metabolite_name	UNCO-05151	UNCO-05152	UNCO-05153	UNCO-05154	UNCO-05155	UNCO-05156	UNCO-05157	UNCO-05158	UNCO-05159	UNCO-05160	UNCO-05161	UNCO-05162	UNCO-05163	UNCO-05164	UNCO-05165	UNCO-05166	UNCO-05167	UNCO-05168	UNCO-05169	UNCO-05170	UNCO-05171	UNCO-05173	UNCO-05174	UNCO-05175	UNCO-05176	UNCO-05177	UNCO-05178	UNCO-05179	UNCO-05180	UNCO-05181	UNCO-05182
mevalonate	0.920556985	1.810400135	1.361087246	1.956453834	1.17727051	0.9226412	0.83892398	0.677407586	1.477835655	1.525178955	1.220914896	1	1.378364318	0.973042284	0.91399241	0.919911537	0.956910397	1.140264094	0.930567908	1.293762035	0.77521997	0.86345209	0.909568176	1.044864046	1.039161867	0.825439725	0.925015758	0.263642918	1.187389367	1.171234814	1.49826981
2-oxoadipate	0.530807519	1.501020587	0.460232319	0.729243433	0.391522828	0.221184237	1.787943776	NA	0.478397597	0.830607272	0.150746744	0.582763071	1.011440794	0.563407927	0.297587556	1.07481588	2.271378787	1.831824743	1.344992745	2.221199467	0.988559206	1.030903184	1.550712539	1.43643279	1.057862678	0.771989744	3.021587966	0.354334933	1.427640478	1.652438732	0.567687
alpha-ketoglutarate	0.659303505	2.746124305	0.983512991	1.162073812	0.533541074	1	1.618493814	0.602919792	1.102158139	1.003199326	0.592739367	0.874966229	1.484449731	0.959145633	0.82388708	0.638452843	1.821144787	1.398777331	1.096200398	1.564580328	0.519785165	1.126821688	1.37317575	0.923691747	0.988464001	0.754851283	2.102598189	0.288900783	1.328819632	1.210029336	0.881433674
3-hydroxyisobutyrate	0.846438303	1.948084734	1.365978681	1.609354123	0.745590256	1.130086856	1.211108599	0.546864062	1.01773027	2.204074231	0.931458077	0.507599448	1.478196351	1.771639149	0.833778765	1	1.558090352	1.086146683	1.222097671	1.321358613	0.704386903	0.644170531	0.752793394	0.886711375	0.821106429	0.893966711	1.259263303	0.232751358	0.881220997	0.779708061	1.808922213
3-hydroxy-3-methylglutarate	0.755375786	2.412537247	1.809452619	2.220711378	0.999453956	3.636939305	0.743285902	0.79485863	2.063868019	2.177590157	1.233463117	1.221271946	1.808062697	4.011920068	1.862564535	0.676860931	1.132443427	1.141647596	0.739047735	1.097553757	0.690830717	0.613434913	0.771259749	1.256278896	0.816613998	0.865830341	0.841031287	0.261824266	0.697885864	1	0.66545093
quinolinate	0.282947536	1.524502819	0.686967852	1.312314377	0.881284317	0.979617333	0.380382085	0.532860575	1.528172984	1.018386964	0.660099655	0.737199722	0.551666156	1.115865684	0.805061133	1.423273625	1.235944628	1.264062148	0.925396066	1.564724554	1	1.028140609	2.015863726	0.851026035	1.547893093	0.610117248	1.885208462	0.365737062	1.511547819	1.935848407	0.255987484
allantoic acid	0.83087949	1.49717902	1.325106043	1.357849566	1.082657118	0.615445039	0.60416624	0.905372499	2.024024439	1.512286292	0.701122928	0.99636961	1.113006564	1.075821534	1.52603601	0.943071522	0.838370798	0.918953164	1.262521943	1.460509689	0.921724623	0.891098543	0.94770599	1.125677069	1.109857721	0.930600807	1	0.107407294	0.969852052	1.37090087	1.161728243
2-hydroxyphenylacetate	0.733762118	1	0.837086311	0.876137291	0.996772995	0.897709961	0.655253168	NA	1.20816292	1.365180821	1.55863207	0.91803275	0.497585863	0.725820262	NA	1.129549443	1.420271193	0.27516274	1.168117818	1.817868843	NA	0.412380489	NA	1.250209611	1.231067758	NA	NA	NA	NA	1.399014329	1.573904186
phenylpyruvate	1	3.299539261	1.938206481	1.477931412	2.100665457	2.214198223	1.443082656	1.402494913	2.552255952	1.592428858	NA	1.384266635	1.757406312	0.904420591	0.958766682	0.816828633	1.204023673	0.748842016	0.861051722	0.867662112	0.682500018	0.427387583	0.376865846	0.77295656	0.737459774	0.842126322	1.205800844	NA	0.561154081	0.711781614	1.474843454
succinate	1.40240084	1.229616016	1.736202158	1.694824961	1.707705964	2.293027652	1.501849285	1.045460789	3.219755319	1.562522186	1.627568447	2.114161256	2.151799494	1.577619621	2.276094664	0.064899705	0.164306635	0.118351816	0.079677203	0.131331609	0.09741723	0.132434496	0.171444918	0.129557018	0.105503208	0.100931663	0.2400005	0.062366382	0.151429023	0.145827366	1
3-hydroxybutyrate (BHBA)	1.410129674	3.273193337	3.121216039	2.959280435	0.631803574	4.387352105	0.750360344	1.715486851	1.563290165	3.235680388	1.873431586	0.585810572	2.74525918	5.335711228	2.66998716	0.554010182	0.762085645	0.78871877	0.625733215	0.522014484	1.029706462	0.627970561	0.952200447	0.366537485	0.561411088	1.141604781	1	0.346091187	0.755999627	0.875851612	1.558355283
dehydroascorbate	0.943500784	0.865907979	1.448303926	1.103436041	2.129576473	2.853158735	0.538918481	2.084548102	1.840916095	1	0.666871808	3.76550425	1.362286305	2.178753698	1.713974149	0.520874579	0.371294539	0.293992529	0.554211722	0.432696115	0.861141872	0.999715606	0.969720773	0.453303217	0.428751183	0.224106698	1.824576725	1.513243504	1.261399747	1.593029157	2.902081743
fumarate	0.737634429	2.127331628	1.355925317	1.332019208	1.300949005	2.21344774	0.908801101	0.617079497	2.326703631	1.439081024	0.957959521	1.549465722	1.287546485	1.46167527	1.833698509	0.360421054	1.777504898	1.369539905	0.88920109	1	0.412783099	0.694347668	0.739973539	0.822324913	0.434827169	0.48505668	1.687140931	0.256998904	0.713090641	0.670307488	1.470543978
gluconate	0.366144604	0.635890331	0.759055808	0.728653821	1.012783516	0.835999119	0.710241148	0.555106408	1	0.609297598	0.614214642	1.062573085	0.525789026	0.652329212	0.829593134	1.141846395	1.278113335	5.088328028	1.116282268	1.266720929	1.551318222	1.458135323	1.531181236	1.471117707	1.309062225	0.896508573	1.472341308	0.311253531	1.118034369	1.758898771	0.273572839
glutarate (C5-DC)	1.194245687	2.543076398	2.870840856	2.227310388	1.668579039	4.75174614	2.560781037	0.76085585	3.266982648	2.468550463	1.202717063	3.375744491	3.096819527	4.295123921	2.658538735	0.140740232	1.187721012	0.779688243	0.399451911	1	0.216184236	0.460366553	0.458315009	0.381313984	0.247462283	0.39469518	0.803322521	0.16659538	0.728054956	0.653794684	0.942469548
myo-inositol	0.845605519	0.921110203	1.115753489	1.096186407	1.382050118	0.559573721	1.06559714	0.857565122	1.276919469	1	1.150369902	0.967446967	0.774523234	0.661554503	0.565796611	0.710194534	0.954539622	1.273611414	1.128640653	1.180717162	1.031124414	0.970853258	1.526971655	1.336591182	1.326000798	0.938585923	1.093642808	0.445989457	0.974162818	1.514611137	0.445846788
2-aminoadipate	0.526260274	0.944096268	0.979167521	0.860532146	1.931541391	1.412933027	0.911052531	0.650926914	1.318388517	1.018994721	0.651757751	1.958706013	0.864652142	1.095835214	1.127420711	0.742009601	1.580170681	1	1.048456967	1.41616748	0.569212517	0.954618499	1.620013266	1.690754113	1.182844062	0.663456147	1.295596904	0.348322597	0.985615914	1.278262148	0.437384606
methylmalonate (MMA)	0.755829469	1.49001472	0.906221777	1.067945939	1.627442175	1.011349316	1.298169364	1	2.160587626	1.268157466	1.065448436	1.657086482	0.940289751	0.90172751	1.20917963	0.628766357	0.847151905	1.004019292	0.945245406	1.091251535	0.896470989	0.904628733	1.053344013	0.855751009	0.768363528	0.570643365	1.300431669	0.374182771	0.790022389	1.25877125	0.591474857
orotate	0.673935786	0.765235924	0.614837308	0.702100791	0.690351463	0.995712226	0.656286039	0.87540438	1.00633849	0.606330462	0.642822129	0.942775913	1.035405154	0.867138771	1.049817428	0.924141589	1	1.26865155	1.228512293	1.299990943	1.809913736	2.092485136	1.690839825	2.258062311	1.468811278	1.116779386	1.425110394	0.356201146	1.452170678	1.356441097	0.862015264
lactate	1.074268278	1.356610916	1.166515713	1.138750001	1.277896847	1.429308077	1.151558729	1.099942658	1.397645079	1.070633761	1.081534366	1.446026513	1.093668586	1.002914591	1.20577508	0.672397934	0.817163166	0.7176625	0.896127587	0.88810986	0.837069805	0.910880177	0.770065334	1	0.799608745	0.787017076	0.85334335	0.195698077	0.530747829	0.610694483	0.949781736
