metabolite_name DUKE-17570 DUKE-17571 DUKE-17572 DUKE-17573 DUKE-17574 DUKE-17575 DUKE-17576 DUKE-17577 DUKE-17578 DUKE-17579 DUKE-17580 DUKE-17581 DUKE-17582 DUKE-17583 DUKE-17584 DUKE-17585 DUKE-17586 DUKE-17587 DUKE-17588 DUKE-17589 DUKE-17590 DUKE-17591 DUKE-17592 DUKE-17593 DUKE-17594 DUKE-17595 DUKE-17596 DUKE-17597 DUKE-17598 DUKE-17599 DUKE-17600 DUKE-17601 DUKE-17602 DUKE-17603 DUKE-17604 DUKE-17605 kynurenate 1.945806059 1.020449586 0.770893591 0.712386462 0.910260314 0.641218856 0.641218856 1.150961587 1.561323388 1.129674735 1.563277008 0.788501548 0.641218856 1.107804333 0.738595423 0.641218856 0.692875628 0.641218856 0.641218856 0.897371492 1.068123002 0.641218856 1.210153752 0.641218856 0.641218856 0.641218856 0.988557365 0.641218856 0.991272137 1.044654184 1 1.063885929 0.641218856 0.641218856 0.984726239 0.641218856 3-phosphoglycerate 3.378095018 2.984045046 0.241958739 0.555943205 1.445154476 0.571376018 0.869126661 2.662228472 1.802909747 0.241958739 2.337385856 0.839459585 0.914558821 0.58647656 1.026368097 3.536125599 2.300480013 0.31234091 0.503580816 1.117416354 1.297014899 0.241958739 0.241958739 0.489127017 1.206904122 0.684751716 1.6497327 0.396453004 0.466989444 0.43162629 0.973631903 1.974456648 1.611895311 0.607225713 2.606869708 0.241958739 cholate 0.629145239 0.475300139 4.83038799 1.159085725 0.403237381 0.139763061 0.3533041 1.545593831 0.331207909 3.588701474 1.390707068 0.835635469 1.503386875 1.122372957 0.820427572 1.177927696 0.688473072 0.569572654 0.115113619 0.329758978 2.448910022 5.014253365 0.984957555 1.061114521 2.253470825 0.32887004 2.374838341 1.015042445 1.525710196 0.515793833 1.284163678 0.9719955 1.362866063 1.3096022 0.711622675 0.536597735 4-hydroxyphenylacetate 1.059730936 1.092037165 1.126826702 1.223350843 0.709785476 0.852494527 0.546622003 1.08092803 3.365085137 0.79544804 1.189389075 0.986879463 0.418271276 1.3206486 0.659732483 0.630064288 1.234196947 1.030666161 0.660900644 0.240470978 0.240470978 1.292450276 0.240470978 0.844742889 0.871084533 0.323193799 1.013120537 0.595615141 1.101583593 2.042510231 1.038332702 1.202617919 0.665410829 0.614344399 1.130934606 0.559781221 hypoxanthine 1.063718447 0.875741142 0.952801572 1.002492889 1.098305846 1.056994078 0.836389082 1.021990303 1.07212757 1.026721572 1.05925867 1.085396095 0.681357554 1.069931089 0.718950455 1.033750508 1.01661754 0.960428785 0.918007273 0.811184505 0.895541307 1.032037813 0.910704708 0.956396976 1.050445772 0.771686145 1.042550638 0.780654726 1.122608458 0.852205501 1.138786519 0.917409084 0.878824442 0.997507111 1.02663879 0.811973168 linoleate (18:2n6) 1.495832197 1.16220893 1.008567055 0.285260643 1.729148165 0.569647182 1.216183244 0.488934696 2.03937297 1.967750096 1.74747037 0.933227256 0.683912566 1.674486315 0.366479751 0.610180464 0.991432945 1.056916085 0.952580144 1.468162571 0.584602739 1.72362252 0.606412401 0.38072018 2.110276383 0.991193536 1.49979384 0.621195983 1.171768769 1.999567448 1.035500047 0.6721043 0.551410148 0.55547776 1.331845581 0.528970845 laurate (12:0) 1.528660995 1.986634769 0.617920091 0.588638739 1.936426802 0.55893743 1.092793206 0.941686543 1.226209968 0.621202798 1.071897992 1.091641305 1.073066957 2.076485104 0.964012593 0.928326895 1.142084119 0.672459326 0.786694261 1.323707074 0.974635224 0.645892661 0.857000286 1.025364776 1.79298664 1.242421836 1.782029629 0.517615108 1.22894191 0.696879135 1.284928792 0.677156248 0.70863933 0.66011449 1.965191518 0.820003903 N-formylmethionine 1.138434204 1.010339092 1.297943522 1.140910294 1.422239444 1.023721317 0.789929309 1.203077156 1.130646808 0.82794012 0.897374589 0.67676634 0.529798133 0.989660908 0.691792991 0.959276831 1.015187313 1.411805844 0.896505122 0.755471969 1.012645069 1.294333346 0.850546252 0.889001247 0.913743243 0.639861263 1.347663781 0.805948286 1.190035157 1.204882244 1.273834726 0.905284845 0.856415151 1.076881639 1.297867917 0.817393112 S-adenosylhomocysteine (SAH) 0.697855059 1.115458349 1.288188707 1.493333029 0.751458908 1.313912029 0.979749543 0.50838954 0.563524308 0.975734017 1.022035769 0.591228015 0.285580326 0.670296231 1.132287053 1.020250457 0.742777615 1.750220597 1.389377679 0.905129207 1.084638047 1.270680101 1.371028323 1.53636304 0.329643879 0.817660329 0.937774748 1.23725427 0.693756256 2.371644911 0.788074344 1.036668482 0.758012657 1.1085213 0.795123189 2.466389649 arachidonate (20:4n6) 2.0193821 1.196641901 0.98041434 0.31961623 2.08571114 0.742837689 1.01958566 0.68500136 1.777100199 2.333410737 1.635354456 0.597080748 0.539881376 1.558287702 0.233478675 0.588178733 1.158500021 1.135044992 0.967487868 1.245528968 0.571388415 2.500986526 0.596227152 0.296001765 2.558763223 0.591436139 1.572462864 0.68823963 1.892305532 2.27939925 1.023705025 0.666602292 0.720457242 0.720748843 1.603849596 0.42891841 3-(4-hydroxyphenyl)lactate 0.781603866 1.148081929 1.559963885 1.131612454 0.933496319 0.793362623 1.393291813 0.951862516 0.858390799 1.962186834 0.875759125 1.737630959 0.500716644 0.698702672 1.914675514 1.155618157 0.873579161 0.99984936 0.880465622 0.653726712 0.701796455 1.282523923 1.211148137 1.00015064 1.139352094 1.497003221 0.981661244 2.469209254 0.990493553 2.314495514 1.158821706 2.131442624 0.753143053 0.743510145 0.760533439 1.270722564 dehydroascorbate 1.300649408 1.483741202 0.642320959 0.789910309 1.598832916 0.44273539 0.459907787 0.907946951 0.792263712 1.298711526 1.77480281 1.147934105 0.213629774 0.931885607 0.620804657 1.287367292 1.473124582 1.033559117 0.521196044 1.517124313 1.512386662 0.537724294 1.313341813 1.352894213 1.071041176 0.455836057 0.641662297 0.732359916 1.522232121 1.140256969 0.707479537 1 1.539714797 0.442769866 0.213629774 0.381614067 behenate (22:0)* 0.914218639 1.658846738 0.978731777 0.368138433 2.3710526 0.911667471 0.388362327 1.004983035 1.274598397 0.715639084 2.487482479 0.886414742 0.589702256 3.03198743 0.444909847 1.228168479 1.051648167 1.003702927 0.310176235 2.34564834 0.963709734 1.002758678 1.134384748 0.705032961 1.82126664 0.935835726 2.217757425 0.96883582 1.127529612 0.660759549 3.188115352 0.997241322 0.795400432 1.626870052 3.465573072 0.334826227 flavin adenine dinucleotide (FAD) 0.606799866 0.926478089 1.184890482 0.921668926 0.815371836 0.878532185 0.606799866 0.606799866 0.606799866 0.606799866 0.606799866 1.248342296 0.606799866 0.865736895 0.940934727 0.838747286 1.460761597 1.180868273 1.205671898 0.974715458 1.12782174 1.655168394 0.606799866 0.842419738 0.998324079 0.633410571 1.001675921 0.606799866 1.108497646 1.091272097 0.693423104 1.263935645 1.74730031 1.455107186 1.328757341 0.794794445 glycocholate 0.278046428 0.955459088 0.778080068 1.613405769 0.761210564 1.74557012 0.29737595 1.115384871 0.451104307 1.120613829 2.429146092 1.318630085 0.209870963 1.494265487 0.712303973 2.323780391 0.421385096 0.411103435 1.292443595 0.621777979 1.044540912 0.386524107 0.430281338 1.752711373 1.868119934 0.233912044 2.201039158 0.26294897 1.719338145 1.776079645 1.497322504 0.655363473 3.694961607 0.804492091 1.872579427 0.305540631 guanosine 5'-monophosphate (5'-GMP) 0.358953114 1.166593855 1.315115269 0.990459117 0.989992116 0.893975686 0.992171455 0.395203447 0.358953114 1.1675379 0.358953114 1.539727733 0.358953114 0.486750727 2.262665522 0.358953114 0.69107124 1.915754006 1.067092491 0.630431399 0.959079656 1.182060128 0.668097799 0.886257614 0.867893925 1.007828545 0.358953114 1.241956785 0.414465987 2.006171445 0.358953114 1.347072204 1.869756908 1.22105723 0.764360284 1.177134019 histidine 1.084492229 0.854623795 0.712941316 1.238784552 1.081045176 1.020024562 1.016891524 0.958660669 0.925649772 0.911682528 0.876145955 1.045567308 0.672288707 0.897883078 0.878707023 1.070799734 0.983185628 1.033467334 0.891344176 0.747999325 0.938357258 1.024393744 0.853113743 1.058435497 1.050156079 1.027561632 1.05996 0.948188819 1.026124736 0.937897771 1.069461021 1.016814372 1.124578847 1.058929143 0.895872349 0.84682165 inosine 0.914769132 1.216412913 1.184548191 1.159542142 0.861286143 1.117955287 1.033156255 0.992522368 0.837068347 0.905321467 1.075518862 0.895916498 0.541062699 0.970863984 0.874662333 1.1620573 0.943294296 1.064984735 0.919183625 0.960339143 1.045083966 1.007477632 1.117659927 1.227385439 0.75871674 0.788644561 1.053601151 0.924726535 0.935774647 1.158366778 0.889667232 1.092488379 1.075841007 1.186814604 0.890722876 1.101879452 inosine 5'-monophosphate (IMP) 0.071521786 1.653907081 1.952192962 1.640964446 0.401431277 1.190035604 1.194495727 0.260853202 0.022699888 1.035512637 0.052129833 1.2296048 0.134041732 0.443330705 2.548630437 0.283278216 0.555301174 2.147855706 1.40078565 0.813609459 0.964487363 1.220239541 0.644251575 1.46203053 0.53725306 0.852607831 0.2403221 1.630775979 0.167973846 2.449892036 0.083873388 1.326779463 1.57969023 1.713041628 0.462277428 1.60412443 malate 0.95643399 0.690982751 0.617133654 1.151367448 1.540771039 1.122446939 0.782963677 1.218286709 1.201249043 1.151825491 1.145806362 1.445950683 1.19406199 1.844337517 0.673679059 1.138304686 1.538988446 0.584656579 0.671267659 1.340951928 0.886998741 0.573700306 0.75750445 0.450348485 0.998708897 1.530932898 1.127097527 0.708990431 0.756322854 0.477631734 1.001291103 0.96521103 1.67098044 0.878906392 1.399476663 0.39273856 palmitate (16:0) 1.394972887 1.084780482 0.5695665 0.488092945 1.634309448 0.587935442 1.210074244 0.615622479 1.47500955 0.97012798 1.394847103 1.02987202 0.762987382 1.424684893 0.478730241 0.74617868 1.057785988 0.571605966 0.724237924 1.257217251 0.723928689 1.040328065 0.807638601 0.724729948 1.841964719 1.234272316 1.646557788 0.738873466 1.256174182 1.116076868 1.044545691 0.574727799 0.657446089 0.662689329 1.609174033 0.655225918 nicotinamide adenine dinucleotide reduced (NADH) 0.456508667 1.656816314 1.157696913 0.707274173 1.145929401 0.61038628 0.439262318 0.900513919 0.193210286 1.130458692 0.457003697 1.26378648 0.252195145 1.26966446 1.113699286 0.881991004 1.486260742 0.607718199 0.513163359 0.979470393 1.522041558 1.168530395 1.24244761 0.453629173 1.30832477 0.676440772 1.020529607 1.27498618 0.712149385 1.314755543 0.32757088 1.195578576 1.534200127 0.65924641 1.06895016 0.551183654 stearate (18:0) 1.507107558 0.903197972 0.741644356 0.577983823 1.680314535 0.728672481 1.323447155 0.667949073 1.589043883 1.109011365 1.774349707 0.991485673 0.683198629 1.500538508 0.462016538 0.954026255 1.188397587 0.705817836 0.681867517 1.498578677 0.888418653 1.197937711 0.94492085 0.797281501 2.154656536 1.292901759 1.959547061 0.920845427 1.521712943 1.203037315 1.199296882 0.624677121 0.863662907 1.008514327 1.997580775 0.705369115 palmitoleate (16:1n7) 3.089987069 3.176633451 0.294296658 0.25130385 4.469135987 0.42464593 2.219841509 0.761871766 2.762218556 0.531847667 2.179539083 1.530634219 1.0886272 4.006670906 0.490054986 0.670957601 1.7014175 0.294973258 0.95809824 2.128246969 0.691535371 0.666710828 1.04190176 0.850302512 5.004454137 1.820533838 2.833334154 0.251884503 1.61205775 0.65489118 2.032092776 0.355045909 0.447687963 0.263320606 2.936715491 0.602885894 phosphate 0.976330243 0.915754946 0.939660093 0.937254817 0.990735888 1.064710041 0.922931636 0.997359011 0.927044253 1.06444515 1.048217346 1.126773857 0.804300447 1.060652915 0.947680291 1.038718383 1.055631492 0.973485785 0.958732249 0.890969242 1.097234598 0.931093998 1.001494998 1.006244058 1.077024085 0.90066072 1.006361502 1.028822241 1.006140589 1.004154692 1.014651767 