SUPER.PATHWAY	SUB.PATHWAY	PLATFORM	RI	MASS	PUBCHEM	CAS	KEGG	HMDB
1,6-anhydroglucose	Xenobiotics	Food Component/Plant	LC/MS Polar	1175.5	207.051	2724705	498-07-7	NA	HMDB00640
2,3-dihydroxyisovalerate	Xenobiotics	Food Component/Plant	LC/MS Polar	1050	133.0506	677	1756-18-9	C04039	HMDB12141
2,4,6-trihydroxybenzoate	Xenobiotics	Benzoate Metabolism	LC/MS Polar	781	169.0142	66520	83-30-7	NA	HMDB29649
2-aminoadipate	Amino Acid	Lysine Metabolism	LC/MS Polar	3500	160.0615	469	542-32-5;1118-90-7	C00956	HMDB00510
2-hydroxy-4-(methylthio)butanoic acid	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Polar	1065	149.0278	NA	583-91-5	NA	NA
2-hydroxybutyrate/2-hydroxyisobutyrate	Amino Acid	Glutathione Metabolism	LC/MS Polar	1258	103.0401	NA	NA	NA	NA
2-hydroxyphenylacetate	Amino Acid	Phenylalanine Metabolism	LC/MS Polar	858.6	151.0401	11970	614-75-5	C05852	HMDB00669
2-keto-3-deoxy-gluconate	Xenobiotics	Food Component/Plant	LC/MS Polar	1900	177.0405	161227	17510-99-5	C00204	HMDB01353
2-ketocaprylate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Polar	805	157.087	67600	328-51-8	NA	HMDB13211
2R,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	LC/MS Polar	1543	119.035	13120901	759-06-8	NA	HMDB00498
2S,3R-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	LC/MS Polar	1660	119.035	10964471	5057-93-2	NA	HMDB02453
3,4-dihydroxybutyrate	Lipid	Fatty Acid, Dihydroxy	LC/MS Polar	2204	119.035	NA	51267-44-8	NA	NA
3,5-dichloro-2,6-dihydroxybenzoic acid	Xenobiotics	Chemical	LC/MS Polar	693	220.9414	NA	NA	NA	NA
3-(2-methoxyethoxy)propanoic acid	Xenobiotics	Chemical	LC/MS Polar	1382	147.0663	16718874	149577-05-9	NA	NA
3-hydroxy-3-methylglutarate	Lipid	Mevalonate Metabolism	LC/MS Polar	2850	161.0456	1662	503-49-1	C03761	HMDB00355
3-hydroxyadipate*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	3131	161.0455	151913	NA	NA	HMDB00345
3-hydroxyhexanoate	Lipid	Fatty Acid, Monohydroxy	LC/MS Polar	1082	131.0714	151492	10191-24-9	NA	NA
3-hydroxyhippurate sulfate	Xenobiotics	Benzoate Metabolism	LC/MS Polar	1528	274.0027	186339	NA	NA	NA
3-hydroxyisobutyrate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Polar	1619	103.0401	87	2068-83-9	C06001	HMDB00336
3-methyladipate	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	2865	159.0663	12292	422955	NA	HMDB00555
3-methylglutaconate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Polar	2700	99.0452	1551553	5746-90-7	NA	HMDB00522
4-hydroxy-2-oxoglutaric acid	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	3073	161.0092	599	1187-99-1	C01127	HMDB02070
4-ureidobutyrate	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Polar	2217.5	145.0619	1571307	259232	NA	NA
5-acetylamino-6-amino-3-methyluracil	Xenobiotics	Xanthine Metabolism	LC/MS Polar	1710	197.068	88299	1196153-01-1	C16366	HMDB04400
5-acetylamino-6-formylamino-3-methyluracil	Xenobiotics	Xanthine Metabolism	LC/MS Polar	1424	225.0629	108214	85438-96-6	C16365	HMDB11105
allantoin	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Polar	1672	157.0367	204	97-59-6	C02350	HMDB00462
allo-threonine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Polar	2511.1	118.051	99289	28954-12-3	C05519	HMDB04041
alpha-ketobutyrate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Polar	940	101.0244	58	600-18-0	C00109	HMDB00005
alpha-ketoglutaramate*	Amino Acid	Glutamate Metabolism	LC/MS Polar	1916	144.0302	48	18465-19-5	NA	NA
alpha-ketoglutarate	Energy	TCA Cycle	LC/MS Polar	2700	145.0143	51	305-72-6;328-50-7;22202-68-2	C00026	HMDB00208
arabinose	Carbohydrate	Pentose Metabolism	LC/MS Polar	1804.5	195.051	66308	28697-53-2	C00216	HMDB00646