salicylate	0.624630232	0.667711796	0.448001811	0.611516683	0.711586011	0.852537936	0.502369236	0.891480804	2.066000274	1.412201477	1.09960321	0.598060272	0.785419466	1.113689383	0.812067122	0.832246131	1.246538138	1.729359173	1	1.402200652	1.363691417	1.128167756	1.397426965	1.602182173	2.693988347	2.150234309	0.792158742	0.554751954	2.062453743	1.013767137	0.6525058
trans-urocanate	0.981159897	0.907947971	1.031128548	0.881665771	0.756475583	0.607125133	0.495667287	0.548086683	0.662826485	0.945579162	0.700704793	0.755517751	1	0.706255731	0.657677878	1.244126891	2.566945167	2.326808905	1.90677774	1.085412552	3.190847692	1.125200399	1.137993289	1.776046826	1.041672879	0.703825409	1.046549861	0.777239522	2.027144045	1.029357884	1.425279844
glucose	0.709797448	0.521230206	0.85898839	0.496621855	0.896016296	1.087165415	0.707610524	0.96336656	1.018240691	0.65556956	0.798285378	0.870249037	0.590738028	0.859612087	0.989834806	1.032487611	1.293873875	1.083063716	1.185891324	1.135352668	1.091946053	1.215951436	1.079808239	1.049221162	1	1.107204804	1.303740183	0.443641074	1.270468785	1.19418891	0.247070296
alpha-ketobutyrate	1.305945582	NA	3.246095193	0.878438323	0.499506372	1.289237239	0.791422185	NA	0.907204165	1.371679207	1	NA	1.871226435	0.514995758	NA	NA	NA	0.446286935	NA	1.057738201	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA
mannose	0.991246283	0.721711704	1.186896583	0.743864102	0.889486076	1.115670982	0.764126557	1.247431682	1.19960863	1.028199977	1.436994832	0.753340923	1	0.923867477	1.317323201	0.808420241	1.305454509	0.884869129	1.030153076	1.140511373	0.833483256	0.864654994	0.926963272	1.050329944	0.804933608	1.074331651	1.141374262	0.308138749	1.232082532	1.021602033	0.268646481
malonate	0.93274913	5.829347627	1.09600909	1.645381434	1.428832409	1.234289087	1.897691775	0.96224553	1.252779575	1.491540604	0.768071845	1.525663972	1.463506899	1.567791879	1.129695366	0.676398036	0.970209071	0.985775042	1	1.412386022	0.709523352	0.738367503	0.852884136	0.944321578	0.829373647	0.590956455	1.144982443	0.34089258	0.623448435	1.175428026	0.961180022
uracil	2.13292381	2.869333538	2.402380337	2.511981525	3.09562484	2.889321687	1.211958338	1	2.924698207	2.731722832	2.170130665	3.245348919	2.91245317	1.343042311	2.815593566	0.565438735	0.566871611	0.614887604	0.622124051	0.629963288	0.869854209	0.748211403	0.793589061	0.781696135	0.602771392	0.623241527	0.86686475	0.337616148	0.674960516	0.866360677	2.932246599
xylose	0.956182407	0.658263646	0.649031185	1.332031638	3.685157363	0.683677077	0.95072523	0.342747147	3.921086354	0.866503541	0.830178518	NA	2.408305072	0.466135678	0.689443567	NA	6.676267357	1.07805751	6.150594324	26.23544293	0.586652011	0.903085404	0.79063332	1.56874496	1	0.921948013	1.647860212	1.284383527	1.292248931	2.319134364	1.428175712
fructose	0.533946903	0.382510335	0.729897175	0.428075221	1	1.014336209	0.884935812	0.971326388	0.892779612	0.642196389	0.716907135	1.014637016	0.734303335	0.98787463	1.006816641	1.003576405	1.088006665	0.8385358	0.911228038	1.129116451	1.122084649	1.819970394	1.211500898	1.180413672	1.134832373	1.107063419	1.276325164	0.155322583	1.302240934	1.415575037	0.285179263
maltose	0.452712417	NA	1.825281698	NA	0.332955187	4.101206697	0.203759923	1	1.099379265	0.469233292	0.587234609	1.112871683	0.941897028	1.472996668	1.021280584	0.296312829	1.091124993	1.225422763	0.801268598	0.921871725	0.854254267	1.326777431	1.60574815	0.656442747	NA	0.722311689	1.6745617	0.589525681	1.581014928	1.415520103	NA
dihydroorotate	2.399691021	0.436048609	2.145566041	2.36940657	2.108771502	1.611911861	0.721742754	2.469294313	4.243456067	2.385501283	2.297976731	1.720618318	3.093577769	0.794513637	2.782597045	0.469479489	0.482323514	0.049292489	0.587732602	0.534742203	1	0.78548485	1.11608298	0.451468287	0.47929286	0.375959606	1.262500517	0.025954767	0.365624943	0.544919701	1.310728014
sucrose	NA	NA	NA	0.530808123	1.078000324	0.458983336	NA	NA	0.538422382	0.815170903	NA	1.132400046	NA	NA	NA	1.512978776	2.184267684	NA	0.321438918	NA	1.270847962	0.921999676	1.218137387	1.786761468	1.170418964	NA	0.643106984	0.277940091	NA	1.598441139	0.454187597
allantoin	0.864405573	1.362239332	1.157354999	1.281355916	1.004286911	0.864739662	0.79330819	0.77452247	1.288786521	1.297799705	1	0.852483227	1.07804555	0.956461807	0.966076068	0.85586306	1.040600119	1.097600777	1.145274651	1.225062942	0.951869739	0.832223461	0.941290249	1.146065161	1.053968369	0.923110414	0.986835759	0.274470145	0.969144159	1.079637231	1.295504639
glycerate	0.702536322	0.600075313	0.9713503	1	1.406202774	1.41062419	0.64098586	1.265364556	1.45552266	0.854893488	0.876970284	2.089454126	0.956782175	1.482455559	1.612975459	0.768529873	0.81756278	9.673393172	0.618156587	0.886669736	0.90525025	1.28520121	1.707896215	1.069257322	1.017618215	0.524999668	1.567500775	0.450554706	1.40653343	1.614876028	0.924694918
N-carbamoylaspartate	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.708803579	NA	NA	NA	NA	NA	NA	1.580492369	NA	NA	0.967735805	NA	1.596997252	1.000029238	NA	NA	NA	NA	NA	0.999970762	NA
N-acetylalanine	0.920431713	0.855917514	1.094046589	0.963979099	0.777569533	0.877954885	0.943505943	0.592280961	0.951819334	0.874029731	1.259500277	0.727361347	1.247769895	0.612845619	0.923353931	1.194083792	1.25780149	1.07838101	1.074726787	1.407238325	1.129571154	1.025899144	1.163746866	1.262115633	1	0.917062035	1.228927012	0.356043271	0.967762093	1.196719903	1.092563386
N-acetylneuraminate	0.999311975	1.885616277	1.930931396	0.996856257	0.806918353	1.214098155	0.561534734	0.628706355	1.330304009	2.130249118	1.346041628	0.676032623	1.067859646	0.607268716	0.931871949	0.913272601	1.065729038	1.374503923	1.028533366	1.33653101	0.833092021	1.15867739	1	1.665327413	1.215862068	0.916543364	0.711578548	0.273991836	0.837291239	1.191227761	0.577476492
methylsuccinate	1.774033523	1.678369993	4.541741246	2.161296119	6.254872844	10.06352776	2.099503697	2.375043118	7.596583372	3.829992329	8.091013182	4.617334896	3.320022344	4.948802747	8.90096326	0.429220932	0.979405844	0.742870455	0.59785519	0.980319851	0.3642288	0.57685397	0.656676489	0.87176601	0.509232052	0.597554011	0.848812872	0.255824434	0.967184306	1	0.861274839
tricarballylate	0.455324106	0.600681464	0.843313954	0.473834003	0.807144947	6.485133497	3.944783977	0.533909788	1.555359687	1	0.619659558	1.195413123	0.699572565	0.501084666	1.275780498	0.602116564	2.713191092	1.946463382	2.366513828	5.17775994	0.479482653	2.274755207	1.856688176	1.988041123	0.63683313	0.399979016	2.492836681	1.838888805	0.546791888	1.636247939	0.212858657
ethylmalonate	0.701806565	0.70544041	0.893381875	0.621849375	0.614193555	0.604812839	0.578693133	0.743267555	0.746528949	1	0.919761059	0.574772395	0.702022205	1.644246022	1.097253659	1.385216668	1.323687753	1.179933441	1.438966678	1.820589025	1.000730139	0.971594008	1.384301103	1.859141369	1.653630335	1.14822022	1.173366303	0.291629439	1.868229795	1.675241612	0.585840538
2-ketogulonate	0.422871485	0.39188094	0.702956733	0.632715274	1.099130211	1.694182186	0.432561575	1.44083472	1.328894393	0.859288799	0.800296117	1.110928121	0.476123588	1.269351373	0.987428773	1.502477845	0.79150349	0.856554225	1.084477198	1.538284749	1.726789996	2.006466408	2.917485745	1	0.996340242	0.724463053	1.684182335	0.523857368	1.822128831	2.328845699	0.459496785
pimelate (C7-DC)	0.7360016	2.289794445	1.48500902	1.897463904	1.649613033	2.851211032	1.048567269	0.493375656	2.820966722	1.706466415	1.265837449	1.13324926	1.749916554	4.238607569	1.276614591	0.268790838	0.492311968	0.96545808	0.622262368	1.03454192	0.4569804	0.470581054	0.845328931	0.620988281	0.507165929	0.460858509	0.647589559	NA	0.410048275	0.828222915	1.404585675
creatine phosphate	0.998893963	1.634829936	1.328279807	0.517552128	0.783348168	1.048572221	0.466802854	0.94871084	0.325813842	0.95763209	0.522008376	1.273885573	1.114552114	0.869575241	1.05032612	1.06546919	NA	1.001106037	1.016882378	NA	1.299359433	1.187585543	NA	NA	NA	0.846152948	NA	1.324917923	0.742853808	NA	0.279488713
