic acid 757 CHEBI:17375 79-14-1 C00160 748.27 0.399885434 0.527619472 0.863789919 2.233449736 0.767419269 2.167101011 -0.771157477 -0.595586894 -1.042132858 -0.112740961 -0.034694686 -0.333706628 -0.987884123 -0.632342961 -0.868708614 -0.107589746 -1.014606052 -0.45811384 hypoxanthine 790 CHEBI:17368 68-94-0 C00262 1480.69 -0.492434467 -0.774526439 1.086316363 0.609200939 -1.167299909 -0.827939163 0.009884609 0.548678541 2.024907091 1.459194329 1.325208868 0.601679082 -0.849854495 -0.967555417 -0.236890041 -1.255396205 -0.443074077 -0.650099609 L-isoleucine 791 CHEBI:24898 73-32-5 C00407 969.56 -1.188545771 -1.344796736 -1.057966596 -0.879609934 -0.978957479 -0.263292045 -0.52203154 -0.390938149 0.463654572 2.530154804 -0.295290356 0.360959985 0.030412247 0.471533021 0.21741404 1.359932162 0.312051966 1.175315809 2,6-diaminopimelic acid 865 CHEBI:23673 583-93-7 C00666 1663.29 -0.410655051 -0.410073203 -0.982279782 -0.423586961 -1.315475943 -1.197079425 -0.460021149 -0.672076105 0.892868975 0.72051265 0.639590822 0.19977103 1.913821627 1.504682515 malonic acid 867 CHEBI:30794 141-82-2 C00383 1101.95 1.541921223 1.657980715 1.988231267 0.85353636 0.889292818 0.759383602 -0.516621677 -0.156089744 -0.759063442 -0.622379703 -0.600354647 -0.142573022 -0.922201214 -0.473374949 -1.021392473 -0.89437934 -0.69092633 -0.890989442 D-malic acid 222656 CHEBI:30797 97-67-6 C00149 1164.45 -1.146158094 -1.117918928 -0.84753064 -0.874828478 -0.433190902 -0.364619428 -0.019967162 0.09485306 2.219606954 2.010284468 1.25273319 0.985911367 -0.343177783 -0.348398636 -0.578768522 -0.712150114 0.172769584 0.050550064 4-hydroxyphenyllactic acid 9378 CHEBI:17385 306-23-0 X 1317.06 -1.224609581 -1.241178404 -0.964184382 -0.894981393 -1.087224894 -1.026347755 -0.14409785 -0.459094271 0.91078406 1.897503184 0.86680926 0.17637959 0.775844614 0.840701279 0.75012631 0.823570232 nicotinic acid 938 CHEBI:15940 59-67-6 C00253 971.34 0.286367092 -0.108544349 1.492619811 1.065710046 1.206472313 1.417921357 -1.849429607 -1.732279923 -0.303932486 -0.504709954 -0.96595882 -1.240468907 0.220168994 -0.000405641 0.325558403 -0.358612576 0.560379345 0.489144902 citrulline 9750 CHEBI:16349 372-75-8 C00327 1500.23 0.070414993 -0.422792244 -0.274264406 1.754484704 0.03830669 1.406950036 -0.728252105 -0.493419735 -1.156111402 -0.438307665 -1.349515442 -1.121902053 -0.593084769 -0.398549397 0.466327606 2.205078404 0.222498447 0.812138338 palmitic acid 985 CHEBI:15756 57-10-3 C00249 1720.26 -0.727371191 -0.530262678 0.542858262 1.0976547 0.086444583 0.73064871 -1.764306027 1.518511101 -0.508768246 1.782846879 -0.516256998 1.023510344 -0.911331514 0.086558915 -0.634190542 0.733507013 -1.305319875 -0.704733438 D-ribose 5779 CHEBI:47013 50-69-1 C00121 1356.59 -0.545108177 -0.553886123 -0.724359226 -0.534368029 -1.034753777 -1.023763005 0.927539078 2.423488235 -0.363295874 0.073449761 -0.963442129 -0.894832329 -0.397704691 -0.184283223 0.20417148 1.064966513 0.870470199 1.655711318