Data for (Study ST002761)

(Analysis AN004487)

Values for each metabolite have been scaled by dividing by the mean across all factors

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MetaboliteF1F2F3F4F5F6F7F8F9
(10E,15Z)-9,12,13-Trihydroxy-10,15-octadecadienoic acid 1.4200 1.5057 1.0238 0.8127 NA NA 0.0602 NA 0.4153
10-formyldihydrofolic acid 1.2225 0.7279 1.2297 1.3393 NA NA 0.0155 NA 0.9457
10-HDA 0.7039 0.8691 0.8447 2.2539 NA NA 0.0415 NA 0.6152
10-Nitrolinoleate 1.2505 1.6130 0.6666 1.2289 NA NA 0.2575 NA 0.2244
10-oxo-8-decenoic acid 0.5839 0.6168 0.6111 2.9585 NA NA 0.0326 NA 0.4271
(10S)-Juvenile hormone III acid diol 0.5157 0.5951 0.6763 2.9840 NA NA 0.0133 NA 0.4445
10-Undecenoic acid 1.3808 0.9051 0.9856 1.1328 NA NA 0.2391 NA 0.9522
11-Aminoundecanoic acid 0.3713 0.2834 0.4988 3.4659 NA NA 0.2265 NA 0.5349
(11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid 0.8088 0.3881 0.7167 2.6938 NA NA 0.1616 NA 0.6236
1-(1H-Indol-3-yl)-1,2-ethanediol 1.0650 0.6109 0.8359 2.1490 NA NA 0.0272 NA 0.6512
11-Nor-9-carboxy-thc 1.2249 0.8805 2.0863 0.3077 NA NA 0.0193 NA 0.9819
12,13-Epoxytrichothec-9-ene-4,7-diol 1.2008 0.5513 1.1824 1.7101 NA NA 0.3690 NA 0.3419
1-(2,2-Dimethyl-2H-chromen-6-yl)ethanol 0.6145 0.6664 0.6210 2.9425 NA NA 0.1292 NA 0.1821
1,2,3,4-Tetrahydro-β-carboline-3-carboxylic acid 0.6120 0.5183 0.7173 2.9026 NA NA 0.0049 NA 0.4947
1,2,3,4-Tetramethyl-1,3-cyclopentadiene 0.9004 0.6160 0.8702 2.4858 NA NA 0.0153 NA 0.2399
1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-1,4-pentanedione 2.0927 0.2729 2.0317 0.4495 NA NA 0.0489 NA 0.2575
1-(2,4-Dihydroxyphenyl)-2-phenyl-1-propanone 1.2765 1.5245 1.0255 0.8901 NA NA 0.0333 NA 0.5336
1,2-Benzoquinone 0.9720 0.9429 0.9534 1.6981 NA NA 0.2245 NA 0.6425
1-(2-{[benzyl(methylsulfonyl)amino]methyl}phenyl)-4-piperidinecarboxylic acid 1.9304 0.5462 1.9152 0.3774 NA NA 0.0195 NA 0.4422
1-(2-Carboxyethyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid 0.3914 0.4042 0.3965 3.6256 NA NA 0.0306 NA 0.3338
1-(2-Furyl)ethanethiol 1.0210 0.8221 0.8913 1.9429 NA NA 0.0134 NA 0.6321
1-[2-(Hydroxyamino)phenyl]-1,3-decanedione 0.6237 0.5076 0.6171 3.0604 NA NA 0.0317 NA 0.3507
12-oxo-ETE 1.3871 2.0368 0.8262 0.3227 NA NA 0.1403 NA 0.7141
12-oxo Phytodienoic Acid 1.0687 1.1363 0.8268 1.6719 NA NA 0.0750 NA 0.5177
(12Z)-9,10,11-trihydroxyoctadec-12-enoic acid 1.5039 2.4532 0.5357 0.1984 NA NA 0.0576 NA 0.5601
1,3,4-Trihydroxy-5-oxocyclohexanecarboxylic acid 0.2856 0.9349 0.4044 3.1467 NA NA 0.0588 NA 0.3979
1,3,5-Heptatriene 0.5275 0.5361 0.5320 3.0976 NA NA 0.1665 NA 0.4471
1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 1.2796 1.3062 1.2377 0.8073 NA NA 0.0006 NA 0.7377
1-(3a-Hydroxy-5-methoxy-3,3a,8,8a-tetrahydropyrrolo[2,3-b]indol-1(2H)-yl)ethanone 0.6055 0.3586 0.6362 3.1375 NA NA 0.0051 NA 0.5192
1-(3-Amino-3-carboxypropyl)-5-oxoproline 0.9468 0.8554 1.0563 1.6412 NA NA 0.0032 NA 0.9972
1-(3-Furyl)-1,4-pentanediol 1.3405 0.5031 1.5529 0.9557 NA NA 0.5621 NA 0.7336
(±)13-HpODE 1.2337 1.3102 0.8954 1.2933 NA NA 0.0084 NA 0.5263
1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenecarboxylic acid 0.8078 1.0311 0.7377 2.1687 NA NA 0.0108 NA 0.4987
1-(3-Hydroxypropyl)-2-azetidinecarboxylic acid 0.1109 0.0831 0.2161 4.2729 NA NA 0.0023 NA 0.6319
1-{[(3S,4S,5R)-2,3,4-Trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}-2-pyrrolidinecarboxylic acid (non-preferred name) 1.9627 0.0539 2.8154 0.1439 NA NA 0.0020 NA 0.0463
13(S)-HOTrE 0.8933 0.5224 0.6452 2.5669 NA NA 0.1119 NA 0.6325
1,4,5-Trihydroxy-5-hydroxymethyl-2-methoxycyclohex-1-en-3-one 0.8638 0.7646 0.8366 2.3897 NA NA 0.0046 NA 0.2861
1-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-8-methyl-1,2,3,4-tetrahydroquinoline 0.8967 0.9030 0.8062 2.0992 NA NA 0.0118 NA 0.5779
1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 1.6971 1.0173 1.5051 0.3536 NA NA 0.0486 NA 0.8052
1-(4-Amino-4-carboxybutanoyl)-2-piperidinecarboxylic acid 0.6628 0.8173 0.6566 2.6414 NA NA 0.0795 NA 0.3642
1-(4-Butylphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine 0.3829 0.3585 0.4683 2.6056 NA NA 0.2253 NA 2.1440
1,4-Dihydro-4-imino-1-β-D-ribofuranosyl-3-pyridinecarboxylic acid 0.7705 0.6886 0.7699 2.4923 NA NA 0.0004 NA 0.5572
1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one 0.5237 0.5951 0.5773 3.0061 NA NA 0.0287 NA 0.5667
1-[5-(4-Hydroxy-2-butanyl)-2-methyltetrahydro-2-furanyl]-4-methyl-2-pentanone 1.7087 0.4277 2.1426 0.2911 NA NA 0.2987 NA 0.5611
1-(5-Acetyl-2-hydroxyphenyl)-3-methyl-1-butanone 0.8543 0.7880 0.8163 1.6163 NA NA 0.9402 NA 0.9099
1,5-Anhydro-D-erythro-hexo-2,3-diulose 0.9555 0.8752 1.1893 1.2350 NA NA 0.5087 NA 0.9815
1,5-Dimethyl-8-[(1E)-3-oxo-1-buten-1-yl]-6-oxabicyclo[3.2.1]octan-3-one 0.8351 0.6772 0.9598 2.2648 NA NA 0.2023 NA 0.3240
1-(7-Amino-2H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-5-S-methyl-5-thiopentitol 1.2719 0.9535 1.1934 1.1715 NA NA 0.0071 NA 0.8122
1,7-Dihydroxy-12-methyl-13-vinyl-2,10-dioxatetracyclo[5.4.1.1~8,11~.0~4,12~]tridecan-9-one 1.5070 0.8120 1.4231 0.7850 NA NA 0.2409 NA 0.7049
1,7-Dihydroxy-6,6-dimethyl-3,5,5a,6,7,8,9a,9b-octahydronaphtho[1,2-c]furan-9(1H)-one 0.6686 0.2850 1.2346 1.5658 NA NA 0.3141 NA 2.1778
1,7-Diphenyl-3-heptanone 0.6645 0.4678 1.3189 2.2099 NA NA 0.0498 NA 0.6278
17-(Hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.0~1,13~.0~4,12~.0~5,9~]nonadeca-5(9),6,10-trien-17-ol 1.5643 1.7646 1.0717 0.3695 NA NA 0.0395 NA 0.4203
1′-Acetoxyeugenol acetate 0.6868 0.6863 0.8024 2.5245 NA NA 0.0216 NA 0.5783
1-acetyl-3-(2-furylmethylene)tetrahydropyrazine-2,5-dione 0.1466 0.2404 0.3751 4.0061 NA NA 0.0594 NA 0.4043
1-arachidonoyl-sn-glycero-3-phosphoethanolamine 0.3218 0.2078 0.1668 0.3769 NA NA 0.0104 NA 7.8428
1-(beta-D-Ribofuranosyl)-1,2-dihydropyrimidine 0.6843 0.9036 0.8514 1.9707 NA NA 0.0134 NA 1.1665
1-(beta-D-ribofuranosyl)thymine 0.9812 0.7431 1.0466 1.8309 NA NA 0.0008 NA 0.7958
1-Cyclohexenecarboxylic Acid 0.8217 1.1014 0.7858 2.0326 NA NA 0.1578 NA 0.3591
1-(Diisobutylamino)-3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-propanyl benzoate 0.9071 0.5039 0.6530 2.7124 NA NA 0.0043 NA 0.4430
(1E)-1-(3-Oxo-6,7-dihydro-2-benzofuran-1(3H)-ylidene)-2-butanyl (2E)-2-methyl-2-butenoate 0.5730 2.0719 0.4767 1.6578 NA NA 0.0567 NA 0.3845
(1E)-N-Hydroxy-4-(methylsulfanyl)-1-butanimine 2.6856 0.7835 0.8891 0.3915 NA NA 0.0097 NA 0.4909
1-guanidino-1-deoxy-scyllo-inositol 1.1826 1.0397 1.3617 0.6464 NA NA 0.0065 NA 1.5328
1H-Benzimidazol-5-ol 0.8212 0.8459 0.7069 2.3625 NA NA 0.0033 NA 0.5237
1-heptadecen-4,6-diyn-3,9,10-triol 0.5265 0.6644 0.8807 2.5661 NA NA 0.0964 NA 0.6281
1-Isopropenyl-3-isopropylbenzene 0.7586 0.8401 1.9475 1.2618 NA NA 0.0275 NA 0.3564
1-Isopropyl-4,8-dimethyl-9-oxospiro[4.5]dec-7-en-2-yl acetate 0.4940 0.6568 0.6176 2.8595 NA NA 0.0231 NA 0.7210
1-(malonylamino)cyclopropane-1-carboxylic acid 0.8586 1.0548 0.9133 2.0874 NA NA 0.0025 NA 0.1694
1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid 0.9061 0.9906 1.3879 1.4961 NA NA 0.0305 NA 0.4079
1-Methylguanine 0.6788 0.6065 0.7172 2.7280 NA NA 0.0017 NA 0.5373
1-Methylhistidine 0.6552 0.7100 0.6820 2.3274 NA NA 0.0053 NA 1.2455
1-Methylimidazoleacetic acid 0.2477 0.2155 0.5854 3.7487 NA NA 0.0546 NA 0.3507
1-Methylinosine 0.6618 0.6098 0.7402 2.7125 NA NA 0.0007 NA 0.5508
1-(Methylnitrosoamino)-4-(3-pyridinyl)-1,4-butanediol 0.7918 0.7418 0.6913 2.5828 NA NA 0.0028 NA 0.3818
1-Methyluric acid 1.0426 0.7703 1.0681 1.7635 NA NA 0.0023 NA 0.7086
1-nonanoic acid 1.0534 1.1259 0.7386 1.9636 NA NA 0.0114 NA 0.2255
1-O-[2-(Methylamino)benzoyl]-beta-D-glucopyranose 0.4970 0.5986 0.3677 3.3510 NA NA 0.0079 NA 0.3635
1-Pentofuranosyl-2,4(1H,3H)-pyrimidinedione 0.5466 0.6806 0.5898 0.7883 NA NA 0.0040 NA 4.7854
1-Phenyl-2-hexanone 1.2859 1.1730 0.9594 1.2524 NA NA 0.1411 NA 0.5174
1-Piperideine 0.9240 0.7370 0.8811 2.0987 NA NA 0.0312 NA 0.6873
(1R,2S)-1-(7,8-Dihydro-6-pteridinyl)-1,2-propanediol 0.7843 0.7027 0.8843 2.1077 NA NA 0.3155 NA 0.7264
(1R,4aS)-7-(2-Hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 1.3876 1.7908 1.2140 0.3743 NA NA 0.0066 NA 0.4600
(1R,5R)-3,3,5-Trimethylcyclohexyl 5-oxo-L-prolinate 2.3713 0.1049 2.1592 0.2298 NA NA 0.0129 NA 0.2566
[(1S)-2,2,3-Trimethyl-4-oxocyclopentyl]acetic acid 1.4612 1.3939 1.0725 0.7593 NA NA 0.0643 NA 0.5620
(1S,2R)-3-(4-Chlorophenyl)-3,5-cyclohexadiene-1,2-diol 0.1823 0.3578 0.3209 3.9058 NA NA 0.0015 NA 0.4646
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate 0.7208 0.4480 1.0307 2.6130 NA NA 0.1451 NA 0.2298
(1S,2S,4aR,7R,8aR)-1-[(3Z)-5-hydroxy-3-methylpent-3-en-1-yl]-2,5,5,8a-tetramethyl-decahydronaphthalene-2,7-diol 1.4470 0.6119 2.1925 0.4532 NA NA 0.0655 NA 0.5253
(1S,3R,4S)-3,4-Dihydroxycyclohexanecarboxylic acid 1.2079 0.9543 1.1276 1.4139 NA NA 0.0683 NA 0.5243
(1S,4aR,5S)-5-[(3E)-5-Methoxy-3-methyl-5-oxo-3-penten-1-yl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 1.2210 1.3785 1.6595 0.4574 NA NA 0.0114 NA 0.5556
(1S,4aS,5R)-5-[2-(3-Furyl)ethyl]-1,4a-dimethyl-6-methylenedecahydro-1-naphthalenecarboxylic acid 1.3668 2.4052 0.7412 0.2311 NA NA 0.0172 NA 0.4943
(1S,4S,5R,9R,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0Âa,Âa⁰.0⁴,âa]hexadec-10-ene-5-carboxylic acid 1.6851 2.0924 0.6867 0.1512 NA NA 0.0047 NA 0.7647
(1S,5R)-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl beta-D-glucopyranoside 0.4943 0.2624 0.8812 3.0781 NA NA 0.1437 NA 0.4244
(1S)-6-Acetamidooctahydro-1-indolizinyl acetate 1.3253 1.4760 1.6033 0.3434 NA NA 0.0233 NA 0.4806
(1S,6R,11aR,13R,14aS)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one 0.8428 0.9521 0.6951 2.2224 NA NA 0.0210 NA 0.5541
(1S,6S)-6-Aminooctahydro-1-indolizinyl acetate 1.5183 2.3551 0.6693 0.3662 NA NA 0.0217 NA 0.1605
1-Tetradecylamine 1.2006 1.2312 1.0148 1.2793 NA NA 0.0883 NA 0.4599
1-Vinylimidazole 0.9081 0.7295 0.7964 2.1447 NA NA 0.0687 NA 0.7737
(1Z)-N-[2-(3-Hydroxy-5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]ethanimidic acid 1.0227 0.6802 1.1486 1.9251 NA NA 0.0199 NA 0.4269
2-(1,2-Dihydroxy-2-propanyl)-6,10-dimethylspiro[4.5]dec-6-en-8-one 0.5985 0.5959 0.7995 2.7793 NA NA 0.0464 NA 0.4074
2-(1-Carboxyethyl)-5-methylcyclopentanecarboxylic acid 0.7102 0.7906 0.7812 2.4351 NA NA 0.1603 NA 0.4055
2,2^-[1,2-Propanediylbis(oxy)]diethanol 1.3228 1.1408 1.2807 1.1065 NA NA 0.0940 NA 0.2046
2-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-2,3-dihydropyran-6-one 0.5881 1.0832 0.5019 2.4964 NA NA 0.1247 NA 0.5362
2,2,3-Trimethyl-5-oxo-3-cyclopentene-1-acetic acid 0.8897 1.1735 1.2800 1.3481 NA NA 0.0917 NA 0.5258
2-[2,4-Dihydroxy-3-(3-methyl-2-buten-1-yl)phenyl]propanoic acid 1.0102 0.6934 0.9689 1.9611 NA NA 0.1667 NA 0.5663
2-(2,4-Dihydroxyphenyl)-3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-7-hydroxy-8-(3-methyl-2-buten-1-yl)-4H-chromen-4-one 1.0119 0.7108 0.7629 2.2969 NA NA 0.0071 NA 0.4277
2,2,6,6-Tetramethyl-1-piperidinol (TEMPO) 0.8296 0.8674 1.3268 1.0159 NA NA 0.6742 NA 1.2462
(2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4^,5^-d]pyran-3a-yl)methyl sulfamate 0.9729 0.5466 0.6381 2.5673 NA NA 0.0090 NA 0.5415
2-(2E)-2-Octen-1-ylcyclopentanone 0.1759 0.2725 0.2443 3.8896 NA NA 0.0428 NA 0.7925
2-(2-Ethoxyethoxy)ethanol 1.3236 0.4846 1.7862 0.7463 NA NA 0.2927 NA 1.0258
2-(2-Hydroxy-2-propanyl)-4-methoxy-7-methyl-2,3,6,7-tetrahydro-9H-furo[3,2-h]isochromen-9-one 0.9692 1.5561 0.6086 1.6959 NA NA 0.0608 NA 0.2795