glucuronate	0.801958141	1.007531752	0.871871268	0.780642319	0.679152673	0.880669906	0.675113142	0.77755482	1.017081824	1	1.018088553	0.632747505	0.893505821	1.006460882	0.751330605	1.179761095	1.342867359	1.475403833	1.241824585	1.922519245	0.902930784	0.864777224	1.269134119	1.495606778	1.2667189	0.920499374	1.177483884	0.38856571	1.174260562	1.253051622	0.531664061
allo-threonine	1	2.360490797	0.61050631	3.126794583	0.664989003	0.946622726	2.380790524	NA	1.227589979	2.386915145	0.722895969	2.435755833	2.935306541	0.574340023	2.681011838	0.829402315	1.144929435	0.870075311	0.836446203	3.153303963	0.652130747	0.594568507	3.363119902	1.048909634	1.432639516	NA	1.246499314	0.222986746	0.614413197	0.910826445	0.531805511
N-acetylglutamate	NA	NA	NA	0.653624346	0.580955576	1.155866087	1.258234944	NA	1	0.926134222	0.478152407	1.125281487	NA	0.820225542	NA	0.859984552	1.979403703	1.398087083	1.281993247	NA	0.719704279	1.106244124	1.667234568	1.817774149	0.768450555	0.669349635	4.113426169	0.460002207	NA	1.802236886	0.609365966
ribitol	0.937596683	1.382759167	1.360831408	1.61860655	1.0645568	1.687203276	1.181123359	0.843251626	2.04560844	1.398565998	1.262417814	1.363883288	1.612128934	1.253981273	1.28364364	0.689991932	0.721693336	0.755288813	0.743010718	0.833268163	0.813078069	1	0.856220208	0.888921103	0.715049774	0.692256045	0.908947159	0.257313544	0.827151051	1.069840368	1.059790145
2-isopropylmalate	5.013181319	0.655134879	1.40458056	0.539952271	2.723251201	5.769363414	1.405233559	0.496414294	1.952527414	1.064081522	3.078193755	3.337943934	0.956133762	1.61334394	4.152844599	0.748358691	1.050032725	1.049094259	0.6265892	1.261659836	0.642535067	0.770409622	0.619825095	1.083203271	0.843832506	0.493486119	0.997513871	0.196200824	0.523588525	1	0.661754488
quinate	0.306066946	1.740816355	NA	2.306616154	0.964792637	0.847361534	0.953477909	0.16519208	1.035207363	1.632557015	0.241534021	1.21846731	0.288277907	0.551749595	0.251545438	1.395947906	0.958980544	1.216918968	0.830048827	1.16833418	1.368071405	1.551622855	1.853987932	0.803233775	1.665342584	0.829633753	1.771181187	0.28622366	0.709728047	1.861919754	1.581389896
gentisate	1.462990366	1.365391692	0.805984141	0.911707967	0.961506727	0.498055387	0.7688428	0.529118842	1.234341407	3.651096847	2.962380253	1.006033337	0.878566254	0.584193625	0.584154887	1.209563082	2.313938849	1.904733313	1.409323685	2.732129507	0.968494939	0.832486277	0.932213567	1.265856153	2.282406672	1.311012245	0.893737725	0.268881537	0.923770768	1	1.110159249
maleate	0.541614841	3.266008641	0.885768925	1.244960432	0.682513547	0.9161471	1.122707712	0.678519722	2.209186844	1.142872085	0.739949846	0.969988782	0.862211282	2.282975862	1.207820123	0.934123673	1.260066715	1.271718713	1.239515337	1.357930254	1	0.828369234	0.915881252	1.298108294	1.003105631	0.951823065	0.969386483	0.537862458	1.02322032	1.04803573	0.912797412
N-acetylaspartate (NAA)	1.383413896	1.160122529	1.105106146	NA	1.07695981	1.185162517	1.047213899	1.069114098	0.803388151	1.113299063	1.106471634	1	1.05435084	1.094928648	0.951985347	0.158826887	0.186183529	NA	0.170123765	NA	0.113427517	0.095976894	0.095530444	NA	NA	0.126608236	NA	NA	NA	0.12117523	0.149698978
erythritol	0.780854758	1.204752738	0.952872748	1.217452006	0.733174542	0.905451842	1.641691725	0.635051012	1.521750181	1.132347158	0.821341297	0.623783953	0.892819547	0.888416447	1.057563149	0.976753212	0.941121417	1.377500571	1.459653419	1.851189301	1.172679142	1.096119468	1.154898449	0.87645389	1.115662088	0.763949876	1	0.290556518	0.945837061	1.554946876	1.600569793
adipate (C6-DC)	0.564608513	1.499348991	1.716520577	2.421775011	1.049958765	5.651296615	0.856943569	1.09754463	2.921211533	1.477191444	0.946704132	1.019173985	1.183225447	6.165630432	2.025547989	0.885775323	0.76207204	0.589599178	1.277861053	0.824584606	0.95813713	1.037446678	0.959199806	0.824256366	0.633085467	0.942875352	1	0.427974638	0.660135153	1.178491274	0.746125746
ribonate	0.753260605	0.940792825	1.068154904	1.074006798	1	1.114048836	0.604269789	0.881564234	1.266433806	1.064915806	1.068494898	0.584116867	0.906407107	1.006181469	1.211108888	0.629484202	1.013805905	0.877861416	0.934992448	1.129790732	0.551168834	1.264155866	1.076114631	1.103821082	0.599217196	0.656922072	1.265192273	0.344888022	0.980968792	1.027283755	0.694214853
threonate	0.359874683	0.280833871	0.86785241	0.541271495	1.464422872	2.039114513	0.371311824	1.392434647	0.816695443	0.476109728	0.533229619	2.467576232	0.538495633	1.492246349	1.516313199	0.745762099	1	1.526196877	0.541337424	2.195793029	1.115183638	2.133015579	3.54856349	2.388464844	0.744356187	0.453396719	3.708641842	0.546747545	2.367828223	3.33096988	0.309449133
galactonate	0.83456568	0.705803561	0.734980529	0.755928541	1.363450895	0.780420413	0.812267357	0.420865048	1.012312602	0.80682059	1.006220929	1.378294689	0.552463505	0.486325283	0.828670592	1.194711591	1	1.292751276	1.284352042	1.39871673	1.215896626	1.324078812	1.388818926	1.279397582	0.859673452	0.588121238	1.196713054	0.327868376	1.43201593	1.313249378	0.737593658
2-hydroxyadipate	3.44763268	1.003511133	0.451432052	4.055824561	1.056241814	1.486549095	1.246430893	NA	5.915019156	1.150200543	0.823911794	1.46632742	0.720974364	4.783697076	1	0.426167411	0.502586807	0.730491983	0.477032293	0.79000405	NA	0.434903599	0.543480071	6.042765597	5.315435266	NA	NA	NA	NA	0.975035846	0.561442373
N-acetylglutamine	0.853534983	0.898446895	0.777585051	0.8384685	1.315189384	1.278933902	0.576625561	0.75523056	0.899554578	1.588198279	0.975381065	0.805804936	0.724148884	1	1.369569747	1.001651439	1.431362466	1.014196353	1.100145844	1.215494863	1.15234697	0.902642483	0.788213273	1.181229237	1.116518424	0.7473723	1.010948272	0.152872661	0.87431451	1.177269998	1.343668501
N-acetylasparagine	0.947308725	0.789101225	0.676997071	0.755161039	1.354050854	0.967357416	0.953690064	0.439178123	0.893784339	1.182867335	1.051557055	1.174630737	0.767867005	0.47096329	0.954438109	1.016150484	1.345328161	0.79505318	0.797148787	0.983849516	1.757584759	1.305827596	1.255592448	1.256651053	1.337726186	0.764488649	1.172202966	NA	1.039801674	1.998860379	1.470000554
alpha-hydroxyisovalerate	1.0113761	1.823503474	0.999284509	1.172089683	0.881649605	0.90183725	3.127654924	0.43635598	1.371837613	1	1.169388465	0.712916368	1.543302022	0.847302551	0.676718666	0.808589407	1.603336795	1.519756434	1.563602651	1.483183486	0.876004389	0.720105815	0.546887019	1.121965583	1.271964425	1.269066138	0.835683524	0.22324417	0.814290073	0.608495275	2.013977418
erythronate*	0.967660913	1.34003539	1.275402071	1.368942135	1	1.075863493	0.635364614	0.761650591	1.530009436	1.327334918	1.197652885	0.888287223	1.175530297	1.030998043	1.443366806	0.780755852	0.705229816	0.949675509	1.084029943	1.150915704	0.916522576	0.784775146	0.842951155	1.114507826	0.859253101	0.807242807	0.856169071	0.269747058	0.937948072	1.08134659	1.12154415
orotidine	0.845322955	1.058193266	1.136682552	0.870270422	0.863732619	1.490991801	0.790052189	0.735390681	1.207028876	1.212976778	0.942933555	1	1.10937192	0.783799149	1.179382541	0.68011635	0.682590567	1.728178926	0.792296662	1.162018191	0.961860273	1.016529422	0.993797391	1.283242106	1.093223029	0.883000135	0.95162821	0.271903089	1.154817643	1.355469182	1.189993607
gulonate*	0.252655919	0.823719784	0.401125943	0.417106792	0.798832585	1.946056041	0.390577231	1.09753302	1.439390369	0.481416214	0.440133712	1.038340792	0.4793201	1.200238275	1.011149136	1.420249942	1	0.952556611	1.071998587	1.385443962	2.358920085	1.819222664	3.148539507	0.916334962	0.621027195	0.526810449	2.59844441	0.646789165	1.640076598	2.40924069	0.353398799
cholesterol sulfate	1.229014965	0.747139188	1.189749109	1.143121474	1.159394259	0.742732592	1.100094612	0.874442491	0.990774116	1.147547447	1.004451871	1.639528714	0.863657689	0.932451517	0.792068538	1.432374568	1.419163539	1.619222154	0.848306616	1.533317857	0.853423268	1.274668904	0.82213385	1.210209007	1.548206862	0.832066436	0.943875762	0.282226502	1	0.940250396	0.880863738