1.115368861 0.998505002 0.993847926 1.031164986 0.902609769 myristate (14:0) 2.384840938 2.334153894 0.385261784 0.408700628 3.182881129 0.408091179 1.849814102 0.650682883 1.981257629 0.561862732 2.012433098 1.381564557 1.165318385 2.885505923 0.56754824 0.61890583 1.367357314 0.335566891 0.732933633 1.87679702 0.741728432 0.594347499 0.834681615 1.205042056 3.809335051 2.026683423 2.547999845 0.387947968 1.437497952 0.700536613 1.481077575 0.395601898 0.501418156 0.372477726 2.206138529 0.747792375 uridine 1.000262195 1.08588699 1.129078329 1.090511651 0.968817592 1.07704677 1.024549109 0.869735188 1.05246793 0.939104932 1.196484983 0.875607139 0.740770213 0.957879498 0.844156867 0.902307814 0.977434652 1.053543707 0.960232596 0.93223682 1.085148916 1.059516745 1.055131018 1.097233069 0.743574612 0.806702323 1.016999322 0.906041268 0.999737805 1.020032148 1.04041275 0.951410154 1.00343553 1.064552083 0.951147459 0.988285456 2'-deoxyuridine 1.780522565 0.988093257 1.011906743 0.89644008 1.255028216 0.666353995 0.545670757 1.383530266 1.569396493 0.657657685 2.658014736 0.801458463 0.416799552 1.50759036 0.500295021 1.110676733 1.101641527 0.671219571 0.619870796 0.864414421 1.412899224 0.816503018 1.115984084 0.916471247 1.074959529 0.507835454 1.5508601 0.485952464 1.360436934 0.825961844 2.719851128 0.770951783 1.949897877 1.203673389 1.581372831 0.527896879 thymidine 1.45391833 1.338478031 1.181271736 0.960555829 1.232086807 1.093805728 0.760635683 1.066366597 1.474459094 0.931076712 1.816943278 0.967190811 0.491389622 1.398832042 0.602838866 0.92437127 1.218266584 0.865322447 0.876193416 1.000696212 1.176304307 0.88451776 1.156862383 1.050444317 0.770354129 0.671361203 1.351177604 0.766403336 1.04691964 0.999303788 1.706753925 0.795852255 0.880879005 0.983180195 1.285570969 0.69184996 caprate (10:0) 1.791943293 1.880193685 0.90835491 0.759330726 1.791915071 0.753210224 1.129489633 0.949987506 1.345764467 0.726202665 1.09728595 1.170308241 0.960830567 1.618804393 1.124548791 0.864618546 1.223208041 0.813231874 0.919521176 1.242130616 0.940366776 0.814122763 0.802815184 1.211636604 1.145019941 1.113304948 1.678737933 0.549027249 1.039169433 0.767778209 1.150661881 0.725559497 0.693905066 0.766955715 1.851439119 0.96054767 margarate (17:0) 2.368803405 1.726734649 0.60668922 0.399557073 2.821791922 0.421461191 1.975299731 0.7478363 2.492788376 1.118991383 2.417591112 1.400329529 0.799593273 2.445491849 0.453537939 1.023398774 1.467049745 0.546501917 0.604935456 1.72335447 0.827376385 0.861261096 0.976601226 0.819017881 2.947151706 1.991307795 2.815867888 0.642481331 1.655011628 0.822567418 1.69600105 0.465015086 0.760747717 0.437633308 2.23118385 0.535017997 nonadecanoate (19:0) 2.220213475 1.783604991 0.475977827 0.388127198 2.734899399 0.336196117 0.844191251 1.267465479 2.297891226 0.791718513 2.45420694 0.82509764 0.426055742 3.416242104 0.344969765 1.692108561 2.079503529 0.486967669 0.362381486 1.979840019 1.272737534 0.762439233 1.462911681 0.647508572 3.367289185 0.920950677 3.146281128 0.644197231 2.631237403 0.59997151 2.473902003 0.428234845 1.079049323 0.511939582 2.548461222 0.399245899 arachidate (20:0) 1.357854547 1.180639083 0.663272906 0.471768604 1.811557411 0.959252369 0.977205398 0.920081109 1.842448772 0.953529328 1.588339045 0.69179543 0.625739319 2.044156923 0.427617893 1.148799629 1.723024735 0.597256351 0.640735105 1.642667994 0.818729152 1.022794602 1.141557206 0.661507055 2.252355414 0.887718417 1.830012125 0.872840539 1.838226096 1.07459763 1.40836653 0.686215022 1.076162147 0.963736093 2.232174658 0.662126269 heptanoate (7:0) 0.107368731 1.995471405 0.935612133 1.577901347 2.758208387 0.452370035 0.800199238 2.723576502 1.156180902 0.700300712 0.840247145 0.775536689 0.502627055 1.388244193 0.470239692 0.107368731 0.786037492 0.308330068 2.120146191 1.3615769 0.375376507 0.107368731 0.107368731 0.592427705 0.972755509 0.107368731 0.655963989 0.107368731 2.046741921 1.101484277 2.056399792 0.107368731 1.837180703 1.491489727 1.027244491 2.9676732 caproate (6:0) 0.876840966 0.424776276 0.424776276 0.82183022 0.816753365 0.646248641 0.424776276 0.424776276 0.424776276 0.682537049 1.166106826 0.662987712 0.424776276 2.066244148 0.424776276 0.821962948 0.424776276 1.36215663 1.421823073 1.991048502 0.893460072 0.805458704 1.148081311 0.424776276 1 1.246619259 1.839391186 1.453871836 0.745572748 0.657928725 0.933771166 1.557683178 0.424776276 2.728050069 3.160881928 1.411457509 caprylate (8:0) 0.998510206 1.044969894 0.981595029 1.186063071 1.161898662 0.945283162 1.011558641 1.011026978 1.106374519 0.917850639 1.179813692 1.091948606 0.713636418 1.095541765 0.996464763 0.866053164 0.998985239 1.19146084 1.096412647 0.988054098 0.932764923 1.387857856 0.896501586 0.931871137 1.176475891 0.970282842 1.197872776 0.740530784 1.085716614 0.93088106 0.993763225 0.997800903 1.001014761 1.05073174 1.195240995 0.815215601 pentadecanoate (15:0) 2.330517847 2.596385757 0.383736738 0.295831901 3.689547008 0.366421384 1.279760736 0.864694613 2.500389099 0.720297296 2.14860091 0.995811732 0.622092762 3.849869163 0.304495077 1.04403221 1.540379006 0.341158323 0.573874201 1.738469248 1.004188268 0.73630371 1.094705032 0.563859906 2.953785371 1.360314382 3.077403311 0.329620292 1.84936576 0.62421378 2.133681576 0.314815506 0.701590544 0.344393824 2.384077665 0.456681314 xanthine 1.023366662 0.908252446 0.972538746 1.21178405 0.872743904 0.999194843 0.982208165 1.133726434 1.030999657 1.000805157 0.94627929 1.086094814 0.817655726 1.075092964 0.846967528 1.080411053 1.172520363 0.938259851 0.835529899 0.861021048 1.107715574 1.036726685 0.997034293 1.092632918 1.104622996 0.926415758 1.089636575 0.877996853 1.180163213 1.075807634 1.137879741 1.040750648 0.931651238 0.875323062 0.981460478 0.704185002 5-oxoproline 1.235189252 0.763034227 0.60696791 0.836063762 1.284223725 0.691597324 0.759311043 1.041091647 1.009985046 1.260701413 1.249682315 0.990014954 0.404475321 1.528247647 0.753604437 1.21078875 1.227162068 0.508431286 0.499079694 0.91875469 1.437950216 0.819383283 1.188211951 0.807364263 1.135399202 1.069442594 1.110737818 0.971677566 1.324301529 0.824703535 1.60318111 1.01255914 0.943257259 0.838087325 1.441222445 0.765601048 pantothenate 0.825174767 0.633159688 0.929713388 1.170005728 1.319014285 1.413301043 0.99726356 0.731639399 0.795602303 1.532988864 0.847289035 1.254912369 0.880690218 0.692908668 1.189226522 0.920551485 0.940581898 1.397539253 1.135351017 0.692372277 0.817371783 1.550325784 0.779073527 1.235989147 1.11226957 1.00273644 0.71313279 0.989025414 1.085358613 1.154636944 1.206176865 1.436136401 0.802210673 1.017051203 1.277327636 0.929820835 phosphoethanolamine 0.992830741 0.861372291 0.915522948 0.881975968 1.085142462 1.188071555 1.114829204 1.010300551 1.127912458 0.965405535 1.045078755 0.985376429 1.022158591 0.877410824 0.872989924 1.007917094 0.883408103 1.023340875 1.141587283 0.989762985 1.208603969 1.150763075 0.956984447 1.086929196 0.952833145 1.17953198 1.003342506 0.831658932 0.880822876 0.996657494 0.884580942 1.016869653 0.814657915 1.012533753 1.08348881 0.737347546 N-acetylleucine 1.300501267 0.792362614 1.050191443 1.505706306 1.42694634 0.849952833 0.813467621 1.187022548 1.009239221 0.929776372 0.842119379 1.044503635 0.702883673 1.403122283 0.928657307 0.683101197 1.993378096 0.883940958 0.741745741 0.624660119 0.990760779 1.895510793 0.75812478 1.071028245 1.903464477 0.764339752 1.015574422 0.798420361 1.471616447 0.81443871 2.283123393 1.147531584 0.715665057 1.224275382 1.894086529 0.632576809 N-acetylmethionine 0.836464967 1.125390186 1.246683326 1.149292396 0.946157678 1.037946965 0.734355478 0.847548987 0.722546681 0.638205888 1.048601231 0.873418385 0.407459793 0.95706701 0.845958425 1.114652327 0.943835602 1.171023946 0.774488183 0.870868496 1.230192866 1.210695665 1.164300383 1.193118957 0.806066701 0.486878097 1.102734827 0.781929482 1.067011572 1.190570752 1.172105908 1.20092632 1.133375145 1.075920492 0.962053035 0.713864961 N-acetylvaline 1.098617544 1.02584127 0.701052018 1.109887104 1.110118366 0.674643712 0.559084026 0.718467802 0.657574821 2.103520737 0.781762347 1.987836525 0.369854149 0.83845704 1.511450789 0.625042528 1.001251926 0.671757389 0.512346928 0.513890155 0.871812091 1.510000956 1.239189072 1.125301585 1.222982964 1.00977303 1.063505794 3.647788449 0.998748074 2.324099914 1.581847736 1.905636337 0.455456553 0.573400014 0.91921629 0.524968479 erucate (22:1n9) 1.227228903 1.124646891 0.503871193 0.308207615 2.053427108 0.748762628 1.068753819 0.85491119 2.462735175 0.996288446 1.184695085 0.553670057 0.329425889 2.020467137 0.259624621 1.003711554 1.601711764 0.636632438 0.495594274 1.351951448 0.655225785 1.008721387 1.168187179 0.384570526 2.291260195 0.640896987 1.811385312 0.514921646 1.672678466 1.194996652 1.120342263 0.540178859 0.661928828 0.474565135 1.352258117 0.320577061 guanosine 0.932153471 1.422457559 1.128010625 0.963863785 0.742008874 1.147939172 1.672726139 1.301039352 0.878666814 0.877752073 0.993070985 0.974185802 1.518280007 0.785385412 0.902356353 1.383890172 1.02484016 1.126940229 1.192420987 1.120050891 1.006929015 1.022241126 0.92738574 1.712802981 0.817552661 0.728578131 0.599126069 0.950406009 0.712039098 1.666983062 0.842616056 1.252192676 1.210837028 0.912571549 0.513671855 1.200775743 citrate 1.710830063 1.210872025 1.601476138 1.536611675 0.8433115 0.768000976 0.581617572 1.026892507 1.100517322 0.565802101 1.609869136 0.563206164 0.344231092 1.102165428 0.429593777 1.638741589 1.476871299 0.866850417 0.619524407 1.193638031 1.298398351 0.833220403 1.283759537 1.007931454 0.475831621 0.406882029 1.058129585 0.448612532 1.353196318 0.633503214 1.04885957 0.520843821 1.502752186 0.826688274 0.992068546 0.775263455 5,6-dihydrouracil 1.449681562 0.543389961 1.194303673 0.995529771 3.152101234 0.371497943 0.456322613 1.640010438 0.83738503 0.865617058 0.641421094 0.758618994 0.190903727 1.038654998 0.748612036 1.582018486 1.054452076 0.605806759 0.190903727 0.617893773 1.560578785 1.233242315 0.964400793 0.447650672 2.131293114 0.190903727 2.430541268 0.190903727 1.383584957 1.004470229 1.495624319 1.08923817 0.830532192 0.463833505 2.123354865 0.190903727 urate 1.585170369 1.754372883 0.480233661 1.712455822 1.477917147 0.411104293 0.418420107 1.111087807 1.296219338 0.364142175 1.211514745 0.513916708 0.525936047 1.787998132 0.416783375 1.588162725 1.908292227 0.257605297 0.305333675 1.272489354 1.639031018 0.392455709 1.406819147 0.802383901 1.826053241 0.427495693 1.341143203 0.669830081 0.920419499 0.855361818 1.079580501 0.587638384 1.473872169 0.265628698 1.326636365 0.588183085 4-hydroxyphenylpyruvate 0.668676689 0.940326933 1.910062831 2.57598451 0.890162522 1.446465731 1.222342517 0.992048389 0.219619236 1.338757196 1.364552144 1.19737562 0.585967554 1.463422977 1.609655229 0.955426868 0.452674566 1.204520075 0.60659144 0.764713576 0.497759232 1.781606589 0.743634648 1.565867585 0.500929042 1.022542333 0.375540458 2.109229982 0.346377587 2.197797384 0.784605372 1.63877012 0.576188814 1.030282675 0.92353375 1.007951611 dihomo-linoleate (20:2n6) 1.47865578 1.089726675 0.705924036 0.370361575 2.141851591 0.530934186 1.955378841 0.477598765 2.199257569 1.306774164 1.727292205 1.398155425 0.780805414 1.852890907 0.460273987 0.590714301 1.012668329 0.763369923 0.814657774 1.408316984 0.610658652 1.083264773 0.788783532 0.529529503 2.250672358 1.595555954 1.422755528 0.500554567 