2,2^-Iminodipropan-1-ol 0.9171 0.8073 0.9000 2.0350 NA NA 0.0264 NA 0.6548
2-(2-methylthioethyl)malic acid 1.3446 1.0634 1.3352 0.8920 NA NA 0.0109 NA 0.7185
2,3,4,9-Tetrahydro-1H-beta-carboline-1,3-dicarboxylic acid 0.9236 0.9191 0.8825 1.9720 NA NA 0.0114 NA 0.5943
2,3,4,9-Tetrahydro-1H-ß-carboline-3-carboxylic acid 0.9391 0.7481 0.9233 2.0987 NA NA 0.0034 NA 0.5782
235BBF3K97 0.1719 0.1793 0.1972 0.1472 NA NA 0.1895 NA 8.4192
2,3-Diaminosalicylic acid 0.8782 0.7435 0.9430 2.1105 NA NA 0.0019 NA 0.6478
2,3-Dimethoxy-5-methyl-6-(3-methyl-2-buten-1-yl)-1,4-benzenediol 1.2161 0.6891 1.5889 1.3071 NA NA 0.1584 NA 0.2391
2,3-Dinor-11ß-prostaglandin F2a 1.0961 2.5381 0.7042 0.4759 NA NA 0.0276 NA 0.3438
2-[3-(Hydroxymethyl)-2-oxiranyl]phenol 1.1116 1.1448 1.0284 1.4435 NA NA 0.0487 NA 0.4948
2444643WXK 0.7758 0.6572 0.5865 2.7064 NA NA 0.1386 NA 0.4098
2,4,6-Octatriyn-1-ol 0.3634 0.5067 0.5923 3.2532 NA NA 0.0069 NA 0.5620
2,4-Diacetamido-2,4,6-trideoxy-alpha-D-mannopyranose 0.7928 0.7772 0.7673 2.3745 NA NA 0.0074 NA 0.5688
2,4-DIFURFURYLFURAN 1.2548 1.0443 1.2747 1.2208 NA NA 0.0179 NA 0.3930
2,4^-dihydroxyacetophenone 0.8542 0.7664 1.1252 1.8707 NA NA 0.0395 NA 0.7277
2^,4-Dihydroxychalcone 0.1904 0.3392 0.2183 1.1567 NA NA 0.1883 NA 6.0026
2,4-Dimethyl-5,6,7,8-tetrahydroquinoline 0.9853 0.5823 0.8922 2.2717 NA NA 0.0942 NA 0.4428
2,4-Dimethyladipic acid 0.9439 0.9839 0.9708 1.7382 NA NA 0.0190 NA 0.7075
2,4-Dimethylbenzaldehyde 0.8977 0.8658 1.0555 1.8298 NA NA 0.0444 NA 0.6580
2,4-Quinolinediol 0.8069 0.9040 0.8035 2.1538 NA NA 0.0044 NA 0.6594
2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoic acid 0.8995 0.7835 0.9351 2.1281 NA NA 0.0289 NA 0.4787
2,5-Dimethyl-2,5-hexandiol 1.0047 0.4324 1.1820 0.4313 NA NA 0.8361 NA 3.0631
2,5-Dimethyl-4-ethoxy-3(2H)-furanone 1.0107 0.7273 1.4419 1.1040 NA NA 0.2098 NA 1.2227
2,5-Dipropyl-4-methylthiazole 1.0199 0.9645 0.8188 1.4313 NA NA 0.7314 NA 0.7997
2,5-Furandicarboxylic acid 0.9926 1.2249 1.7510 0.1732 NA NA 0.0042 NA 1.7122
2-[(5-Hydroxy-1H-indol-3-yl)methyl]-1,3-thiazolidine-4-carboxylic acid 0.7918 0.6749 0.7575 2.5179 NA NA 0.0117 NA 0.5042
2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid 0.9112 0.8882 0.8620 1.9896 NA NA 0.0070 NA 0.6911
267Z8UAR9Q 1.0441 1.2137 0.9547 1.4491 NA NA 0.0390 NA 0.6375
2-(6-Amino-1H-purin-1-yl)ethanol 0.7440 0.8235 1.0399 2.1198 NA NA 0.0203 NA 0.5254
2,6-Diamino-4-methyleneheptanedioic acid 0.7813 0.8461 1.2367 1.7577 NA NA 0.0229 NA 0.7334
2,6-Diamino-7-hydroxynonanedioic acid 0.7976 0.8044 0.7451 2.4172 NA NA 0.0045 NA 0.4670
2,6-Dideoxy-3-C-methyl-beta-L-ribo-hexopyranose 0.9426 0.8079 0.8910 1.9839 NA NA 0.0163 NA 0.7329
2,6-dimethyldeca-2,4,6,8-tetraenedial 1.2986 1.6774 0.9388 0.8576 NA NA 0.0350 NA 0.4203
2,6-Dimethylpyrazine 1.0616 0.6820 1.0993 1.6215 NA NA 0.0107 NA 1.0608
2-({6-O-[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-D-glucopyranosyl}oxy)-2-methylbutanenitrile 0.7011 0.7615 0.7257 2.6068 NA NA 0.0241 NA 0.3857
(+)-2,7-Dideoxypancratistatin 0.8171 0.9092 0.8809 2.0460 NA NA 0.0217 NA 0.6719
2,7-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one 0.9009 0.9291 0.8970 1.9544 NA NA 0.0108 NA 0.6263
(2,7-Dimethyloctahydro-1H-cyclopenta[c]pyridin-4-yl)methanol 0.7604 0.3993 2.4595 1.1665 NA NA 0.1483 NA 0.2803
2-[(8E,11E,14Z)-8,11,14-Heptadecatrien-1-yl]-6-hydroxybenzoic acid 0.3879 0.1913 0.4547 3.6326 NA NA 0.0140 NA 0.6528
2-(8-Hydroxy-4a,8-dimethyldecahydro-2-naphthalenyl)acrylic acid 0.7411 1.7950 0.7254 1.5077 NA NA 0.0208 NA 0.4408
2-Acetamido-4-methylphenyl acetate 0.3563 0.3096 0.4619 3.4189 NA NA 0.0122 NA 0.8945
2-Acetamido-4-O-[2-(carboxyamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose 0.7695 0.7461 0.7900 2.4023 NA NA 0.0016 NA 0.5827
2-Acetamidooctanoic acid 0.6080 0.4773 0.5935 3.0815 NA NA 0.0021 NA 0.4773
2-Acetyl-1-methylpyrrole 0.7782 0.6628 0.6914 2.5014 NA NA 0.0472 NA 0.6851
2-Acetyl-3,5-dimethylfuran 1.0268 0.8296 1.4668 1.1124 NA NA 0.1323 NA 0.9965
2-Acetyl-4-methylpyridine 0.4412 0.3607 0.4295 3.5158 NA NA 0.0478 NA 0.4577
2-(Acetylamino)-4-phenylbutanoic acid 0.4594 0.3217 0.7260 3.2645 NA NA 0.0119 NA 0.4450
2-Acetylcyclohexanone 0.7010 0.7392 0.5993 2.6318 NA NA 0.2043 NA 0.4532
2-amino-2,3,7-trideoxy-D-lyxo-hept-6-ulosonic acid 1.0630 1.0534 1.0643 1.3730 NA NA 0.0225 NA 0.8701
2^-Amino-2,3-biphenyldiol 1.2025 1.2788 1.0917 1.1372 NA NA 0.0636 NA 0.5160
2-Amino-2-deoxy-4-O-β-D-galactopyranosyl-D-glucose 1.1219 1.1053 1.3358 0.8200 NA NA 0.0090 NA 1.2248
2-Amino-3-(1H-imidazol-4-yl)propanal 0.7782 0.6317 0.7164 2.5725 NA NA 0.1268 NA 0.4755
2-Amino-4-{6-[(3-methyl-2-buten-1-yl)amino]-3H-purin-3-yl}butanoic acid 1.1036 1.9780 0.8650 0.8528 NA NA 0.0536 NA 0.3475
2-Amino-6-[(E)-(5-amino-5-carboxy-2-hydroxypentylidene)amino]-5-hydroxyhexanoic acid (non-preferred name) 0.1555 0.1307 0.3523 4.1149 NA NA 0.0037 NA 0.4893
2-Amino-9,10-epoxy-8-oxodecanoic acid 0.6403 0.4441 0.7318 2.9189 NA NA 0.0081 NA 0.5216
2-Aminonicotinic acid 0.7816 0.6815 0.8377 2.4039 NA NA 0.0287 NA 0.5620
2-Aminooctadec-4-yne-1,3-diol 0.1299 0.1454 0.1317 0.1398 NA NA 0.1102 NA 8.7962
2-Anisic acid 0.7704 0.7116 0.9204 2.2493 NA NA 0.0285 NA 0.6680
2-Butyl-6-methoxyphenol 0.6023 1.0246 0.6274 2.4131 NA NA 0.2239 NA 0.4411
2-[(Carboxymethyl)amino]-7-octenoic acid 0.5709 0.5729 0.6852 2.8775 NA NA 0.0045 NA 0.5823
2^-Deoxyadenosine 0.0349 0.1214 0.0596 4.6311 NA NA 0.0040 NA 0.3019
2^-Deoxycytidine 0.6756 0.6315 0.6973 2.7138 NA NA 0.0002 NA 0.5634
2^-Deoxycytosine 1.1769 0.8695 1.5439 0.7285 NA NA 0.7723 NA 0.5901
2-Deoxyhexopyranose 1.5283 0.8322 1.4282 0.7356 NA NA 0.2094 NA 0.7421
2^-Deoxyinosine 0.7461 0.8490 0.8306 2.2733 NA NA 0.0085 NA 0.5936
2^-deoxymugineic acid 0.7438 0.7081 0.7622 2.4803 NA NA 0.0044 NA 0.6069
2^-Deoxysepiapterin 0.9289 0.7647 0.7266 2.5500 NA NA 0.0006 NA 0.0590
2-Deoxystreptidine 1.0433 0.9455 0.9396 1.7998 NA NA 0.0510 NA 0.4927
2^-Deoxyuridine 0.4899 2.6022 0.7078 0.9294 NA NA 0.0113 NA 0.5302
2-Dimethylamino-5,6-dimethyl-4-hydroxypyrimidine 0.9488 0.8953 1.6612 1.1541 NA NA 0.0054 NA 0.6756
(2E)-2-[2-(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)ethyl]but-2-enedioic acid 0.8173 1.4803 0.7042 1.7619 NA NA 0.0033 NA 0.4691
(2E)-2-(2-Furylmethylene)butanal 0.7943 0.7394 0.8147 2.3674 NA NA 0.0282 NA 0.5404
(2E)-2-Heptenoic acid 1.3219 1.3822 0.9333 0.9649 NA NA 0.0906 NA 0.7047
(2E)-2-Octenal 0.9721 0.6815 0.9905 2.2394 NA NA 0.0202 NA 0.2127
(2E)-3-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid 0.1406 1.2574 3.1490 0.3163 NA NA 0.0151 NA 0.2581
(2E)-3-(3,4-Dimethoxyphenyl)acrylic acid 1.2531 0.9604 1.2191 1.2851 NA NA 0.0293 NA 0.5353
(2E)-3-(3-Hydroxyphenyl)acrylaldehyde 0.9463 0.8520 0.8093 2.0446 NA NA 0.0003 NA 0.6954
(2E,4E,7E)-2,4,7-Decatrienoic acid 0.8706 0.8123 0.9985 2.0184 NA NA 0.0475 NA 0.5530
(2E,4E,7Z)-2,4,7-Decatrienal 0.5892 1.4828 0.8369 1.2825 NA NA 0.1597 NA 1.4574
(2E,4Z)-2,4-Decadienal 0.5899 0.5358 0.6384 3.0154 NA NA 0.0376 NA 0.4034
(2E,4Z)-Heptadienal 1.3601 0.8077 1.6629 1.0422 NA NA 0.0920 NA 0.1621
(2E)-5-Hydroxyferulic acid 1.0602 1.5170 0.9775 1.1387 NA NA 0.0080 NA 0.6052
(2E)-5-(Methylsulfanyl)-2-[(methylsulfanyl)methyl]-2-pentenal 0.6231 0.5824 0.7847 0.3456 NA NA 1.5042 NA 3.8241
(2E,6Z)-Nona-2,6-dienal 1.2265 1.1786 0.9389 1.3708 NA NA 0.0277 NA 0.5427
(2E)-decenoic acid 0.5976 0.5681 0.7960 2.8200 NA NA 0.0388 NA 0.3978
(2E)-N-(4-Aminobutyl)-3-(2,4-dihydroxy-3-methoxyphenyl)acrylamide 1.0378 1.5159 1.0723 0.9115 NA NA 0.0072 NA 0.9178
2-Ethyl-4,5-dimethylthiazole 1.0168 0.9816 0.8299 1.7443 NA NA 0.2564 NA 0.5983
2-formylphenylformamide 1.0100 0.9197 1.0093 1.7328 NA NA 0.0135 NA 0.6429
2H-Pyran 0.4010 0.4386 1.2480 2.6742 NA NA 0.1092 NA 0.3671
2-Hydroxy-1-(6-hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl)ethanone 0.5435 0.3202 0.6133 3.1966 NA NA 0.2064 NA 0.4463
2-Hydroxy-2-(2-oxopropyl)succinic acid 0.3896 1.5462 2.4386 0.4590 NA NA 0.0062 NA 0.3270
2-Hydroxy-3-isobutyl-9,10-dimethoxy-1,2,3,4,6,7-hexahydro-11bH-benzo(a)quinolizine 0.3384 0.4560 0.4271 3.3954 NA NA 0.0687 NA 0.6975
2-Hydroxy-4,5^,8a^-trimethyl-1^-oxo-4-vinyloctahydro-1^H-spiro[cyclopentane-1,2^-naphthalene]-5^-carboxylic acid 1.5242 2.0249 0.8937 0.2870 NA NA 0.0397 NA 0.5009
2-hydroxy-4-methoxy-3-(3-methylbut-2-en-1-yl)-6-(2-phenylethyl)benzoic acid 0.7331 0.5774 0.8049 2.4392 NA NA 0.3299 NA 0.5608
2-Hydroxy-6-[(E)-2-(4-hydroxyphenyl)vinyl]-4H-pyran-4-one 0.4314 0.6838 0.6015 2.8067 NA NA 0.0061 NA 0.9471
2-Hydroxy-cis-hex-2,4-dienoate 0.8936 0.9289 1.3859 1.5421 NA NA 0.0343 NA 0.4648
2-Hydroxyethylclavam 0.6790 0.6004 0.7226 2.7344 NA NA 0.0030 NA 0.5241
2-Hydroxyhippuric acid 0.8033 0.8659 1.0604 1.9271 NA NA 0.0034 NA 0.6833
2-(Hydroxymethyl)-3,5-dimethoxyphenol 0.9670 0.8934 0.7398 2.1333 NA NA 0.0925 NA 0.4405
2-Hydroxyquinoline 0.9161 0.9555 1.0157 1.7223 NA NA 0.0624 NA 0.7183
2-hydroxysebacic acid 0.9003 0.7079 0.9791 2.1114 NA NA 0.0149 NA 0.5878
2-Isobutyl-3-methylpyrazine 0.8916 0.7724 0.7011 2.4804 NA NA 0.0159 NA 0.2931
2-Keto-glutaramic acid 1.0458 1.3466 1.0359 1.0195 NA NA 0.0657 NA 1.0387
2-MeO-E1 1.4730 1.6540 1.1763 0.3796 NA NA 0.0256 NA 0.6085
(2-Methyl-3-methylenebicyclo[2.2.1]hept-2-yl)acetaldehyde 1.1054 0.9310 0.6069 2.1930 NA NA 0.1775 NA 0.1499
2-Methyl-3-phenylpropyl hydrogen sulfate 0.9616 0.9229 1.0064 1.7907 NA NA 0.0010 NA 0.6357
2-methyl-4-ethyl-5-propyloxazole 0.7705 1.5194 0.3785 2.2126 NA NA 0.0255 NA 0.2126
2-Methyl-4-quinolinol 0.9659 0.7483 0.8538 2.1343 NA NA 0.0022 NA 0.5932
2-Methyl-5-propionylfuran 0.9625 0.7889 1.2581 1.6038 NA NA 0.2095 NA 0.5639
2-Methylthiazolidine 1.1722 0.8650 1.2915 1.3052 NA NA 0.0014 NA 0.7308
2-Monocaprin 0.9657 0.8823 1.9332 0.9563 NA NA 0.1839 NA 0.3413
2^-O-Methyladenosine 0.5140 0.5514 0.4516 3.2126 NA NA 0.0165 NA 0.5244
2-Oxindole 0.7688 0.6370 1.0820 2.1507 NA NA 0.0028 NA 0.7200
2-oxo-10-methylthiodecanoic acid 0.9358 0.7173 0.9785 2.1406 NA NA 0.0093 NA 0.4462
2-Oxo-5-pentyltetrahydro-3-furancarboxylic acid 0.9105 0.7165 1.0354 1.9857 NA NA 0.0571 NA 0.6469
2-Oxo-6-pentyltetrahydro-2H-pyran-3-carboxylic acid 0.6506 0.5784 0.8610 2.7025 NA NA 0.0910 NA 0.3239
2-oxo-8-methylthiooctanoic acid 0.8807 0.7064 0.9895 2.2051 NA NA 0.0051 NA 0.4317
2-oxo-9-methylthiononanoic acid 0.4146 0.3171 0.5991 3.4220 NA NA 0.0469 NA 0.4475
2-Phenylethyl D-glucopyranoside 0.7757 0.7862 0.6734 2.4473 NA NA 0.1572 NA 0.4775
2-Propionyl-1,4,5,6-tetrahydropyridine 1.3548 0.9600 1.2082 1.1862 NA NA 0.0383 NA 0.5434
2-Propyl-2,4-pentadienoic acid 1.2964 0.8398 1.1736 1.0439 NA NA 0.5381 NA 0.7545
2-Propylfuran 0.9444 0.5354 0.9505 2.0536 NA NA 0.4416 NA 0.5904
2-Pyrrolidone 0.8802 1.0012 1.1635 1.6022 NA NA 0.1106 NA 0.5951
2-Quinolinecarboxylic acid 1.0928 0.9811 0.9757 1.6846 NA NA 0.0029 NA 0.5288
(2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid 1.3205 0.5299 1.3421 1.4608 NA NA 0.1612 NA 0.5321
(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 0.6789 2.7917 0.5170 0.7983 NA NA 0.0357 NA 0.3926
(2R,3R,4S,5S,6R)-2-[(3Z)-hex-3-en-1-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 1.2306 0.9745 1.2050 1.2905 NA NA 0.0491 NA 0.5496
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid 0.7224 0.4592 0.7664 2.8338 NA NA 0.0749 NA 0.3615
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol 1.1353 1.2221 1.2101 1.2059 NA NA 0.1376 NA 0.3154
(2R)-4-[(E)-2-{[(1S)-1-Carboxy-4-hydroxybutyl]amino}vinyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid 1.0568 0.6417 1.1543 1.8493 NA NA 0.0075 NA 0.5882