glycerophosphoglycerol	1.1795649	1.169175499	1.422294469	0.680649869	0.828873327	1.058516248	0.972467331	1.098189695	1.297528092	0.977536842	0.631854083	1.8618751	2.105469609	1.022139437	1.12975243	0.610635225	1	0.822412829	0.604571791	1.254502368	0.432242547	1.021392099	0.726635863	1.339435968	0.676779134	0.335630989	1.024017268	0.467416787	1.381748495	0.799691707	0.417173112
glycerophosphoinositol*	0.677687045	1.177062125	1	0.458876734	0.486421792	0.545332091	0.753759457	0.774587177	1.104968886	1.46343887	0.664530603	0.519730247	0.956993141	0.80494548	0.799292493	1.035247252	1.128901333	1.823931564	0.721334281	1.902260753	0.506445729	2.1196799	1.259644304	3.93752567	1.704993618	0.547416629	1.93872693	8.359684493	3.192722664	2.429578367	0.449301989
4-hydroxycinnamate	0.368694097	0.876523308	0.245093486	1.254490102	1.768045254	NA	0.505286085	NA	0.597340993	0.88924452	0.332959716	1.558769877	0.688139968	0.602849239	0.580786114	2.095752377	1.090532159	1.604838638	0.919835713	1.342617567	1.555104784	1.140174469	1.209452882	1.671261337	2.283257121	1	0.909653161	0.183994829	0.382859911	1.664130983	2.330196662
N2-acetyllysine	0.73234886	0.914455744	1.090004073	NA	1.597631557	0.904394691	NA	0.699454835	0.982043369	1.443061395	0.443192566	1.748726835	0.669874605	0.821494568	1.308116268	0.731690703	0.932727645	1.840472952	1.204532536	1.625495056	0.868881847	1.130147027	1.055089553	1.410425109	1.722221072	0.732206183	1.017956631	NA	0.904735276	1.612157028	0.465795415
3,4-dihydroxybutyrate	0.948016603	1.275967782	1.398322057	1.556233092	1	1.169843838	0.747463003	0.774704698	1.498182468	1.737169766	1.546229982	0.520643337	0.955913805	1.166060024	1.416958929	0.822132882	0.93961509	1.110338709	1.033554627	1.19872252	0.9464539	0.675055707	0.741221036	1.079159473	1.050035639	1.203080321	0.449796533	0.155215288	0.903788478	0.791850569	0.997638987
mannitol/sorbitol	0.638268319	0.889090642	0.960064751	1.044308846	0.790998118	1.188613651	1.811691555	0.579080121	1.615987022	0.801822711	0.891340565	1	0.862150992	0.669895413	0.945061455	0.514332832	1.192653528	2.614501218	1.551908422	2.487767033	0.983743813	1.755528345	2.344206858	0.93438548	1.613162209	1.509435901	1.962013116	0.524407707	1.536679029	2.111430484	0.552171769
3-methyladipate	1.252851561	1.920424281	2.790260436	1.200681687	1.789275123	5.444743369	0.411024049	2.159067142	1.717841156	1.796639122	2.024278929	2.025759681	1.976059847	2.686682535	2.859542462	0.484304583	0.90416225	1.024635995	0.638816543	0.927286478	0.526799468	0.652262601	0.564540358	0.762291555	0.619501554	0.609677058	0.725780119	NA	0.803140276	0.975364005	0.907515016
N-acetylserine	0.87800268	0.83714206	0.992268914	0.860948759	0.962143506	0.932686795	2.136590678	0.666027836	1.342481782	0.96476576	1.163657555	0.914351416	0.998747445	0.678172022	0.931899252	1.055077717	1.149830658	1.216778145	1.178271995	1.612767998	1.350627552	1.024986653	1.507803685	1.235182213	1.229381051	1	1.254276062	0.349385709	0.984948092	1.506506925	0.994848493
chiro-inositol	1.237184397	1.469435085	1.181020973	1.382941029	1.385799133	0.508420648	1.089513718	0.471228809	1.266300045	1.069063712	1.181688305	1.65304404	0.733183389	0.609855563	0.877595291	0.67226215	0.802121463	1.27455527	1.699028045	1.554571042	0.67262795	0.928585085	1.133559272	0.836467277	0.941129963	0.499840858	0.862905305	0.224389532	0.734598508	1	1.902348239
pinitol	0.746487393	1.140604914	NA	2.122423136	0.990051523	0.598735721	0.88051539	NA	0.720627458	1.412968635	NA	1.009948477	0.379251903	0.459086196	NA	1.256352768	0.685555092	0.849522362	0.983726739	1.607028945	1.187153248	1.246206429	1.625693505	0.61849926	1.406037829	0.633604573	1.422395888	NA	0.822855153	1.576626111	2.920184927
2-hydroxyglutarate	0.769331682	1.727900092	1.095373062	1.205686203	1.695706324	1.412092301	1.421113587	0.544653327	1.364422639	1.466492926	1.066256637	1.906622317	1.126865126	1.065745772	1.670849288	0.483206389	1.069352905	1.01517286	0.733940253	0.835860895	0.414018059	0.672962021	0.704734551	0.810926947	0.604132033	0.555456284	1	0.232538851	0.651092035	0.786492864	0.848996668
2S,3R-dihydroxybutyrate	1.170770553	3.384665598	3.793116806	2.251993536	0.91747216	1.754320725	0.947074365	0.93876607	1.0521212	1.62799344	1.223692517	0.963700284	1.709433326	1.293345793	1.230228881	0.785660672	1.068932358	0.894906511	1	0.91847193	0.981306165	0.674772004	0.822101038	1.279747176	1.02318194	0.851227296	0.987983027	0.365608092	0.880341393	0.893882955	2.231063297
2,4-dihydroxybutyrate	0.851567628	0.85888013	0.753220411	0.76763549	0.868464278	0.762467374	0.866694	0.668408402	1.208788112	1.002905899	1.008078756	1.129128385	0.835832343	1.040632091	0.899819808	1.058659342	0.985214163	1.37511583	1.445415618	0.997094101	0.898888595	1.223271736	0.839990723	1.330124684	1.259700797	1.130258097	1.285968962	NA	1.519469107	0.893547762	1.840404379
2R,3R-dihydroxybutyrate	1.033949903	1.145295884	1.429373433	1.151478565	0.97959988	1.349522121	0.665793034	0.583707747	0.997389893	1	0.836736268	1.404765726	1.327656483	0.85155651	1.225102775	0.767147649	0.910985437	1.034110323	1.377073662	1.103215424	0.761711996	0.858080411	0.704494205	1.220676068	0.89443441	0.617939876	1.033962528	0.353804775	1.025081201	0.872658542	1.36000227
alpha-ketoglutaramate*	0.907493753	1.657937799	1.179078393	2.04684422	1.002311825	0.947569377	1.705223896	0.639008139	1.2398074	1.540800761	1.291281053	0.799040593	1.007067552	1.165623297	0.696310767	0.575070954	0.702697587	1.108705543	1.012491207	0.948476366	0.862397007	0.755668293	0.935823547	1.379526321	1.002206596	0.966041155	0.819366932	NA	0.991667641	0.997793404	1.00451016
2,3-dihydroxyisovalerate	2.585565478	0.6129673	0.421910567	0.843871156	1.284372109	1.848407945	0.683860874	0.316639978	1.152394937	0.650725538	1.020353813	1.276529449	0.71454514	1.146240987	2.015249688	0.890559871	0.484887397	0.741579714	1.208670743	1.373399539	1.089996207	1	1.026702784	0.912524512	0.865676235	0.625762754	0.863060537	0.343516888	1.041953738	1.186290097	2.263537707
3-methylglutaconate	0.768869867	1.763764992	1.391785197	1.369661007	0.811065808	1.719557482	1.032061463	0.832989727	1.439828857	1.747365564	1.065035046	0.879369227	1.62754371	2.160864191	1.471716955	0.748773594	0.757559306	1.297987035	0.858307701	1.464171699	0.54699513	0.591998956	0.744825388	1.023438897	0.997250697	0.674813191	1.028410939	0.171145807	0.792036967	1	0.93888455
hydantoin-5-propionate	2.827858978	5.14463862	5.64062394	2.361616217	1.510944613	0.64732376	1.000987321	0.588260515	3.461877503	1.940844317	1.412993304	0.370176607	4.494065747	0.999012679	1.609569542	0.458213401	1.701759182	0.831292968	0.965361154	0.817375083	1.559873064	0.169856612	1.031143886	0.982060059	0.502625153	0.463216877	NA	0.153846078	0.414141901	0.937211683	3.611914921
4-hydroxy-2-oxoglutaric acid	1.78687207	1.243092212	1.150594392	1.081082742	1.306037061	1.179478391	1.27365455	1.28039155	0.671988502	1	1.00353397	1.072180448	1.082779993	1.537482537	1.50234613	0.939083343	0.340532861	0.410498372	0.690031841	NA	0.831844496	0.525202287	0.242510702	0.30537518	0.227946964	0.604006269	0.707838794	NA	0.617546456	0.487054324	1.594092243
sedoheptulose	0.667707512	0.93814372	1.530177405	0.94094891	NA	0.901077079	NA	0.585296019	1.819895892	0.931640509	1.1923444	0.652325738	1.26275361	1.243916562	0.841998754	NA	0.981955131	14.84707865	1.089978046	2.712280315	1.05325717	0.71550587	1	1.715499949	1.214441342	NA	0.976257125	NA	0.789079059	1.140227541	NA
2-O-methylascorbic acid	0.683923029	1.651765056	1.583304952	1.330151518	1.351256425	1.047677632	0.448132557	1.449310387	1.236882747	1.530089723	0.87504041	1.355986197	0.980201785	1	1.344789589	0.652723616	0.447612177	0.730321043	0.82821935	0.835479544	1.058806306	0.916477268	1.216052048	0.58981151	0.740165661	0.449359749	1.142811285	0.189645902	0.833760824	1.162768619	1.641098161
mannonate*	0.80413085	1.04029319	1.302392164	1.373737098	1.130216223	1.007383748	0.63286673	0.872020238	1.559277054	1.204683474	1.41627597	1.233195068	0.8658949	0.799084229	1.269600698	0.643582403	0.99920672	1.114430785	0.789143583	1.265665157	0.664108892	0.908967956	0.775808356	1.816321128	1	0.672101711	0.830465252	0.489599023	1.20001223	1.068961897	0.603389126