0.987331671 1.192619108 1.087235434 0.605706163 0.534076592 0.494036039 1.370114786 0.647147138 glycerol 1.051462009 1.818884776 1.002920426 1.002454963 1.693222141 1.185698962 0.898273247 0.944550302 0.864379724 1.19848144 0.613725156 1.271539817 0.703269651 1.487128008 0.844606514 1.070610936 1.154683031 0.706861365 0.797428867 0.769688938 1.029334844 1.401376769 0.932792159 0.804449588 1.420538147 0.800255711 1.492961908 0.705530576 1.066947617 0.997545037 1.465388603 0.928509835 0.667305559 0.823431194 1.243746705 0.941173467 glycochenodeoxycholate 0.166917758 0.848360656 1 1.208308911 0.699377232 2.269928565 0.166917758 0.682248832 0.465067772 0.693470098 3.208443997 1.048763623 0.166917758 1.144651525 0.516713985 1.621904478 0.166917758 0.631742834 1.632223647 0.823429343 1.059208719 0.409996337 0.551408096 0.90837073 1.356305522 0.166917758 1.495136917 0.166917758 1.38381491 1.366001923 1.134696401 0.671444271 2.08292884 0.688616174 1.756410843 0.18032329 taurocholate 0.191768436 2.009012873 0.234763608 1.456741107 1.343868638 2.468924425 0.777553019 0.191768436 0.248569822 1 0.956349873 3.069541126 0.542140253 2.922628397 2.522323524 1.073899763 0.416197669 0.699178698 2.009435985 0.384064313 0.343891822 0.304443839 0.265894245 2.100984751 1.287345463 0.510998024 2.938741444 0.505775774 0.624247237 4.158139697 1.476227461 1.590664866 1.116216796 0.94268856 2.126458434 0.845824808 taurodeoxycholate 0.334371033 0.941414141 0.334371033 0.872793509 1 1.75907711 0.334371033 0.334371033 0.512656621 0.53236187 1.168361208 2.692255892 1.696539162 2.592835458 1.605563835 0.942319369 0.334371033 0.597372633 1.316487277 0.673941602 0.334371033 0.334371033 0.334371033 0.827929569 0.372931501 0.334371033 2.836672738 0.334371033 1.386013137 3.007131424 1.803444279 0.897002815 0.831484241 1.354992548 1.164883811 0.706021968 azelate (C9-DC) 1.874898732 1.41535004 4.452257389 2.182502907 1.710696962 1.634190821 1.027134765 3.763946185 1.100247789 0.715035812 2.545240993 1.846333502 0.78846747 1.085217739 1.671118508 0.978620991 0.882837473 0.75245501 0.836377873 0.764559725 1.056489802 1.586744811 2.006847249 0.955926768 1.103193462 0.740241823 0.909762075 0.491517208 1.021379009 0.593029365 0.778013552 0.512848761 0.900189486 0.646109102 0.932612225 0.64377358 eicosapentaenoate (EPA; 20:5n3) 4.024390994 2.391666984 0.141734779 0.314606958 3.253522352 0.049287117 0.455172679 0.952111327 4.429135994 0.395798954 4.436253022 0.157896085 0.039234087 2.978315185 0.118895373 1.437728187 2.106161704 0.066995565 0.064688327 2.659294738 1.365575309 1.202879317 1.047888673 0.265758888 4.848432647 0.276406865 3.34557149 0.215370422 3.047752815 0.503548125 1.812856972 0.303699609 1.557596988 0.116752608 2.950103071 0.105169066 benzoate 0.937429355 0.608178829 1.11880747 0.839559061 1.054478482 1.018688729 0.894723945 0.890608101 0.912324053 0.724670816 1.491041496 0.806492462 0.74759599 0.767931442 1.059287143 0.756419459 1.171278709 1.248236846 1.185595316 1.318672563 1.00101132 1.401430153 0.954530059 0.922423139 1.213386565 1.029455613 1.48567762 0.601981327 1.280356275 1.011303496 0.99898868 0.964660578 0.966497504 1.091756829 1.799579691 0.811436478 hippurate 2.543646092 0.992246518 0.348427181 0.999843796 1.192654979 0.72106089 0.771366966 1.670698482 0.949227018 0.218858236 1.918954407 1.981232796 0.608114272 1.69287962 1.000156204 1.068821373 1.047281918 0.269512442 0.493718468 0.737785079 1.433718041 0.256130836 0.888820802 0.899394245 1.048572483 0.720569111 1.249399572 0.705748079 1.732808396 1.556576616 2.353950269 1.287802506 2.050496534 0.538464691 1.456097785 0.400843927 3-methyl-2-oxovalerate 1.327566146 0.647407295 1 1.492285122 1.116259422 0.647407295 1.527191784 0.647407295 0.647407295 0.647407295 0.778241514 1.273116811 0.647407295 0.647407295 0.647407295 0.825254212 0.880168968 0.647407295 0.647407295 0.751064906 0.647407295 0.647407295 0.691789346 1.01888501 0.647407295 0.647407295 0.647407295 0.647407295 0.882577022 0.647407295 0.647407295 1.364015784 0.894536348 0.647407295 1.040871149 0.647407295 3-methylhistidine 0.982749657 1.003811884 0.990019415 1.068696141 1.494740715 0.981453478 1.053752441 0.901723083 1.081398704 1.340528758 1.20514904 0.946816206 1.190523113 0.90350986 0.547227638 1.382951471 1.068509379 0.88357099 0.948137473 0.734956299 1.108738343 0.627161519 0.849153929 1.051168443 1.268497393 1.028665088 1.319051196 1.005941521 0.929795831 0.71018672 1.019304718 0.911841649 1.071943559 0.661093558 0.996188116 0.760985821 2'-deoxyinosine 1.614373906 1.34222962 0.940551448 1.006732068 1.508507715 0.960274527 0.524770705 1.382223008 2.350569176 0.569860171 1.873817898 0.585992054 0.534062213 1.473154382 0.411619516 1.682595238 1.312382787 0.696783314 0.81663807 1.031756437 0.993267932 0.765962298 1.163456441 0.964435755 1.079422444 0.493989021 1.360060195 0.376266182 1.167378256 0.561526315 1.605025395 0.534974263 1.229523055 0.671644939 1.679232054 0.70329307 flavin mononucleotide (FMN) 1.064659988 0.736918029 0.578113593 0.711585318 1.168084302 1.0677738 0.971280797 1.34432257 1.369743242 1.03675882 1.792887489 1.263328261 0.975749206 1.687070641 0.542084847 1.214422054 0.712201043 0.634654798 0.750657507 0.565939817 1.024250794 1.557011796 0.6353233 1.059857328 0.739521669 0.823031657 1.248392516 0.648693342 1.801665978 0.667974351 1.357903718 1.295064519 0.414963892 0.8298926 1.432934284 0.817067915 xanthosine 1.004543498 1.076510642 0.879027838 1.090462381 0.861253553 0.972888758 1.155731737 1.489757399 0.974554005 1.071822028 0.879005157 1.205345918 0.664800217 1.293128628 0.981130285 1.221475323 0.995456502 0.953476305 0.665595693 0.958432238 1.383986317 0.66817376 1.421026088 0.96872321 1.128005314 0.956833647 1.276784441 1.040203394 1.331106446 1.430307729 1.283574113 1.336357009 0.924708842 0.70623675 0.93675278 0.721782914 6-phosphogluconate 0.80336923 1.11244531 2.117458949 1.156351649 1.346415764 0.921368602 1.189268994 0.784246606 0.622005226 0.927870418 1.014072998 1.001395728 0.693304321 0.870014863 0.998604272 0.89420976 0.869100303 1.037856529 0.748560762 0.896277758 1.444875562 1.162946535 0.821653611 1.026080169 1.04084281 0.889978212 1.524718411 1.048341088 0.798769749 1.026307258 1.337885659 1.350762718 0.571441956 0.72653686 1.32398546 0.873589342 glycodeoxycholate 0.225242847 0.341981856 0.689147984 1.264205385 0.508221941 1.736755479 0.195054733 1 1.100187613 0.87172106 2.230793565 1.459161611 1.050182181 1.427813931 0.601341269 1.589048745 0.195054733 0.989695062 1.062521988 0.7914549 0.734925504 0.273391848 0.321647236 1.059547645 0.602388818 0.195054733 2.194930896 0.195054733 2.532459681 2.00084941 1.371585684 0.525071108 2.14271272 1.215185584 0.841863929 0.330032136 indolelactate 0.755173546 1.243684992 1.47411813 0.934513812 1.004051671 0.904310731 1.409840335 1.018303341 1.110439032 1.62289731 0.705387129 1.864747143 0.485860141 0.734774585 1.880368568 1.036129863 0.944576318 0.995948329 0.816728435 0.791845604 0.655485529 1.041081732 1.173930256 0.775183373 1.055914511 1.308114289 1.107785652 2.34629152 0.961308074 2.767947543 0.934522114 1.959490555 0.767757645 0.659644601 0.848490131 0.976818466 3-indoxyl sulfate 0.841133331 1.514477487 0.383978632 0.666724231 0.962502446 0.603840707 0.979449453 1.22664318 1.634407488 0.472582001 1.179923785 1 0.436742306 1.556292382 0.490841479 1.248840074 0.797050392 0.383978632 0.383978632 1.662959509 1.801574966 0.383978632 1.304631644 0.673850724 1.442890201 1.084585362 1.329545585 0.648430214 1.789037405 0.526508479 1.548152753 0.538597037 2.513844276 0.587423295 1.560621237 0.653208073 4-methyl-2-oxopentanoate 0.813913327 1.107569971 1.079287252 1.730391184 1.044142675 0.556679245 1.378590416 0.556679245 0.556679245 0.556679245 1.060033954 1.216148547 0.556679245 0.709594699 0.955857325 0.63831991 0.556679245 0.802449053 0.556679245 0.556679245 0.556679245 1.545622172 0.851718284 1.290096246 0.556679245 0.710638804 0.556679245 0.736837489 0.556679245 1.402663303 0.563516045 1.680165553 0.556679245 0.556679245 0.826208708 0.556679245 15-HETE 2.769997185 2.299888205 1.643528589 0.691817892 1.957375646 0.832180574 0.785558274 1.542084905 2.489000823 0.651665512 1.389969011 0.867684306 5.998653031 1.550018524 0.845730215 0.9512467 1.7867155 0.452025362 0.884074016 1.0487533 1.05977987 0.555720033 1.103269946 0.604057287 1.843361737 0.880175553 1.455247954 0.365111386 1.160008397 0.475201337 1.074607808 0.259496503 0.765467873 0.489069169 1.878765228 0.752591173 1,5-anhydroglucitol (1,5-AG) 0.744410077 0.406971231 1.192292204 1.604935468 0.416677377 1.409902924 0.807777768 1.069849403 0.698646823 0.886288017 1.213700845 1.37650476 1.038534696 0.882585202 1.19747586 1.319500256 0.860149826 1.592481843 1.25527719 0.45621596 0.303932153 0.67120058 0.303932153 1.357539434 0.97008331 0.551510971 0.584576411 1 0.752623958 1.426847623 1.166622399 1.225628964 1.292872259 1.564201646 0.308411802 0.96209077 1-oleoyl-GPS (18:1) 1.845766133 1.519278209 0.71004115 0.240307051 5.32032688 0.764049047 1.050028707 0.518857406 8.692148546 0.650571595 1.983126921 0.67014858 1.85111542 1.398399545 0.379245704 1.345903962 1.454131622 0.646578944 0.491750452 1.594368383 0.814959743 0.77940747 1.663573171 0.326003328 4.998693112 0.949971293 2.900650167 0.775653605 2.18478801 1.666414029 1.39592272 0.602706599 0.504032742 0.738206257 2.363456529 0.560490542 docosahexaenoate (DHA; 22:6n3) 3.902060757 1.459560712 0.392702822 0.510052823 3.107435922 0.183247977 1.120710462 0.628301346 2.836713292 1.161640838 3.544286072 0.458327376 0.10210351 1.883274299 0.255961395 0.879289538 1.625026337 0.309543078 0.210995932 2.299779309 0.846501057 2.380351468 0.80006183 0.436119867 3.365728677 0.596676412 2.182663937 0.753868297 2.551183167 1.457320937 1.21404791 0.808859621 1.257440558 0.365984303 2.456749095 0.255576523 alpha-hydroxyisocaproate 0.828679584 1.559113349 1.721038459 1.084874827 1.027678589 0.614568089 0.802742493 0.995073075 1.61866573 1.615972995 1.112450975 1.143744268 0.289893461 0.817528147 0.967267654 1.037737322 1.10505083 0.856002068 0.67391071 0.659866534 1.101523932 0.98914613 0.82771859 1.004926925 1.023332163 0.950257566 1.386148998 1.106758181 0.755575719 0.922661906 0.755975726 0.973472653 1.271258951 1.088479775 1.154285937 0.659178716 2-hydroxyoctanoate 1.549702465 1.10047683 1.59082144 0.971815655 0.789868886 1.373855581 0.846447535 0.967307044 1.383845249 1.051622492 1.207711051 1.250863322 0.763767563 1.276511573 1.334814103 0.982998779 1.03022869 1.039489024 0.996060491 0.837971788 0.28382149 1.051755098 0.929580578 1.114588341 0.818567079 1.06460685 0.958068812 0.960091056 0.771967047 0.949095791 0.805439065 1.341919585 0.605037931 1.003939509 0.832115014 1.169498362 3-hydroxyoctanoate 0.863035552 0.772315564 1.071245361 1.062171396 0.74922773 1.260540703 0.806364223 0.842922144 1.150834182 2.189229827 1.83436248 1.845853985 0.761204053 0.893480832 1.572403356 1.289656008 0.760955092 1.369474136 1.093926996 0.402825049 0.3450465 1.227920293 0.959953353 0.680494908 1.547795551 1.729890687 0.682303149 1.491785933 0.821806341 1.730375505 0.852133692 2.172654282 0.526958191 1.040046647 0.603402245 0.824859386 phenyllactate (PLA) 0.728012518 1.539742004 3.308117606 1.060265918 1.438032126 1.344957939 2.302823577 0.809035785 0.798722189 1.792584963 0.815956788 3.493354875 0.652209713 0.724812332 2.104796883 0.752702898 0.445844427 1.361383295 0.937846793 0.614243231 0.701355622 1.123239686 0.939734082 