(2R,5R)-2-Benzyl-5-(hydroxymethyl)-2,5-dihydro-2,3,5,6-pyrazinetetrol 1.2092 0.8539 1.5038 1.0927 NA NA 0.0081 NA 0.6726
(2R,6S)-2,6-Diamino-3-hydroxyheptanedioic acid 0.9998 0.9919 1.3923 1.4128 NA NA 0.0280 NA 0.3785
(2S)-2-Acetamido-4-aminobutanoic acid 0.7073 0.5696 0.7531 2.7030 NA NA 0.0111 NA 0.5228
(2S)-2-Amino-4-hexynoic acid 0.7124 0.7815 0.7410 2.5346 NA NA 0.0293 NA 0.4317
(2S)-2-Amino-8-hydroxyoctanoic acid 0.7843 0.7738 0.8045 2.3058 NA NA 0.0015 NA 0.6617
(2S)-2-Amino-8-oxodecanoic acid 0.3089 0.2733 0.3483 3.9111 NA NA 0.0879 NA 0.2290
(2S)-2-Piperidinecarboxamide 0.9406 0.8646 1.3500 0.9917 NA NA 0.5221 NA 1.1841
(2S)-3-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)butanoic acid (non-preferred name) 0.8349 0.7310 0.8168 2.3521 NA NA 0.0083 NA 0.5221
(2S)-3-Phenyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)propanoic acid (non-preferred name) 0.3799 0.2217 0.1607 3.7955 NA NA 0.0106 NA 0.8738
(2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion 0.9008 1.0197 0.8740 1.7768 NA NA 0.0343 NA 0.8230
(2S,3Z,5S)-3-(2-Aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 0.1425 0.2933 0.1405 3.5374 NA NA 0.0543 NA 1.7183
(2S)-4-Acetamido-2-aminobutanoic acid 0.5966 0.9117 0.5815 2.5654 NA NA 0.0189 NA 0.6707
(2S)-4-Methyl-2-({[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]methyl}amino)pentanoic acid (non-preferred name) 0.7665 1.0541 0.7804 2.1629 NA NA 0.0160 NA 0.4561
(2S)-6-Amino-2-[(E)-(hydroxymethylene)amino]hexanimidic acid 1.1339 0.9655 1.2270 0.8493 NA NA 0.3739 NA 1.2744
(2S,8R)-2-Amino-8-hydroxydecanoic acid 0.8894 0.8749 1.0060 1.8923 NA NA 0.0065 NA 0.6681
2-sec-Butyl-3-methoxypyrazine 0.9254 0.7950 0.9039 2.1640 NA NA 0.0061 NA 0.4173
(2Z,12Z)-2,12-Tetradecadiene-4,6,8,10-tetrayne 1.2551 1.2098 1.2046 0.9558 NA NA 0.0021 NA 0.7472
(2Z)-2-(3-Hydroxybenzylidene)heptanal 2.2782 0.1876 2.0847 0.2220 NA NA 0.1463 NA 0.3088
(2Z)-2-Ethyl-2-heptenal 1.2285 1.3335 0.5038 1.8810 NA NA 0.0544 NA 0.0518
(2Z)-2-Nonenoic acid 1.0119 1.0354 0.9273 1.7326 NA NA 0.0275 NA 0.5579
(2Z)-3-(1,3-Benzodioxol-5-yl)acrylaldehyde 0.7052 0.6448 0.7639 2.4866 NA NA 0.0002 NA 0.7988
(2Z)-3,7-Dimethyl-2,6-octadien-1-yl 3-oxobutanoate 0.8760 2.0627 0.6662 0.6592 NA NA 0.5414 NA 0.9304
(2Z)-3-Phenyl-2-propen-1-yl propionate 1.3023 0.5986 1.5521 0.6176 NA NA 0.7932 NA 1.0656
(2Z,4E)-2,4-Hexadienedial 1.8028 1.1999 0.6119 1.0485 NA NA 0.3141 NA 0.3597
(2Z,4E)-2,4-Octadien-1-ol 0.7893 0.5316 0.9430 0.7389 NA NA 0.6811 NA 3.3134
(2Z,4Z,6Z)-2,4,6-Nonatrienal 0.9078 0.6662 0.8590 2.4072 NA NA 0.0387 NA 0.2810
3-(1,2-Dihydroxyethyl)-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 3-amino-2,3,6-trideoxyhexopyranoside 0.3804 1.1061 1.8830 1.4404 NA NA 0.0248 NA 0.3554
3,14-dihydro-15-keto-tetranor Prostaglandin E2 0.8225 0.6562 0.8410 2.3958 NA NA 0.0999 NA 0.4691
3-(1-hydroxyethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione 0.7088 0.6819 0.7737 2.5194 NA NA 0.0172 NA 0.6153
3-[(1S)-2-Cyclohexen-1-yl]-L-alanine 1.5589 0.8088 1.8651 0.5119 NA NA 0.0333 NA 0.4774
3-[(1S,4R)-4-Hydroxy-2-cyclohexen-1-yl]-L-alanine 0.6047 0.5359 0.6866 2.9001 NA NA 0.0045 NA 0.5409
3-[2-(3-Hydroxyphenyl)ethyl]-5-methoxyphenol 0.6846 0.5623 0.8971 2.7697 NA NA 0.0096 NA 0.1628
3-(2,4-Dihydroxy-3,5-dimethoxyphenyl)propanoic acid 0.4029 1.4562 0.3895 2.1208 NA NA 0.0085 NA 1.2527
3-(2-Deoxy-beta-D-erythro-pentofuranosyl)-4,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one 1.2538 1.5670 1.0462 0.6764 NA NA 0.0418 NA 0.8715
3-[(2-Isopropyl-5-methylcyclohexyl)oxy]propane-1,2-diol 1.2535 0.6642 1.6496 0.5012 NA NA 0.6604 NA 1.2027
3-[(2Z)-1-Hydroxy-2-buten-2-yl]pentanedioic acid 0.9018 0.7847 0.9236 2.0838 NA NA 0.0148 NA 0.5974
3-[(2Z)-1-Oxo-2-buten-2-yl]pentanedioic acid 0.4571 0.7175 0.4937 2.8935 NA NA 0.1696 NA 0.7067
3,3^-(2,2^-Dihydroxy-4,4^-biphenyldiyl)bis(2-aminopropanoic acid) (non-preferred name) 0.3321 0.6213 0.4410 3.2623 NA NA 0.0160 NA 0.6709
{3-[(3,3-Dimethyl-2-oxiranyl)methyl]-4,6-dihydroxy-2-methoxyphenyl}acetic acid 0.2766 0.2520 0.4305 3.7936 NA NA 0.0657 NA 0.4290
3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,8aH-cyclohepta[b]furan-7-yl]propanoic acid 0.3894 0.6081 1.2951 2.4017 NA NA 0.1207 NA 0.4908
3-[(3-Methylbutyl)nitrosoamino]-2-butanone 0.5811 0.8813 0.8288 2.1797 NA NA 0.0196 NA 1.0387
3-(3-methylthio)propylmalic acid 1.5560 0.8697 1.3497 0.8538 NA NA 0.0405 NA 0.7011
3-(3-Oxo[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)propanoic acid 0.6122 0.5684 0.6139 2.9441 NA NA 0.0092 NA 0.5136
3-(3-Oxopropyl)phenyl hydrogen sulfate 0.7389 0.6266 1.0142 2.2613 NA NA 0.0156 NA 0.7023
3,4,5-Trimethoxyphenyl acetate 1.3684 0.6589 1.3817 1.2965 NA NA 0.0360 NA 0.5529
3,4,5-Trimethoxyphenyl ß-D-glucopyranoside 1.0988 1.4696 0.7522 1.3782 NA NA 0.0212 NA 0.5814
3,4-Didehydroretinoic acid 1.4989 1.4325 1.2918 0.3210 NA NA 0.0653 NA 0.8462
3,4-dihydro-7-methoxy-2-methylene-3-oxo-2H-1,4-benzoxazine-5-carboxylic acid 1.0476 1.0571 0.9920 1.5460 NA NA 0.0017 NA 0.7129
3,4^-Dihydroxy-5,5^-dimethoxybibenzyl 0.3628 0.3807 0.3988 3.5443 NA NA 0.1810 NA 0.4458
3-(4-Hydroxy-3-methoxyphenyl)-2-oxiranecarboxylic acid 0.6862 0.6198 0.8535 2.4504 NA NA 0.0397 NA 0.7405
3-(4-Hydroxyphenyl)-2-oxiranecarboxylic acid 1.1746 0.6465 1.0719 1.7257 NA NA 0.0715 NA 0.6908
3,4-Methyleneadipic acid 1.1267 0.9436 1.1859 1.2330 NA NA 0.1888 NA 0.8329
3,4-Methylenedioxyamphetamine 0.7168 0.6650 0.5679 2.7277 NA NA 0.0255 NA 0.6198
3,4-Methylenesebacic acid 1.1469 1.2885 0.9312 1.4140 NA NA 0.0392 NA 0.3995
3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid 1.2364 1.1112 1.0909 1.1435 NA NA 0.1825 NA 0.6534
3-(5-tert-Butyl-3-hydroxy-1,2-oxazol-4-yl)-L-alanine 1.2306 0.7485 1.5763 0.6352 NA NA 0.7156 NA 0.9032
3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propen-1-ol 1.0708 0.6807 1.0126 1.9560 NA NA 0.0042 NA 0.5556
3-Amino-2-piperidinone 0.1781 0.1330 0.6420 3.8544 NA NA 0.0460 NA 0.3390
3-Amino-4,7-dihydroxy-8-methylcoumarin 0.9673 0.9416 0.9379 1.8084 NA NA 0.0010 NA 0.6885
(3aR,4aS,5R,6S,8S,9aR)-5,6-dihydroxy-4a,8-dimethyl-3-methylidene-dodecahydroazuleno[6,5-b]furan-2-one 0.4455 0.3997 0.6057 3.2662 NA NA 0.1852 NA 0.3808
3-(Benzylsulfinyl)alanine 1.0867 1.1660 0.8477 1.1818 NA NA 0.0310 NA 1.4046
3beta,21-Dihydroxy-4,4,14-trimethyl-5alpha-pregn-8-en-20-one 1.3253 0.1541 2.1719 0.6241 NA NA 0.0187 NA 1.4306
3-Carbamoyl-2-phenylpropionic acid 1.6648 0.3861 1.5344 1.1750 NA NA 0.0398 NA 0.4395
3-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethenyl]-2,5-dihydrofuran-2-one 1.2331 2.3243 0.7677 0.5067 NA NA 0.0136 NA 0.3227
(3E)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione 0.5937 0.4967 0.5969 3.0789 NA NA 0.0237 NA 0.4437
(3E)-3-propylidenephthalide 0.4496 0.6357 0.6693 2.7579 NA NA 0.0055 NA 0.9693
(3E)-4,8-Dimethyl-1,3,7-nonatriene 1.2254 0.6982 1.5140 0.5333 NA NA 0.8814 NA 1.1768
(3E,5E)-3,5-Octadien-1-ol 1.1467 1.0092 1.1268 0.6363 NA NA 0.3500 NA 1.8118
3-Ethylphenol 0.7797 0.7667 0.9181 2.1830 NA NA 0.0883 NA 0.6165
3H-Cyclodeca[b]furan-2-one, 4,9-dihydroxy-6-methyl-3,10-dimethylene-3a,4,7,8,9,10,11,11a-octahydro- 0.7813 0.7154 0.9265 2.2829 NA NA 0.0199 NA 0.5681
3-Hydroxy-2,4,5-pyridinetrimethanol 0.8621 0.7443 0.8842 1.8422 NA NA 0.0171 NA 1.3173
3-Hydroxy-3-methyl-2,3-dihydro[1,3]thiazolo[3,2-a]indole-9-carbaldehyde 0.7604 0.7502 0.8180 2.3588 NA NA 0.0005 NA 0.6244
3-Hydroxyanthranilic acid 2.0047 0.5595 1.8067 0.2986 NA NA 0.0100 NA 0.6509
3-hydroxy-L-glutamic acid 1.0933 1.0140 1.0277 1.5546 NA NA 0.0644 NA 0.5566
[3-(Hydroxymethyl)-3-methyl-2-oxobicyclo[2.2.1]hept-1-yl]methyl hexopyranoside 0.7142 0.5899 0.9781 2.4311 NA NA 0.0545 NA 0.5190
3-Hydroxynonanoic acid 1.9355 1.9475 0.6129 0.2144 NA NA 0.0460 NA 0.5334
3-Hydroxyphenylacetic acid 0.5876 0.6401 0.5582 2.8462 NA NA 0.0805 NA 0.6554
3-Hydroxytridecanoic acid 1.4462 0.8152 1.3759 0.4624 NA NA 0.5377 NA 1.2631
3-Imino-1,2,4-oxadiazepane-5-carboxylic acid 0.8939 0.6420 1.1033 1.6194 NA NA 0.5793 NA 0.9035
3-Indoleacetamide 0.9906 0.8143 0.9123 1.9894 NA NA 0.0088 NA 0.5782
3-Isopropenylpentanedioic acid 0.9565 0.7689 1.1071 1.8035 NA NA 0.0244 NA 0.7037
3-Methoxy-4-hydroxyhippuric acid 0.8708 0.9364 0.7735 2.1715 NA NA 0.0035 NA 0.4920
3-methoxy-4-hydroxyphenylhydracrylic acid 0.9348 3.0076 0.4419 0.3748 NA NA 0.1641 NA 0.3177
3-Methoxytyramine 0.7532 0.8063 0.8071 2.3092 NA NA 0.0066 NA 0.6419
3-Methyl-2,5-piperazinedione 0.8735 1.3537 1.1022 0.5533 NA NA 1.2787 NA 0.9559
3-Methyl-2-butenyl caffeate 1.0909 1.1767 1.1008 1.4227 NA NA 0.0377 NA 0.3801
3-Methylbutanoic acid 1.2007 0.6947 1.4092 0.4965 NA NA 1.0226 NA 1.3752
3-Methylcrotonylglycine 0.5934 0.6538 0.6512 2.7026 NA NA 0.0366 NA 0.7614
3-Methylcyclopentene 1.1595 0.8834 1.0074 1.7488 NA NA 0.0004 NA 0.4013
3-Methylenenorleucine 0.7531 0.8217 0.9192 2.1065 NA NA 0.0214 NA 0.7777
3-Methylhistidine 0.4870 0.4340 0.5311 2.8127 NA NA 0.0262 NA 1.4442
3-Methylthiofentanyl 0.9641 1.2383 1.1576 1.4529 NA NA 0.0063 NA 0.3679
3-Methylxanthine 0.6528 0.6212 0.7966 0.3529 NA NA 1.4171 NA 3.7359
3-Nonanon-1-ol 0.9589 0.7034 0.8552 2.3850 NA NA 0.0035 NA 0.1916
3-O-methylgallic acid 1.3164 1.1573 1.1207 1.0438 NA NA 0.0537 NA 0.6699
3-oxo-C12-HSL 0.4188 0.7895 0.3633 3.1826 NA NA 0.0213 NA 0.4703
3-oxolauric acid 1.5129 0.3773 2.1885 0.6385 NA NA 0.2008 NA 0.3650
3-Oxooctanoic acid 0.5733 0.7145 0.6153 2.8364 NA NA 0.2193 NA 0.3015
3-Phenoxypyrocatechol 0.8231 0.6971 0.8750 2.3192 NA NA 0.0219 NA 0.5491
3-Phenylacrylic acid 1.0784 1.4050 1.3774 0.6398 NA NA 0.1787 NA 0.8202
3-(propan-2-yl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione 0.8005 0.7568 0.8018 2.3581 NA NA 0.0071 NA 0.5583
(3R)-3-[(3R,5S)-7-Oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]seryl-(3S)-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-3-yl]serine 0.6024 0.2219 0.6482 3.1968 NA NA 0.0065 NA 0.6551
(3S,6S)-3-(Hydroxymethyl)-6-{4-[(3-methyl-2-buten-1-yl)oxy]benzyl}-2,5-piperazinedione 0.1912 1.0814 0.2125 3.2168 NA NA 0.0204 NA 0.5757
(3S,9aS)-3-(1H-Imidazol-5-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione 0.2593 0.1817 0.3276 4.0513 NA NA 0.0177 NA 0.3426
(3S,9S,14aR)-3,6-Dimethyl-9-{6-[(2S)-2-oxiranyl]-6-oxohexyl}decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetrone 0.8149 0.7131 0.8811 2.2985 NA NA 0.0082 NA 0.5767
3-Tropanol 1.0425 0.1196 1.1035 2.5111 NA NA 0.0228 NA 0.4236
3-Ureidopropionic acid 0.8997 0.8502 1.0075 1.7816 NA NA 0.0152 NA 0.9067
(3Z,5Z)-6-(3,4-Dihydroxyphenyl)-4-hydroxy-3,5-hexadien-2-one 1.2875 0.7677 1.2188 1.4011 NA NA 0.0087 NA 0.6411
4-(1,2-Dihydroxy-2-propanyl)-1-methyl-1,2-cyclohexanediol 0.8208 0.8565 0.9560 2.0430 NA NA 0.0139 NA 0.6335
4-[2-(2-methylphenyl)-2-oxoethyl]benzamide 0.6289 0.6746 0.6515 2.7285 NA NA 0.0003 NA 0.6326
4-(2-Aminoethyl)phenyl β-D-glucopyranosiduronic acid 0.5008 0.3116 0.5503 3.1318 NA NA 0.0022 NA 1.0088
4-(2-Hydroxy-2-propanyl)-1-cyclohexene-1-carboxylic acid 1.3671 0.5850 1.5501 1.3063 NA NA 0.0712 NA 0.3119
4-[(3-Aminopropyl)amino]butanal 0.3601 0.3160 0.4755 3.5627 NA NA 0.0049 NA 0.5666
4-(3-Hydroxy-5-methoxyphenyl)-2-butanone 0.6037 0.5662 0.5022 3.0658 NA NA 0.1276 NA 0.3966
4-{[3-(Hydroxymethyl)phenyl]amino}-N-(isopropylcarbamoyl)-3-pyridinesulfonamide 0.7331 0.7116 0.7457 2.5614 NA NA 0.0083 NA 0.4881
4,4^-Thiobis(butan-2-one) 0.8546 0.8793 0.9977 1.9531 NA NA 0.0010 NA 0.6296