3-hydroxyadipate	0.536600616	1.365222766	1.824008824	2.058562746	1.248129982	6.518457699	0.675473609	1.213238835	1.926979673	1.480191372	1.195573897	1.393221669	0.985387453	3.376265467	1.859975481	0.645256014	0.895373254	1.115773886	0.833209083	2.410521413	0.538392532	0.618980453	0.959655286	1.927154488	0.507032433	0.679302633	0.890668799	0.181849864	0.658477481	1	0.360856438
N-formylanthranilic acid	0.722931456	1.11021629	0.615658929	0.600919139	1	0.586237036	0.638298281	0.688878905	0.933384261	0.719739467	0.715704904	0.935586838	0.82792449	0.654287947	0.714383357	1.262431891	1.449245442	1.90942511	1.817600344	1.500023599	1.19868125	1.356247717	1.452374501	1.400073769	1.680995076	1.246309371	1.359780581	0.715865727	1.243085916	1.430831193	0.925961923
2-keto-3-deoxy-gluconate	0.638398965	0.596499781	1.112625084	0.601718011	0.92328229	1.367012661	0.679898771	1.116367105	0.972856621	0.830908172	0.963379124	1.027143379	1.180985044	1.551870753	1.501754001	0.697544628	1.216870675	26.4658369	0.347844247	1.134008385	0.302214486	2.082752433	1.877534089	2.734634115	1.613925351	0.261794945	0.893840486	NA	0.905083712	1.329396774	0.190717158
arabonate/xylonate	0.803226539	1.044794794	1.262252403	1.033454503	1	1.133512354	0.578176321	0.935120774	1.417738646	1.088124191	0.849240699	1.130793188	1.016353211	1.112444559	1.020360677	0.775110544	0.933264876	0.996529494	0.81181288	1.209838383	1.154113012	0.939031631	0.993331468	1.131031475	1.013302025	0.8052757	1.028592316	0.362669485	0.970185821	0.982280837	0.608124517
ribulose/xylulose	NA	NA	NA	0.799091241	NA	0.796145985	NA	NA	1.353160584	0.651875912	NA	NA	0.830543796	0.735160584	NA	0.858543796	NA	5.026883212	0.781682482	1	1.12299635	1.652532847	1.540091241	1.237959854	NA	NA	1.131441606	NA	1.455788321	0.91029562	NA
arabitol/xylitol	0.655374771	0.946956547	0.611391226	1.005015527	0.699182283	0.792224438	0.633243306	0.46656749	1.522234173	0.940804149	0.739517844	0.710527788	0.944800076	0.619290295	0.669281648	1.499283367	1.274871513	1.357639053	1	1.283965184	1.189045944	1.22914877	1.850700692	1.338959435	1.050840075	0.982554934	1.743069951	0.433665271	1.596718876	1.573504408	1.05749686
2-hydroxybutyrate/2-hydroxyisobutyrate	1.525170792	2.930323065	3.150118498	1.993734996	1.159058312	1.491310889	1.484255451	0.553909947	1.105138956	1.895909874	1.287260457	1.03784793	1.729107701	1.456389221	0.798117636	0.622542934	1.248686871	0.744627736	1	0.853000042	0.580496492	0.440575249	0.332801042	0.654311728	0.508150513	0.863385167	0.590351631	0.136402985	0.595275532	0.34794537	1.632951446
isocitric lactone	0.606785774	2.010827234	1.082183875	2.074910344	0.629907963	1.065550833	0.620887552	0.420559755	1.537098945	1.43067111	0.980839119	0.416069245	1.453512429	0.909331767	0.798815889	0.583644746	1.463700852	1.470739752	0.923484924	1.402179833	0.597674594	0.493781448	1.106655615	1.644014879	1.256616738	1	1.074728805	0.498444934	0.562379046	1.312729278	0.865437114
3-carboxyadipate	1.236124306	1.08852283	NA	1.27211004	0.934587141	0.910464115	1.131543517	1	1.004693905	0.863913486	0.936639494	0.812423562	1.093212799	1.179731829	1.197931375	NA	1.11150289	0.8862886	0.800118627	0.728319065	NA	NA	0.893180518	0.937655173	1.077909382	1.162009942	0.654015736	0.963772813	1.027019154	0.858228835	1.382878071
ascorbic acid 2-sulfate	0.592360231	0.920470482	1.26939103	0.978916637	3.228882926	3.718907603	0.824085062	3.399724237	1.446172362	0.805685159	0.760002292	4.32390976	1.321603873	3.039972087	3.405526039	0.836271879	0.794499582	0.661873972	0.813782734	0.861380431	1.900482753	3.155890126	3.246207422	1	0.796441382	0.506149033	4.775624343	0.72940883	2.416920629	3.796869522	0.660552469
caffeic acid sulfate	0.4634313	0.14702378	NA	0.43679011	1	0.310876948	0.540408984	NA	0.586847339	0.26837895	0.332597383	0.881890933	NA	NA	0.187132546	1.408421105	1.372509132	1.918544069	0.876602724	1.102880839	1.92859667	1.845714706	1.646700108	1.65752358	1.844784344	1.033677541	1.763315904	0.273812577	1.8383281	3.573515799	0.358140902
perfluorooctanesulfonate (PFOS)	0.998494846	0.521936852	1.043765241	1	0.703822595	0.604692583	0.584581435	0.331012697	1.203752752	1.033263307	1.074670297	0.571653689	0.868179855	0.575251232	0.76062076	0.920151593	1.441917716	1.300691955	1.307010389	1.313097106	1.15162398	0.870858018	0.834631696	1.286771788	1.367549071	1.110863204	1.288589368	0.190384213	0.825696451	1.00121245	1.284976669
lyxonate	0.69407627	0.723302522	0.836071386	0.789505985	1.145850771	1.282260704	0.819534835	1.33190824	1.238816219	0.770094348	0.953498727	1.431582249	0.809147945	1.295786679	1.482871854	1	0.969873682	0.737304005	0.973863455	0.833561553	1.418613323	1.309102716	1.412481776	0.778676227	1.065507895	1.069348465	1.258763622	0.642810332	1.167031191	1.37584618	0.459915922
heptenedioate (C7:1-DC)*	0.490619628	1.412307503	2.497840503	1.649341157	1.00879021	10.13895322	0.427013829	1.453617626	2.487360146	1.1530567	2.130184756	0.363882818	1.456616156	1.928876131	2.94910473	NA	0.442257765	0.598606566	0.888295707	0.781419022	NA	0.300761472	0.45576323	1.055797782	NA	0.99120979	NA	NA	0.503280623	0.712213633	0.636922991
2,2'-methylenebis(6-tert-butyl-p-cresol)	7.467262131	0.721901963	2.578523325	8.999034995	2.814896579	0.365247011	0.300278913	0.272647472	1.782690152	0.965324336	8.233443982	5.737548033	0.86282827	1.034675664	0.643410449	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	NA	0.895463142
ascorbic acid 3-sulfate*	0.701628373	0.879735106	1.292559645	0.992077553	2.690100743	3.012330057	0.821806746	3.282713591	1.846503678	0.913474409	1	3.457682958	1.370154562	2.753784926	2.831840502	0.638726455	0.91465257	0.618419775	0.850274206	0.910880316	1.366127661	2.055274939	1.853666383	0.798161713	0.636314467	0.560062609	2.759191351	0.592830701	1.596323813	2.214962556	0.714361698
succinoyltaurine	0.398912415	1.205974957	1	1.456830973	0.779086398	3.998359354	0.365761347	7.966706159	0.928976312	1.213539462	1.155187572	4.056874056	5.46856848	12.12964109	2.776088149	0.441619305	0.755428534	0.283714022	0.381704418	0.675517805	0.424857164	0.685940291	3.57656306	0.475416611	0.479073624	0.408600992	4.475509289	1.181019605	8.34660211	2.990020865	0.562150423
2-hydroxy-4-(methylthio)butanoic acid	1.058908829	1.478289115	0.847620263	0.904263623	0.822746504	0.913799475	3.195010996	0.334218861	2.381835146	1.167889998	1	0.565263578	1.435212054	0.624359678	0.609684674	1.242113532	3.017194033	3.106884739	2.601168034	5.180268045	0.785413494	0.626220776	0.984037308	1.303388923	1.755312749	1.47783337	0.9369298	0.150927981	0.655988412	0.712553882	1.532837703
pentose acid*	0.543040446	1.076369333	0.250207101	1.911590601	1.702188174	1.176566419	1.07918647	0.414461243	1.505168855	1.68474638	0.710859052	1.40419698	0.539524147	0.96963547	0.578952943	0.892580705	0.734212997	0.984506839	0.822477245	1.015494469	1.199040526	1	1.39758109	0.589647644	1.204134735	0.706849111	1.098831453	0.212310011	0.661797157	1.675502964	1.56926623
perfluorohexanesulfonate (PFHxS)	NA	NA	NA	NA	0.474837968	0.634751195	NA	0.452729875	NA	NA	NA	0.775330214	0.491386438	1.204479111	1.188058074	NA	NA	NA	NA	NA	0.811941926	1.636354476	1.370304623	NA	NA	NA	2.083877392	0.241440523	1.659944345	1.800031414	NA

metabolite_name	CHEM_ID	LIB_ID	COMP_ID	CHRO_LIB_ENTRY_ID	SUPER_PATHWAY	SUB_PATHWAY	PATHWAY_SORTORDER	TYPE	INCHIKEY	SMILES	PLOT_NAME	CAS	CHEMSPIDER	HMDB	KEGG	PUBCHEM	PLATFORM	metab.id
mevalonate	30	305	39583	146992	Lipid	Mevalonate Metabolism	3197	NAMED	KJTLQQUUPVSXIM-UHFFFAOYSA-N	CC(CCO)(CC(O)=O)O	mevalonate	96949-03-0	388367	HMDB0000227	C02104	449	Polar	M0000000030
2-oxoadipate	92	305	38347	147843	Amino Acid	Lysine Metabolism	127	NAMED	FGSBNBBHOZHUBO-UHFFFAOYSA-N	OC(C(CCCC(O)=O)=O)=O	2-oxoadipate	3184-35-8	70	HMDB0000225	C00322	71	Polar	M0000000092