0.739588079 1.569723584 1.509344485 1.337751155 2.358335903 0.659037341 4.680448309 1.705656491 5.156169624 0.453136097 0.699366471 0.834945687 0.740487866 oxalate (ethanedioate) 1.115407846 0.998430294 1.076890334 0.887179729 1.120322219 1.001968441 0.94118231 1.09145175 1.001569706 0.804279761 0.971282633 0.913013414 0.884491208 1.085967035 0.965066061 1.109751522 0.924250352 1.119834314 1.081358864 1.09328055 1.17438032 1.24076389 1.300135099 0.829204935 0.896655164 0.967032819 1.264629134 0.870064387 1.091727669 0.906573079 0.938549309 0.723267477 0.965345344 1.22475222 1.718031761 0.946879012 8-hydroxyoctanoate 1.120853483 1.418760382 2.00918454 1.117545867 1.467001366 0.945800879 0.40168334 3.945129019 1.195289601 0.40168334 2.336033076 0.929794381 0.773450478 1.223389568 0.73996087 0.490413083 0.782723615 0.40168334 1.054199121 0.40168334 1.402665288 0.40168334 1.589427443 0.762907453 0.899243235 0.875218723 0.715242349 0.40168334 0.41844291 0.40168334 0.40168334 0.40168334 0.40168334 0.40168334 1.269194138 0.799483185 pyridoxate 1.015227785 1.13662153 0.398259087 0.810669484 0.925622921 1.432271106 1.674303037 0.984772215 0.270610591 2.552349162 0.764630698 1.590557702 0.339234548 0.711162276 1.348533886 0.946903242 0.650846696 1.442061776 0.836552569 0.821475764 1.109091062 0.813674405 1.197716653 1.50972051 0.865321027 1.320014939 0.712126772 1.087569345 1.384307567 1.829172049 1.400434381 1.827595644 0.716942106 1.420840684 0.832574311 0.835618838 propionylglycine 1.495137587 0.698294885 2.00753565 2.340334046 1.06761153 0.122175221 0.122175221 1.192970215 0.292817583 0.618027997 1.703937901 1.040983821 0.122175221 0.900789324 0.122175221 1.227656884 0.349692556 0.122175221 0.122175221 0.308857006 1.495687061 1.094108412 1.558117832 0.513671449 0.699263006 0.396685709 0.695189918 0.122175221 1.068693036 0.860067158 1.598307967 0.990100737 0.766534386 0.526579739 1.35254459 1.009899263 butyrylglycine 0.412620172 1 0.517092168 1.28583523 1.771715613 1.754708107 0.767990518 0.412620172 0.412620172 1.015841063 0.412620172 0.412620172 1.396986059 0.412620172 1.330743326 0.591537637 0.412620172 0.412620172 0.767934077 0.412620172 0.931556074 3.249656652 0.733335842 1.605177506 0.412620172 0.741087051 1.414858992 1.237183226 0.412620172 0.941734239 0.412620172 1.202039396 0.412620172 0.412620172 0.811243015 0.790811431 2-methylbutyrylglycine 1.055548188 0.806236354 2.16577445 2.348236322 0.967475862 0.642884637 0.651262312 1.450097847 1.018951659 0.759046433 1.650146367 0.424699584 0.755145477 0.866448869 0.379738319 1.196170206 0.376118775 0.239177759 0.450191651 0.955821513 2.151716776 2.84788213 1.437188465 2.271287865 1.218346784 0.819870292 1.792563601 1.231495528 0.837557212 0.790949524 0.981048341 0.679859617 1.029448012 1.214552571 1.028112112 1.204851935 docosadienoate (22:2n6) 1.177990052 0.867667535 0.992383501 0.517712307 2.659299479 0.809230379 1.502329205 0.590805335 3.211564242 1.323257367 1.50592912 1.089653673 0.564143707 1.571035564 0.386068251 0.938405478 1.089343113 1.183404158 0.791945093 1.337193774 0.72972945 1.259882298 1.007616499 0.611038359 2.141359427 0.920734579 1.373358558 0.600924435 1.296396462 1.342359433 0.984891226 0.61723922 0.678153096 0.719025461 1.078960036 0.384424868 adrenate (22:4n6) 1.251458881 0.755825982 0.996697462 0.280780213 1.44806458 1.206740392 1.662441748 0.581679949 1.374118302 2.408361985 1.003302538 1.430033026 1.128078098 0.818866874 0.658039763 0.476539825 0.713266394 1.696760033 1.679466278 0.819689316 0.464268095 1.785909328 0.720704504 0.444551795 1.294474913 1.062954951 0.821145006 0.985470903 0.729992209 2.490315939 0.592840938 1.026171623 0.463167769 1.076264249 0.804988581 1.042352659 myristoleate (14:1n5) 1.649410122 2.72429361 0.167919775 0.29982706 2.99203652 0.392240513 1.56670805 1.021534553 1.444512543 0.35117625 0.978465447 1.56706167 1.809725869 3.607542516 0.83147947 0.343458141 1.023594386 0.269956385 1.055625217 1.364506108 0.664260804 0.349910138 0.611464397 1.227970436 4.682203096 1.675773175 2.299624671 0.162409267 0.828673806 0.323250431 1.43682644 0.287554993 0.292486645 0.279320674 2.449992527 0.950516837 N-acetylphenylalanine 1.749469058 1.107964397 1.238868658 1.179909042 1.258852111 0.801793873 0.663775249 1.226537097 0.903460742 1.066121408 1.373693724 0.79885327 0.471750713 1.375337932 0.693518553 0.845628883 0.948708085 1.262709676 0.767866271 0.709486343 1.01287436 1.677798447 0.808950394 0.982266794 1.752177785 0.610949794 1.229087728 0.66118246 1.543911424 0.98712564 1.695410446 0.776867257 1.01291652 0.944207592 1.316894765 0.65653441 N-acetylthreonine 1.009573053 0.981681612 1.134110238 1.232382105 1.191723539 0.962359609 1.056936742 1.011242234 1.048192324 0.742033258 1.001592684 1.048212479 0.673899172 0.899736018 0.7193619 1.011645329 0.999548808 0.990266625 0.806850054 0.78790641 1.17936867 0.834248619 1.116317249 1.050913217 1.162889405 0.783469615 1.065523586 0.86936829 1.101606105 0.928773532 0.969643723 1.063456807 0.876541553 0.943477347 1.000451192 0.884239756 phenylacetylglycine 0.912546054 1.28940371 0.633553929 0.989875674 1.372644986 0.872362845 1.060873552 1.604829673 1.079622229 0.653054754 0.836604282 0.849310068 0.351388541 1.042494013 0.601560885 1.304263821 1.06921815 0.317140188 0.645046315 1.031859763 2.283571612 0.373219958 1.4397916 0.926603752 1.066250267 1.010124326 1.490787145 0.837297978 1.811721056 0.523194132 1.160528819 0.901453737 1.534999251 0.541759036 1.464946391 0.88918896 10-nonadecenoate (19:1n9) 2.889323966 2.338750105 0.333685159 0.254047827 3.951135552 0.238581399 1.586240317 0.982074463 2.98979735 0.552986415 2.417860256 1.13990771 0.525869986 4.0570321 0.43480775 1.017670349 1.879711191 0.291413257 0.443117515 2.033373599 0.982329651 0.470046552 1.326139032 0.554898922 3.747215878 1.445208402 2.967382952 0.333508946 1.934408537 0.469754592 2.296469091 0.309768109 0.68413597 0.233653908 2.791321333 0.476017675 10-heptadecenoate (17:1n7) 3.989617256 3.698736982 0.38901349 0.317981243 5.260572039 0.457602836 2.894728198 0.881682197 3.919256559 1.026126111 3.025559152 1.851983433 0.962515808 5.077351301 0.544961186 0.973299248 2.119956237 0.378075788 0.973873889 2.429717164 0.92450566 0.951219948 1.298479086 0.919894674 4.926125717 2.524334546 3.64189296 0.381288626 2.032557413 0.73434648 2.843558807 0.454209198 0.634963913 0.293642465 3.393386865 0.567439361 p-cresol sulfate 1.437995114 1.087816379 0.403304281 1.243317306 1.167031877 0.64123145 0.682644161 1.084191668 1.22738753 0.250412107 1.362630777 0.687736623 0.185493851 1.193585797 0.409613598 1.046510907 0.685858828 0.124259862 0.515794067 1.036760876 1.344672708 0.104967336 0.972561305 1.128612011 1.027438695 0.766079821 1.324112624 0.642864788 1.359259779 0.458857198 1.148801585 0.477093125 1.357747563 0.474074527 1.323169602 0.554800129 eicosenoate (20:1) 1.844818135 1.675930215 0.563308296 0.47133921 3.15404022 0.477609778 2.75621151 0.793415475 2.384184692 0.736239732 1.848781305 1.667503807 0.954704793 3.194167542 0.773672701 0.820569945 1.533161441 0.666724057 0.861945431 1.889013201 0.740406051 0.841902006 1.290408434 1.026115174 3.885266087 2.309020008 2.34513523 0.554017423 1.432540834 0.973884826 1.593385807 0.543095004 0.568019841 0.347155876 2.361966124 0.939138903 linolenate [alpha or gamma; (18:3n3 or 6)] 4.250319341 3.848673841 0.272005746 0.16389934 5.104294243 0.138068963 0.669761347 1.240547506 8.07887898 0.628713323 5.027183909 0.376381081 0.199554571 5.188125304 0.225082257 1.923716013 3.118489083 0.211823334 0.240714977 4.031799837 1.710293585 0.759452494 1.454422588 0.231743527 5.750491398 0.587234798 4.6344681 0.29898975 2.90199761 0.488010667 2.839370153 0.329569942 1.347072383 0.188951412 3.953197051 0.192285731 aconitate [cis or trans] 1.664512151 1.867987266 1.008765017 0.991234983 0.74822278 0.873541324 0.488091567 1.561802536 1.752500308 0.634883356 2.789389826 0.447093381 0.29814411 1.694500397 0.345038524 1.942621337 1.089206567 0.756915541 0.616972666 1.264940454 1.696964969 0.901194325 1.957049844 0.865508295 0.446127082 0.35438997 1.206607535 0.29431897 2.456114961 0.464540426 1.40803905 0.477745024 1.50643213 1.125892406 1.148971001 0.710588707 phenylacetylglutamine 1.015589492 1.164414435 0.507112063 2.772161487 1.869672967 0.984410508 1.724588753 0.714816096 0.665120498 1.026961311 0.615387493 1.289597965 0.465084961 0.943561736 1.069661744 0.585405542 1.687144046 0.465084961 0.598198839 0.770422048 1.828693269 0.672639366 1.146833004 2.367601537 0.664559389 1.503586425 0.583927954 1.404008192 0.822979304 0.876153781 0.465084961 1.32216102 1.265619886 0.469517726 1.238911073 0.782429791 5,6-dihydrouridine 0.761006278 0.755640512 1.166610188 1.112158719 1.090774292 0.896157655 1.005831946 1.299458743 1.101827842 1.193970722 1.27202332 1.010227905 1.096611854 1.095896669 0.649534661 1.314563765 0.980916524 0.733716888 0.678434155 0.81737115 1.107470695 0.831461431 1.063964188 1.084918006 1.376552767 0.946171978 0.933777922 0.601680874 1.305356217 0.656776385 1.561868245 0.945400626 0.994168054 0.739247407 0.97799587 0.608559388 5-methyluridine (ribothymidine) 1.48600012 0.44642181 0.44642181 0.44642181 1.527332151 0.681002013 0.608102991 1.382032324 1.921799956 0.44642181 0.999242711 0.604695191 0.690507981 1.135993145 0.44642181 1.341138723 0.873472967 0.44642181 0.44642181 0.661153072 1.251778632 0.44642181 0.896111919 0.44642181 1.639709839 0.674744415 1 0.44642181 1.842284621 0.44642181 1.565814385 0.44642181 0.914585783 0.44642181 1.228900536 0.44642181 isovalerylglycine 0.125657869 1 1.211722589 1.410769066 1.465042188 0.780014297 0.714455383 1.847419466 0.968529245 0.681025797 1.350135373 0.22957159 0.580815842 1.447074982 0.147520222 1.359180894 0.68694732 0.125657869 0.303590627 0.989164514 1.767298784 1.767777234 1.666160072 1.352229296 1.480211869 0.381639902 2.277478512 0.492054915 1.449788075 0.796011415 1.421621439 0.87262534 1.241949374 0.991708742 1.602807657 0.64884581 1-stearoyl-GPG (18:0) 1.378207161 1.026187119 1.037240611 0.544710427 1.498861067 0.602028386 1.700913232 0.598659563 0.955875727 1.551635808 1.709974635 0.646939065 0.460984239 0.973028561 0.467240027 0.991906482 1.752544869 0.586394129 0.624773674 0.928666489 0.722980584 1.492684545 1.18239201 0.704473963 1.185147561 1.008093518 1.658017589 0.678480838 1.84613764 1.753304158 1.327626847 0.843976587 0.659431868 1.048928235 1.958848217 0.695005799 gamma-glutamylisoleucine* 1.335474446 0.987385215 0.818569706 0.661719692 1.450978573 0.661719692 0.661719692 1.131968278 0.733930062 0.661719692 0.811705779 0.661719692 0.661719692 1.106414062 0.661719692 0.895325109 1.012614785 0.661719692 0.661719692 0.70501345 1.534968927 0.661719692 1.28578054 0.661719692 0.978295149 0.661719692 1.121904276 0.661719692 1.04498655 0.661719692 0.918931453 0.661719692 1.402026714 0.661719692 0.952764122 0.661719692 phenol sulfate 1.132133351 1.704930837 0.165820134 0.254527207 1 0.290347777 0.254758476 1.168708819 3.493603002 0.292704106 1.810791116 1.077920321 0.352367238 1.183540603 0.19969455 1.145629882 1.233468604 0.166880482 0.260614391 1.554736658 3.29211066 0.10534974 1.840904132 0.255334468 2.210184579 0.27321639 1.43764018 0.208831872 2.733302788 0.491006676 1.18634638 0.345250251 0.93806781 0.10534974 1.35901296 0.172631671 2-hydroxy-3-methylvalerate 0.392590207 1.250631324 2.088368388 0.728420589 0.696286629 0.392590207 1.378455333 0.791942783 0.727895192 2.544802807 0.687931122 1 0.392590207 