4-(5-{5-[(2S)-1-(4-Pyridinylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}-2-pyridinyl)morpholine 0.8794 0.6607 1.3116 1.6527 NA NA 0.1902 NA 0.8010
4-{[5-(6-Hydroxy-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methylpentyl]oxy}-4-oxobutanoic acid 0.6874 0.4458 0.5971 2.8361 NA NA 0.0095 NA 0.8578
4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl hexanoate 0.9805 1.3098 1.5691 0.8762 NA NA 0.0049 NA 0.5239
4-(5-Hydroxy-2-methyl-2-azabicyclo[2.2.2]oct-5-yl)-3-methylbutanoic acid 0.9733 0.9724 1.3594 1.5949 NA NA 0.0151 NA 0.1850
4,6-Dimethyl-2(1H)-pyrimidinone 0.7606 0.6291 0.8285 2.4902 NA NA 0.0717 NA 0.5115
4-Acetamidobutanoic acid 0.8749 0.9369 0.9347 1.9271 NA NA 0.0156 NA 0.6372
4-ACETAMIDOBUTYRIC ACID 0.9124 0.7916 0.8746 1.9404 NA NA 0.0510 NA 0.9112
4a-Hydroxy-2-methoxy-7,7,8b-trimethyldecahydrocyclopropa[4,5]indeno[5,6-c]furan-5-yl acetate 1.3297 1.7113 1.1016 0.6365 NA NA 0.1084 NA 0.3333
4-Amino-3-hydroxybenzoic acid 0.8141 0.7469 0.9070 2.2222 NA NA 0.0012 NA 0.6184
4-Amino-4-deoxypentopyranose 0.9649 0.7517 1.2592 1.6211 NA NA 0.0299 NA 0.7766
4-aminocatechol 0.8348 0.7756 0.9078 2.1763 NA NA 0.0071 NA 0.6039
4-Amino-DL-phenylalanine 0.6399 0.6180 0.6801 2.7849 NA NA 0.0089 NA 0.5452
(4aS,5R,6S,8aS)-5-[(3E)-5-methoxy-3-methyl-5-oxopent-3-en-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 0.9849 1.5646 0.9030 1.2521 NA NA 0.0696 NA 0.5211
4beta-Phorbol 0.6943 0.6814 0.8636 2.4775 NA NA 0.1315 NA 0.4348
4-Butyloxazole 0.5911 0.5437 0.6577 2.9545 NA NA 0.0069 NA 0.4990
4-Butylresorcinol 0.5797 0.7979 0.8383 2.4596 NA NA 0.1767 NA 0.4720
4-Coumaric acid 1.2041 1.1719 1.2194 1.0467 NA NA 0.0018 NA 0.7141
4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid 0.8846 0.7914 0.8747 2.1563 NA NA 0.1439 NA 0.4421
(4E)-1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one 0.7265 0.5915 0.8190 2.3242 NA NA 0.4211 NA 0.6567
(4E)-2-Amino-3-oxo-4-decenoic acid 0.4857 0.4323 0.5923 3.2398 NA NA 0.0033 NA 0.4963
(4E)-2-Amino-3-oxo-4-undecenoic acid 0.0366 0.0276 0.1287 4.5939 NA NA 0.0065 NA 0.4200
4-Ethoxy-m-anisaldehyde 0.8781 0.8249 0.9506 2.0446 NA NA 0.0064 NA 0.5972
4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one 0.6401 1.1321 0.6440 1.9220 NA NA 0.5717 NA 0.7517
4-Ethyl-6-methoxy-1,2,3-benzenetriol 0.9889 0.7639 0.9670 1.9341 NA NA 0.0904 NA 0.6018
4-Ethylbenzaldehyde 0.8069 0.9338 1.0859 1.8118 NA NA 0.0463 NA 0.6769
4-Ethylguaiacol 1.4287 1.3934 0.8056 1.0142 NA NA 0.2965 NA 0.4198
4-Guanidinobutyric acid 0.9027 0.7416 0.7184 2.2374 NA NA 0.0015 NA 0.7982
4-HOBA 0.9060 0.8290 0.8465 2.1454 NA NA 0.0114 NA 0.5349
4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid 1.3343 2.2179 0.8734 0.3561 NA NA 0.0962 NA 0.3404
4-Hydroxy-3-nitrosobenzamide 0.4663 0.3902 0.7087 2.8305 NA NA 0.0077 NA 1.2008
[4-Hydroxy-3-(sulfooxy)phenyl]acetic acid 1.3214 1.3221 1.4335 0.4719 NA NA 0.0340 NA 0.8683
4-hydroxy-4-(indol-3-ylmethyl)glutamic acid 0.8816 1.0373 0.9746 1.9211 NA NA 0.0061 NA 0.3648
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 0.9314 0.7542 1.0147 1.8937 NA NA 0.0136 NA 0.7982
4-Hydroxy-5-methylfuran-3(2H)-one 0.7814 0.7801 0.9008 1.9083 NA NA 0.6163 NA 0.6424
4-Hydroxy-6-methyl-2-pyrone 1.0155 0.9883 0.9632 1.6475 NA NA 0.0234 NA 0.7475
4-Hydroxybenzaldehyde 0.6865 1.3808 2.0699 0.5280 NA NA 0.0931 NA 0.5766
4-Hydroxy-N~5~-[hydroxy(imino)methyl]ornithine 1.1310 0.8346 0.9812 1.4990 NA NA 0.0331 NA 1.0750
4-Hydroxynonenal 0.9263 0.7218 1.3234 0.5579 NA NA 1.1084 NA 1.8329
4-Hydroxyphenyl hydantoin 1.1125 1.0360 0.7463 1.8466 NA NA 0.0113 NA 0.5057
4-Hydroxyphenylpyruvate 1.0958 0.9053 1.0883 1.5565 NA NA 0.0394 NA 0.6688
4-Hydroxyprolylleucine 0.6793 0.5877 0.7668 2.6312 NA NA 0.0006 NA 0.6695
4-Hydroxyprolyllysine 0.5718 0.4338 0.8731 2.6931 NA NA 0.0175 NA 0.8390
4-Hydroxyprolylvaline 0.7212 0.7419 0.7140 2.5605 NA NA 0.0015 NA 0.5235
4-(β-D-Glucopyranosyloxy)-2,5-dimethyl-3(2H)-furanone 0.4709 0.7038 0.5912 2.9823 NA NA 0.0174 NA 0.4861
4-Imidazolemethanol 1.0533 0.9264 0.9297 1.5985 NA NA 0.0242 NA 0.9598
4-Indolecarbaldehyde 1.1237 0.9820 0.9981 1.5130 NA NA 0.0061 NA 0.7602
4^-Methoxy-3-morpholino-propiophenone 0.4489 0.6400 0.3926 3.2591 NA NA 0.0537 NA 0.4650
4-Methoxycinnamaldehyde 1.4961 0.8807 1.2536 1.3390 NA NA 0.0105 NA 0.0508
4-Methyl-12-oxa-4-azapentacyclo[9.6.1.0~1,13~.0~5,17~.0~7,18~]octadeca-7(18),8,10,15-tetraene-10,14-diol 4-oxide 0.6966 0.6424 0.8359 2.5720 NA NA 0.0050 NA 0.5012
4-Methyl-2-[(1Z)-3-methyl-1,3-butadien-1-yl]tetrahydrofuran 0.8234 0.7731 1.0808 1.6614 NA NA 0.4760 NA 0.8466
4-Methyl-2-propyltetrahydro-2H-pyran-4-yl acetate 1.0862 0.3860 1.1182 1.9580 NA NA 0.3605 NA 0.5427
4-methyl-5-nitrocatechol 0.8800 0.8441 0.8448 2.1405 NA NA 0.0020 NA 0.5793
4-methyl-5-oxo-2-pentyl-2,5-dihydrofuran-3-carboxylic acid 0.6169 0.5905 0.7031 2.8765 NA NA 0.1258 NA 0.3002
4-Methylcarbostyril 0.6751 0.7303 0.6656 2.6410 NA NA 0.1442 NA 0.4317
4-Methylene-2-oxoglutarate 0.6887 0.7683 0.7463 1.7012 NA NA 0.0456 NA 2.1455
4-methylocta-2,4,6-trienedial 1.1583 0.8706 1.3163 1.4132 NA NA 0.1264 NA 0.3569
4-Methylumbelliferyl-a-D-glucopyranoside 0.9615 0.5714 1.9073 1.3371 NA NA 0.0154 NA 0.4301
4-O-Acetyl-2-deoxy-2-[(Z)-(1-hydroxyethylidene)amino]-alpha-D-mannopyranose 0.8209 0.8329 0.7757 2.1346 NA NA 0.0014 NA 0.8704
4-oxo-5-phenylpentanoic acid 1.0886 1.0804 0.8194 1.7225 NA NA 0.0741 NA 0.5041
4-Oxocyclohexanecarboxylic acid 1.3440 1.3587 1.0253 0.8497 NA NA 0.3150 NA 0.5295
4-oxododecanedioic acid 1.2061 1.0814 0.9596 1.4042 NA NA 0.0736 NA 0.6239
4-Oxononanal 1.3402 1.7177 0.6896 1.0499 NA NA 0.0363 NA 0.3690
4-phenylbutanic acid-O-sulphate 1.1232 0.9573 1.0695 1.5372 NA NA 0.0206 NA 0.6051
4-Piol 0.8004 0.6033 1.4092 1.9234 NA NA 0.0792 NA 0.4484
4-Pyridoxic acid 0.7862 0.7389 0.8475 2.3682 NA NA 0.0033 NA 0.5153
(4R,5R)-2,3,4,5-Tetrahydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 1.1868 1.1563 0.9954 1.1259 NA NA 0.0027 NA 1.0683
(4R,5S,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-ol 0.7203 1.2927 0.6617 1.8804 NA NA 0.3779 NA 0.5119
(4R,6R)-4-Hydroxy-6-{2-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}tetrahydro-2H-pyran-2-one 1.3598 1.9496 1.0335 0.3452 NA NA 0.0846 NA 0.5392
[(4R,6R)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol 0.6588 1.0092 0.4248 2.8206 NA NA 0.0019 NA 0.1714
(4S)-4-{[2-O-(beta-L-Arabinofuranosyl)-beta-L-arabinofuranosyl]oxy}proline 1.4647 1.0646 1.1456 1.0264 NA NA 0.0029 NA 0.5945
(4S)-4-Hydroxy-4-methyltetrahydro-2H-pyran-2-one 1.0803 1.0497 1.1902 1.1890 NA NA 0.0915 NA 0.8900
(4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15-trioxatetracyclo[10.2.1.0~4,13~.0~8,13~]pentadecan-10-ol 1.3808 0.2906 2.1000 0.3235 NA NA 0.3000 NA 1.5102
4-Sulfanyldihydro-3(2H)-furanone 0.9009 0.9850 0.5852 2.3529 NA NA 0.0158 NA 0.3364
4-Vinylcatechol 0.9119 0.9602 1.0045 1.7382 NA NA 0.0783 NA 0.6922
4-Vinylcyclohexene 0.9610 0.6944 0.9650 2.2673 NA NA 0.0089 NA 0.2159
4-[(Z)-2-Aminovinyl]phenol 0.9637 0.8282 1.3390 1.3355 NA NA 0.5646 NA 0.5025
5-{[1-(3-Hydroxypropoxy)-2-methyl-2-propanyl]amino}-3,4-dihydro-1(2H)-naphthalenone 1.4389 1.2865 1.4058 0.1018 NA NA 0.5314 NA 1.0027
5-(2,4,5-Trihydroxybenzyl)dihydro-2(3H)-furanone 1.2369 0.8542 1.2216 1.4197 NA NA 0.0100 NA 0.5252
5-(2,5-dihydroxyhexyl)oxolan-2-one 1.1124 1.1663 0.8840 1.3924 NA NA 0.1391 NA 0.7507
5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid 1.3271 1.9926 0.9776 0.4802 NA NA 0.0871 NA 0.3580
5,5^-Dihydroxy-4,4^,8^,8^-tetramethyl-4,5-dihydro-2^H,3H-spiro[furan-2,6^-[7]oxabicyclo[3.2.1]oct[3]en]-2^-one 0.9749 1.2391 0.5189 2.0080 NA NA 0.0633 NA 0.4550
5,5-Dimethyl-4-(3-oxobutyl)dihydro-2(3H)-furanone 0.7865 0.6406 0.9078 2.4010 NA NA 0.0328 NA 0.4954
5-(6-hydroxy-6-methyloctyl)-2,5-dihydrofuran-2-one 0.9548 0.9892 1.1286 0.9043 NA NA 0.2658 NA 1.7805
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 0.4331 0.4749 0.3815 3.4149 NA NA 0.0802 NA 0.5112
5,8,12-Trihydroxy-2-oxododecanoic acid 1.1812 1.4563 1.0089 1.0831 NA NA 0.0269 NA 0.5142
5-Amino-6-(4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one 0.5422 0.6722 0.5292 3.0521 NA NA 0.0038 NA 0.4049
5-Aminovaleric acid 0.6036 0.4943 0.6512 2.6508 NA NA 0.0028 NA 1.1974
(5-Benzyl-3,6-dioxo-2-piperazinyl)acetic acid 0.5675 0.6414 0.6169 2.8840 NA NA 0.0042 NA 0.5761
5-Benzyldihydro-2(3H)-furanone 1.0222 0.9013 0.7375 2.0823 NA NA 0.0359 NA 0.4772
5-Butyloxazole 1.9954 0.2904 1.9010 0.2602 NA NA 0.4850 NA 0.6209
(5E)-2-[(Carboxymethyl)amino]-5-octenoic acid 1.0129 1.1991 0.9904 1.4737 NA NA 0.0081 NA 0.6395
5-Ethyl-4-hydroxy-3(2H)-furanone 0.6339 0.6929 0.9088 2.3388 NA NA 0.0340 NA 0.8172
5-Formyl-2-furoic acid 0.6643 0.6667 0.4390 2.9245 NA NA 0.0399 NA 0.5711
5-Geranyloxy-8-methoxy-psoralen 1.5761 0.7742 1.4854 0.7432 NA NA 0.1974 NA 0.6448
5-guanidino-2-oxopentanoic acid 0.8988 0.9114 0.9074 1.8514 NA NA 0.0015 NA 0.8604
5-guanidino-3-methyl-2-oxopentanoic acid 0.7279 0.5463 0.9959 2.3047 NA NA 0.0006 NA 0.8498
5-Hexyl-2-oxotetrahydro-3-furancarboxylic acid 1.2809 1.6752 1.1337 0.6416 NA NA 0.1360 NA 0.4012
5-Hydantoinpropionic acid 1.1574 1.6834 1.4748 0.3222 NA NA 0.0041 NA 0.7205
5-Hydroxy-2-furoic acid 1.1885 1.1057 1.5850 0.3337 NA NA 0.0118 NA 1.5624
5-Hydroxy-3a,4,5,7a-tetrahydro-1H-isoindole-1,3(2H)-dione 0.8394 0.8815 0.8084 2.0830 NA NA 0.0165 NA 0.7589
5-Hydroxy-DL-tryptophan 0.8614 1.0235 0.7218 2.1427 NA NA 0.0013 NA 0.4998
5-Hydroxyindole-3-acetic acid 0.7121 1.0215 0.6908 2.1662 NA NA 0.0131 NA 0.8055
5-hydroxyindole acetaldehyde 0.4675 0.6194 0.8626 1.4916 NA NA 0.0424 NA 3.0753
5-Hydroxypyrazinecarboxamide 0.8492 0.8343 0.8315 2.1946 NA NA 0.0004 NA 0.5804
5-Hydroxytryptophol 0.7786 0.6521 1.0184 2.2581 NA NA 0.0057 NA 0.5800
5-Isopropyl-2-methyl-2-cyclohexen-1-one 1.0133 1.1018 1.0791 1.5122 NA NA 0.0319 NA 0.5553
5-Methylcytidine 0.6076 0.6416 0.6473 2.8516 NA NA 0.0009 NA 0.5029
5-Methylcytosine 0.5672 0.5958 0.6366 2.9257 NA NA 0.0016 NA 0.5477
5-methyldeoxycytidine 0.6157 0.6509 0.6366 2.8681 NA NA 0.0003 NA 0.4571
5-methylthio-2-oxopentanoic acid 0.8717 0.8189 0.9345 2.0150 NA NA 0.0160 NA 0.7039
5-methylthioribose 0.7430 0.7319 0.8038 2.3362 NA NA 0.0573 NA 0.7129
5-Nitrilonorvaline 0.9069 0.7020 0.7239 2.2617 NA NA 0.0016 NA 0.8095
5-(N,N-Dimethylcarbamimidamido)-2-oxopentanoic acid 0.6085 0.5643 0.6994 2.8531 NA NA 0.0007 NA 0.5486
5-Pentyl-1,4-dioxan-2-one 0.7973 0.7314 0.7760 2.4186 NA NA 0.0997 NA 0.4538
5-Pentyl-2(5H)-furanone 0.6745 0.8403 0.8044 2.2048 NA NA 0.1824 NA 0.7699
5-Pentylresorcinol 0.7863 0.4266 0.9062 2.6021 NA NA 0.0384 NA 0.5190
5-Phenylvaleric acid 1.2700 1.5959 1.0227 0.8812 NA NA 0.0769 NA 0.3836
(5R,6R)-2,6-Dihydroxy-5-(hydroxymethyl)-2-cyclohexen-1-one 1.0070 0.7953 1.0030 1.8563 NA NA 0.0274 NA 0.6494
(5S)-3,5-Dihydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-one 1.0170 0.7874 1.0619 1.8067 NA NA 0.0032 NA 0.6509
(5S)-5-Benzyl-2,4-imidazolidinedione 0.6459 0.5348 0.7112 2.8879 NA NA 0.0118 NA 0.4286
6-[(1E)-3-Hydroxy-1-buten-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-one 0.8459 0.7917 0.7972 2.3232 NA NA 0.0451 NA 0.4389
6-(1-Hydroxyethyl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]hept-3-en-5-one 0.5098 0.5354 0.7696 2.8471 NA NA 0.0056 NA 0.6706
6-[(1R,2S)-1,2-Dihydroxypropyl]-3,4-dihydro-2,4-pteridinediol 0.9765 0.6706 0.9511 2.1125 NA NA 0.0003 NA 0.5782
6-[(2E,6E)-7-(5-hydroxy-3-methyl-2-oxocyclopent-3-en-1-yl)-6-methylhepta-2,6-dien-2-yl]-3-methyl-5,6-dihydro-2H-pyran-2-one 0.7943 0.5155 1.3357 2.0031 NA NA 0.0201 NA 0.6827