alpha-ketoglutarate	93	305	528	146398	Energy	TCA Cycle	1463	NAMED	KPGXRSRHYNQIFN-UHFFFAOYSA-N	O=C(C(O)=O)CCC(O)=O	alpha-ketoglutarate	328-50-7,22202-68-2,305-72-6	50	HMDB0000208	C00026	51	Polar	M0000000093
3-hydroxyisobutyrate	111	305	1549	147711	Amino Acid	Leucine, Isoleucine and Valine Metabolism	433	NAMED	DBXBTMSZEOQQDU-UHFFFAOYSA-N	CC(C(O)=O)CO	3-hydroxyisobutyrate	2068-83-9	10140307	HMDB0000023,HMDB0000336	C01188,C06001	11966314	Polar	M0000000111
3-hydroxy-3-methylglutarate	112	305	531	146400	Lipid	Mevalonate Metabolism	3195	NAMED	NPOAOTPXWNWTSH-UHFFFAOYSA-N	CC(CC(O)=O)(CC(O)=O)O	3-hydroxy-3-methylglutarate	503-49-1	4573695	HMDB0000355	C03761	16,625,459,993	Polar	M0000000112
quinolinate	182	305	1899	146452	Cofactors and Vitamins	Nicotinate and Nicotinamide Metabolism	4320	NAMED	GJAWHXHKYYXBSV-UHFFFAOYSA-N	OC(C(C=CC=N1)=C1C(O)=O)=O	quinolinate	89-00-9	1037	HMDB0000232	C03722	1066	Polar	M0000000182
allantoic acid	218	305	33434	146950	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4154	NAMED	NUCLJNSWZCHRKL-UHFFFAOYSA-N	OC(C(NC(N)=O)NC(N)=O)=O	allantoic acid	99-16-1	198	HMDB0001209	C00499	203	Polar	M0000000218
2-hydroxyphenylacetate	235	305	1432	145724	Amino Acid	Phenylalanine Metabolism	161	NAMED	CCVYRRGZDBSHFU-UHFFFAOYSA-N	OC(CC1=C(O)C=CC=C1)=O	2-hydroxyphenylacetate	614-75-5	11476	HMDB0000669	C05852	11970	Polar	M0000000235
phenylpyruvate	241	305	566	147094	Amino Acid	Phenylalanine Metabolism	155	NAMED	BTNMPGBKDVTSJY-UHFFFAOYSA-N	O=C(C(O)=O)CC1=CC=CC=C1	phenylpyruvate	156-06-9	972	HMDB0000205	C00166	997	Polar	M0000000241
succinate	252	305	1437	147106	Energy	TCA Cycle	1466	NAMED	KDYFGRWQOYBRFD-UHFFFAOYSA-N	OC(CCC(O)=O)=O	succinate	110-15-6	1078	HMDB0000254	C00042	1110	Polar	M0000000252
3-hydroxybutyrate (BHBA)	254	305	542	145710	Lipid	Ketone Bodies	1956	NAMED	WHBMMWSBFZVSSR-UHFFFAOYSA-N	CC(O)CC(O)=O	3-hydroxybutyrate (BHBA)	625-72-9	428	HMDB0000442,HMDB0000357,HMDB0000011	C03197,C01089	9,431,844,192,135	Polar	M0000000254
dehydroascorbate	301	305	1659	152114	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4372	NAMED	SBJKKFFYIZUCET-UHFFFAOYSA-N	OCC(C1OC(C(C1=O)=O)=O)O	dehydroascorbate	490-83-5	812	HMDB0001264	C05422	440667	Polar	M0000000301
fumarate	330	305	1643	146876	Energy	TCA Cycle	1467	NAMED	VZCYOOQTPOCHFL-OWOJBTEDSA-N	OC(/C=C/C(O)=O)=O	fumarate	100-17-8	10197150	HMDB0000134	C00122	444972	Polar	M0000000330
gluconate	338	305	587	147098	Xenobiotics	Food Component/Plant	4827	NAMED	RGHNJXZEOKUKBD-SQOUGZDYSA-N	OC([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=O	gluconate	527-07-1	10240	HMDB0000625	C00257	106,903,085,666	Polar	M0000000338
glutarate (C5-DC)	339	305	396	146390	Lipid	Fatty Acid, Dicarboxylate	1677	NAMED	JFCQEDHGNNZCLN-UHFFFAOYSA-N	OC(CCCC(O)=O)=O	glutarate (C5-DC)	110-94-1	3618533	HMDB0000661	C00489	7,434,418,048	Polar	M0000000339
myo-inositol	363	305	1124	145716	Lipid	Inositol Metabolism	2219	NAMED	CDAISMWEOUEBRE-GPIVLXJGSA-N	O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	myo-inositol	87-89-8	10239179	HMDB0000211	C00137	892	Polar	M0000000363
2-aminoadipate	381	305	6146	147948	Amino Acid	Lysine Metabolism	125	NAMED	OYIFNHCXNCRBQI-UHFFFAOYSA-N	OC(CCCC(N)C(O)=O)=O	2-aminoadipate	1118-90-7,542-32-5	456	HMDB0000510	C00956	92136	Polar	M0000000381
methylmalonate (MMA)	418	305	1496	145730	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	1792	NAMED	ZIYVHBGGAOATLY-UHFFFAOYSA-N	O=C(C(C(O)=O)C)O	methylmalonate (MMA)	516-05-2	473	HMDB0000202	C02170	487	Polar	M0000000418
orotate	445	305	1505	146440	Nucleotide	Pyrimidine Metabolism, Orotate containing	4227	NAMED	PXQPEWDEAKTCGB-UHFFFAOYSA-N	O=C(C1=CC(O)=NC(O)=N1)O	orotate	50887-69-9	942	HMDB0000226	C00295	967	Polar	M0000000445
lactate	482	305	527	146396	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1257	NAMED	JVTAAEKCZFNVCJ-UHFFFAOYSA-N	CC(O)C(O)=O	lactate	79-33-4	592	HMDB0000190	C00186	612	Polar	M0000000482
salicylate	501	305	1515	164364	Xenobiotics	Drug - Topical Agents	5989	NAMED	YGSDEFSMJLZEOE-UHFFFAOYSA-N	OC1=C(C(O)=O)C=CC=C1	salicylate	69-72-7	331	HMDB0001895	C00805	338	Polar	M0000000501
trans-urocanate	537	305	607	145714	Amino Acid	Histidine Metabolism	80	NAMED	LOIYMIARKYCTBW-OWOJBTEDSA-N	O=C(O)/C=C/C1=CNC=N1	trans-urocanate	104-98-3	643824	HMDB0000301	C00785	736715	Polar	M0000000537
glucose	572	305	48152	151982	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1240	NAMED	WQZGKKKJIJFFOK-DVKNGEFBSA-N	O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	glucose	50-99-7	71358	HMDB0000122	C00031	5793	Polar	M0000000572
alpha-ketobutyrate	796	305	4968	152126	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	460	NAMED	TYEYBOSBBBHJIV-UHFFFAOYSA-N	OC(C(CC)=O)=O	alpha-ketobutyrate	600-18-0	2829426	HMDB0000005	C00109	58	Polar	M0000000796
mannose	803	305	48153	152039	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1370	NAMED	WQZGKKKJIJFFOK-DXQLJALPSA-N	O[C@@H]1C(CO)O[C@@H](O)[C@@H](O)[C@H]1O	mannose	3458-28-4	141983	HMDB0000169	C00159,C02209,C00936	8,230,843,968,018,560,000,000	Polar	M0000000803
malonate	818	305	15872	147518	Lipid	Fatty Acid Synthesis	1490	NAMED	OFOBLEOULBTSOW-UHFFFAOYSA-N	O=C(O)CC(O)=O	malonate	26522-22-85-0,141-82-2	844	HMDB0000691	C00383	867	Polar	M0000000818
uracil	825	305	605	146422	Nucleotide	Pyrimidine Metabolism, Uracil containing	4240	NAMED	ISAKRJDGNUQOIC-UHFFFAOYSA-N	O=C(NC=C1)NC1=O	uracil	66-22-8	1141	HMDB0000300	C00106	1174	Polar	M0000000825
xylose	826	305	15581	146484	Carbohydrate	Pentose Metabolism	1284	NAMED	PYMYPHUHKUWMLA-VPENINKCSA-N	O=C[C@@H]([C@H]([C@@H](CO)O)O)O	xylose	609-06-3	85957	HMDB0000098	C00181	135191	Polar	M0000000826
fructose	878	305	48195	153126	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1364	NAMED	RFSUNEUAIZKAJO-ARQDHWQXSA-N	OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	fructose	57-48-7	5764	HMDB0000660	C00095	2723872	Polar	M0000000878
maltose	913	305	15586	146486	Carbohydrate	Glycogen Metabolism	1317	NAMED	GUBGYTABKSRVRQ-ASMJPISFSA-N	O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O)O)O)O	maltose	6363-53-7	388469	HMDB0000163	C00208	10991489	Polar	M0000000913
dihydroorotate	923	305	601	145712	Nucleotide	Pyrimidine Metabolism, Orotate containing	4226	NAMED	UFIVEPVSAGBUSI-UHFFFAOYSA-N	O=C(C(NC1=O)CC(N1)=O)O	dihydroorotate	155-54-4	628	HMDB03349	C00337	648	Polar	M0000000923
sucrose	935	305	1519	147116	Carbohydrate	Disaccharides and Oligosaccharides	1343	NAMED	CZMRCDWAGMRECN-UGDNZRGBSA-N	OC[C@]1(O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]([C@@H]([C@@H](CO)O1)O)O	sucrose	57-50-1	5768	HMDB0000258	C00089	5988	Polar	M0000000935
allantoin	1002	305	1107	146424	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	4153	NAMED	POJWUDADGALRAB-UHFFFAOYSA-N	O=C(N1)C(NC(N)=O)NC1=O	allantoin	97-59-6	199	HMDB0000462	C02348,C01551,C02350	439,714,204,439,713	Polar	M0000001002
glycerate	1052	305	1572	146444	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	1260	NAMED	RBNPOMFGQQGHHO-UHFFFAOYSA-N	O=C(O)C(O)CO	glycerate	600-19-1	732	HMDB0000139,HMDB0006372	C00258	439,194,752	Polar	M0000001052
N-carbamoylaspartate	1108	305	1594	147490	Nucleotide	Pyrimidine Metabolism, Orotate containing	4225	NAMED	HLKXYZVTANABHZ-REOHCLBHSA-N	OC([C@H](CC(O)=O)NC(N)=O)=O	N-carbamoylaspartate	923-37-5	4573859	HMDB0000828	C00438	93072	Polar	M0000001108
N-acetylalanine	1110	305	1585	147717	Amino Acid	Alanine and Aspartate Metabolism	31	NAMED	KTHDTJVBEPMMGL-VKHMYHEASA-N	O=C(O)[C@@H](NC(C)=O)C	N-acetylalanine	97-69-8	79449	HMDB0000766	C02847	88064	Polar	M0000001110
N-acetylneuraminate	1162	305	32377	147564	Carbohydrate	Aminosugar Metabolism	1436	NAMED	SQVRNKJHWKZAKO-UHFFFAOYSA-N	OC1(C(O)=O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1	N-acetylneuraminate	131-48-6	10292217	HMDB0000230	C00270	439197	Polar	M0000001162
methylsuccinate	2051	305	15745	146490	Amino Acid	Leucine, Isoleucine and Valine Metabolism	415	NAMED	WXUAQHNMJWJLTG-UHFFFAOYSA-N	CC(C(O)=O)CC(O)=O	methylsuccinate	498-21-5	9922	HMDB0001844	NA	10349	Polar	M0000002051