0.392590207 1.018609223 0.70937071 0.886005796 1.13653543 1.065589885 0.392590207 0.663508635 1.047523007 0.392590207 0.919004118 0.392590207 1.59008864 1.704896361 0.930240835 0.392590207 0.704828568 0.392590207 1.636594749 1.180211176 1.42914767 0.839160721 0.392590207 2-hydroxypalmitate 1.308098626 1.015454107 0.965357289 0.343189968 1.628235201 1.033828824 1.065725975 0.616095472 5.42112569 0.673632408 2.178177362 1.172381621 10.05021051 0.93662365 0.338331189 0.769682981 1.323934593 0.522321617 0.657493986 1.691189268 1.352020732 1.241726595 1.0169487 0.580213343 1.388436669 0.870902007 1.520788406 0.468517011 0.928750422 0.625432253 1.060380668 0.406729095 0.761963868 0.90612653 2.086289704 0.984545893 isobutyrylglycine 0.556864967 0.997015892 0.556864967 1.365184054 1.114377333 0.898469506 0.696946094 0.556864967 0.556864967 0.556864967 0.556864967 0.556864967 1.43965526 0.556864967 0.556864967 0.928249896 0.556864967 0.556864967 1.002984108 0.556864967 0.556864967 0.88388278 1.162568154 1.165117291 0.556864967 0.658891126 1.263259051 0.9343395 0.556864967 1.259233034 3.330689784 0.954752825 0.556864967 0.556864967 0.828975186 1.230241662 catechol sulfate 3.736660923 1.175864813 0.17914665 1.004176219 1.3481813 0.680654323 0.647799454 1.465370968 1.317651826 0.139750011 3.442766818 1.103584101 2.373786195 2.008290379 0.6524977 1.163339807 0.757698991 0.199779507 0.44217178 0.826975308 1.405699225 0.145368194 0.88279208 0.995823781 1.294642466 0.741278858 1.601696771 0.449089555 2.086616387 0.708237811 3.49743732 0.764262664 2.303604544 0.531843669 1.621625075 0.315012485 undecanedioate (C11-DC) 1.104159855 1.245999011 1.01657403 0.632168876 1.409542852 1.048141814 1.300235574 0.712565915 0.816805412 0.376650487 1.128664604 1.391447231 0.98342597 1.53870627 0.949791672 0.808543548 1.112836699 1.121471626 0.645703914 1.362683702 1.027707217 0.711400619 1.166930745 0.627071754 0.718501379 0.677481284 1.15886589 0.660110829 0.975822204 0.428351064 0.78649095 1.440599247 1.043459672 0.421472465 1.091467351 0.670183513 N6-succinyladenosine 0.855696928 0.526626827 0.526626827 0.526626827 1.714855895 0.526626827 0.72594765 0.965026792 0.538556528 0.526626827 0.526626827 0.526626827 0.526626827 1.888707579 0.526626827 0.711041037 1.027475799 0.526626827 0.526626827 0.685197027 1.269796467 0.526626827 1.018368652 0.526626827 1.687380097 0.687710865 2.250170897 0.526626827 0.888023992 0.526626827 1.10375091 0.526626827 1.145052813 0.526626827 1 0.526626827 dihomo-linolenate (20:3n3 or n6) 1.600696757 1.160997006 0.828494515 0.364557477 1.936949643 0.711936936 1.50511486 0.580104887 1.852831871 2.490412727 1.604476296 0.994203405 0.656643112 1.458000136 0.381811003 0.584919925 1.005796595 0.895279101 1.042379835 1.155727912 0.556308914 2.309265522 0.710654135 0.391379395 1.954168656 0.975835506 1.326723798 0.847267436 1.427281063 2.394272954 1.039999925 0.757773263 0.637473534 0.708090342 1.327990804 0.742406036 4-ethylphenylsulfate 1.429487708 0.975861832 0.204302294 0.152791512 0.941992858 0.152791512 0.152791512 0.857523005 1.16609669 0.306297212 1.416082956 0.152791512 0.152791512 2.180040516 0.152791512 1.068901937 0.66035572 0.242923362 0.152791512 1.299982832 1 0.152791512 0.586437303 0.152791512 0.760692213 0.152791512 1.272441972 0.152791512 1.655188161 0.152791512 1.90670581 0.152791512 1.658542783 0.206431122 1.069609257 0.152791512 pyrraline 0.54031953 0.54031953 1.616224323 0.974633192 0.54031953 1.552383437 0.54031953 0.54031953 0.54031953 2.34974894 0.54031953 0.72689925 0.54031953 0.54031953 0.54031953 0.54031953 0.54031953 0.929768503 1.049338115 0.54031953 0.54031953 1.938650147 0.54031953 1 0.54031953 0.54031953 0.54031953 0.54031953 0.54031953 0.889572873 0.54031953 0.54031953 0.54031953 1.274483208 0.54031953 0.665718944 3-hydroxyhippurate 0.873938323 0.384484717 0.384484717 0.384484717 0.473786898 0.384484717 0.384484717 0.912648877 0.596519156 0.384484717 0.67170771 0.384484717 3.023170033 2.847244737 0.384484717 0.384484717 0.659865464 2.668077382 0.384484717 0.384484717 0.875937916 0.384484717 0.384484717 0.384484717 0.384484717 0.384484717 1.878335485 0.384484717 1.087351123 0.384484717 2.361149669 0.384484717 1.171275759 0.384484717 1.21278186 0.384484717 5-HETE 2.524740202 2.071545706 1.365497836 0.272756057 2.132179736 0.789661239 0.971091377 1.583325119 2.228661296 1.188840997 1.166264909 0.56826145 4.050355608 1.153955296 0.408260375 0.83646525 1.665830294 0.624964529 1.108265453 0.830780903 0.951209604 1 0.78035958 0.408636742 2.008262167 1.182744437 2.001105207 0.467968421 1.116255799 0.530780007 0.892287151 0.272756057 0.695055544 0.458245589 1.742755669 0.772653004 12-HETE 2.624931507 1.959716111 1.707611552 0.360199599 1.900393589 0.550978586 0.613096165 1.772610002 2.216906677 1.116848911 1.247654719 0.524127798 3.881808912 1.748625039 0.390622777 1.640095546 1.972177592 0.778728368 0.863389917 0.933598822 1.000248895 0.824961598 1.039579924 0.510246685 2.293389972 0.851317195 1.461013524 0.686325061 2.027740681 0.680710057 1.204636511 0.293921197 0.999751105 0.392689908 0.626300431 0.656187741 fructose 1,6-diphosphate/glucose 1,6-diphosphate/myo-inositol diphosphates 0.404530868 1.169903306 1.886319181 2.565028957 0.860464423 1.156002165 0.83357411 0.832645095 0.498506331 0.756414682 1.015260572 0.404530868 0.404530868 0.601081579 0.429835888 1.54950417 2.142991686 0.985455367 0.866865254 1.248059934 2.682673008 1.707948197 1.171948844 1.074487443 1.672321729 0.635940969 0.887695658 0.448083799 0.86978867 1.06489898 0.558184925 0.42986998 2.235688686 1.014544633 1.034539775 0.535581721 13-HODE + 9-HODE 2.131240208 2.630129693 1.755276441 0.426991566 1.956365566 0.475042088 0.953030373 1.115945569 4.562072249 0.52763272 1.422349319 1.046969627 1.693172967 2.275993649 0.722882121 0.922918511 1.374406478 0.415625969 0.697978487 1.249902022 1.164887158 0.392032016 0.78585711 0.659326267 1.822280275 1.092042434 1.506185966 0.335669339 0.743724665 0.369973611 1.252499206 0.320480631 0.441055898 0.387908622 1.725074552 0.825685941 cinnamoylglycine 1.539547119 0.642614237 0.381982373 1.004170847 0.755167458 0.598573559 0.381982373 1.732946441 0.680037966 0.381982373 0.902801356 1.448623729 3.157684068 1.34532339 0.539107797 0.815023729 0.381982373 0.381982373 0.381982373 0.381982373 1.204718644 0.381982373 0.381982373 0.677109153 1.602440678 0.381982373 2.334405424 0.574687458 1.024238644 1.691064407 1.82852339 0.995829153 0.676187119 0.381982373 1.449025085 0.488037966 2-oleoyl-GPS (18:1)* 0.311696905 0.934363297 1.184830253 0.627256174 3.018058775 1.576674707 1 0.344200824 0.311696905 0.968218808 1.241456341 0.899573873 0.311696905 0.311696905 0.436390685 0.64822932 1.278836317 1.30109066 1.047934598 1.324785763 0.454233581 1.903910232 1.08295398 0.311696905 2.514515539 0.311696905 0.866929163 1.139758403 1.50596484 2.765878864 0.96695169 0.972428455 0.556386743 0.980767967 1.304042575 0.613486827 (12 or 13)-methylmyristate (a15:0 or i15:0) 5.237133184 4.278037017 0.168058708 0.253866254 5.152343111 0.195880529 0.876983657 1.154300857 5.681586271 0.430829191 4.138002637 0.933896628 0.331549341 7.294766578 0.172382111 1.30386517 3.466547296 0.193711305 0.286965035 3.051362086 1.169220086 0.645689041 1.642534805 0.489912353 5.361457076 0.775106671 5.362247064 0.189977751 3.336663955 0.397086612 3.854989627 0.160445597 1.066103372 0.244961901 4.299911489 0.32352508 (16 or 17)-methylstearate (a19:0 or i19:0) 1.858282524 1.74987347 0.438959914 0.356347093 2.603325241 0.329998428 1.460819388 0.81926583 2.161395963 0.685607481 1.673064656 1.296062344 0.962230944 2.844948942 0.498408328 1.037769056 1.430168056 0.362911104 0.471127595 1.592980059 0.736644956 0.665605735 1.337288214 0.946211901 2.579067687 1.520400328 2.300168603 0.606835321 1.459374427 0.58548453 1.677134489 0.329691277 0.64426556 0.359469849 2.176987046 0.634332414 sulfate* 0.463002072 0.167160042 1.167570369 1.416040669 0.51000746 1.768747634 1.357938658 0.219364971 0.546628349 1.420513861 0.546685481 1.844126624 1.505790647 0.498756889 2.025748374 0.354614451 0.769635938 1.595804415 1.826181386 0.876868955 0.892996589 1.582749866 0.549222262 1.816526582 0.733404458 1.107003411 0.675644047 1.248172685 0.560688215 1.203985079 0.454077561 1.781013323 0.780894756 1.618422809 0.520591205 1.464820632 uric acid ribonucleoside* 1.323950899 1.164161332 0.360316372 1.296977001 0.859162451 0.975879513 0.903763414 0.798757316 1.019553875 1.290163165 1.426900289 1.080503136 0.689279864 1.76361865 0.980446125 0.853185732 1.283623558 0.708493119 0.805220429 0.826139668 1.178924883 1.218998203 1.287138001 1.078395913 0.56524814 0.726569051 1.770116402 1.575492708 0.623143371 0.662200605 1.668373614 0.887285218 0.78662635 1.243047968 1.129748649 0.715220356 (14 or 15)-methylpalmitate (a17:0 or i17:0) 2.50751417 2.588930404 0.396283249 0.302177529 3.505854017 0.245469438 0.843486884 1.034600262 3.110254326 0.724740461 2.304818086 1.192025826 0.669324034 3.933515415 0.351905902 1.235874492 2.010502327 0.295067119 0.475976177 2.066147244 1.081814733 0.613698385 1.574091228 0.744721935 3.205266114 0.965399738 3.213703433 0.430252334 2.113348774 0.632531478 2.66908082 0.298176443 0.785415168 0.329078747 2.696092376 0.527584065 N-oleoyltaurine 1.064308269 0.953053251 0.265763982 0.265763982 0.704597271 1.570532513 0.265763982 0.620026759 1.919143698 1.176986888 0.265763982 0.265763982 1.236317902 1.328541611 0.265763982 0.495862992 1.38067969 1.468418518 1.198640621 1.261910623 0.265763982 0.265763982 0.631608242 0.265763982 2.488573722 0.974953171 2.164131656 0.499502275 1 0.836296495 0.952710731 0.439111587 0.265763982 0.820947284 2.453379716 0.588375702 isoleucylglycine 0.717593106 0.578576139 2.704597598 2.806209655 0.907060195 1.671152049 1.049045129 0.768811846 0.647338193 0.672265924 0.6403727 1.027401333 1.297278683 0.700408362 1.031480513 0.875924938 0.822286737 2.568461618 1.42583321 0.523516083 0.810863968 2.054770715 0.702879301 1.725665374 1.015307576 0.607822689 0.903423014 1.013024797 0.986975203 1.169173256 1.298049076 1.198144665 1.066714476 1.739115308 0.695237495 0.847505585 N-palmitoyltaurine 0.507300041 0.563146014 0.507300041 0.757494753 0.507300041 2.746326878 0.507300041 1 0.986548388 2.448582894 0.708658403 0.507300041 1.184395337 0.8394057 0.507300041 0.720189299 1.968945124 2.142562011 1.542572571 0.976073555 0.703285678 2.334871226 0.804661202 0.507300041 1.78658271 0.507300041 0.933164363 0.659795652 2.027754676 2.581151902 1.484588069 0.564769712 1.48294457 1.554954919 0.808324423 1.16258102 beta-citrylglutamate 1.036538758 0.760024329 0.986954982 1.232477282 1.479170638 0.910110116 0.846273954 1.293390343 0.754314297 0.784353241 0.988262208 1.011737792 0.721497499 1.203427835 0.476247538 0.945768312 1.528100802 1.236707608 0.690205797 0.822344472 2.949971404 1.374383834 0.90960175 1.249997731 1.847971532 0.444393003 1.359141952 0.589549461 1.489483192 0.769256606 1.350980873 0.876022404 2.724102871 1.208030357 1.671278266 0.599144857 phenylalanylalanine 1.00935678 1.733583864 2.96827137 3.41903835 0.910767625 1.331315607 0.812676795 0.951146587 0.809308706 0.768106044 1.013440112 0.398577723 0.549517358 0.874738746 0.993208127 0.749920121 0.88578983 2.309192919 1.180689623 0.836783988 1.110531361 1.530361168 0.95767171 2.536402623 0.640147973 0.274151895 1.347162334 0.9562764 0.774974131 2.034155765 1.041111792 0.675789918 1.309286721 1.288949209 1.006791873 1.494792506 tyrosylglycine 