6-[2-Formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]norleucine 0.7834 0.8295 0.6927 2.3934 NA NA 0.0036 NA 0.5984
6-(3Z)-3-Hexen-1-yltetrahydro-2H-Pyran-2-one 1.1181 0.8557 0.6830 1.9414 NA NA 0.1706 NA 0.6328
6-(5-Methyl-4-hexen-2-yl)-9H-purine 0.9898 1.0416 0.7902 1.9237 NA NA 0.0257 NA 0.4837
6-[(6-Aminohexanoyl)amino]hexanoic acid 0.9251 0.6076 1.0128 2.2570 NA NA 0.0005 NA 0.3943
6,7,9-Trihydroxy-3,6,9-trimethyl-3a,4,5,6,7,8,9,9b-octahydroazuleno[4,5-b]furan-2(3H)-one 1.2369 1.5985 0.9323 0.9515 NA NA 0.1599 NA 0.4018
6,7-Dihydro-3H-purine-2,6-diamine 1.0478 0.4463 0.4403 1.1838 NA NA 0.9215 NA 2.8418
6,7-Epoxy-4,5-dihydroxy-2-octenoic Acid d-Lactone Acetate 1.2302 0.7937 1.2361 1.4568 NA NA 0.0510 NA 0.5152
6,9a-Dihydroxy-4-methoxy-3,4a,5-trimethyl-4a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(4H)-one 0.8511 1.0748 0.7071 2.2050 NA NA 0.1235 NA 0.2004
6-Acetamido-2-oxohexanoic acid 0.6995 0.6740 0.7954 2.4957 NA NA 0.0262 NA 0.6447
6-APA 0.9279 0.8527 0.9956 1.9405 NA NA 0.0111 NA 0.5554
6-Deoxy-3-O-methyl-beta-D-galactopyranose 0.8337 0.7863 0.9306 2.1496 NA NA 0.0259 NA 0.5736
(6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol 0.9997 0.7072 1.0598 1.9259 NA NA 0.0301 NA 0.5848
(6E)-4,5,8-Trihydroxy-10-(2-hydroxypentyl)-3,3-dimethyl-3,4,5,8,9,10-hexahydro-2H-oxecin-2-one 1.0028 1.1107 0.6964 1.9647 NA NA 0.0075 NA 0.4433
6-Ethyl-5-{3-[2-(trifluoromethyl)phenoxy]propoxy}-2,4(1H,3H)-pyrimidinediimine 0.7793 0.7168 0.7100 2.4280 NA NA 0.0107 NA 0.7212
6-Hydroxy-5-methyl-4,11-dioxoundecanoic acid 0.9060 1.7273 0.8722 1.2905 NA NA 0.0638 NA 0.3441
6-hydroxypseudooxynicotine 0.4796 0.5657 0.6305 2.9506 NA NA 0.0379 NA 0.7092
6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid 0.8382 0.7475 0.9513 2.2051 NA NA 0.0094 NA 0.5064
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol 0.6692 0.6827 0.7028 2.6823 NA NA 0.0009 NA 0.5251
6-Methylquinoline 0.7826 0.7441 0.9670 1.5210 NA NA 0.0012 NA 1.9693
6-Oxo-pipecolinic acid 1.1027 0.7984 0.9992 1.7898 NA NA 0.0172 NA 0.6026
6-Pentyl-2H-pyran-2-one 1.2073 0.8361 1.3967 0.9095 NA NA 0.2733 NA 1.0275
(6R)-5-Acetamido-4-O-acetyl-3,5-dideoxy-6-[(1R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosonic acid 0.8276 0.8969 0.9041 1.8816 NA NA 0.0075 NA 0.9720
(6R,7S)-6,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl (2E)-2-methyl-2-butenoate 0.5543 0.8091 0.7086 2.6994 NA NA 0.0248 NA 0.4323
(6R,8Z)-6-Hydroxy-3-oxo-8-tetradecenoic acid 0.7676 0.6363 0.7594 2.4302 NA NA 0.2889 NA 0.5243
(6Z,10Z)-4,8-Dihydroxy-6,10-dimethyl-3-methylene-3a,8,9,11a-tetrahydrocyclodeca[b]furan-2,5(3H,4H)-dione 0.4590 0.6556 0.4587 3.0204 NA NA 0.3153 NA 0.4974
(6Z)-6-Tetradecene-1,3-diyne-5,8-diol 0.8426 0.9647 0.7472 2.2049 NA NA 0.0445 NA 0.4365
7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 1.1331 2.2778 0.9104 0.3446 NA NA 0.0053 NA 0.6628
7,8-dihydroxykynurenic acid 0.9823 0.9553 1.2354 1.2915 NA NA 0.0139 NA 1.0573
7a-Hydroxy-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one 0.7176 1.2451 0.6296 2.0701 NA NA 0.2363 NA 0.4390
(7E,13Z)-3-Benzyl-6,12,15-trihydroxy-4,5,10,12-tetramethyl-2,3,3a,6,6a,9,10,11,12,15-decahydro-1H-cycloundeca[d]isoindol-1-one 0.2655 0.1727 0.1847 0.2621 NA NA 0.1352 NA 8.0950
7-hydroxy-1,4a-dimethyl-9-oxo-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid 1.5212 2.0285 0.8934 0.2909 NA NA 0.0232 NA 0.5088
7α-Hydroxy-3-oxo-4-cholen-24-oic acid 0.9668 0.7842 0.6852 2.1874 NA NA 0.0065 NA 0.7463
7-ketodeoxycholic acid 1.4680 1.1788 1.0960 0.8917 NA NA 0.0194 NA 0.7116
7-Methylguanine 0.6745 0.6505 0.6986 2.7369 NA NA 0.0006 NA 0.4783
7-Octene-3,5-diyn-1-ol 0.4350 0.2437 0.3323 3.7494 NA NA 0.0141 NA 0.4650
8-(3-Heptyl-2-oxiranyl)-1-hydroxy-4,6-octadiyn-3-one 1.5054 2.3321 0.6716 0.2659 NA NA 0.0066 NA 0.4437
(±)8(9)-EET 0.6488 0.4838 0.6674 2.9688 NA NA 0.0039 NA 0.4586
8-Amino-7-oxononanoic acid 0.2699 0.3271 0.6960 3.5217 NA NA 0.0477 NA 0.3229
(8aR,12S,12aR)-12-Hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-2H-3-benzoxecine-2,9(1H)-dione 1.1564 0.6673 0.7875 2.1022 NA NA 0.0621 NA 0.5110
8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol 1.1546 0.4218 1.1117 2.0701 NA NA 0.1313 NA 0.3522
8-Azabicyclo[3.2.1]octane-1,2,4,7-tetrol 0.7654 0.7189 0.7146 2.6027 NA NA 0.0577 NA 0.3392
(8E,10E,12S)-8,10-Heptadecadiene-4,6-diyne-1,12-diol 0.7233 1.6341 0.5983 1.8355 NA NA 0.0680 NA 0.3496
(8E)-10-Hydroxy-8-decenoic acid 0.7801 0.8552 0.8906 2.1357 NA NA 0.0145 NA 0.6621
(+/-)8-HEPE 1.3333 2.2077 0.9027 0.2389 NA NA 0.0517 NA 0.5830
8-Hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.0~1,10~.0~4,9~.0~14,16~]heptadecan-6-one 1.4395 1.8843 1.0739 0.3877 NA NA 0.0469 NA 0.3822
8-Hydroxy-5,6-octadienoic acid 0.8170 0.5933 1.3487 1.3178 NA NA 0.1465 NA 1.6999
8-Hydroxy-5,8a-dimethyl-3-methylene-3a,4,4a,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one 0.7257 0.7218 0.7324 2.5231 NA NA 0.0527 NA 0.5414
8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate 0.5283 0.4575 0.5925 3.1253 NA NA 0.0525 NA 0.5402
(8S,9Z)-9-Heptadecene-4,6-diyne-1,8-diol 0.4844 0.8552 0.5487 2.8280 NA NA 0.0154 NA 0.5517
9,16-dihydroxy-6-(hydroxymethyl)-2,6,11-trimethyl-15-oxatetracyclo[8.7.0.0Â?,⁷.0ÂaÂ?,Âa⁶]heptadec-12-en-14-one 1.0962 1.1301 0.9823 1.5309 NA NA 0.0273 NA 0.4938
9-(alpha-D-glucosyl)dihydrozeatin 0.6489 0.6835 0.6990 2.7734 NA NA 0.0026 NA 0.3878
9-Anthroic acid 1.2442 1.2181 1.2116 0.9469 NA NA 0.0003 NA 0.7581
(9E)-9-Undecenal 1.5751 0.5775 1.8606 0.6723 NA NA 0.2126 NA 0.4164
9-fluoro-17?-oxa-dextro-homoandrosta-1,4-diene-3,11,17-trione 0.7212 0.5735 1.2278 2.1347 NA NA 0.0310 NA 0.6547
9-Hydroxy-10-undecenoic acid 2.1516 1.5374 0.5711 0.5054 NA NA 0.2288 NA 0.2400
9-hydroxy-2,10,10-trimethyltricyclo[6.3.0.0Âa,⁵]undec-6-ene-6-carboxylic acid 0.4459 0.4554 0.4693 3.1382 NA NA 0.2229 NA 0.7595
9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid 0.4279 1.1074 0.4115 2.8789 NA NA 0.1043 NA 0.2445
9-Oxo-10(E),12(E)-octadecadienoic acid 0.6405 0.2117 0.7276 2.7147 NA NA 0.0910 NA 1.3200
9-Oxononanoic acid 0.9459 0.6713 0.9163 2.3656 NA NA 0.0095 NA 0.1920
AAMU 0.2514 1.6258 0.3850 2.6958 NA NA 0.0018 NA 0.0821
a-Aspartylphenylalanine 0.6843 0.6794 0.6963 2.6618 NA NA 0.0015 NA 0.5548
Abacavir 1.4841 2.0373 0.5923 0.7277 NA NA 0.0176 NA 0.2995
(Ac)2-L-Lys-D-Ala 0.9515 0.7716 0.9562 2.0477 NA NA 0.0066 NA 0.5396
AC4620000 3.0545 0.5404 0.8465 0.3645 NA NA 0.0484 NA 0.3399
Acadesine 1.3338 0.6964 1.0642 1.6514 NA NA 0.0037 NA 0.5045
Aceclidine 1.7145 0.3733 1.8482 0.3918 NA NA 0.4430 NA 0.9013
Aceglutamide 1.1232 1.0056 1.2040 1.2021 NA NA 0.0021 NA 0.9280
aceprometazine 0.6593 0.4717 0.8745 2.7381 NA NA 0.0124 NA 0.5006
Acetanilide 0.9186 0.8064 1.1199 1.5924 NA NA 0.0089 NA 1.1166
Acetanisole 0.7748 0.6912 0.7726 2.4615 NA NA 0.2375 NA 0.3623
acetophenazine 0.7758 0.6416 0.8109 2.4855 NA NA 0.0161 NA 0.5563
Acetylarginine 0.8231 0.8134 0.9465 2.0059 NA NA 0.0004 NA 0.8219
Acetylhistamine 3.0444 0.2460 0.1389 1.3650 NA NA 0.1915 NA 0.2200
Acetyl-L-methionine 1.0746 0.6599 1.0142 1.9947 NA NA 0.0007 NA 0.5125
acetylserine 1.2334 1.2247 1.1339 0.6727 NA NA 0.0056 NA 1.4650
Adenine 0.0870 0.1491 0.1165 3.7166 NA NA 0.0116 NA 1.8499
Adenosine 0.1974 0.2291 0.2152 3.4453 NA NA 0.0011 NA 1.8251
Adenosine 3^5^-cyclic monophosphate 0.8401 0.8112 0.8296 2.1891 NA NA 0.0005 NA 0.6593
Adenosine 5^-monophosphate 0.0857 0.1010 0.0984 0.1177 NA NA 0.0086 NA 9.1858
Adipic acid 0.8819 0.9454 1.2992 1.5747 NA NA 0.0149 NA 0.5828
adrenaline 0.8333 0.7398 0.7296 2.4047 NA NA 0.0120 NA 0.5732
AE1300200 0.2476 0.3003 0.4517 3.8561 NA NA 0.0244 NA 0.2642
afegostat 0.8227 0.9853 1.1991 1.6381 NA NA 0.0490 NA 0.6605
AL9450000 0.9549 1.1306 0.8032 1.1308 NA NA 0.4946 NA 1.4663
a-Lactose 1.0827 0.9380 1.0429 1.2578 NA NA 0.0080 NA 1.3491
ala-ile 1.0460 1.3097 0.8470 1.5358 NA NA 0.0010 NA 0.5219
Alanylclavam 0.8423 0.6846 0.8947 2.0321 NA NA 0.0026 NA 1.0900
ALA-PRO 0.8615 0.8202 1.1469 1.7792 NA NA 0.0067 NA 0.7776
Ala-Thr 1.1005 0.7020 0.9617 1.7185 NA NA 0.0073 NA 1.0273
albutoin 0.7469 0.8181 0.8524 2.1928 NA NA 0.0006 NA 0.7788
Alizapride 0.5211 0.8837 0.4789 2.7684 NA NA 0.0031 NA 0.6928
Allantoin 1.0681 1.1505 1.3079 0.8528 NA NA 0.0028 NA 1.2385
allixin 1.2164 1.5511 0.9342 0.9904 NA NA 0.1785 NA 0.4371
Allyl (2Z)-3-phenylacrylate 1.1760 1.1436 0.7546 1.6760 NA NA 0.0110 NA 0.4886
.alpha.-Apocholic acid 0.5521 0.2290 0.6104 3.2643 NA NA 0.1139 NA 0.5744
(-)-(alpha)-Kainic Acid 0.5333 0.3495 0.6133 3.2998 NA NA 0.0183 NA 0.3898
alpha-Ketoglutaric acid 1.2686 1.2066 1.4799 0.1885 NA NA 0.0094 NA 1.7034
.ALPHA.-TOCOPHERONIC ACID 0.9189 1.4985 1.1969 1.1805 NA NA 0.2095 NA 0.2009
Alvameline 1.1644 0.9799 0.9828 1.6338 NA NA 0.0026 NA 0.4754
Aminohippuric acid 0.9280 0.8033 0.8832 2.0681 NA NA 0.0003 NA 0.6345
Aminolevulinic acid 1.1940 0.9186 1.4754 0.9103 NA NA 0.0631 NA 0.9403
Amipylo 0.8439 0.7358 1.1219 2.0131 NA NA 0.0234 NA 0.5471
Amoxicillin 0.8322 0.8431 0.7619 2.2976 NA NA 0.0002 NA 0.5301
amtolmetin guacil 0.6466 0.5692 0.6080 2.9902 NA NA 0.0074 NA 0.3646
ANAGESTONE ACETATE 0.6824 0.4427 0.5874 2.8494 NA NA 0.0113 NA 0.8648
Anhalamine 0.7707 0.6637 0.7132 2.5786 NA NA 0.0640 NA 0.4837
Anibine 1.1936 1.4678 0.5209 1.5077 NA NA 0.0398 NA 0.5801
Anisindione 0.2801 0.6612 1.4779 2.3780 NA NA 0.0680 NA 0.3375
ANISURIC ACID 0.7748 0.7623 0.8221 2.3183 NA NA 0.0010 NA 0.6440
Anofinic acid 1.0836 0.9878 0.9255 1.7173 NA NA 0.0086 NA 0.5630
Anthranilic acid 0.8205 0.7652 0.9929 2.0870 NA NA 0.0071 NA 0.6616
Antiarol 0.9656 1.4071 0.7028 1.4336 NA NA 0.5485 NA 0.4332
anticapsin 0.8919 0.7856 0.9552 2.0632 NA NA 0.0025 NA 0.6058
Apocynin 0.8206 0.7927 0.7755 2.3186 NA NA 0.0797 NA 0.5056
Aprobarbital 0.6376 0.5532 0.6999 2.8399 NA NA 0.0011 NA 0.5377
ARECOLINE 0.7637 0.7135 0.7456 2.5209 NA NA 0.0112 NA 0.5014
Arg-pro 1.2341 1.0629 1.0893 1.3202 NA NA 0.0087 NA 0.5783
arg-ser 0.9599 0.7855 0.9266 2.0387 NA NA 0.0133 NA 0.5653
aromadendrin 0.9174 3.3100 0.4169 0.1395 NA NA 0.0076 NA 0.4248
Artemether 0.6141 0.5722 0.7663 2.7084 NA NA 0.0843 NA 0.5938
(+/-)-Asarinol B 0.5886 1.2612 0.5220 2.4099 NA NA 0.1214 NA 0.3152
Asarone 1.3805 1.8225 0.9892 0.6046 NA NA 0.0719 NA 0.3346
ascopyrone M 1.0040 0.9703 0.9467 1.6938 NA NA 0.0461 NA 0.7244
asn-arg 0.8622 0.8745 0.7200 2.3668 NA NA 0.0134 NA 0.3396
asn-val 0.6583 0.7344 0.7140 2.7919 NA NA 0.0081 NA 0.1947
aspergillic acid 1.7911 1.2145 0.4679 1.3168 NA NA 0.0675 NA 0.3518
asp-leu 0.7880 0.6086 0.8338 2.4459 NA NA 0.0088 NA 0.6385
Atagabalin 1.3132 1.1342 0.4673 1.8131 NA NA 0.0076 NA 0.5370
atractylenolide I 0.6040 0.3901 0.6261 3.1452 NA NA 0.0307 NA 0.4386
Atropaldehyde 0.4689 0.6668 0.6393 2.7507 NA NA 0.0154 NA 0.9333
(+)-Australine 0.8702 0.7917 0.9058 2.0857 NA NA 0.0049 NA 0.6882
Azelaic acid 1.2775 0.6913 0.7513 1.9970 NA NA 0.1952 NA 0.3705
Bacitracin A 0.0850 0.0703 0.0857 4.7101 NA NA 0.0168 NA 0.0808
b-Angelica lactone 0.1869 0.3061 0.1682 3.3734 NA NA 0.1154 NA 1.8153
Benzaldehyde 0.5578 1.5067 2.3835 0.3244 NA NA 0.0149 NA 0.4402
Benzenepentol 0.9349 0.8906 0.9820 1.8722 NA NA 0.0280 NA 0.6127
Benzocaine 1.1729 1.4306 1.5738 0.4160 NA NA 0.0100 NA 0.8032
Benzoxazolone 1.7002 1.3418 0.7159 0.8710 NA NA 0.0048 NA 0.7374
Benzoyl-y-tropeine 1.0012 0.9533 1.7981 1.1229 NA NA 0.0336 NA 0.2153
Benzyl benzoate 0.3830 0.8502 3.2556 0.3208 NA NA 0.0386 NA 0.3422
Benzylformamide 1.2208 0.8621 1.8587 0.7089 NA NA 0.3276 NA 0.3715