tricarballylate	2053	305	15729	147741	Energy	TCA Cycle	1474	NAMED	KQTIIICEAUMSDG-UHFFFAOYSA-N	OC(CC(C(O)=O)CC(O)=O)=O	tricarballylate	99-14-9	14220	HMDB0031193	C19806	14925	Polar	M0000002053
ethylmalonate	2054	305	15765	147158	Amino Acid	Leucine, Isoleucine and Valine Metabolism	412	NAMED	UKFXDFUAPNAMPJ-UHFFFAOYSA-N	CCC(C(O)=O)C(O)=O	ethylmalonate	601-75-2	11263	HMDB0000622	NA	11756	Polar	M0000002054
2-ketogulonate	100000092	305	15306	145760	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1386	NAMED	VBUYCZFBVCCYFD-NUNKFHFFSA-N	OC[C@H](O)[C@@H](O)[C@H](O)C(C(O)=O)=O	2-ketogulonate	342385-52-8	92502	HMDB0011732	C15673	102424	Polar	M0100000092
pimelate (C7-DC)	100000101	305	15704	147156	Lipid	Fatty Acid, Dicarboxylate	1691	NAMED	WLJVNTCWHIRURA-UHFFFAOYSA-N	OC(CCCCCC(O)=O)=O	pimelate (C7-DC)	111-16-0	376	HMDB0000857	C02656	385	Polar	M0100000101
creatine phosphate	100000112	305	33951	147990	Amino Acid	Creatine Metabolism	538	NAMED	DRBBFCLWYRJSJZ-UHFFFAOYSA-N	N=C(N(C)CC(O)=O)NP(O)(O)=O	creatine phosphate	922-32-7,67-07-2	567	HMDB0001511	C02305	9,548,602,587	Polar	M0100000112
glucuronate	100000257	305	15443	146478	Carbohydrate	Aminosugar Metabolism	1424	NAMED	AEMOLEFTQBMNLQ-QIUUJYRFSA-N	O[C@@H]1O[C@H]([C@](O)=O)[C@@H](O)[C@H](O)[C@H]1O	glucuronate	207300-70-7	58552	HMDB0000127	C16245	441,478,236,779,769,000,000,000,000,000	Polar	M0100000257
allo-threonine	100000272	305	15142	145758	Amino Acid	Glycine, Serine and Threonine Metabolism	19	NAMED	AYFVYJQAPQTCCC-HRFVKAFMSA-N	O=C(O)[C@@H](N)[C@H](C)O	allo-threonine	28954-12-3	89699	HMDB0004041	C05519	99289	Polar	M0100000272
N-acetylglutamate	100000282	305	15720	164302	Amino Acid	Glutamate Metabolism	49	NAMED	RFMMMVDNIPUKGG-YFKPBYRVSA-N	O=C(O)CC[C@@H](C(O)=O)NC(C)=O	N-acetylglutamate	8/3/17	1266066	HMDB0001138	C00624	70914	Polar	M0100000282
ribitol	100000406	305	15772	146492	Carbohydrate	Pentose Metabolism	1279	NAMED	HEBKCHPVOIAQTA-ZXFHETKHSA-N	OC[C@@H](O)[C@@H](O)[C@@H](O)CO	ribitol	488-81-3	10254628	HMDB0002917,HMDB0001851,HMDB0000568,HMDB0000508	C00379,C01904,C00474,C00532	6912	Polar	M0100000406
2-isopropylmalate	100000409	305	15667	152132	Xenobiotics	Food Component/Plant	4802	NAMED	BITYXLXUCSKTJS-UHFFFAOYSA-N	OC(CC(O)=O)(C(C)C)C(O)=O	2-isopropylmalate	3237-44-3	76	HMDB0000402	C02504	77	Polar	M0100000409
quinate	100000442	305	18335	146498	Xenobiotics	Food Component/Plant	4927	NAMED	AAWZDTNXLSGCEK-WYWMIBKRSA-N	O[C@@]1([C@](O)(C[C@@](C(O)=O)(C[C@]1(O)[H])O)[H])[H]	quinate	77-95-2	10246715	HMDB0003072	C00296	6508	Polar	M0100000442
gentisate	100000447	305	18280	152144	Amino Acid	Tyrosine Metabolism	224	NAMED	WXTMDXOMEHJXQO-UHFFFAOYSA-N	O=C(O)C1=CC(O)=CC=C1O	gentisate	490-79-9	3350	HMDB0000152	C00628	3469	Polar	M0100000447
maleate	100000707	305	20676	147767	Lipid	Fatty Acid, Dicarboxylate	1689	NAMED	VZCYOOQTPOCHFL-UHFFFAOYSA-N	O=C(C=CC(O)=O)O	maleate	110-16-7	392248	HMDB0000176	C01384	444266	Polar	M0100000707
N-acetylaspartate (NAA)	100000787	305	22185	147184	Amino Acid	Alanine and Aspartate Metabolism	37	NAMED	OTCCIMWXFLJLIA-BYPYZUCNSA-N	OC([C@@H](NC(C)=O)CC(O)=O)=O	N-acetylaspartate (NAA)	997-55-7,997-55-7	58576	HMDB0000812	C01042	65065	Polar	M0100000787
erythritol	100000846	305	20699	146508	Xenobiotics	Food Component/Plant	4917	NAMED	UNXHWFMMPAWVPI-UHFFFAOYSA-N	OCC(O)C(CO)O	erythritol	149-32-6	13835932	HMDB0002994	C00503	222285	Polar	M0100000846
adipate (C6-DC)	100000863	305	21134	147544	Lipid	Fatty Acid, Dicarboxylate	1683	NAMED	WNLRTRBMVRJNCN-UHFFFAOYSA-N	OC(CCCCC(O)=O)=O	adipate	124-04-9	191	HMDB0000448	C06104	196	Polar	M0100000863
ribonate	100001007	305	27731	147186	Carbohydrate	Pentose Metabolism	1280	NAMED	QXKAIJAYHKCRRA-BXXZVTAOSA-N	OC([C@H](O)[C@H](O)[C@H](O)CO)=O	ribonate	8/3/36	4574162	HMDB0000867	C01685	5460677	Polar	M0100001007
threonate	100001022	305	27738	146524	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4374	NAMED	JPIJQSOTBSSVTP-UHFFFAOYSA-N	O=C(O)C(O)([H])C([H])(O)CO	threonate	70753-61-6	133224	HMDB0062620,HMDB0000943	C01620	1,511,525,460,407	Polar	M0100001022
galactonate	100001026	305	27719	152158	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1390	NAMED	RGHNJXZEOKUKBD-MGCNEYSASA-N	O[C@H]([C@H]([C@H]([C@@H](CO)O)O)O)C(O)=O	galactonate	299-28-5	114198	HMDB0000565	C00880,C15930	12,310,779,128,869	Polar	M0100001026
2-hydroxyadipate	100001153	305	31934	145806	Lipid	Fatty Acid, Dicarboxylate	1685	NAMED	OTTXIFWBPRRYOG-UHFFFAOYSA-N	O=C(O)C(O)CCCC(O)=O	2-hydroxyadipate	18294-85-4	167943	HMDB0000321	C02360	193530	Polar	M0100001153
N-acetylglutamine	100001253	305	33943	146952	Amino Acid	Glutamate Metabolism	50	NAMED	KSMRODHGGIIXDV-YFKPBYRVSA-N	OC([C@H](CCC(N)=O)NC(C)=O)=O	N-acetylglutamine	2490-97-3	158492	HMDB0006029	C02716	182230	Polar	M0100001253
N-acetylasparagine	100001257	305	33942	147568	Amino Acid	Alanine and Aspartate Metabolism	42	NAMED	HXFOXFJUNFFYMO-BYPYZUCNSA-N	OC([C@@H](NC(C)=O)CC(N)=O)=O	N-acetylasparagine	4033-40-3	90090	HMDB0006028	NA	99715	Polar	M0100001257
alpha-hydroxyisovalerate	100001300	305	46537	146562	Amino Acid	Leucine, Isoleucine and Valine Metabolism	429	NAMED	NGEWQZIDQIYUNV-UHFFFAOYSA-N	OC(C(O)=O)C(C)C	alpha-hydroxyisovalerate	600-37-3	90190	HMDB0000407	NA	99823	Polar	M0100001300
erythronate*	100001320	305	42420	148204	Carbohydrate	Aminosugar Metabolism	1449	NAMED	JPIJQSOTBSSVTP-PWNYCUMCSA-N	OC[C@@H](O)[C@@H](O)C(O)=O	erythronate*	88759-55-1	2061231	HMDB0000613	NA	2781043	Polar	M0100001320
orotidine	100001416	305	35172	147813	Nucleotide	Pyrimidine Metabolism, Orotate containing	4229	NAMED	FKCRAVPPBFWEJD-XVFCMESISA-N	O=C(C=C(C(O)=O)N1[C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)NC1=O	orotidine	314-50-1	83729	HMDB0000788	NA	92751	Polar	M0100001416
gulonate*	100001586	305	46957	148205	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4378	NAMED	RGHNJXZEOKUKBD-NRXMZTRTSA-N	OC([C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)=O	gulonate*	20246-53-1	7969943	HMDB0003290	C00800	152304	Polar	M0100001586
cholesterol sulfate	100001606	305	35324	238705	Lipid	Sterol	3213	NAMED	BHYOQNUELFTYRT-UHFFFAOYSA-N	CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CCC(OS(=O)(O)=O)C3)C)C4CC1	cholesterol sulfate	2864-50-8	4371550	HMDB00653,HMDB0000653	C18043	65076	Polar	M0100001606
glycerophosphoglycerol	100001619	305	48857	160476	Lipid	Glycerolipid Metabolism	2866	NAMED	LLCSXHMJULHSJN-UHFFFAOYSA-N	OC(CO)COP(O)(OCC(CO)O)=O	glycerophosphoglycerol	NA	388990	HMDB0240316	C03274	54575349	Polar	M0100001619
glycerophosphoinositol*	100001621	305	47155	148603	Lipid	Phospholipid Metabolism	2260	NAMED	BMVUIWJCUQSHLZ-GFSNQTMESA-N	[H]C(C(O)(C(O)([C@](O)1[H])[H])[H])([C@@](OP(O)(OC[C@@]([H])(CO)O)=O)([C@]1(O)[H])[H])O	glycerophosphoinositol*	16824-65-0	NA	NA	NA	167572	Polar	M0100001621
4-hydroxycinnamate	100001675	305	36770	212242	Xenobiotics	Food Component/Plant	5204	NAMED	NGSWKAQJJWESNS-ZZXKWVIFSA-N	OC(/C=C/C1=CC=C(C=C1)O)=O	4-hydroxycinnamate	501-98-4	553148	HMDB0002035	C00811	637542	Polar	M0100001675
N2-acetyllysine	100001721	305	36751	145848	Amino Acid	Lysine Metabolism	108	NAMED	VEYYWZRYIYDQJM-ZETCQYMHSA-N	OC([C@H](CCCCN)NC(C)=O)=O	N2-acetyllysine	1946-82-3	83869	HMDB0000446	C12989	92907	Polar	M0100001721
3,4-dihydroxybutyrate	100001730	305	62952	220827	Lipid	Fatty Acid, Dihydroxy	2055	NAMED	DZAIOXUZHHTJKN-UHFFFAOYSA-N	O=C(CC(CO)O)O	3,4-dihydroxybutyrate	51267-44-8	NA	HMDB0000337	NA	150929	Polar	M0100001730
mannitol/sorbitol	100001740	305	46142	146560	Carbohydrate	Fructose, Mannose and Galactose Metabolism	1369	NAMED	FBPFZTCFMRRESA-UHFFFAOYSA-N	OCC(O)C(O)C(O)C(O)CO	mannitol/sorbitol	NA	440	HMDB0000247,HMDB0000765	C00392,C00794	57,806,251	Polar	M0100001740
3-methyladipate	100001765	305	36749	146966	Lipid	Fatty Acid, Dicarboxylate	1687	NAMED	SYEOWUNSTUDKGM-UHFFFAOYSA-N	O=C(O)CC(C)CCC(O)=O	3-methyladipate	1/3/58	11789	HMDB0000555	NA	12292	Polar	M0100001765
N-acetylserine	100001851	305	37076	147598	Amino Acid	Glycine, Serine and Threonine Metabolism	11	NAMED	JJIHLJJYMXLCOY-BYPYZUCNSA-N	OC[C@@H](C(O)=O)NC(C)=O	N-acetylserine	97-14-3	58744	HMDB0002931	NA	65249	Polar	M0100001851