1.002409987 0.991549092 1.186436856 1.409729711 1.173189372 1.020005233 0.650832647 0.969486968 0.976778615 0.586203303 1.006472719 0.523505351 0.699232335 0.822522425 0.673056429 1.021826017 1.0151257 1.197727423 0.850808399 0.854441459 1.157078832 1.159388846 0.724255361 1.207797042 1.217828374 0.472557415 1.295339344 0.765937715 1.039348942 0.997590013 1.163221853 0.892614123 1.188495875 0.96876376 1.190963293 0.729143402 2-hydroxydecanoate 2.316561578 1.162817461 1.42779181 0.87570488 0.937879696 1.114422256 0.846479991 1.171763609 1.224289669 1.525012265 0.835916632 1.33101957 1.292539628 1.319711204 1.80743675 0.877061642 1.044670168 1.322642778 1.053610258 0.987147106 0.821955312 0.861464939 0.629501087 0.94039334 0.698665649 1.012852894 0.921332049 1.06746861 1.303781368 0.802445805 0.674443819 0.866256004 0.79367531 1.292382146 0.693916983 0.875807849 4-methylcatechol sulfate 1.788311201 0.452490824 0.84268212 3.879640644 0.72577562 2.756990183 4.400364725 0.552947656 0.358356514 0.414527917 1.330006989 10.10984342 12.74203089 0.586254299 3.147635071 0.441919344 0.360476365 1.084733838 1.911725364 0.390163525 0.802580848 0.246485816 0.508319718 3.443044068 0.519104109 4.754629651 0.660976705 3.599672303 0.660884135 5.634247152 1.156234813 3.38661347 0.612821854 1.27748284 0.915266162 1.176405789 guaiacol sulfate 1.772066459 0.666038148 0.666038148 0.666038148 0.766765043 0.666038148 0.666038148 1.239192217 0.942121659 0.666038148 1.237962508 0.666038148 0.666038148 0.666038148 0.666038148 1.121167404 1.177187517 0.666038148 0.666038148 0.958681751 1.362518446 0.666038148 0.865333115 0.666038148 1 0.666038148 0.904820462 0.666038148 1.552440291 0.666038148 0.736568836 0.666038148 1.615893316 0.666038148 0.768732579 0.666038148 2,8-quinolinediol sulfate 0.417996618 0.417996618 2.672440101 1.543135799 0.417996618 0.930718793 1.093261578 0.417996618 0.417996618 3.951853685 0.417996618 1 0.824240175 0.417996618 0.62169574 0.417996618 0.417996618 0.710091138 0.608849849 0.417996618 0.417996618 0.417996618 0.417996618 1.0076498 0.417996618 1.062765475 0.417996618 0.417996618 0.417996618 1.039135634 0.417996618 0.654068209 0.417996618 0.564435647 0.417996618 6.185059178 6-oxopiperidine-2-carboxylate 1.943890795 0.475022477 0.521723164 0.381355181 1.689328994 1.502260323 0.88509073 1.55472262 1.261444074 0.757569234 0.569272265 0.783072267 0.752453432 1.141703917 0.776873789 1.167909739 1.437685986 0.925554951 0.717307619 1.341663395 0.726741462 1.096541768 1.315748819 0.381355181 1.107501488 1 1.159204012 0.623551684 1.333394537 0.646845044 1.721701637 0.447525041 1.089912753 0.732351116 1.308328374 0.484399336 N-delta-acetylornithine 0.983457272 1.20788747 0.957371256 1.092220409 1.016542728 0.687095632 0.674869436 1.228354829 1.580578553 1.119902123 1.125657032 0.407403141 0.368920965 1.328137949 0.752870431 1.498697876 1.864677475 0.35911641 0.609503395 1.231418402 1.075794267 0.831729675 1.616884905 0.977109595 0.773858921 0.844950373 2.012168605 0.538980832 1.234504449 0.617710847 1.244214891 0.818957065 1.038864245 0.586521687 1.100707389 0.37274727 1-oleoyl-GPG (18:1)* 1.267387949 1.252805008 0.407195582 0.254206283 1.721534188 0.531496929 2.1513967 0.450454375 1.78417943 1.1187696 1.277533393 0.731284129 0.603062539 1.259306985 0.529319017 0.738537789 0.965001395 0.658797444 0.410172063 1.034998605 0.488195788 1.281775785 0.928057037 0.559298591 3.982163802 1.543913301 2.290308212 0.406743362 1.68435389 2.077293217 1.085306878 0.654751669 0.255984912 1.054242884 3.221015043 0.556842389 1-palmitoyl-GPG (16:0)* 1.463198027 1.27845458 1.147302418 0.407460134 1.75001733 0.661929655 1.70735902 0.646352858 1.134751611 1.391144886 1.726314704 0.820861106 0.353058787 1.181528978 0.397955939 0.929482769 1.109859671 0.677523639 0.513727231 1.008147026 0.684869196 2.40612187 0.991852974 0.562803021 1.050348172 0.949690784 2.077779719 0.569995045 2.294504009 2.743664586 1.350495118 0.699761965 0.503438181 0.960360231 2.313783947 0.499360372 2-oleoyl-GPG (18:1)* 0.967213753 0.659017192 1.237680807 0.683728632 1.543632202 0.977957434 1.960692544 0.310709589 1.412511567 2.12891443 0.933020017 0.825105927 0.310709589 0.310709589 0.658871086 0.847596552 1.102698096 1.506974139 0.93147129 1.28903716 0.432718064 3.188223835 0.496079482 0.614863878 2.451570642 0.310709589 1.948648517 0.675950908 1.887503044 4.632440462 0.712682024 1.044864365 0.755306093 2.056718453 1.465168266 1 N-formylphenylalanine 1.233099771 0.754690891 1.483642339 1.308513673 1.275816953 1.299144292 0.602715942 0.900651082 1.026161096 0.904092516 0.813957959 0.732082842 0.761276121 0.878247659 0.58087059 1.22682458 1.307465741 1.459632914 0.798735041 0.687307001 1.395925467 1.165883301 0.990748434 0.820847027 1.135263843 0.463861847 1.009251566 0.711378434 1.458367954 0.709084145 1.160761456 0.853909593 1.29753829 1.209741427 1.175041855 0.783784957 p-cresol glucuronide* 2.006886245 1.271382641 0.077203166 1.185552531 1.487282579 0.504802732 1.08467852 3.011372789 1.045045165 0.077203166 0.727542319 0.793389337 0.14747349 1.992990608 0.265341783 1.079982293 1.609480985 0.077203166 0.306925519 0.818963968 2.278415331 0.077203166 0.949406565 1.126654995 0.839489572 0.940503372 1.659282286 0.657271995 2.147120691 0.281377515 2.795619296 0.365257244 1.828596058 0.16873132 1 0.111677661 4-hydroxy-nonenal-glutathione 1.12581136 1.125728144 8.670807675 2.372809625 0.894101144 3.562008131 1.024941154 0.818314748 0.635928101 1.782745667 0.822713331 0.903599705 2.449677834 0.786692503 0.918067477 0.572802492 1.436161107 2.170070615 1.468722509 0.421277253 1.008713949 1.167978316 0.833412587 0.712106802 0.421277253 0.94908343 0.427803799 1 0.717646639 1.092857652 0.421277253 0.767089089 0.949844266 2.7255522 0.421277253 1.966368673 C-glycosyltryptophan 0.981874426 1.032420951 1.253710637 0.74849528 1.13002417 0.648212216 0.97881544 0.951465513 1.068491144 0.910432006 0.890104824 1.115203164 0.474823677 1.098029754 0.794242211 1.04720749 1.158356419 1.305747879 0.534573013 0.857765733 1.018125574 0.783307411 0.936403235 0.93298234 1.078900316 0.70601414 1.022804531 0.730813475 1.056074243 1.181070473 0.945399241 1.072282564 1.051834746 1.115634007 1.059900131 0.571858184 linoleoyl ethanolamide 0.283445878 0.283445878 0.750094716 0.892369236 0.944284727 2.187649038 1.100989503 0.283445878 0.283445878 3.435113993 0.677297141 1.24379889 1.801653629 0.283445878 0.86863453 0.560651646 1.070178957 2.439404069 1.752345613 1 0.323850594 3.389316039 0.569766664 0.611898554 1.010697332 1.098582603 0.695984043 1.213890932 1.562757683 2.651779546 0.283445878 1.318524214 0.735508458 0.93086849 0.984199149 0.977123309 oleate/vaccenate (18:1) 1.955627395 1.588592094 0.494616754 0.454038228 2.165473874 0.468350437 1.90843477 0.737283947 2.019400233 0.782524664 1.776241115 1.543817571 0.981703053 2.090614067 0.623897823 0.846225586 1.361094265 0.455958532 0.86692248 1.593197724 0.763843398 0.806287205 1.018296947 1.119377185 2.470470582 1.751555356 1.906077389 0.538736035 1.27371906 0.846679386 1.390204998 0.516048231 0.618785038 0.413393029 1.654043748 0.791063146 (3'-5')-adenylylcytidine 0.893157837 0.68553991 0.68553991 0.68553991 1.448398838 0.753189455 1.287547336 1.588808412 1.426964227 1.324129564 0.935622633 0.68553991 1.241516232 0.977977132 0.68553991 1.266480385 0.68553991 0.955255708 0.68553991 0.855582926 0.68553991 0.68553991 0.68553991 0.68553991 1.257582999 0.68553991 0.68553991 0.68553991 1.461046362 0.68553991 0.931762197 1.027096584 1 0.860325747 0.944225891 0.68553991 1-linoleoyl-GPG (18:2)* 2.023185043 2.252547671 0.630624902 0.153258706 1.944882361 0.393262092 0.910267898 0.664607609 2.510006937 2.302799135 1.474095928 0.406681752 0.279453056 2.110028821 0.330943258 0.95391276 1.289573544 0.763780958 0.372056965 2.064055132 0.986997382 1.880346186 1.013002618 0.174982038 5.422768827 0.607282952 4.674814809 0.271366163 2.707463808 2.521192739 2.317992254 0.686985408 0.654220793 1.204333931 6.331975539 0.143763781 hexadecadienoate (16:2n6) 2.251485503 2.429589429 0.32731501 0.176177296 3.032392871 0.278150927 1.220492346 0.756307818 2.950296861 0.463217084 2.667037655 1.012141122 1.206729264 3.303659697 0.442185037 0.956517279 1.404213297 0.33605009 0.626622032 2.295395785 1.045746808 0.515239232 0.987858878 0.523215652 3.654970698 1.152204512 2.630752295 0.262305783 1.189119199 0.448992826 1.779894912 0.270547478 0.882045366 0.248734637 2.401797164 0.440488995 octadecenedioate (C18:1-DC) 1.680043918 2.129857878 1.929593559 0.693442856 1.997064026 0.6668727 0.622759897 1.1184027 2.178882947 0.646109428 0.939836936 1.085497021 1.433056137 1.911603603 0.763084806 1.148396804 3.169485391 0.520082142 0.441274424 1.060358254 1.140589228 0.681194722 0.832238782 1.455519183 0.983656955 0.988447228 2.722794462 0.39988614 0.915869304 0.564373869 1.441774597 0.599573023 0.612057012 0.703714698 2.077132342 1.011552772 tetradecadienoate (14:2)* 1.440166242 2.688236439 0.30571581 0.383844481 2.619998479 0.515543658 1.106184626 1.289260515 1.332973912 0.484555616 1.190854361 1.309847733 2.126122747 3.276925535 0.860487528 0.505393919 1.143757108 0.564553686 0.946929527 1.35802264 0.981152362 0.443569954 0.785243598 1.018847638 3.266893703 1.253198826 2.173367231 0.337077121 0.798832786 0.42369995 1.502371418 0.452941387 0.574109004 0.415406171 2.558035836 0.880904911 1-linolenoyl-GPG (18:3)* 1.099918401 1.088366586 0.154314331 0.154314331 1.244780084 0.154314331 0.154314331 0.190486552 1.738570583 0.154314331 0.872120446 0.154314331 0.154314331 1.274072415 0.154314331 0.367686917 0.556042303 0.154314331 0.154314331 0.939293771 0.378611542 0.154314331 0.382630678 0.154314331 2.421023664 0.154314331 2.885688229 0.154314331 1.003817539 0.154314331 0.996182461 0.154314331 0.154314331 0.154314331 3.486389018 0.154314331 heptadecatrienoate (17:3)* 2.250581378 1.890949634 0.24028105 0.170680212 2.017204186 0.170680212 0.170680212 0.756448701 2.943621676 0.391255623 1.576841284 0.445442306 0.290375142 2.351270616 0.244014106 1.023928276 1.283727548 0.170680212 0.170680212 1.244606958 1 0.290830299 0.658922616 0.362989964 2.017789388 0.411531165 1.864064747 0.170680212 1.170752884 0.170680212 1.475960803 0.233878247 0.6094558 0.185390594 2.277175576 0.170680212 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* 0.968892995 0.89848866 0.977120776 0.88805099 1.22934159 0.971777088 1.01897134 0.69779448 1.16075386 1.462859497 0.943210832 1.535211531 0.727896422 0.957331652 1.052512969 1.552959317 1.329847867 0.895342377 0.759821211 0.885123198 1.227643596 0.919594978 1.320714906 0.753285182 0.98102866 1.332756931 0.855352115 1.13153837 1.06956158 1.369426115 1.026837049 1.333874361 1.38788556 0.825849465 1.169250073 0.817434406 S-(1,2-dicarboxyethyl)glutathione 0.299974888 0.551150974 0.982367781 1.434248198 0.762599536 1.60601784 1.954701367 0.463146609 0.338931092 1.148281737 0.607165662 1.574812867 0.611532245 0.815947362 2.076186625 0.626717022 0.836591952 1.99463035 1.593980328 0.601543132 0.707613274 1.432562566 0.236339283 2.040789761 0.423158458 1.353475216 0.63014816 2.033440038 0.190839896 1.719420799 0.313038008 1.386196765 1.714023677 1.511216709 1.017632219 1.705658208 NADHX* 1.096463851 0.889030612 1.466684759 0.703511724 1.311221776 0.817512484 0.592659032 0.753975792 0.630799501 0.845994355 0.592260096 1.154922927 0.76615013 1.188875923 1.04909086 1.259883847 2.789608663 1.459718302 1 1.205259444 1.633309813 0.618956253 1.208689752 