Benzylpenicillin 0.2439 0.3169 0.3930 3.7325 NA NA 0.0968 NA 0.5306
Bergenin 0.7296 0.5382 0.8674 2.4731 NA NA 0.0136 NA 0.7698
beta-Pyracin 0.8064 0.7013 0.8606 2.3398 NA NA 0.0362 NA 0.5476
Bethanidine 0.6957 0.3825 1.3106 2.4764 NA NA 0.0085 NA 0.2611
Biacetyl 0.8404 1.2039 0.9836 1.5755 NA NA 0.0444 NA 0.7486
Bicyclomycin 1.3004 1.3656 1.3746 0.1783 NA NA 0.0075 NA 1.5546
Biopterin 0.6215 0.6922 0.6743 2.7694 NA NA 0.0013 NA 0.4838
Biotin l-Sulfoxide 0.0901 0.0663 0.2040 4.3488 NA NA 0.0063 NA 0.5753
Bis(4-ethylbenzylidene)sorbitol 0.8780 0.8385 1.1742 1.1931 NA NA 0.5768 NA 1.2556
BIS-FERULAMIDOBUTANE 0.5764 0.3897 0.5254 3.2831 NA NA 0.0153 NA 0.4354
Bis(methylbenzylidene)sorbitol 1.4913 0.8189 1.4137 0.8118 NA NA 0.2435 NA 0.6850
Boc-Asn-ONp 0.2285 0.2200 0.2685 4.1474 NA NA 0.0019 NA 0.2692
Boschnialactone 0.9661 0.8249 1.1232 1.5988 NA NA 0.2028 NA 0.7712
Brassylic acid 1.0247 0.8333 1.1385 1.4788 NA NA 0.2173 NA 0.8321
Broussonin C 1.3899 1.8237 1.1911 0.3727 NA NA 0.0044 NA 0.4409
Bucillamine 0.7211 0.6808 0.7374 2.6355 NA NA 0.0020 NA 0.4485
Bufexamac 0.5484 0.4189 0.6595 3.1041 NA NA 0.0084 NA 0.5300
Buflomedil 0.3686 0.4598 0.4294 3.4506 NA NA 0.0397 NA 0.5436
Bufotalin 0.7716 0.4280 0.4457 3.0204 NA NA 0.1756 NA 0.4929
Bumadizone 0.6804 0.6304 0.7659 2.6736 NA NA 0.0203 NA 0.4790
butalbital 0.4001 0.3046 0.4890 3.5074 NA NA 0.0812 NA 0.5165
butoctamide 2.3376 0.0844 2.2603 0.0390 NA NA 0.0341 NA 0.5232
(+/-)-C75 0.5801 0.5968 0.6394 2.9351 NA NA 0.1084 NA 0.3888
C8-HSL 0.8246 0.6870 0.7924 2.4075 NA NA 0.0468 NA 0.5301
Caprolactam 1.1067 0.9611 1.2819 0.8696 NA NA 0.2705 NA 1.2908
Capryloylglycine 1.2756 1.1700 1.0518 1.3457 NA NA 0.0055 NA 0.3082
Captopril 0.7692 0.6951 0.8062 2.4607 NA NA 0.0051 NA 0.5325
capuride 0.3871 0.3282 0.5936 3.4473 NA NA 0.0360 NA 0.4517
Carbendazim 1.2739 0.7746 0.9498 1.7728 NA NA 0.0264 NA 0.4313
Carbofuran 0.7155 0.5326 0.8040 2.6580 NA NA 0.0170 NA 0.5629
carisoprodol 0.9720 1.0882 0.6539 2.1735 NA NA 0.0651 NA 0.1597
(-)-carnegine 1.8223 0.7250 1.1202 1.0805 NA NA 0.0456 NA 0.4585
cartazolate 0.8008 0.7194 0.7639 2.4732 NA NA 0.0198 NA 0.4655
casimiroedine 0.8515 0.7866 0.9079 2.0474 NA NA 0.0118 NA 0.8014
Catechin 0.9334 0.8596 0.2660 2.8468 NA NA 0.0396 NA 0.1487
Catramilast 1.0342 2.0215 1.3598 0.4288 NA NA 0.0416 NA 0.2698
Cefazolin 0.6835 0.1069 0.5079 3.3867 NA NA 0.0076 NA 0.6227
Cefuroxime axetil 1.1244 0.9305 0.9445 1.7347 NA NA 0.0143 NA 0.5177
Cepharadione A 0.4056 0.6262 0.7152 3.0846 NA NA 0.0222 NA 0.3144
ceronapril 0.8481 0.7146 0.8997 2.1655 NA NA 0.0162 NA 0.7280
Cervonoyl ethanolamide 1.7616 0.2462 2.0855 0.4440 NA NA 0.0616 NA 0.8636
Cilostazol 0.0968 0.5282 0.0590 3.5733 NA NA 0.0380 NA 1.4472
Cinchonan-9-ol 0.7632 0.6057 0.8541 2.4601 NA NA 0.0111 NA 0.6228
Cinnamaldehyde 0.2658 0.3625 0.4576 2.5991 NA NA 0.0330 NA 2.5970
Cinnamoylglycine 0.7600 0.7145 0.7321 2.5197 NA NA 0.0016 NA 0.5456
cis-2-Carboxycyclohexyl-acetic acid 0.7999 0.8479 0.7854 1.6468 NA NA 0.2781 NA 1.5618
cis-3-(carboxyethyl)-3,5-cyclohexadiene-1,2-diol 1.2578 1.7423 1.1120 0.5844 NA NA 0.2464 NA 0.3606
cis-4-Hydroxycyclohexylacetic acid 1.0069 1.0401 0.9900 1.6031 NA NA 0.1713 NA 0.5485
cis-5,6-dihydroxy-4-isopropylcyclohexa-1,3-dienecarboxylic acid 1.7464 1.0959 1.0339 0.7171 NA NA 0.2890 NA 0.5245
cis-acetylacrylic acid 0.9959 1.3151 1.1993 0.7756 NA NA 0.3129 NA 1.1151
cis,trans-4-hydroxymuconic semialdehyde 1.2739 1.1160 1.9492 0.2617 NA NA 0.4031 NA 0.3955
Citric acid 1.4178 1.0744 1.7438 0.4155 NA NA 0.0003 NA 0.6967
Cladinose 0.9888 0.9972 0.9719 1.7421 NA NA 0.0115 NA 0.5884
Clavamycin E 1.0543 1.1696 0.8813 1.5187 NA NA 0.0092 NA 0.7429
Clebopride 0.7015 0.7048 0.9069 2.4117 NA NA 0.0408 NA 0.5096
Clomazone 0.0333 0.1130 0.1910 4.5154 NA NA 0.0070 NA 0.2877
coniferyl aldehyde 0.7656 0.6565 0.6896 2.6018 NA NA 0.0593 NA 0.5137
(+/-)-Coniine 1.4488 1.3879 0.7841 1.1879 NA NA 0.0168 NA 0.3658
(-)-Corey lactone 1.0126 1.0334 0.9199 1.6649 NA NA 0.0234 NA 0.7147
Corticosterone 0.8661 1.5499 1.7304 0.6280 NA NA 0.0210 NA 0.4304
Cortisol 0.8277 0.7041 0.8139 2.3681 NA NA 0.0416 NA 0.5308
Cortisone 0.3144 0.4487 0.4080 3.3958 NA NA 0.0115 NA 0.8548
COSMENE 0.6895 0.6122 0.7729 2.6521 NA NA 0.0384 NA 0.5082
cotinine N-oxide 0.4182 0.5233 0.7527 3.0536 NA NA 0.0125 NA 0.4921
Creatine 0.9989 0.7486 0.6787 1.3732 NA NA 0.0039 NA 2.3971
Creatinine 0.8386 0.7089 0.7771 2.3196 NA NA 0.0002 NA 0.7115
Cromakalim 1.1642 0.8986 1.4174 0.6230 NA NA 0.7204 NA 1.0731
Crotanecine 0.8401 1.0072 1.0140 1.9780 NA NA 0.0060 NA 0.3156
Crotonic acid 0.9883 0.8967 0.9391 1.8410 NA NA 0.0361 NA 0.6338
CU8460000 1.0124 0.8379 0.9576 1.8535 NA NA 0.1186 NA 0.5587
Cunaniol 0.6660 0.8586 1.1243 2.0242 NA NA 0.0265 NA 0.6274
Cuprizon 0.7962 1.1032 0.5986 2.2230 NA NA 0.0186 NA 0.5393
cuscohygrine 1.3650 0.9409 0.5964 1.8638 NA NA 0.0418 NA 0.4260
CY9070000 0.7384 0.7785 0.8676 2.3237 NA NA 0.0405 NA 0.5432
Cyanohydroxy butene 0.0905 0.0614 0.2449 4.2030 NA NA 0.0119 NA 0.7885
cyclobarbital 0.5487 0.6125 0.4743 3.1319 NA NA 0.0884 NA 0.3769
Cyclohexanecarboxylic acid 0.8547 0.7122 0.8920 2.1188 NA NA 0.0624 NA 0.7821
Cyclohexanone 0.9904 0.9194 1.0351 1.7569 NA NA 0.1016 NA 0.4947
Cyclohexene oxide 0.8311 0.6410 0.9624 2.1631 NA NA 0.4362 NA 0.3684
cyclohexyl[4-(2-methoxyphenyl)piperidino]methanone 0.8705 2.0877 0.6291 1.2310 NA NA 0.0710 NA 0.2923
Cyclohexylamine 1.1650 0.8877 1.0119 1.7335 NA NA 0.0004 NA 0.4034
Cyclo(leucylleucine) 1.3483 1.1754 0.4722 1.7270 NA NA 0.0137 NA 0.5404
Cyclo(leucylprolyl) 0.8324 0.5642 1.0593 2.3222 NA NA 0.0828 NA 0.3611
Cyclopamine 0.1079 0.1022 0.1348 0.1458 NA NA 0.1273 NA 8.8914
Cyclopentanone 0.6551 0.5684 0.7856 2.6776 NA NA 0.0815 NA 0.5451
CYCLO(-SER-TYR) 0.3163 0.7934 0.4341 3.2816 NA NA 0.0008 NA 0.3483
CYCLOTRIDECANOLIDE 0.3265 0.3267 0.3750 3.4321 NA NA 0.1679 NA 0.9115
Cyprodenate 0.7938 1.3166 0.8642 0.7331 NA NA 0.4092 NA 2.1755
cyproheptadine 0.7079 0.5912 0.6276 2.7589 NA NA 0.0020 NA 0.6269
Cys-pro 0.1304 0.1698 0.1113 0.5274 NA NA 0.0175 NA 8.1047
Cysteinylcysteine 0.3629 0.8561 0.4196 2.7808 NA NA 0.2527 NA 0.9086
cystophorene 1.6530 0.4941 2.1293 0.3439 NA NA 0.2634 NA 0.4958
Cytidine 0.7021 0.6672 0.7127 2.0257 NA NA 0.0036 NA 1.7811
Cytosine 0.6661 0.6657 0.6002 2.7055 NA NA 0.0008 NA 0.7242
dacisteine 0.6095 0.6617 0.6525 2.8192 NA NA 0.0107 NA 0.5035
Daidzein 0.5411 0.4676 0.6496 3.1024 NA NA 0.0048 NA 0.4735
D-Amphetamine 1.5433 1.2606 1.2302 0.7036 NA NA 0.1171 NA 0.4073
Decanamide 0.4826 0.3960 2.4876 1.2240 NA NA 0.1805 NA 0.6391
DEET 0.8969 0.8551 1.2633 1.2615 NA NA 0.5323 NA 0.9141
Deferiprone 0.7202 0.6376 0.7514 2.6088 NA NA 0.0172 NA 0.5469
Dehydronorketamine 0.1438 0.2385 0.9193 3.4413 NA NA 0.0025 NA 0.5116
DELTA-9-CIS-TETRAHYDROCANNABINOL, (-)- 0.6389 1.3810 0.7503 1.8857 NA NA 0.0516 NA 0.6364
delta-guanidinovaleric acid 0.8491 0.7354 1.1124 1.7999 NA NA 0.0051 NA 1.0012
delta-Nonalactone 1.2387 0.9793 0.9904 1.3697 NA NA 0.3236 NA 0.5202
delta-Valerolactone 0.7715 0.5435 0.7316 2.7023 NA NA 0.0126 NA 0.4895
deoxyhypusine 0.8058 0.8813 0.8104 2.2528 NA NA 0.0192 NA 0.4800
D-Erythronolactone 1.3545 1.2048 1.1251 0.2377 NA NA 0.1903 NA 1.9655
D-Erythro-sphingosine 1-phosphate 0.1028 0.0880 0.1027 0.1376 NA NA 0.1070 NA 9.0308
Desthiobiotin 1.2319 1.8810 0.7579 0.9235 NA NA 0.0033 NA 0.4080
DG8734020 0.6444 0.5192 0.7995 2.7395 NA NA 0.1679 NA 0.4270
D-gamma-Glutamyl-S-[(4S,5R,6E,8E,10Z,13Z,16Z)-1-carboxy-4-hydroxy-6,8,10,13,16-nonadecapentaen-5-yl]-L-cysteinylglycine 0.8702 0.7255 0.9117 2.1211 NA NA 0.0084 NA 0.7345
DH2090000 1.2561 1.5841 1.0307 0.8024 NA NA 0.1674 NA 0.4863
DIACETIN MONOPROPANOATE 0.5693 0.5797 0.7339 2.8288 NA NA 0.0192 NA 0.5574
Diaveridine 1.2066 1.1509 1.0836 1.3670 NA NA 0.0658 NA 0.3179
Dibenzylamine 0.5488 0.6031 0.6136 3.0170 NA NA 0.0232 NA 0.4119
Dibutyl malate 0.9038 0.8858 0.8017 2.1906 NA NA 0.0071 NA 0.4291
Diethanolamine 0.7148 0.7778 0.7200 2.4130 NA NA 0.1450 NA 0.6037
Diethyl (2R,3R)-2-hydroxy-3-methylsuccinate 1.2212 0.9702 1.4030 1.0322 NA NA 0.0850 NA 0.6617
Diethylene glycol 1.2230 0.5927 1.8363 1.3248 NA NA 0.0181 NA 0.0285
Diethyleneglycol diacetate 0.8909 1.4675 0.9440 1.3209 NA NA 0.1043 NA 0.6491
Diethyl malonate 0.8359 0.7670 0.9425 2.1109 NA NA 0.0144 NA 0.6730
Digitoxose 0.9807 1.2257 1.1513 1.2317 NA NA 0.0538 NA 0.7674
dihomomethionine 1.1122 0.9971 1.0539 1.5867 NA NA 0.0118 NA 0.4885
Dihydrokavain 1.1600 1.1290 0.7321 1.7516 NA NA 0.0738 NA 0.3808
dihydropyranone 0.5691 2.4854 0.7024 0.9446 NA NA 0.0776 NA 0.5193
Dihydrothymine 1.0912 1.2956 1.0523 1.0484 NA NA 0.0508 NA 0.9742
Dihydrouracil 0.8673 0.9603 1.0061 1.5014 NA NA 0.0608 NA 1.2687
Dihydrouridine 0.8177 0.6369 1.3494 1.2514 NA NA 0.0055 NA 1.8838
Dihyroxy-1H-indole glucuronide I 0.7269 0.5162 0.8555 2.7122 NA NA 0.0013 NA 0.3773
(Dimethylamino)acetaldehyde 1.2837 0.4426 2.0412 0.9117 NA NA 0.4488 NA 0.1929
Dimethyl octanediimidate 0.8766 0.9231 0.8881 1.7891 NA NA 0.0226 NA 1.0238
Dimetridazole 0.7143 0.8473 0.8727 2.1506 NA NA 0.0509 NA 0.7792
Dinobuton 1.2088 0.7049 1.3067 1.4882 NA NA 0.0092 NA 0.5735
dioncophylline C 0.9482 0.9195 0.8936 1.9998 NA NA 0.0470 NA 0.4308
Dipivefrin 0.3294 0.4370 0.3835 3.7122 NA NA 0.0333 NA 0.2423
Dipropylene glycol 1.5784 0.8778 1.4342 0.9473 NA NA 0.0408 NA 0.2838
Dipropylene glycol dimethyl ether 1.2683 0.6886 1.8300 1.1925 NA NA 0.0106 NA 0.0304
DL-2,6-Diaminopimelic acid 1.2085 1.2563 1.2963 0.7707 NA NA 0.0066 NA 0.9297
DL-a-Aminocaprylic acid 0.7159 0.5937 0.7539 2.7173 NA NA 0.0118 NA 0.4267
D-Lactose monohydrate 1.2619 1.1532 1.3178 0.8446 NA NA 0.0021 NA 0.8429
DL-Ala-DL-Phe 1.2044 0.8915 1.3391 1.1329 NA NA 0.0072 NA 0.8571
DL-Carbidopa 0.8145 0.7355 0.8302 2.3385 NA NA 0.0017 NA 0.5608
DL-Cerulenin 0.7771 0.5980 0.7432 2.5332 NA NA 0.0085 NA 0.6886
DL-Citrulline 0.1238 0.0455 0.1184 4.2390 NA NA 0.0179 NA 0.9286
DL-Glutamic acid 0.6944 0.5851 0.7969 2.6658 NA NA 0.0263 NA 0.4891
DL-Glutamine 0.7572 0.5062 0.8032 2.2676 NA NA 0.0284 NA 1.3034
DL-Histidine 0.5151 1.0536 0.6147 1.6166 NA NA 0.2032 NA 2.1968
DL-Homocysteine 0.9019 0.9260 1.1556 1.7137 NA NA 0.0077 NA 0.5980
DLK 0.7774 0.5876 0.9049 2.3237 NA NA 0.0055 NA 0.8074
DL-Lysine 0.7804 0.7153 1.4274 1.3735 NA NA 0.0414 NA 1.3654
DL-Mevalonic acid 0.6864 0.5451 0.5629 2.8774 NA NA 0.0234 NA 0.6331
DL-Phenylalanine 0.6780 0.7186 0.6708 2.6098 NA NA 0.0146 NA 0.6310
DL-Tryptophan 1.1093 0.9515 0.9797 1.5862 NA NA 0.0003 NA 0.7463
DL-TYROSINE 0.9209 0.8526 0.5371 2.4207 NA NA 0.0063 NA 0.5310
D-lysopine 1.0770 1.0068 1.0813 1.5723 NA NA 0.0119 NA 0.5133
Docosahexaenoic acid ethyl ester 2.8784 0.3136 0.9742 0.2573 NA NA 0.1231 NA 1.0299
Dolichotheline 1.4878 0.7157 1.0636 1.5119 NA NA 0.0164 NA 0.4256
dopamine 0.7192 0.3593 0.9777 2.5787 NA NA 0.0200 NA 0.7101
Dopamine 0.9385 1.3848 1.0970 1.5233 NA NA 0.0097 NA 0.1030
D-PANTOTHENIC ACID 0.9475 0.9158 0.8207 1.9975 NA NA 0.0004 NA 0.6365
D-(+)-Pipecolinic acid 0.9109 0.6864 1.1406 1.9196 NA NA 0.0405 NA 0.6447
DPK 0.5776 0.5737 0.6548 2.9214 NA NA 0.0275 NA 0.5173
D-(+)-Proline 0.8293 0.6422 0.8779 2.3263 NA NA 0.1432 NA 0.5051
D-(+)-Pyroglutamic Acid 0.2957 0.1307 0.3165 3.9514 NA NA 0.0715 NA 0.5398
D-Raffinose 0.8803 0.7146 0.8772 2.0264 NA NA 0.0026 NA 1.0001
Droxidopa 0.6374 0.6369 0.7412 2.7469 NA NA 0.0045 NA 0.4707
DSF 0.9908 0.7797 1.2992 0.7080 NA NA 1.0671 NA 1.3774
D-Sphingosine 0.0413 0.0489 0.0522 0.1070 NA NA 0.0174 NA 9.4839
d-Valerolactam 0.3561 0.3827 0.3939 3.5775 NA NA 0.0128 NA 0.5669