arabitol/xylitol	Carbohydrate	Pentose Metabolism	LC/MS Polar	1932.4	151.0612	NA	NA	NA	NA
arabonate/xylonate	Carbohydrate	Pentose Metabolism	LC/MS Polar	2700	165.0405	NA	NA	NA	NA
ascorbic acid 2-sulfate	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	LC/MS Polar	3042	254.9816	86484	NA	NA	NA
beta-hydroxyisovalerylglycine	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Polar	1404	174.0772	129651821	NA	NA	NA
carboxysuccinate	Energy	TCA Cycle	LC/MS Polar	4844	161.0092	313489	NA	NA	NA
chiro-inositol	Lipid	Inositol Metabolism	LC/MS Polar	3191.2	225.0616	NA	643-12-9	C19891	HMDB34220
citraconate/glutaconate	Energy	TCA Cycle	LC/MS Polar	2600	129.0194	NA	NA	NA	NA
cysteine s-sulfate	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Polar	2273	199.9693	115015	1637-71-4	C05824	HMDB00731
decadienedioic acid (C10:2-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	2329.7	197.0819	NA	NA	NA	NA
dihydrocaffeate sulfate (2)	Xenobiotics	Food Component/Plant	LC/MS Polar	1328	261.0074	NA	NA	NA	NA
dihydroorotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	LC/MS Polar	1910	157.0255	648	155-54-4	C00337	HMDB03349
erythritol	Xenobiotics	Food Component/Plant	LC/MS Polar	1491	167.0561	222285	149-32-6	C00503	HMDB02994
erythronate*	Carbohydrate	Aminosugar Metabolism	LC/MS Polar	2186	135.0299	2781043	88759-55-1	NA	HMDB00613
ethylmalonate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Polar	2785	131.035	11756	601-75-2	NA	HMDB00622
fructose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	LC/MS Polar	2065	225.0616	5984	57-48-7	C00095	HMDB00660
fumarate	Energy	TCA Cycle	LC/MS Polar	3084	115.0037	444972	100-17-8	C00122	HMDB00134
galactonate	Carbohydrate	Fructose, Mannose and Galactose Metabolism	LC/MS Polar	3085	195.051	128869	299-28-5	C00880	HMDB00565
gluconate	Xenobiotics	Food Component/Plant	LC/MS Polar	2922	195.051	10690	527-07-1	C00257	HMDB00625
glucose	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	LC/MS Polar	2342	179.0561	5793	50-99-7	C00031	HMDB00122
glucuronate	Carbohydrate	Aminosugar Metabolism	LC/MS Polar	3233.3	193.0354	444791	207300-70-7	C00191	HMDB00127
glutarate (C5-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	2900	131.035	743	110-94-1	C00489	HMDB00661
glycerate	Carbohydrate	Glycolysis, Gluconeogenesis, and Pyruvate Metabolism	LC/MS Polar	2070.4	105.0193	752	600-19-1	C00258	HMDB00139
glycolate (hydroxyacetate)	Xenobiotics	Chemical	LC/MS Polar	1790.4	159.0107	757	79-14-1	C00160	HMDB00115
guanidinoacetate	Amino Acid	Creatine Metabolism	LC/MS Polar	2884	116.0466	763	352-97-6	C00581	HMDB00128
gulonate*	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	LC/MS Polar	2750	195.051	152304	20246-53-1	C00257	HMDB03290
heptenedioate (C7:1-DC)*	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	2816	157.0506	NA	NA	NA	NA
homocitrulline	Amino Acid	Urea cycle; Arginine and Proline Metabolism	LC/MS Polar	3006.8	188.1041	65072	1190-49-4	C02427	HMDB00679
hydantoin-5-propionate	Amino Acid	Histidine Metabolism	LC/MS Polar	2080	171.0411	782	5624-26-0	C05565	HMDB01212
hypotaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Polar	2763.4	108.0125	107812	300-84-5	C00519	HMDB00965
maleate	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	2640	115.0037	444266	110-16-7	C01384	HMDB00176
malonate	Lipid	Fatty Acid Synthesis	LC/MS Polar	3447	103.0037	867	141-82-2;26522-22-85-0	C00383	HMDB00691
maltose	Carbohydrate	Glycogen Metabolism	LC/MS Polar	3329.4	387.1144	10991489	6363-53-7	C00208	HMDB00163