chiro-inositol	100001859	305	37112	145854	Lipid	Inositol Metabolism	2220	NAMED	CDAISMWEOUEBRE-LKPKBOIGSA-N	O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	chiro-inositol	643-12-9	10254647	HMDB0240209	C19891	NA	Polar	M0100001859
pinitol	100001860	305	37086	146544	Lipid	Inositol Metabolism	2221	NAMED	DSCFFEYYQKSRSV-KLJZZCKASA-N	O[C@@H]1[C@@H](O)[C@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O	pinitol	10284-63-6	10369209	HMDB0034219	C03844	164619	Polar	M0100001860
2-hydroxyglutarate	100002070	305	37253	147606	Lipid	Fatty Acid, Dicarboxylate	1681	NAMED	HWXBTNAVRSUOJR-UHFFFAOYSA-N	O=C(O)CCC(O)C(O)=O	2-hydroxyglutarate	40951-21-1	42	HMDB0059655	C02630	43	Polar	M0100002070
2S,3R-dihydroxybutyrate	100002284	305	62950	220825	Lipid	Fatty Acid, Dihydroxy	2051	NAMED	LOUGYXZSURQALL-GBXIJSLDSA-N	C[C@@H](O)[C@H](O)C(O)=O	2S,3R-dihydroxybutyrate	5057-93-2	9139682	HMDB0002453	NA	10964471	Polar	M0100002284
2,4-dihydroxybutyrate	100002285	305	62951	220826	Lipid	Fatty Acid, Dihydroxy	2054	NAMED	UFYGCFHQAXXBCF-UHFFFAOYSA-N	OCCC(O)C(O)=O	2,4-dihydroxybutyrate	1518-62-3	167259	HMDB0000360	NA	192742	Polar	M0100002285
2R,3R-dihydroxybutyrate	100002367	305	63109	221751	Lipid	Fatty Acid, Dihydroxy	2052	NAMED	LOUGYXZSURQALL-PWNYCUMCSA-N	OC([C@H](O)[C@H](O)C)=O	2R,3R-dihydroxybutyrate	759-06-8	17215960	HMDB0000498	NA	13120901	Polar	M0100002367
alpha-ketoglutaramate*	100002397	305	62101	218946	Amino Acid	Glutamate Metabolism	48	NAMED	COJBGNAUUSNXHX-UHFFFAOYSA-N	NC(CCC(C(O)=O)=O)=O	alpha-ketoglutaramate*	18465-19-5	NA	HMDB0001552	C00940	48	Polar	M0100002397
2,3-dihydroxyisovalerate	100002417	305	38276	152194	Xenobiotics	Food Component/Plant	4794	NAMED	JTEYKUFKXGDTEU-UHFFFAOYSA-N	OC(C(O)C(C)(O)C)=O	2,3-dihydroxyisovalerate	1756-18-9	657	HMDB0012141	C04039	677	Polar	M0100002417
3-methylglutaconate	100002458	305	57747	213342	Amino Acid	Leucine, Isoleucine and Valine Metabolism	372	NAMED	WKRBKYFIJPGYQC-DUXPYHPUSA-N	OC(C/C(C)=C/C(O)=O)=O	3-methylglutaconate	5746-90-7	1267861	HMDB0000522	NA	1551553	Polar	M0100002458
hydantoin-5-propionate	100002514	305	40473	152212	Amino Acid	Histidine Metabolism	79	NAMED	VWFWNXQAMGDPGG-UHFFFAOYSA-N	O=C1NC(C(CCC(O)=O)N1)=O	hydantoin-5-propionate	5624-26-0	761	HMDB0001212	C05565	782	Polar	M0100002514
4-hydroxy-2-oxoglutaric acid	100002537	305	40062	207371	Lipid	Fatty Acid, Dicarboxylate	1682	NAMED	WXSKVKPSMAHCSG-UHFFFAOYSA-N	OC(C(O)=O)CC(C(O)=O)=O	4-hydroxy-2-oxoglutaric acid	1187-99-1	579	HMDB0002070	C01127	599	Polar	M0100002537
sedoheptulose	100002619	305	53237	179411	Carbohydrate	Pentose Metabolism	1305	NAMED	HSNZZMHEPUFJNZ-SHUUEZRQSA-N	OCC([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=O	sedoheptulose	3019-74-7	4573620	HMDB0003219	C02076	5459879	Polar	M0100002619
2-O-methylascorbic acid	100003258	305	63990	232912	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4373	NAMED	RMHBODZVODTFAH-UHFFFAOYSA-N	OC1=C(OC)C(C(C(CO)O)O1)=O	2-O-methylascorbic acid	17860-87-6	90149	HMDB0240294	NA	54726398	Polar	M0100003258
mannonate*	100003695	305	62864	220652	Xenobiotics	Food Component/Plant	4981	NAMED	RGHNJXZEOKUKBD-MBMOQRBOSA-N	O=C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O	mannonate*	642-99-9	2496757	NA	NA	3246006	Polar	M0100003695
3-hydroxyadipate	100004396	305	62069	218878	Lipid	Fatty Acid, Dicarboxylate	1686	NAMED	YVOMYDHIQVMMTA-UHFFFAOYSA-N	OC(CC(O)=O)CCC(O)=O	3-hydroxyadipate	NA	133894	HMDB0000345	NA	151913	Polar	M0100004396
N-formylanthranilic acid	100004561	305	43549	211420	Amino Acid	Tryptophan Metabolism	279	NAMED	LLLPDUXGHXIXIW-UHFFFAOYSA-N	OC(C1=CC=CC=C1N([H])C=O)=O	N-formylanthranilic acid	3342-77-6	91624	HMDB0004089	C05653	101399	Polar	M0100004561
2-keto-3-deoxy-gluconate	100005946	305	48141	160468	Xenobiotics	Food Component/Plant	5152	NAMED	WPAMZTWLKIDIOP-WVZVXSGGSA-N	OC[C@@H](O)[C@@H](O)CC(C(O)=O)=O	2-keto-3-deoxy-gluconate	17510-99-5	141630	HMDB0001353	C00204	161227	Polar	M0100005946
arabonate/xylonate	100006115	305	48255	153226	Carbohydrate	Pentose Metabolism	1300	NAMED	QXKAIJAYHKCRRA-JJYYJPOSSA-N	OC([C@H]([C@@H]([C@@H](CO)O)O)O)=O	arabonate/xylonate	NA	NA	HMDB0000539	C00502,C05411	1,220,456,602,431	Polar	M0100006115
ribulose/xylulose	100006122	305	54671	180863	Carbohydrate	Pentose Metabolism	1281	NAMED	LQXVFWRQNMEDEE-UHFFFAOYSA-N	OC1(CO)OCC(O)C1O	ribulose/xylulose	NA	NA	HMDB0000621,HMDB0000751,HMDB0001644,HMDB0003371	NA	5,289,590,151,261	Polar	M0100006122
arabitol/xylitol	100006430	305	48885	160479	Carbohydrate	Pentose Metabolism	1294	NAMED	HEBKCHPVOIAQTA-IMJSIDKUSA-N	OC[C@@H](C([C@H](CO)O)O)O	arabitol/xylitol	NA	NA	HMDB0001851,HMDB0000568,HMDB0002917	C00379,C00542,C01904	941,546,912	Polar	M0100006430
2-hydroxybutyrate/2-hydroxyisobutyrate	100008928	305	52281	164309	Amino Acid	Glutathione Metabolism	590	NAMED	AFENDNXGAFYKQO-UHFFFAOYSA-N	CCC(O)C(O)=O	2-hydroxybutyrate/2-hydroxyisobutyrate	NA	NA	HMDB0000729,HMDB00008	C21297,C05984	4,408,644,277,439	Polar	M0100008928
isocitric lactone	100009239	305	54724	207379	Energy	TCA Cycle	1462	NAMED	UKZDIMBDWHZXOK-UHFFFAOYSA-N	OC(C(C1)C(C(O)=O)OC1=O)=O	isocitric lactone	4702-32-3	88729	NA	NA	98259	Polar	M0100009239
3-carboxyadipate	100009325	305	54723	207377	Lipid	Fatty Acid, Dicarboxylate	1684	NAMED	LOGBRYZYTBQBTB-UHFFFAOYSA-N	OC(CCC(C(O)=O)CC(O)=O)=O	3-carboxyadipate	923-42-2	193135	NA	NA	222467	Polar	M0100009325
ascorbic acid 2-sulfate	100009329	305	63590	222872	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4369	NAMED	SKKZOYBAANIUOV-ZAFYKAAXSA-N	O[C@@H](CO)[C@@](C1=O)([H])OC(O)=C1OS(O)(=O)=O	ascorbic acid 2-sulfate	52174-99-9	77998	HMDB0060649	NA	54676864	Polar	M0100009329
caffeic acid sulfate	100009337	305	53254	179431	Xenobiotics	Food Component/Plant	5226	NAMED	SNVAIAITQIIEMQ-DUXPYHPUSA-N	OS(OC1=CC=C(C=C1O)/C=C/C(O)=O)(=O)=O	caffeic acid sulfate	NA	30777608	HMDB0041708	NA	21668705	Polar	M0100009337
perfluorooctanesulfonate (PFOS)	100010955	305	57564	211466	Xenobiotics	Chemical	6221	NAMED	YFSUTJLHUFNCNZ-UHFFFAOYSA-N	O=S(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(O)=O	perfluorooctanesulfonate (PFOS)	1763-23-1	67068	HMDB0059586	C18142	74483	Polar	M0100010955
lyxonate	100019968	305	61858	218556	Carbohydrate	Pentose Metabolism	1307	NAMED	QXKAIJAYHKCRRA-PZGQECOJSA-N	OC[C@H](O)[C@@H](O)[C@@H](O)C(O)=O	lyxonate	NA	NA	HMDB0060255	NA	NA	Polar	M0100019968
heptenedioate (C7:1-DC)*	100019981	305	61866	218583	Lipid	Fatty Acid, Dicarboxylate	1692	NAMED	OXQWBLJQOBXJPM-DUXPYHPUSA-N	OC(CCC/C=C/C(O)=O)=O	heptenedioate (C7:1-DC)*	NA	NA	NA	NA	NA	Polar	M0100019981
2,2'-methylenebis(6-tert-butyl-p-cresol)	100020373	305	62885	220735	Xenobiotics	Chemical	6277	NAMED	KGRVJHAUYBGFFP-UHFFFAOYSA-N	CC1=CC(C(C)(C)C)=C(C(CC2=C(C(C(C)(C)C)=CC(C)=C2)O)=C1)O	2,2'-methylenebis(6-tert-butyl-p-cresol)	119-47-1	8092	NA	NA	8398	Polar	M0100020373
ascorbic acid 3-sulfate*	100020409	305	63687	223113	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	4370	NAMED	FBFZPSQPKNIVMT-ZAFYKAAXSA-N	O=C1O[C@@]([C@@H](O)CO)([H])C(OS(=O)(O)=O)=C1O	ascorbic acid 3-sulfate*	NA	9600241	NA	NA	11425365	Polar	M0100020409
succinoyltaurine	100021220	305	63678	223092	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	482	NAMED	SBQWITJAJITAMM-UHFFFAOYSA-N	OC(CCC(NCCS(=O)(O)=O)=O)=O	succinoyltaurine	NA	20509456	NA	NA	NA	Polar	M0100021220
2-hydroxy-4-(methylthio)butanoic acid	100021372	305	63739	223275	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	455	NAMED	ONFOSYPQQXJWGS-UHFFFAOYSA-N	CSCCC(O)C(O)=O	2-hydroxy-4-(methylthio)butanoic acid	583-91-5	NA	HMDB0037115	NA	11427	Polar	M0100021372
pentose acid*	100021467	305	63264	222194	Partially Characterized Molecules	Partially Characterized Molecules	6454	NAMED	NA	NA	pentose acid*	NA	NA	HMDB0000892	C00803	7991	Polar	M0100021467
perfluorohexanesulfonate (PFHxS)	100022172	305	64623	239195	Xenobiotics	Chemical	6379	NAMED	QZHDEAJFRJCDMF-UHFFFAOYSA-N	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(O)=O	perfluorohexanesulfonate (PFHxS)	355-46-4	NA	HMDB0094700	NA	NA	Polar	M0100022172