(E)-2-Butenyl-4-methyl-threonine 0.8520 0.7397 0.8156 2.3241 NA NA 0.0306 NA 0.5067
(E)-2-Decene-4,6,8-triyn-1-ol 0.7654 0.7301 0.9325 1.5738 NA NA 0.0063 NA 1.9899
(E)-6-(methylsulfanyl)hexanal oxime 2.1375 0.3209 1.1394 0.9798 NA NA 0.2639 NA 0.5807
(E)-Aconitic Acid 1.2576 1.2007 1.2717 0.9299 NA NA 0.0030 NA 0.6771
ecgonone methyl ester 0.3581 0.3881 0.5203 3.4331 NA NA 0.0532 NA 0.5475
Edoxudine 0.7907 0.8129 0.7524 2.3576 NA NA 0.0012 NA 0.5717
EJ4025000 0.1616 0.1060 0.4647 4.0431 NA NA 0.0078 NA 0.4414
EL9600000 0.5750 0.9695 0.6209 2.5169 NA NA 0.1628 NA 0.4726
ELK 0.3830 0.2897 0.8335 2.0998 NA NA 0.0950 NA 2.6931
Eluxadoline 0.9944 1.0328 1.4579 1.3097 NA NA 0.0271 NA 0.3833
Enicoflavine 0.8253 0.7147 0.8498 2.3352 NA NA 0.0025 NA 0.5476
(E)-p-coumaric acid 0.9691 0.7853 1.1247 1.4306 NA NA 0.0018 NA 1.3786
EPH 0.8555 0.9920 1.3752 1.5204 NA NA 0.0116 NA 0.5024
Epitestosterone 0.8374 1.5954 1.0454 1.2213 NA NA 0.0438 NA 0.5572
epi-Tulipinolide 1.2510 1.9924 0.8705 0.6615 NA NA 0.1096 NA 0.3396
epsilon-Caprolactone 0.3702 0.2871 0.4134 3.6524 NA NA 0.1261 NA 0.4278
(±)-Equol 0.9130 0.8255 0.4951 2.5591 NA NA 0.0701 NA 0.3445
Erbstatin Analog 1.0828 1.1686 1.1351 1.1298 NA NA 0.0906 NA 0.8768
Ergine 0.0423 0.5852 0.0457 4.1962 NA NA 0.0014 NA 0.2598
Ethanal tetramer 1.1400 1.0748 1.1043 1.3586 NA NA 0.0753 NA 0.5692
Ethinylestradiol 1.4226 1.8389 0.9743 0.4175 NA NA 0.0565 NA 0.6369
Ethosuximide 0.7226 0.6644 0.7672 2.5467 NA NA 0.0205 NA 0.5776
Ethyl 2-methyl-3,4-pentadienoate 0.7131 1.2754 0.8310 1.8196 NA NA 0.5555 NA 0.1663
Ethyl 3-hydroxybutyrate 0.8986 0.8414 0.9299 2.0140 NA NA 0.0159 NA 0.6163
Ethyl-3-thiopropionate 1.0494 1.0256 1.3026 0.6401 NA NA 0.0154 NA 1.9491
ethylbenzoate 1.2449 0.9974 1.3465 1.0335 NA NA 0.2642 NA 0.4911
Ethyl furfurylacetate 1.3877 0.7399 1.7402 0.8111 NA NA 0.2566 NA 0.3856
Ethyl lactate 0.8914 0.7158 1.0195 2.0211 NA NA 0.0247 NA 0.6796
Ethyl methylphenylglycidate 1.0502 1.0360 0.7844 1.8101 NA NA 0.0220 NA 0.6166
Ethyl N-[(2-isopropyl-5-methylcyclohexyl)carbonyl]glycinate 0.8524 0.6971 0.6633 2.5316 NA NA 0.0227 NA 0.4883
Ethylparaben 1.2831 1.1332 1.0960 1.2079 NA NA 0.1243 NA 0.4354
Etretinate 0.2112 0.2102 0.3739 3.4092 NA NA 0.1803 NA 1.4107
Eucalyptol 1.1740 2.2339 0.8244 0.4466 NA NA 0.0678 NA 0.5746
eucommiol 0.7156 0.6552 0.8250 2.5136 NA NA 0.0153 NA 0.5660
EUROPINE 0.8509 0.8327 0.7787 2.2707 NA NA 0.0135 NA 0.5206
Exemestane 1.0113 0.4268 1.2936 1.7186 NA NA 0.4240 NA 0.6754
fagaramide 0.2028 0.1031 0.1542 4.3133 NA NA 0.0254 NA 0.4279
Fasoracetam 0.4568 0.4984 0.3783 2.9418 NA NA 0.0661 NA 1.3834
FG7175000 1.0122 0.9848 1.0396 1.4879 NA NA 0.0107 NA 0.9404
flamenol 1.3016 0.9832 1.1041 1.2336 NA NA 0.1070 NA 0.6479
Flavin mononucleotide 0.4942 0.4740 0.5080 0.7252 NA NA 0.0533 NA 5.5439
Flossonol 0.8316 0.7353 0.6244 2.5445 NA NA 0.0798 NA 0.4486
fMet 1.2744 1.0150 1.2960 0.9720 NA NA 0.0104 NA 0.8748
Folic acid 1.1697 1.0174 1.2557 1.1992 NA NA 0.0154 NA 0.7004
folinic acid 0.3680 1.0508 1.5453 1.5345 NA NA 0.0414 NA 0.9614
Formiminoglutamic Acid 1.0351 0.9299 1.0772 1.2435 NA NA 0.0513 NA 1.3774
Formyl-5-hydroxykynurenamine 0.5273 0.4884 0.5753 3.1714 NA NA 0.0144 NA 0.4608
Formylanthranilic acid 0.9271 0.9067 0.9469 1.7202 NA NA 0.0786 NA 0.9196
Formylkynurenine 0.9526 0.8586 0.9614 1.6095 NA NA 0.0473 NA 1.1885
Fructoselysine 0.5652 0.4746 0.6100 2.8368 NA NA 0.0797 NA 0.9473
Furaneol 0.6666 0.6391 0.8083 2.4247 NA NA 0.3437 NA 0.5790
Furfuranol 1.2144 0.6477 1.6345 0.6916 NA NA 0.8220 NA 0.8017
Ga 0.3338 0.2199 0.1414 4.1739 NA NA 0.0420 NA 0.2201
Gabapentin 1.2875 1.3385 1.2102 0.7935 NA NA 0.1561 NA 0.5847
Gabexate 0.3347 0.3811 0.3726 3.7363 NA NA 0.0246 NA 0.3261
g-Aminobutyryl-lysine 1.6667 1.0940 1.6543 0.3725 NA NA 0.0109 NA 0.4141
gamma-Aminobutyric acid 1.1876 0.6962 1.1644 0.9266 NA NA 0.0679 NA 1.9825
gamma-Glutamyl-3-[(1E)-1-propen-1-ylsulfinyl]alanine 1.0368 0.7883 1.0288 1.8675 NA NA 0.0037 NA 0.5536
gamma-Glutamyl-S-allylcysteine 0.3859 0.7851 0.4339 3.0746 NA NA 0.0056 NA 0.6354
gamma-Heptalactone 1.5032 0.4114 1.9778 0.4915 NA NA 0.3971 NA 0.8351
Genistein 0.3338 0.3425 0.4896 3.5808 NA NA 0.0243 NA 0.4823
Gingerdione 0.9815 1.8214 0.5567 1.3602 NA NA 0.0181 NA 0.5422
Ginkgotoxin 0.9349 1.0914 0.9101 1.7626 NA NA 0.0083 NA 0.5936
gln-lys 0.9127 0.6040 1.3972 1.6442 NA NA 0.0095 NA 0.8743
gln-phe 0.6018 0.9208 0.7575 2.4603 NA NA 0.0017 NA 0.5173
Glucose 1-phosphate 1.0062 0.9644 1.0381 0.5603 NA NA 0.4341 NA 2.4280
glu-leu 0.5488 0.5803 0.6283 2.9379 NA NA 0.0005 NA 0.6089
glutaral 0.5515 0.4555 0.4909 3.3212 NA NA 0.0552 NA 0.3064
Glutaric acid 1.2277 1.2038 1.3307 0.6286 NA NA 0.0625 NA 1.1558
glutethimide 0.1313 0.2233 0.1463 4.2558 NA NA 0.0065 NA 0.4799
Glycerol 5-hydroxydecanoate 0.6058 0.5792 0.8234 2.7638 NA NA 0.0705 NA 0.3852
Glycerophospho-N-palmitoyl ethanolamine 0.1336 0.1199 0.1214 0.2778 NA NA 0.1275 NA 8.5672
Glycidyl methacrylate 0.8547 0.8462 1.0676 1.1437 NA NA 0.0030 NA 2.1725
Glycitein 0.2869 0.2400 0.3798 3.8461 NA NA 0.0551 NA 0.4394
Glycocyamine 1.0315 1.2670 1.0863 0.8229 NA NA 0.0027 NA 1.5820
Glycylglutamine 0.5417 0.4570 0.4470 3.4250 NA NA 0.0238 NA 0.2349
Glycyl-L-asparaginyl-D-leucine 0.2865 0.3114 0.3375 3.8997 NA NA 0.0353 NA 0.2945
Gly-His 0.7704 0.6220 0.8118 2.5523 NA NA 0.0235 NA 0.4635
Gly-Leu 0.9680 1.0022 1.1094 1.5101 NA NA 0.0031 NA 0.8175
Gly-Lys 1.0261 0.9768 1.3081 1.2729 NA NA 0.0034 NA 0.8289
Gly-Phe 1.0395 1.1299 1.0910 1.2335 NA NA 0.0211 NA 0.9911
Gly-thr 0.9832 0.9900 0.9443 1.7597 NA NA 0.0278 NA 0.6177
GNH 0.7349 0.7073 1.0513 2.1497 NA NA 0.0699 NA 0.6438
Guaiacol 0.9686 0.8375 0.9099 1.8520 NA NA 0.1270 NA 0.7369
Guaifenesin 1.1745 0.5866 1.6287 0.9560 NA NA 0.0090 NA 1.2991
Guaifenesin Metabolite 1.3323 1.4386 1.3112 0.6292 NA NA 0.0710 NA 0.5063
Guanine 0.6063 0.5586 0.6686 2.2027 NA NA 0.0063 NA 1.9213
Harmalane 0.7524 0.7012 0.8712 1.5204 NA NA 0.0600 NA 2.2496
Harmalol 0.7356 1.0209 0.6241 2.5578 NA NA 0.0032 NA 0.1202
HC Blue 1 0.7930 0.5875 0.8250 2.5483 NA NA 0.0094 NA 0.4831
HC blue 2 0.9183 1.0197 0.9405 1.7752 NA NA 0.0372 NA 0.6556
H-DL-MET-DL-MET-OH 1.6240 1.0688 1.8594 0.0703 NA NA 0.0170 NA 0.7380
Heptadec-1,7,9-trien-11,13,15-triyne 1.1048 1.1915 0.8247 1.6375 NA NA 0.0165 NA 0.4664
heptaminol 0.4639 0.4690 0.5824 3.3008 NA NA 0.0116 NA 0.3562
hexahydro-2-oxo-1h-thieno(3,4-d)imidazole-4-pentanoic acid 0.8920 0.7481 0.8344 2.2552 NA NA 0.0128 NA 0.5280
Hexanal 1.1749 0.6303 1.4966 1.6757 NA NA 0.0027 NA 0.0425
Hexyl 2-furoate 0.6086 0.9568 0.9478 2.0055 NA NA 0.3491 NA 0.6135
Hexylamine 1.0333 1.0245 0.7786 0.6042 NA NA 0.0048 NA 3.1142
Hexyl Isothiocyanate 0.7156 0.8659 0.9214 2.1795 NA NA 0.0490 NA 0.5860
Hexylresorcinol 1.3942 0.8006 1.6173 0.1008 NA NA 0.8309 NA 1.3431
HIAA 0.7783 0.8256 0.9135 2.1855 NA NA 0.0031 NA 0.5911
Hippuric acid 0.7755 0.7739 0.9248 2.1654 NA NA 0.0003 NA 0.7205
His-pro 0.9830 0.8865 1.0743 1.5233 NA NA 0.2352 NA 0.8305
Histamine 1.5637 0.2915 2.6016 0.2291 NA NA 0.3061 NA 0.3221
histidinol 0.5576 0.7510 0.6822 2.6609 NA NA 0.0032 NA 0.6935
Histidylglycine 0.5974 1.5089 0.6431 2.1979 NA NA 0.0235 NA 0.0819
his-val 0.8832 0.5225 1.1183 2.2136 NA NA 0.0075 NA 0.5174
HMBA 1.0657 1.4831 0.7297 1.4794 NA NA 0.0830 NA 0.4011
Homocitrulline 0.6353 0.4401 0.3792 3.3992 NA NA 0.0036 NA 0.2887
Homoisovanillic acid 1.2351 1.0249 1.1882 1.2285 NA NA 0.0605 NA 0.5861
Homo-L-arginine 0.4210 0.3623 0.5569 3.3860 NA NA 0.0016 NA 0.5461
Hopantenic acid 0.5940 0.6139 0.6854 2.8199 NA NA 0.0069 NA 0.5668
Hydroconiferyl Alcohol 0.6431 0.6219 0.5982 2.8566 NA NA 0.1050 NA 0.4555
Hydroferulic acid 0.9694 1.3317 1.2529 1.0483 NA NA 0.1235 NA 0.6719
Hydroxy-1,4-benzoquinone 1.0534 0.7694 1.7125 0.7082 NA NA 0.1368 NA 1.3762
Hydroxyamphetamine 0.9557 0.9274 1.7706 1.0682 NA NA 0.0419 NA 0.5142
Hydroxycitronellal diethyl acetal 1.3376 0.4315 1.7714 0.4508 NA NA 0.5728 NA 1.4445
(Hydroxyethyl)methacrylate 1.0494 1.0082 1.1038 1.3266 NA NA 0.0694 NA 0.9546
Hydroxylysine 0.8214 0.9079 0.4199 2.3735 NA NA 0.1033 NA 0.8512
Hydroxyprogesterone 0.8489 1.5507 1.6246 0.8833 NA NA 0.0430 NA 0.1419
Hydroxytyrosol 0.7804 0.7692 0.8159 2.2950 NA NA 0.0214 NA 0.6577
hymecromone 0.7856 0.6000 1.0158 2.2618 NA NA 0.1835 NA 0.4901
Hypoxanthine 0.6336 0.8184 0.7427 1.5864 NA NA 0.0004 NA 2.4375
β-Methyl-γ-decalactone 1.1701 1.8503 0.9153 0.7139 NA NA 0.1405 NA 0.5603
IBMX 0.6164 0.4766 0.8832 2.7730 NA NA 0.0279 NA 0.4737
ibufenac 0.5755 0.6953 0.8248 2.5937 NA NA 0.0123 NA 0.6090
Ichthyotherol 0.6228 0.7264 0.6720 2.7031 NA NA 0.0262 NA 0.5253
Idanpramine 0.5823 0.4662 0.5982 3.0328 NA NA 0.0277 NA 0.6135
ile-phe 0.8824 0.6933 0.8602 2.2405 NA NA 0.0005 NA 0.6467
ILK 1.3937 1.3691 0.8702 0.9139 NA NA 0.0553 NA 0.8507
ilomastat 1.1334 1.0822 0.8819 1.6384 NA NA 0.0190 NA 0.5091
Imagabalin 2.3758 0.1387 2.0661 0.1760 NA NA 0.0606 NA 0.4263
Imidazol-4-one-5-propionic acid 1.0615 1.0602 1.0081 1.1095 NA NA 0.0045 NA 1.5170
Imidazoleacetic acid 0.9190 0.7666 0.9908 1.8982 NA NA 0.0049 NA 0.8458
IN00105 0.7210 0.6903 0.7625 2.5516 NA NA 0.0010 NA 0.5482
IN00260 0.9998 0.5341 1.5825 1.6067 NA NA 0.0032 NA 0.5506
α-N-Acetylcitrulline 1.0197 0.8525 1.1523 1.5229 NA NA 0.0027 NA 0.9024
Indirubin 0.2820 0.3318 0.8584 1.4375 NA NA 0.3577 NA 3.8229
indol-2-one 0.6992 0.6267 0.8210 2.4076 NA NA 0.0104 NA 0.8809
Indole-3-acetic acid 0.8595 1.0618 0.7977 2.0068 NA NA 0.0003 NA 0.5479
Indole-3-acetic-acid-O-glucuronide 0.5809 0.9069 0.5411 2.6908 NA NA 0.0246 NA 0.5360
Indole-3-acryloylglycine 0.9048 0.6764 0.9749 1.9902 NA NA 0.0028 NA 0.9046
Indole-3-glyoxal 0.7433 0.7564 1.0633 2.1698 NA NA 0.0410 NA 0.4937
Indole-3-lactic acid 0.7192 0.8772 0.7734 2.3397 NA NA 0.0024 NA 0.5786
INDOLEACETYL GLUTAMIC ACID 0.8663 0.8431 0.8356 2.1981 NA NA 0.0221 NA 0.4914
indoline-2-carboxylic acid 0.6559 0.8009 0.5750 2.6845 NA NA 0.0298 NA 0.5376
Indomethacin Related Compound A 0.4755 0.4153 0.6407 3.2163 NA NA 0.0681 NA 0.4363
indospicine 0.5859 0.9559 0.9954 1.9508 NA NA 0.0010 NA 1.0231
Indoxyl-ß-D-glucuronide 0.9624 0.7440 1.1845 1.7610 NA NA 0.0045 NA 0.6916
Inosine 0.7026 0.7263 0.6965 1.6556 NA NA 0.0009 NA 2.4371
Inspra 0.6354 0.5203 0.6807 2.8792 NA NA 0.0127 NA 0.5560
Iprofenin 0.5312 0.3048 0.5612 3.3171 NA NA 0.0551 NA 0.5162
Isobornyl methacrylate 0.9150 0.6664 0.8086 2.3715 NA NA 0.0469 NA 0.4303
Isobutyric acid 1.2372 0.6214 1.9419 1.1789 NA NA 0.0091 NA 0.0321
isometheptene 1.3491 0.9908 1.0956 1.2558 NA NA 0.0379 NA 0.5796
isonixin 0.9676 0.7209 0.9878 1.9895 NA NA 0.0026 NA 0.6656
(-)-isopiperitenone 0.8072 0.8292 0.8478 2.1627 NA NA 0.0331 NA 0.6729
Isoprenaline 0.6915 0.6969 0.5573 2.8255 NA NA 0.0006 NA 0.4570
Isopropyl beta-D-galactopyranoside 0.8013 0.8375 0.7610 2.1122 NA NA 0.0073 NA 0.9688
Isopropyl catechol 1.6737 0.7440 1.3841 0.6553 NA NA 0.4474 NA 0.6384
Isopropyl methoxy pyrazine 0.5684 0.5267 0.5436 3.1283 NA NA 0.0689 NA 0.3969
Isoproturon 0.4376 0.2983 0.6456 3.4798 NA NA 0.0176 NA 0.2599
Isoputreanine 0.5131 0.4940 0.6904 2.4233 NA NA 0.0071 NA 1.7512
Isotretinoin 1.7727 1.6106 0.9720 0.1810 NA NA 0.0369 NA 0.8903
Isovalerylglutamic acid 0.8533 0.8899 0.8848 2.1341 NA NA 0.0006 NA 0.4752
ISOXYL 0.4445 0.3773 0.2939 0.3854 NA NA 0.0076 NA 6.9903
Istamycin C1 0.5126 0.4280 0.7188 2.9881 NA NA 0.1524 NA 0.5524
JUVENILE HORMONE II 0.4746 0.8494 0.5521 2.8393 NA NA 0.0278 NA 0.5416
Kanosamine 0.2999 0.3359 0.3724 0.5238 NA NA 0.0939 NA 6.8421