0.329684108 1.968212657 0.697717651 1.428042228 1.070448871 0.667762158 0.329684108 0.810700716 0.59944366 2.65617944 0.63804277 1.278074794 0.496371581 2,4-di-tert-butylphenol 1.562364958 1.065338409 1.527535121 0.984088831 1.25448207 1.194188018 1.229363739 0.520112837 1.039029257 2.32243255 1.401721576 1.136760629 0.272806866 1.054098659 0.537516377 0.478835786 1.12377934 1.604091358 1.007349028 0.820987846 0.533891189 2.962405281 0.363179224 0.734886985 1.285709582 0.563867408 0.628583473 0.420121432 1.103427155 2.528090893 0.872200786 0.992650972 0.518345676 0.754535281 0.293554454 0.517414594 X-11979 1.013446095 0.853915987 0.595537697 0.34988066 1.839664513 0.818383135 0.726695964 1.154427497 0.670029699 1.803434913 0.651489734 1.760728563 0.439658644 1.830370806 0.987580296 0.883706295 1.38226504 0.764074322 0.569423417 0.879946608 1.142065855 0.623077936 1.087753297 0.593768359 2.234770052 1.701522542 1.409510598 1.220841978 1.012532083 0.962949413 1.489345576 1.188082378 0.839849937 0.784575918 1.367428572 1.012419704 X-12015 0.132532171 0.132532171 0.402822782 1.43876457 0.884093332 2.33026427 1.332333872 0.132532171 0.338638244 1.187939566 0.267823812 1.031999689 0.375622299 0.132532171 1.705847745 0.374684557 0.244852126 1.370404991 1.571326606 0.132532171 0.35287161 1.199264142 0.132532171 1.680009079 0.644001589 1.029574701 0.132532171 1.406929135 0.385143065 2.061526608 0.721983473 2.083739738 0.353044823 0.970425299 0.771851024 1.626952011 X-17010 1.25971234 1.638463777 3.086911288 1.147315251 0.688110325 1.932855645 0.855217629 1.346001922 0.880215693 1.019946956 1.719281499 0.714854192 1.728818526 0.657041721 0.61329197 0.565832909 1.004603144 1.632824455 1.137405619 0.573506909 1.098395075 1.717280314 1.013717326 1.396240871 0.605450507 0.530866601 0.995396856 0.407735124 0.909262178 0.849590867 0.71973993 0.691275379 0.640220047 1.213969777 0.963662587 1.662637084 X-18059 1.098169437 1.358493746 3.398802099 1.826607783 6.770409826 1.069727719 0.396543393 29.81565137 2.178606345 0.544606637 29.43352549 1.45777568 0.922372428 3.581566261 1 0.528997966 0.694411669 0.636674196 0.527346076 0.770746946 1.17156053 1.607311016 8.699254964 0.629257549 1.29141804 0.396543393 1.988863792 0.420602546 0.459652317 0.451392869 0.396543393 0.671172842 0.396543393 0.59570284 0.672083066 0.77356752 X-21796 1.050968885 0.932980729 1.244262961 0.712505246 1.09833068 1.286948528 0.84603753 1.07679805 0.869378701 0.874351357 0.951539092 0.81065274 0.868426136 0.751883481 0.766311842 1.099832802 1.418978691 1.087852466 1.164663838 0.667431605 1.245868333 1.230767181 1.005052591 0.567079223 1.168807162 0.788017666 1.075992033 0.652986591 1.528929996 0.704661573 0.994947409 0.927345275 1.056018145 1.192244922 1.171251857 0.727882841 X-22776 1.691661341 1.611772728 1.47032138 0.607495834 1.214646436 1.240076693 0.752188377 1.399377439 1.421235534 0.936437196 0.991497569 0.722501198 1.443010888 0.951390632 0.866118098 1.062886604 1.364474675 1.09341832 1.008502431 0.827854306 1.318983817 0.836339618 0.914773116 0.570812695 0.935929333 0.710606355 0.89926046 0.793861701 1.251398051 0.730572801 0.729585606 0.51286492 1.198015339 1.19489683 1.114591655 1.097929173 X-23974 1.729607547 2.508107149 0.053320722 0.05890649 1.752455707 0.041287286 0.079667264 1.076546682 0.806259851 0.041287286 1.080892748 0.041287286 0.041287286 2.318692754 0.070704308 1.225795007 1 0.041287286 0.041287286 0.869788648 1.50037577 0.160268875 1.367366118 0.066536987 0.996588281 0.054099344 1.368104116 0.041287286 1.638164808 0.041287286 1.515159435 0.063047405 0.857546677 0.041287286 1.353697575 0.041287286 X-25004 0.561690469 0.910361086 1.040073803 1.603522729 1.330970955 1.927014639 1.615510888 1.240959513 1.001841443 0.933933377 1.818514864 1.025384659 0.293165035 0.838907031 0.998158557 0.933468171 0.964345661 1.292674993 0.98765385 0.718649883 1.227387955 1.293008755 0.656839781 1.361319031 0.790471621 0.875971528 0.795208492 0.764331002 0.977036476 2.131216764 0.578861322 1.043376286 1.218927008 1.418219627 0.830923405 1.008146569 X-25102 0.556486734 1.02299377 1.087958943 1.645525936 1.330351441 1.925198538 1.587385486 1.262729485 0.962722475 0.980492558 1.799025015 1.119820553 0.269870717 0.874247915 0.955235492 0.940148424 1.015470663 1.225523347 0.911043796 0.738686634 1.10237687 1.247706063 0.699507906 1.515121256 0.772723383 0.849036002 0.846752494 0.767573232 0.984529337 2.020776057 0.57921646 1.071702169 1.151121392 1.385244664 0.884528434 0.920098273 X-25921 0.936153657 1.00557502 2.056141222 2.270102526 1.296803577 1.607930351 0.763165767 0.85324491 0.725270686 0.55681085 1.011100184 0.615284528 0.553413832 0.954227748 0.615188728 0.797073383 0.99442498 1.786973242 1.073762703 0.727086013 1.134248198 1.550678622 0.921335815 1.933912114 0.845868248 0.414994389 1.115357845 0.918489163 1.013335862 1.201990115 1.349190972 0.948658593 1.227109475 1.722539386 0.98810115 1.062996844 X-25940 1.177763504 0.690581837 1.791626398 2.11190101 0.910199283 1.419126667 0.707910896 0.904189673 1.012007499 1.104292001 1.019877897 1.015896105 0.863511983 0.938297465 0.767071625 0.860131503 0.927387683 1.735246594 1.201564585 0.624661322 0.862578366 2.054267591 0.675465211 1.621658275 0.987992501 0.615892472 1.206845119 0.95739178 1.11632353 0.815386455 1.500305638 1.306973645 0.949007981 1.783171098 0.815869966 1.194283779 X-25984 0.953705189 1.503888056 3.434621796 2.178748355 1.019489106 0.532108679 0.522833405 1.440691966 1.886769044 0.318347713 3.488596987 0.120164245 0.241183951 1.012501441 0.377763541 1.519300131 2.383923316 0.987498559 0.510290991 1.352496057 1.834958925 0.717976426 2.094416187 0.975834581 0.184843798 0.344020718 1.644040362 0.368559491 3.275290173 0.438259992 1.854115267 0.497611488 2.914412978 0.483725764 1.096089198 0.471845049 X-26127 0.786026297 0.651722575 1.827074686 1.680184203 0.733272302 1.393464064 1.0744368 0.682545255 0.91497072 1.548632285 0.879153032 1.503218638 2.040361989 0.69478923 1.317289761 0.783735539 0.729538036 1.725898461 1.481222404 0.723291794 0.781265325 1.847060512 0.680990103 1.515945574 0.782155991 1.108830002 0.837991345 1.41116368 0.935888148 0.944470632 1.055529368 1.526091066 0.779993004 1.520007741 0.754917479 1.691746326 metabolite_name PLATFORM KEGG PUBCHEM INCHIKEY SMILES kynurenate Neg C01717 3845 HCZHHEIFKROPDY-UHFFFAOYSA-N OC1=C(C=CC=C2)C2=NC(C(O)=O)=C1 3-phosphoglycerate Neg C00597 724 OSJPPGNTCRNQQC-UHFFFAOYSA-N OC(C(O)=O)COP(O)(O)=O cholate Neg C00695 221493 BHQCQFFYRZLCQQ-OLRQUHAPSA-N O[C@H]1[C@@]2([H])[C@]3([H])CC[C@H]([C@H](C)CCC(O)=O)[C@@]3(C)[C@@H](O)C[C@]2([H])[C@@]4(C)CC[C@@H](O)CC4C1 4-hydroxyphenylacetate Neg C00642 127 XQXPVVBIMDBYFF-UHFFFAOYSA-N OC(CC1=CC=C(C=C1)O)=O hypoxanthine Neg C00262 790,135398638 FDGQSTZJBFJUBT-UHFFFAOYSA-N O=C1C(N=CN2)=C2N=CN1 linoleate (18:2n6) Neg C01595 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N OC(CCCCCCC/C=CC/C=CCCCCC)=O laurate (12:0) Neg C02679 3893 POULHZVOKOAJMA-UHFFFAOYSA-N O=C(O)CCCCCCCCCCC N-formylmethionine Neg C03145 439750 PYUSHNKNPOHWEZ-UHFFFAOYSA-N CSCCC(C(O)=O)NC=O S-adenosylhomocysteine (SAH) Neg C00021 439155 ZJUKTBDSGOFHSH-UHFFFAOYSA-N OC1C(N2C=NC3=C2N=CN=C3N)OC(CSCCC(N)C(O)=O)C1O arachidonate (20:4n6) Neg C00219 444899 YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC/C=CC/C=CC/C=CC/C=CCCCC(O)=O 3-(4-hydroxyphenyl)lactate Neg C03672 9378 JVGVDSSUAVXRDY-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=C(O)C=C1 dehydroascorbate Neg C05422 440667 SBJKKFFYIZUCET-UHFFFAOYSA-N OCC(C1OC(C(C1=O)=O)=O)O behenate (22:0)* Neg C08281 8215 UKMSUNONTOPOIO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(O)=O flavin adenine dinucleotide (FAD) Neg C00016 643975 VWWQXMAJTJZDQX-KUIMXZBMSA-N OC(C(O)C(O)COP(OP(OC[C@H]1O[C@@H](N(C=N2)C3=C2C(N)=NC=N3)[C@H](O)[C@@H]1O)(O)=O)(O)=O)CN(C(C=C(C)C(C)=C4)=C4N=C5C(N6)=O)C5=NC6=O glycocholate Neg C01921 10140 RFDAIACWWDREDC-FRVQLJSFSA-N O=C(CNC(CC[C@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]2([H])CC1)C)=O)O guanosine 5'-monophosphate (5'-GMP) Neg C00144 6804 RQFCJASXJCIDSX-UHFFFAOYSA-N NC1=NC2=C(C(N1)=O)N=CN2C3OC(C(C3O)O)COP(O)(O)=O histidine Neg C00135 6274 HNDVDQJCIGZPNO-UHFFFAOYSA-N NC(C(O)=O)CC1=CN=CN1 inosine Neg C00294 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N O[C@H]1[C@H](N2C(N=CN=C3O)=C3N=C2)O[C@H](CO)[C@H]1O inosine 5'-monophosphate (IMP) Neg C00130 8582 GRSZFWQUAKGDAV-UHFFFAOYSA-N OC1C(C(N2C=NC3=C2N=CNC3=O)OC1COP(O)(O)=O)O malate Neg C00149,C00711,C00497 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N OC(C(O)=O)CC(O)=O palmitate (16:0) Neg C00249 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCC)=O nicotinamide adenine dinucleotide reduced (NADH) Neg C00004 439153 BOPGDPNILDQYTO-JTDWVUTFSA-N O[C@@H]([C@H]1O)[C@H](O[C@H]1COP(OP(OC[C@H]2O[C@@H](N(C=CC3)C=C3C(N)=O)[C@H](O)[C@@H]2O)(O)=O)(O)=O)N4C(N=CN=C5N)=C5N=C4 stearate (18:0) Neg C01530 5281 QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O palmitoleate (16:1n7) Neg C08362 445638 SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCCC=C/CCCCCCCC(O)=O phosphate Neg C00009 1061 NBIIXXVUZAFLBC-UHFFFAOYSA-N O=P(O)(O)O myristate (14:0) Neg C06424 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N OC(CCCCCCCCCCCCC)=O uridine Neg C00299 6029 DRTQHJPVMGBUCF-UHFFFAOYSA-N OC1C(N(C=CC2=O)C(N2)=O)OC(CO)C1O 2'-deoxyuridine Neg C00526 13712 MXHRCPNRJAMMIM-UHFFFAOYSA-N O=C(NC1=O)N(C=C1)C(CC2O)OC2CO thymidine Neg C00214 5789 IQFYYKKMVGJFEH-XLPZGREQSA-N O=C(NC(C(C)=C1)=O)N1[C@]2([C@@]([C@@]([C@@](CO)(O2)[H])(O)[H])([H])[H])[H] caprate (10:0) Neg C01571 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(O)=O margarate (17:0) Neg 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCC nonadecanoate (19:0) Neg C16535 12591 ISYWECDDZWTKFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(O)=O arachidate (20:0) Neg C06425 10467 VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(O)=O heptanoate (7:0) Neg C17714 8094 MNWFXJYAOYHMED-UHFFFAOYSA-N CCCCCCC(O)=O caproate (6:0) Neg C01585 8892 FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(O)=O caprylate (8:0) Neg C06423 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(O)=O pentadecanoate (15:0) Neg C16537 13849 WQEPLUUGTLDZJY-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCC xanthine Neg C00385 1188 LRFVTYWOQMYALW-UHFFFAOYSA-N O=C(N1)C(N=CN2)=C2NC1=O 5-oxoproline Neg C02237,C01879 439685,7405 ODHCTXKNWHHXJC-VKHMYHEASA-N O=C1CC[C@@H]([C@@](O)=O)N1 pantothenate Neg C00864 6613 GHOKWGTUZJEAQD-ZETCQYMHSA-N O=C(NCCC(O)=O)[C@H](O)C(C)(C)CO phosphoethanolamine Neg C00346 1015 SUHOOTKUPISOBE-UHFFFAOYSA-N NCCOP(O)(O)=O N-acetylleucine Neg C02710 70912 WXNXCEHXYPACJF-ZETCQYMHSA-N O=C(O)[C@H](CC(C)C)NC(C)=O N-acetylmethionine Neg C02712 448580 XUYPXLNMDZIRQH-LURJTMIESA-N O=C(O)[C@H](CCSC)NC(C)=O N-acetylvaline Neg 66789 IHYJTAOFMMMOPX-LURJTMIESA-N O=C(O)[C@@H](NC(C)=O)C(C)C erucate (22:1n9) Neg C08316 8216,5281116 DPUOLQHDNGRHBS-KTKRTIGZSA-N OC(CCCCCCCCCCCC=C/CCCCCCCC)=O guanosine Neg C00387 6802 NYHBQMYGNKIUIF-UUOKFMHZSA-N O=C1C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)=C2N=C(N)N1 citrate Neg C00158 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(CC(CC(O)=O)(O)C(O)=O)=O 5,6-dihydrouracil Neg C00429 649 OIVLITBTBDPEFK-UHFFFAOYSA-N O=C(CCN1)NC1=O urate Neg C00366 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N O=C1NC(NC(NC2=O)=O)=C2N1 4-hydroxyphenylpyruvate Neg C01179 979 KKADPXVIOXHVKN-UHFFFAOYSA-N OC1=CC=C(CC(C(O)=O)=O)C=C1 dihomo-linoleate (20:2n6) Neg C16525 6439848 