mannitol/sorbitol	Carbohydrate	Fructose, Mannose and Galactose Metabolism	LC/MS Polar	2320	181.0718	5780	NA	C00794	HMDB00247
mannonate*	Xenobiotics	Food Component/Plant	LC/MS Polar	2736	195.051	3246006	642-99-9	NA	NA
mannose	Carbohydrate	Fructose, Mannose and Galactose Metabolism	LC/MS Polar	2200	225.0616	18950	3458-28-4	C00159	HMDB00169
methylmalonate (MMA)	Lipid	Fatty Acid Metabolism (also BCAA Metabolism)	LC/MS Polar	3078.4	117.0193	487	516-05-2	C02170	HMDB00202
methylsuccinate	Amino Acid	Leucine, Isoleucine and Valine Metabolism	LC/MS Polar	2800	131.035	10349	498-21-5	NA	HMDB01844
myo-inositol	Lipid	Inositol Metabolism	LC/MS Polar	3506.3	225.0616	892	87-89-8	C00137	HMDB00211
N-acetylcarnosine	Amino Acid	Histidine Metabolism	LC/MS Polar	2287	267.1099	9903482	56353-15-2	NA	HMDB12881
N-acetylglutamine	Amino Acid	Glutamate Metabolism	LC/MS Polar	2140	187.0724	182230	2490-97-3	C02716	HMDB06029
N-acetylglycine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Polar	1780	116.0353	10972	543-24-8	NA	HMDB00532
N-acetylhistidine	Amino Acid	Histidine Metabolism	LC/MS Polar	2088	196.0728	75619	39145-52-3	C02997	HMDB32055
N-acetylserine	Amino Acid	Glycine, Serine and Threonine Metabolism	LC/MS Polar	2000	146.0459	65249	97-14-3	NA	HMDB02931
N-methyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Polar	1650	138.023	7882	107-68-6	NA	NA
N2-acetyllysine	Amino Acid	Lysine Metabolism	LC/MS Polar	3372.6	187.1088	92907	1946-82-3	C12989	HMDB00446
orotate	Nucleotide	Pyrimidine Metabolism, Orotate containing	LC/MS Polar	1638.1	155.0098	967	50887-69-9	C00295	HMDB00226
orotidine	Nucleotide	Pyrimidine Metabolism, Orotate containing	LC/MS Polar	2250	287.0521	92751	314-50-1	NA	HMDB00788
oxypurinol	Xenobiotics	Drug - Metabolic	LC/MS Polar	1656	151.0262	4644	2465-59-0	D02365	HMDB00786
pentose acid*	Partially Characterized Molecules	Partially Characterized Molecules	LC/MS Polar	2180	165.0405	NA	NA	NA	NA
perfluorooctanesulfonate (PFOS)	Xenobiotics	Chemical	LC/MS Polar	662	498.9302	74483	1763-23-1	C18142	HMDB59586
pimelate (C7-DC)	Lipid	Fatty Acid, Dicarboxylate	LC/MS Polar	2745	159.0663	385	111-16-0	C02656	HMDB00857
pyridoxate	Cofactors and Vitamins	Vitamin B6 Metabolism	LC/MS Polar	846	182.0459	6723	82-82-6	C00847	HMDB00017
quinate	Xenobiotics	Food Component/Plant	LC/MS Polar	2432.9	191.0561	6508	77-95-2	C00296	HMDB03072
ribitol	Carbohydrate	Pentose Metabolism	LC/MS Polar	1789.6	151.0612	6912	488-81-3	C00474	HMDB00508
ribonate	Carbohydrate	Pentose Metabolism	LC/MS Polar	2425	165.0405	5460677	1255190	C01685	HMDB00867
ribulonate/xylulonate/lyxonate*	Carbohydrate	Pentose Metabolism	LC/MS Polar	2350	165.0405	NA	NA	NA	NA
salicylate	Xenobiotics	Drug - Topical Agents	LC/MS Polar	802	137.0242	338	69-72-7	C00805	HMDB01895
succinate	Energy	TCA Cycle	LC/MS Polar	3149	117.0193	1110	110-15-6	C00042	HMDB00254
succinoyltaurine	Amino Acid	Methionine, Cysteine, SAM and Taurine Metabolism	LC/MS Polar	2572	224.0234	NA	NA	NA	NA
threonate	Cofactors and Vitamins	Ascorbate and Aldarate Metabolism	LC/MS Polar	2384	135.0299	151152	70753-61-6	C01620	HMDB00943
trans-urocanate	Amino Acid	Histidine Metabolism	LC/MS Polar	1882.5	137.0357	736715	104-98-3	C00785	HMDB00301
uracil	Nucleotide	Pyrimidine Metabolism, Uracil containing	LC/MS Polar	1089.7	111.02	1174	66-22-8	C00106	HMDB00300
valsartan	Xenobiotics	Drug - Cardiovascular	LC/MS Polar	850	434.2198	5650	137862-53-4	NA	NA
xanthine	Nucleotide	Purine Metabolism, (Hypo)Xanthine/Inosine containing	LC/MS Polar	2023	151.0262	1188	69-89-6	C00385	HMDB00292
xylose	Carbohydrate	Pentose Metabolism	LC/MS Polar	1727	195.051	135191	609-06-3	C00181	HMDB00098