XSXIVVZCUAHUJO-HZJYTTRNSA-N O=C(O)CCCCCCCCC/C=CC/C=CCCCCC glycerol Neg C00116 753 PEDCQBHIVMGVHV-UHFFFAOYSA-N OC(CO)CO glycochenodeoxycholate Neg C05466 12544 GHCZAUBVMUEKKP-AZDOMVTHSA-N O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@](CC[C@H]2[C@@]3([H])[C@H](O)C[C@@]4([H])C2(C)CC[C@@H](O)C4)(C)[C@]3([H])CC1 taurocholate Neg C05122 6675,46783527 WBWWGRHZICKQGZ-HGVCTONRSA-N C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@]([C@H](O)C[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O taurodeoxycholate Neg C05463 2733768 AWDRATDZQPNJFN-RZGBOAIJSA-N C[C@@]12[C@@]([H])(CC[C@]2([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[C@@](CC[C@@]3([H])[C@@]4(CC[C@@H](O)C3)C)([H])[C@@]4([H])C[C@@H]1O azelate (C9-DC) Neg C08261 2266 BDJRBEYXGGNYIS-UHFFFAOYSA-N O=C(O)CCCCCCCC(O)=O eicosapentaenoate (EPA; 20:5n3) Neg C06428 446284 JAZBEHYOTPTENJ-JLNKQSITSA-N O=C(O)CCCC=C/C/C=CC/C=CC/C=CC/C=CCC benzoate Neg C00180 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(C1=CC=CC=C1)=O hippurate Neg C01586 464 QIAFMBKCNZACKA-UHFFFAOYSA-N O=C(C1=CC=CC=C1)NCC(O)=O 3-methyl-2-oxovalerate Neg C03465,C06008,C00671 439286,440877 JVQYSWDUAOAHFM-UHFFFAOYSA-N CCC(C)C(C(O)=O)=O 3-methylhistidine Neg C01152 64969 JDHILDINMRGULE-LURJTMIESA-N N[C@H](C(O)=O)CC1=CN=CN1C 2'-deoxyinosine Neg C05512 135398593 VGONTNSXDCQUGY-RRKCRQDMSA-N OC[C@@H]1[C@H](C[C@H](N2C=NC3=C2N=CN=C3O)O1)O flavin mononucleotide (FMN) Neg C00061 643976 FVTCRASFADXXNN-UHFFFAOYSA-N CC1=C(C)C=C(N(CC(O)C(C(COP(O)(O)=O)O)O)C(C2=N3)=NC(NC2=O)=O)C3=C1 xanthosine Neg C01762 64959 UBORTCNDUKBEOP-UUOKFMHZSA-N OC1=C(N=CN2[C@@]3([H])[C@@](O)([H])[C@@](O)([H])[C@](CO)([H])O3)C2=NC(O)=N1 6-phosphogluconate Neg C00345 91493 BIRSGZKFKXLSJQ-SQOUGZDYSA-N O=P(OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)C(O)=O)O)(O)O glycodeoxycholate Neg C05464 3035026 WVULKSPCQVQLCU-BUXLTGKBSA-N O=C(NCC(O)=O)CC[C@@H](C)[C@@H]1[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@]4(C)CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@@]2(CC1)[H] indolelactate Neg C02043 92904 XGILAAMKEQUXLS-UHFFFAOYSA-N OC(C(O)=O)CC1=CNC2=C1C=CC=C2 3-indoxyl sulfate Neg 10258 BXFFHSIDQOFMLE-UHFFFAOYSA-N O=S(OC2=CNC1=CC=CC=C12)(O)=O 4-methyl-2-oxopentanoate Neg C00233 70 BKAJNAXTPSGJCU-UHFFFAOYSA-N CC(C)CC(C(O)=O)=O 15-HETE Neg C04742 9966861 JSFATNQSLKRBCI-VAEKSGALSA-N OC(CCCC=C/CC=C/C/C=CC=C[C@@H](O)CCCCC)=O 1,5-anhydroglucitol (1,5-AG) Neg C07326 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N O[C@@H]1[C@@H](CO)OC[C@H](O)[C@H]1O 1-oleoyl-GPS (18:1) Neg 85036846 JZWNYZVVZXZRRH-YFKVPUFHSA-N CCCCCCCCC=C/CCCCCCCC(OC[C@]([H])(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)O)=O docosahexaenoate (DHA; 22:6n3) Neg C06429 445580 MBMBGCFOFBJSGT-KUBAVDMBSA-N CCC=C/CC=C/CC=C/C/C=CC/C=CC/C=CCCC(O)=O alpha-hydroxyisocaproate Neg C03264 83697,92779,439960 LVRFTAZAXQPQHI-UHFFFAOYSA-N OC(C(CC(C)C)O)=O 2-hydroxyoctanoate Neg 94180,6995013,5312860 JKRDADVRIYVCCY-UHFFFAOYSA-N O=C(C(CCCCCC)O)O 3-hydroxyoctanoate Neg C20793 26613 NDPLAKGOSZHTPH-UHFFFAOYSA-N OC(CC(O)=O)CCCCC phenyllactate (PLA) Neg C05607 3848 VOXXWSYKYCBWHO-UHFFFAOYSA-N OC(C(O)=O)CC1=CC=CC=C1 oxalate (ethanedioate) Neg C00209 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N O=C(O)C(O)=O 8-hydroxyoctanoate Neg 69820 KDMSVYIHKLZKET-UHFFFAOYSA-N OCCCCCCCC(O)=O pyridoxate Neg C00847 6723 HXACOUQIXZGNBF-UHFFFAOYSA-N OC1=C(C(O)=O)C(CO)=CN=C1C propionylglycine Neg 98681 WOMAZEJKVZLLFE-UHFFFAOYSA-N O=C(CC)NCC(O)=O butyrylglycine Neg 88412 WPSSBBPLVMTKRN-UHFFFAOYSA-N O=C(CNC(CCC)=O)O 2-methylbutyrylglycine Neg 193872 HOACIBQKYRHBOW-UHFFFAOYSA-N O=C(O)CNC(C(C)CC)=O docosadienoate (22:2n6) Neg C16533 5282807 HVGRZDASOHMCSK-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCCCCCC(O)=O adrenate (22:4n6) Neg C16527 5282844,5497181 TWSWSIQAPQLDBP-CGRWFSSPSA-N O=C(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)O myristoleate (14:1n5) Neg C08322 5281119 YWWVWXASSLXJHU-WAYWQWQTSA-N O=C(CCCCCCC/C=CCCCC)O N-acetylphenylalanine Neg C03519 74839 CBQJSKKFNMDLON-JTQLQIEISA-N O=C(O)[C@@H](NC(C)=O)CC1=CC=CC=C1 N-acetylthreonine Neg 152204 PEDXUVCGOLSNLQ-UHFFFAOYSA-N CC(O)C(C(O)=O)NC(C)=O phenylacetylglycine Neg C05598 68144 UTYVDVLMYQPLQB-UHFFFAOYSA-N OC(CNC(CC1=CC=CC=C1)=O)=O 10-nonadecenoate (19:1n9) Neg 5312513 BBOWBNGUEWHNQZ-KTKRTIGZSA-N O=C(O)CCCCCCCC/C=CCCCCCCCC 10-heptadecenoate (17:1n7) Neg 5312435 GDTXICBNEOEPAZ-FPLPWBNLSA-N O=C(O)CCCCCCCC/C=CCCCCCC p-cresol sulfate Neg 4615423 WGNAKZGUSRVWRH-UHFFFAOYSA-N O=S(OC1=CC=C(C)C=C1)(O)=O eicosenoate (20:1) Neg C16526 5282768,5282769,94159 BITHHVVYSMSWAG-KTKRTIGZSA-N O=C(O)CCCCCCCCC/C=CCCCCCCCC linolenate [alpha or gamma; (18:3n3 or 6)] Neg C06426,C06427 5280933,5280934 DTOSIQBPPRVQHS-PDBXOOCHSA-N O=C(O)CCCCCCC/C=CC/C=CC/C=CCC aconitate [cis or trans] Neg C004174,C02341 444212,643757 phenylacetylglutamine Neg C04148 92258 JFLIEFSWGNOPJJ-JTQLQIEISA-N O=C(CC1=CC=CC=C1)N[C@@H](CCC(N)=O)C(O)=O 5,6-dihydrouridine Neg 94312 ZPTBLXKRQACLCR-XVFCMESISA-N OC[C@H]1O[C@@H](N2CCC(NC2=O)=O)[C@@H]([C@@H]1O)O 5-methyluridine (ribothymidine) Neg 445408 DWRXFEITVBNRMK-JXOAFFINSA-N O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N(C=C2C)C(NC2=O)=O isovalerylglycine Neg 546304 ZRQXMKMBBMNNQC-UHFFFAOYSA-N O=C(O)CNC(CC(C)C)=O 1-stearoyl-GPG (18:0) Neg HFJVKBVEKQHVTO-OZAIVSQSSA-N O=P(OCC(O)CO)(O)OC[C@H](O)COC(CCCCCCCCCCCCCCCCC)=O gamma-glutamylisoleucine* Neg 22885096 SNCKGJWJABDZHI-SIPWABPFSA-N CCC(C)[C@@H](C(O)=O)NC(CC[C@@H](C(O)=O)N)=O phenol sulfate Neg C02180 74426 CTYRPMDGLDAWRQ-UHFFFAOYSA-N OS(OC1=CC=CC=C1)(=O)=O 2-hydroxy-3-methylvalerate Neg 164623 RILPIWOPNGRASR-UHFFFAOYSA-N O=C(C(C(CC)C)O)O 2-hydroxypalmitate Neg 12575964,92836,11065598 JGHSBPIZNUXPLA-UHFFFAOYSA-N O=C(O)C(O)CCCCCCCCCCCCCC isobutyrylglycine Neg 10855600 DCICDMMXFIELDF-UHFFFAOYSA-N O=C(O)CNC(C(C)C)=O catechol sulfate Neg 3083879 MZPWKJZDOCIALD-UHFFFAOYSA-N O=S(OC1=C(O)C=CC=C1)(O)=O undecanedioate (C11-DC) Neg 15816 LWBHHRRTOZQPDM-UHFFFAOYSA-N O=C(O)CCCCCCCCCC(O)=O N6-succinyladenosine Neg 165243 VKGZCEJTCKHMRL-UHFFFAOYSA-N OCC(O1)C(O)C(O)C1N2C=NC3=C(NC(CC(O)=O)C(O)=O)N=CN=C32 dihomo-linolenate (20:3n3 or n6) Neg C03242 5280581 AHANXAKGNAKFSK-PDBXOOCHSA-N CCC=C/CC=C/CC=C/CCCCCCCCCC(O)=O 4-ethylphenylsulfate Neg C13637 20822574 DWZGLEPNCRFCEP-UHFFFAOYSA-N O=S(OC1=CC=C(CC)C=C1)(O)=O pyrraline Neg C21013 14274616 VTYFITADLSVOAS-UHFFFAOYSA-N NC(C(O)=O)CCCCN1C(C=O)=CC=C1CO 3-hydroxyhippurate Neg 450268 XDOFWFNMYJRHEW-UHFFFAOYSA-N O=C(C1=CC=CC(O)=C1)NCC(O)=O 5-HETE Neg C04805 5280733 KGIJOOYOSFUGPC-XTDASVJISA-N OC(CCCC(O)/C=C/C=CC/C=CC/C=CCCCCC)=O 12-HETE Neg C14777 5283155 ZNHVWPKMFKADKW-VXBMJZGYSA-N OC(CCC/C=CCC=C/C=C/C(C/C=CCCCCC)O)=O fructose 1,6-diphosphate/glucose 1,6-diphosphate/myo-inositol diphosphates Neg C01231,C00354,C05378 3934,124383956,10404962,718,4453,90658350,445557,82400 RNBGYGVWRKECFJ-UHFFFAOYSA-N [H]C1(C([H])(C([H])(OC1(COP(O)(O)=O)O)COP(O)(O)=O)O)O 13-HODE + 9-HODE Neg C14767,C14762 5312830,5282945,1424,5282947,5282944 HNICUWMFWZBIFP-IRQZEAMPSA-N OC(CCCCCCC/C=CC=C[C@H](CCCCC)O)=O cinnamoylglycine Neg 709625 YAADMLWHGMUGQL-VOTSOKGWSA-N O=C(NCC(O)=O)/C=C/C1=CC=CC=C1 2-oleoyl-GPS (18:1)* Neg QQHKVAJCQFQGMF-YFKVPUFHSA-N CCCCCCCCC=C/CCCCCCCC(O[C@](CO)(COP(O)(OC[C@]([NH3+])(C([O-])=O)[H])=O)[H])=O (12 or 13)-methylmyristate (a15:0 or i15:0) Neg 151014 ZOCYQVNGROEVLU-UHFFFAOYSA-N CC(C)CCCCCCCCCCCC(O)=O (16 or 17)-methylstearate (a19:0 or i19:0) Neg 3083779 YETXGSGCWODRAA-UHFFFAOYSA-N OC(CCCCCCCCCCCCCCCC(C)C)=O sulfate* Neg C00059 5152822 QAOWNCQODCNURD-UHFFFAOYSA-N OS(O)(=O)=O uric acid ribonucleoside* Neg C05513 164933 MFGPUMDDJCTHOI-UMMCILCDSA-N O[C@H]1[C@H](N(C(NC2=O)=O)C(N3)=C2NC3=O)O[C@H](CO)[C@H]1O (14 or 15)-methylpalmitate (a17:0 or i17:0) Neg C16995 8181,17903417 IIUXHTGBZYEGHI-UHFFFAOYSA-N CC(CCCCCCCCCCCCCC(O)=O)C N-oleoyltaurine Neg 6437033 KOGRJTUIKPMZEJ-KTKRTIGZSA-N O=C(CCCCCCC/C=CCCCCCCCC)NCCS(O)(=O)=O isoleucylglycine Neg 342532 UCGDDTHMMVWVMV-UHFFFAOYSA-N O=C(C(C(CC)C)N)NCC(O)=O N-palmitoyltaurine Neg 14504290 LPDJCYFKKSLKRO-UHFFFAOYSA-N O=C(NCCS(=O)(O)=O)CCCCCCCCCCCCCCC beta-citrylglutamate Neg C20775 189741 GAQNUGISBQJMKO-UHFFFAOYSA-N OC(CC(C(NC(CCC(O)=O)C(O)=O)=O)(CC(O)=O)O)=O phenylalanylalanine Neg 5488196 MIDZLCFIAINOQN-WPRPVWTQSA-N O=C([C@H](C)NC([C@H](CC1=CC=CC=C1)N)=O)O tyrosylglycine Neg 7021854 HPYDSVWYXXKHRD-UHFFFAOYSA-N O=C(CNC(C(CC1=CC=C(C=C1)O)N)=O)O 2-hydroxydecanoate Neg 21488 GHPVDCPCKSNJDR-UHFFFAOYSA-N OC(C(O)=O)CCCCCCCC 4-methylcatechol sulfate Neg 54104170 NCOMUGOPQPRVSE-UHFFFAOYSA-N OC1=CC(C)=CC=C1OS(O)(=O)=O guaiacol sulfate Neg 22473 AQTYXAPIHMXAAV-UHFFFAOYSA-N COC1=C(OS(O)(=O)=O)C=CC=C1 2,8-quinolinediol sulfate Neg ZLYUIVZAQHFCNP-UHFFFAOYSA-N O=C1C=CC2=CC=CC(OS(=O)(O)=O)=C2N1 6-oxopiperidine-2-carboxylate Neg 3014237 FZXCPFJMYOQZCA-UHFFFAOYSA-N OC(C1CCCC(N1)=O)=O N-delta-acetylornithine Neg C00437 9920500 SRXKAYJJGAAOBP-UHFFFAOYSA-N CC(NCCCC(N)C(O)=O)=O 1-oleoyl-GPG (18:1)* Neg FQQQKGAFQIIGLQ-VYFUBJQISA-N O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O 1-palmitoyl-GPG (16:0)* Neg 3300276 BVJSKAUUFXBDOB-UHFFFAOYSA-N O=P(OCC(O)CO)(O)OCC(O)COC(CCCCCCCCCCCCCCC)=O 2-oleoyl-GPG (18:1)* Neg UJUVFUFXJONDDC-VTWISFAYSA-N OC[C@H](OC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC(O)CO)(O)=O N-formylphenylalanine Neg 759256,7064571 NSTPXGARCQOSAU-VIFPVBQESA-N OC([C@@H](NC=O)CC1=CC=CC=C1)=O p-cresol glucuronide* Neg 154035 JPAUCQAJHLSMQW-XPORZQOISA-N O[C@H]([C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1C(O)=O)OC2=CC=C(C)C=C2 4-hydroxy-nonenal-glutathione Neg 92970719 ICRIFHIWWXQBPY-MAJRPQAMSA-N O=C([C@@](CSC1CC(OC1CCCCC)O)(NC(CC[C@](N)(C(O)=O)[H])=O)[H])NCC(O)=O C-glycosyltryptophan Neg 10981970 CPXSBHKDEPPWIX-RAYCSJGISA-N N[C@H](C(O)=O)CC1=C([C@H]([C@H]([C@@H](O)[C@@H]2O)O)O[C@@H]2CO)NC3=CC=CC=C13 linoleoyl ethanolamide Neg 5283446 KQXDGUVSAAQARU-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCCCC(NCCO)=O oleate/vaccenate (18:1) Neg C21944,C08367,C01712,C00712 5282761,637517,5281127,445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N OC(CCCCCCC/C=CCCCCCCCC)=O (3'-5')-adenylylcytidine Neg 10875494 NHEPQPHJXSVOGF-KPKSGTNCSA-N O[C@H]([C@@H]1OP(OC[C@H]2O[C@@H](N(C=CC(N)=N3)C3=O)[C@H](O)[C@@H]2O)(O)=O)[C@@H](O[C@@H]1CO)N4C(N=CN=C5N)=C5N=C4 1-linoleoyl-GPG (18:2)* Neg VEEHTGYBVMTAAF-RFFZIGDUSA-N [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCCC)=O)(O)=O hexadecadienoate (16:2n6) Neg 13932172 WPJGPAAPSBVXNU-HZJYTTRNSA-N CCCCC/C=CC/C=CCCCCCC(O)=O octadecenedioate (C18:1-DC) Neg 9543674 YDPSQMGOAILWPE-FYWRMAATSA-N O=C(O)CCCCCCCCCCCCCC/C=C/C(O)=O tetradecadienoate (14:2)* Neg 5312409 HXHZGHRLVRFQDR-HZJYTTRNSA-N OC(CCC/C=CC/C=CCCCCC)=O 1-linolenoyl-GPG (18:3)* Neg AZCURGXIIHFART-RDJXZBMQSA-N [H][C@@](CO)(O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CC/C=CCC)=O)(O)=O heptadecatrienoate (17:3)* Neg C16344 16061034 FAFSAZIEJFMBBY-PDBXOOCHSA-N O=C(CCCCCC/C=CC/C=CC/C=CCC)O 2,3-dihydroxy-5-methylthio-4-pentenoate (DMTPA)* Neg XMZBEAXQGSBWLG-NSCUHMNNSA-N OC(C(O)=O)C(O)/C=C/SC S-(1,2-dicarboxyethyl)glutathione Neg 9802383 PWCIUOASSAHGHI-WPZUCAASSA-N O=C(CC[C@@H](C(O)=O)N([H])[H])N([H])[C@H](C(N([H])CC(O)=O)=O)CSC(C(O)=O)CC(O)=O NADHX* Neg C20482,C04856 25203523,56927860,123131986 IDBZKGQRLBFUFQ-UHFFFAOYSA-N NC(C1=CN(C2OC(COP(O)(OP(OCC3OC(N4C5=C(C(N)=NC=N5)N=C4)C(O)C3O)(O)=O)=O)C(O)C2O)C(O)CC1)=O 2,4-di-tert-butylphenol Neg ICKWICRCANNIBI-UHFFFAOYSA-N CC(C)(c1cc(C(C)(C)C)c(O)cc1)C X-11979 Neg X-12015 Neg X-17010 Neg X-18059 Neg X-21796 Neg X-22776 Neg X-23974 Neg X-25004 Neg X-25102 Neg X-25921 Neg X-25940 Neg X-25984 Neg X-26127 Neg