Ketamine 0.6592 0.8615 1.9936 1.2646 NA NA 0.0016 NA 0.4408
Kynurenic acid 0.6172 0.5855 0.7084 2.8086 NA NA 0.0002 NA 0.5605
Kynurenine 0.6351 0.6527 0.7812 2.6941 NA NA 0.0254 NA 0.4485
L-3-hydroxykynurenine 0.6840 0.7088 0.7337 2.6016 NA NA 0.0500 NA 0.4938
L-3-nitrotyrosine 0.9968 1.0444 0.8921 1.6833 NA NA 0.0043 NA 0.7622
Lactaroviolin 1.3832 0.4103 1.1786 1.7765 NA NA 0.0406 NA 0.4622
Lagochilin 1.2562 0.7029 1.3968 1.4248 NA NA 0.0336 NA 0.4050
L-Alanyl-3-{[(3-carbamoyl-2-oxiranyl)carbonyl]amino}-L-alanine 0.5852 2.4430 0.8098 0.9154 NA NA 0.0073 NA 0.4862
L-Alanyl-L-glutamine 0.6474 0.5950 0.6907 2.8406 NA NA 0.0241 NA 0.4284
L-allysine 0.5644 0.4775 0.6495 2.6174 NA NA 0.1045 NA 1.2778
Lapachol 1.1439 0.8975 0.6586 1.9104 NA NA 0.2758 NA 0.5034
L-(+)-Arginine 1.0400 0.9402 1.0865 1.2038 NA NA 0.0048 NA 1.4541
Lathodoratin 1.2085 0.8423 1.2447 1.4183 NA NA 0.0047 NA 0.5680
L-Cladinpyranose 0.8375 0.6933 0.9447 2.2231 NA NA 0.0632 NA 0.5395
L-coprine 1.0513 1.1212 1.1022 1.2061 NA NA 0.0163 NA 1.0220
L-Cysteinylglycine disulfide 1.3848 0.8594 1.1440 1.3334 NA NA 0.0092 NA 0.5476
L-decyline 1.7382 2.2795 0.2845 0.4979 NA NA 0.0886 NA 0.3114
lentiginosine 0.1565 0.0961 0.4064 3.9741 NA NA 0.0154 NA 0.7184
Leonurine 0.5491 0.4772 0.5472 3.0592 NA NA 0.2114 NA 0.5232
L-Ethionine 0.4336 0.2617 0.3711 1.1650 NA NA 0.0409 NA 5.4962
leucyl-4-hydroxyproline 0.9348 0.7653 0.6945 2.1654 NA NA 0.0064 NA 0.8737
Leucylasparagine 0.8787 0.8830 0.9934 1.8446 NA NA 0.0068 NA 0.7940
Leucylproline 0.7992 0.7958 1.0072 2.1545 NA NA 0.0001 NA 0.4865
Leucyltryptophan 1.0597 0.8188 1.5927 1.2891 NA NA 0.0010 NA 0.4784
Leucyltyrosine 1.2650 1.0470 1.6129 0.6444 NA NA 0.0056 NA 0.8560
Leu-Gly-Pro 1.6630 0.9964 1.7006 0.5414 NA NA 0.0133 NA 0.1840
Leu-Leu 0.7092 0.4285 0.8786 2.8489 NA NA 0.0199 NA 0.2498
Leu-pro 0.9930 0.9693 1.1691 1.4368 NA NA 0.0158 NA 0.8479
Levetiracetam 0.4666 0.4325 0.6185 3.1942 NA NA 0.0171 NA 0.5593
L-gamma-Glutamyl-L-leucine 0.7215 0.6348 0.8680 2.4714 NA NA 0.0020 NA 0.6064
L-Glutamic acid 0.9747 0.8596 0.8163 0.4197 NA NA 0.0272 NA 3.8319
L-Glutaminyl-L-Leucine 0.6520 0.6092 0.7002 2.7618 NA NA 0.0007 NA 0.5531
L-Glutathione oxidized 0.0640 0.0574 0.0745 0.1179 NA NA 0.0045 NA 9.3680
L-Glutathione (reduced) 0.0920 0.0713 0.0813 0.1457 NA NA 0.0060 NA 9.2135
L-Histidine 0.3998 0.3738 0.4942 2.4002 NA NA 0.1292 NA 2.5348
libenzapril 0.6395 0.7777 0.6588 2.5630 NA NA 0.0555 NA 0.6664
lidamidine 1.0317 1.0333 1.0878 1.5274 NA NA 0.0109 NA 0.6286
Linamarin 0.8469 0.8359 0.8303 2.1643 NA NA 0.0036 NA 0.6414
Lindenenone 0.7255 0.6229 0.5516 2.8295 NA NA 0.0441 NA 0.4971
Lipoamide 1.1157 0.9356 0.9220 1.6854 NA NA 0.0197 NA 0.6631
liquiritigenin 0.4270 0.4374 0.6494 3.1863 NA NA 0.0574 NA 0.5425
Lisofylline 0.6666 0.5885 0.7432 2.7022 NA NA 0.0290 NA 0.5700
L-Isoleucine 1.0846 0.8892 1.1312 1.4735 NA NA 0.0007 NA 0.8424
L-Kynurenine 0.9559 0.6763 1.0287 2.0274 NA NA 0.0022 NA 0.6212
L-(-)-Methionine 1.1866 0.8614 1.2017 1.3679 NA NA 0.0002 NA 0.7646
LN 1.1026 1.1868 1.3001 0.5577 NA NA 0.0310 NA 1.6747
LNK 1.0129 1.0021 1.0307 1.3794 NA NA 0.0020 NA 1.1479
L-(+)-norleucine 1.0200 0.9392 0.9447 1.7196 NA NA 0.0270 NA 0.7261
Lophocerine 0.8221 1.4205 0.9406 0.5430 NA NA 0.3428 NA 2.2049
Lotaustralin 0.7022 0.6801 0.5693 2.7674 NA NA 0.0006 NA 0.5614
L-Phenylalanine 0.9474 0.8532 0.8105 2.0414 NA NA 0.0004 NA 0.6945
L-Prolinamide 0.7520 0.6326 0.7189 2.5808 NA NA 0.0256 NA 0.6058
L-Pyroglutamic acid 0.7026 0.6559 0.8072 2.4589 NA NA 0.1916 NA 0.5591
LQ1825000 1.3712 0.8113 1.6752 1.0455 NA NA 0.0337 NA 0.1598
LT9970000 0.4941 0.6451 0.4673 3.1288 NA NA 0.0307 NA 0.4986
L-Theanine 0.8194 0.9000 0.8952 2.0486 NA NA 0.0039 NA 0.6698
L-(-)-Threonine 1.0162 1.0932 1.0703 0.9709 NA NA 0.0417 NA 1.6573
L-topaquinone 0.7998 0.8536 0.7318 2.3424 NA NA 0.0150 NA 0.5297
L-Tyrosine 0.9709 0.7879 1.1255 1.4335 NA NA 0.0016 NA 1.3629
LU3453000 0.8903 0.6455 1.3898 0.8663 NA NA 0.0526 NA 2.3638
Lunarine 0.8671 0.7347 0.8245 2.3266 NA NA 0.0252 NA 0.4688
(-)-Lupinine 1.0227 0.5260 1.7596 1.2696 NA NA 0.1435 NA 0.7006
lycopsamine 2.0693 0.2281 2.0496 0.5071 NA NA 0.0215 NA 0.2703
lys-leu 0.9663 1.5372 0.9781 1.3910 NA NA 0.0488 NA 0.2060
Lys-Pro 1.1813 0.7893 1.4836 1.2708 NA NA 0.0007 NA 0.5493
lys-thr 0.5213 0.3466 0.6316 3.2886 NA NA 0.0418 NA 0.3818
MA4000000 0.8439 0.9244 1.0468 1.5225 NA NA 0.2530 NA 1.0716
Macelignan 0.6685 0.6744 0.6944 2.7069 NA NA 0.0130 NA 0.4986
Maculosin 0.7135 0.6505 0.7678 2.5585 NA NA 0.0138 NA 0.6055
Mansonone C 0.7873 0.8059 1.2036 1.9085 NA NA 0.0091 NA 0.5801
Maraniol 1.1257 3.0510 0.3168 0.2724 NA NA 0.0502 NA 0.4179
Matairesinol 1.6452 0.9518 0.6756 1.5770 NA NA 0.0242 NA 0.2766
mebutamate 0.9012 0.9811 1.1472 1.6772 NA NA 0.0043 NA 0.5823
mefexamide 0.4912 0.4520 0.4197 3.3984 NA NA 0.0761 NA 0.4012
Meglutol 1.0354 0.9742 1.2152 0.8293 NA NA 0.0735 NA 1.8182
Melezitose 1.1773 0.9500 1.1894 1.2373 NA NA 0.0030 NA 0.8889
mephenesin 1.0516 1.0011 1.1342 1.5490 NA NA 0.1220 NA 0.4062
meprobamate 0.6324 0.7439 0.7059 2.7517 NA NA 0.0064 NA 0.3259
Mesalazine 0.7287 0.6172 0.8041 2.4378 NA NA 0.1303 NA 0.6940
Meseclazone 0.8121 0.4549 1.0631 2.4459 NA NA 0.0168 NA 0.4310
Metalaxyl 0.2791 0.7687 0.2244 3.5479 NA NA 0.0020 NA 0.3577
(+/-)-Metanephrine 1.0478 0.9454 0.8715 1.8664 NA NA 0.0034 NA 0.5344
met-arg 1.4460 0.8036 1.1048 1.3999 NA NA 0.0019 NA 0.4895
Metaxalone 0.3598 0.9697 0.5490 2.6387 NA NA 0.0067 NA 0.9590
Methantheline 1.1802 0.9796 0.8177 1.7122 NA NA 0.0043 NA 0.6164
methaphenilene 0.8096 0.7294 0.8916 1.7755 NA NA 0.0160 NA 1.5717
metharbital 0.5637 0.5049 0.6413 3.0096 NA NA 0.0083 NA 0.5527
Methionyl-4-hydroxyproline 0.2932 0.2265 0.3058 0.5664 NA NA 0.0799 NA 7.1363
Methoxamine 0.2714 0.4046 0.3976 3.6988 NA NA 0.0430 NA 0.4122
methoxyresorcinol 0.9042 0.7814 0.9819 1.9543 NA NA 0.0344 NA 0.7221
Methyl 11-(6-oxabicyclo[3.1.0]hex-2-yl)undecanoate 0.8636 0.4458 0.6783 1.6461 NA NA 0.1357 NA 2.5966
Methyl 2-[(2-methoxy-2-oxoethyl)amino]acetate 1.0677 1.0664 1.1944 1.0021 NA NA 0.0295 NA 1.3092
Methyl 2,3-dihydro-3-hydroxy-2-oxo-1H-indole-3-acetate 2.9366 0.0120 1.7376 0.3088 NA NA 0.0008 NA 0.0094
Methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate 0.7528 0.6360 0.8574 2.5170 NA NA 0.0168 NA 0.4568
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate 0.7640 0.7142 0.7174 2.5268 NA NA 0.0215 NA 0.5336
Methyl (3,5-dihydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetate 0.9615 0.8899 0.9833 1.7928 NA NA 0.0129 NA 0.7321
methyl 3,5-ditert-butyl-4-hydroxybenzoate 0.9333 1.1505 0.7909 1.8858 NA NA 0.0561 NA 0.4228
Methyl (3aR,5Z,9E,11aS)-10-methyl-3-methylene-2-oxo-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan-6-carboxylate 2.0694 0.4215 1.7125 0.5432 NA NA 0.0214 NA 0.4854
Methyl 3-hydroxyhexanoate 1.4506 0.2907 1.9207 0.3369 NA NA 1.2150 NA 0.7873
Methyl 5-(hydroxymethyl)-3-pyrrolidinecarboxylate 0.7174 0.5964 0.6546 2.8495 NA NA 0.0182 NA 0.3459
Methyl 9-oxononanoate 1.4445 1.1321 1.2398 0.7944 NA NA 0.1324 NA 0.6461
Methyl alpha-aspartylphenylalaninate 0.6131 0.6424 0.7013 1.8034 NA NA 0.0260 NA 2.4536
Methyl bisnorbiotinyl ketone 1.0833 0.8059 1.0092 1.8084 NA NA 0.0014 NA 0.5849
Methylimidazoleacetic acid 0.8411 0.8371 0.7273 2.2273 NA NA 0.0668 NA 0.6677
Methylone 0.8030 0.7604 0.7688 2.4071 NA NA 0.0023 NA 0.5190
Methyl O-sulfo-L-tyrosinate 0.9388 0.7648 0.9724 2.0114 NA NA 0.0098 NA 0.6153
Methylphenobarbital 0.5690 0.8667 0.4775 2.7590 NA NA 0.0163 NA 0.6394
Methyl tyrosinate 0.3963 0.2906 0.3842 2.8502 NA NA 0.0142 NA 2.1432
methyprylon 0.6069 0.6102 0.7246 2.8043 NA NA 0.0098 NA 0.4980
METIPRANOLOL 0.3348 0.4468 0.3737 2.8317 NA NA 0.0212 NA 2.0050
met-pro 1.0335 0.7711 1.2589 1.7002 NA NA 0.0031 NA 0.4694
Metronidazole 0.6739 0.5768 0.5661 2.8292 NA NA 0.0144 NA 0.6936
Mevalonolactone 0.5014 0.4630 0.6135 3.3399 NA NA 0.0211 NA 0.1433
MFCD00025555 0.6415 0.7031 0.7494 2.5452 NA NA 0.0005 NA 0.7211
MFCD00046108 1.0282 0.8331 0.9723 1.7600 NA NA 0.1950 NA 0.6179
MFCD00048696 0.6615 0.7207 0.9253 2.3565 NA NA 0.2337 NA 0.4384
MFCD00053704 0.9228 0.8722 0.9531 1.9276 NA NA 0.0231 NA 0.6255
MFCD00055957 0.9378 0.6981 1.0715 1.8673 NA NA 0.0094 NA 0.8411
MFCD00056023 0.2418 0.8107 0.3073 3.3406 NA NA 0.0520 NA 0.5472
MFCD00065806 1.1480 2.6800 0.6022 0.2994 NA NA 0.0124 NA 0.5282
MFCD00066435 1.0388 1.4620 1.1632 1.1134 NA NA 0.0606 NA 0.3847
MFCD00130070 0.7597 0.5022 0.7702 2.8258 NA NA 0.0298 NA 0.2547
MFCD00272697 0.8522 0.8037 0.8083 2.2195 NA NA 0.0022 NA 0.6302
MFCD01182773 1.1838 0.7165 1.6408 1.3465 NA NA 0.0236 NA 0.2011
MFCD01318772 0.3804 0.4513 0.4084 3.6133 NA NA 0.0487 NA 0.2444
MFCD02728197 0.8626 0.7701 0.8514 2.2693 NA NA 0.0043 NA 0.4891
MFCD07778083 0.8628 0.5963 1.6183 1.6271 NA NA 0.0191 NA 0.5718
MFCD08277025 1.1534 0.5630 0.9624 2.2157 NA NA 0.0072 NA 0.2039
MFCD10024834 0.6657 0.5941 0.7080 2.7230 NA NA 0.0017 NA 0.6166
MFCD27967839 1.2206 1.5459 1.3361 0.7517 NA NA 0.0362 NA 0.2550
MI5550000 0.3806 0.5749 0.6682 3.0260 NA NA 0.1090 NA 0.5915
miglustat 0.6513 0.5206 0.7260 2.8593 NA NA 0.0043 NA 0.4815
milipertine 2.2157 0.5335 1.3806 0.7376 NA NA 0.0094 NA 0.2556
ML-236C 0.9340 2.9107 0.6295 0.3442 NA NA 0.0813 NA 0.2819
Monobutyl phthalate 0.9435 0.7411 1.1645 1.6004 NA NA 0.3652 NA 0.7355
Monoethyl malonic acid 1.0590 0.9648 1.1670 1.3598 NA NA 0.0449 NA 0.8539
Monomethyl adipate 0.8604 1.0971 0.7807 1.9905 NA NA 0.0111 NA 0.5315
moroxydine 1.2381 1.2300 1.0099 1.1811 NA NA 0.0186 NA 0.6632
Mucronine B 1.4107 0.9280 1.2597 1.0678 NA NA 0.0870 NA 0.5805
Myrmicacin 1.1514 1.0154 0.9297 1.6137 NA NA 0.0189 NA 0.5607
N1-(2-amino-2-oxoethyl)-2-phenoxyacetamide 0.7389 0.7172 0.6078 2.7350 NA NA 0.0301 NA 0.3722
N~1~-(5-Aminopentyl)-N~2~-(1H-indol-3-ylacetyl)-L-aspartamide 0.9983 1.2499 0.7792 1.6423 NA NA 0.0051 NA 0.6556
N(1)-acetylspermidine 0.4851 0.4196 0.5146 3.1831 NA NA 0.0956 NA 0.6997
N-(1H-Indol-3-ylcarbonyl)glycine 0.6918 0.5933 0.7343 2.6726 NA NA 0.0175 NA 0.5985
N-(1H-Pyrrol-2-ylcarbonyl)glycine 1.0465 0.6871 0.9866 1.8042 NA NA 0.0049 NA 0.9460
N-[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-1-carboxamide 1.3632 1.5466 0.8373 1.0171 NA NA 0.0521 NA 0.4195
N-[(1S)-1-Carboxy-2-methylpropyl]-D-glutamic acid 0.4182 0.9473 0.6012 2.8352 NA NA 0.0099 NA 0.3862
N-(2,3,4-Trimethoxybenzoyl)glycine 0.3824 0.5009 0.8893 3.0998 NA NA 0.0343 NA 0.2209
N-[2-(4,6-Dihydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide 0.4552 0.4389 0.4108 3.4718 NA NA 0.1830 NA 0.2637
N-(2,4-Dihydroxy-5-methoxybenzoyl)glycine 1.2275 0.9645 1.1860 1.3040 NA NA 0.0095 NA 0.6266
N-(2,6-Diaminohexanoyl)glutamine 1.5309 2.3532 0.8052 0.0768 NA NA 0.0038 NA 0.4641
N-(2-Acetylphenyl)formamide 0.9860 0.8312 0.8843 1.9709 NA NA 0.0283 NA 0.6268
N~2~-(Carboxymethyl)arginine 0.7673 0.7700 0.6199 2.6438 NA NA 0.0039 NA 0.3942
N2-Dimethylguanosine 0.6665 0.6646 0.7228 2.6792 NA NA 0.0003 NA 0.5336
N-(2-Methoxybenzoyl)glycine 0.6572 0.8580 0.7293 2.4745 NA NA 0.0034 NA 0.5586
N-[(2S)-2-Hydroxypropanoyl]-L-leucine 0.8433 0.7723 0.7836 2.2730 NA NA 0.0289 NA 0.6267
N-[(2S)-2-Hydroxypropanoyl]-L-tryptophan 0.7035 0.6134 0.7989 2.6546 NA NA 0.0107 NA 0.4484
N-[(2S)-2-Hydroxypropanoyl]methionine 0.8585 0.7897 0.7396 2.3555 NA NA 0.0020 NA 0.5114
N(2)-succinyl-L-glutamic acid 1.2134 1.1378 1.1748 0.8855 NA NA 0.0135 NA 1.1633
N2-Succinyl-L-glutamic acid 5-semialdehyde 1.2218 1.2399 1.0600 1.0152 NA NA 0.0099 NA 0.9163
N-{3-[(4-Acetamidobutyl)amino]propyl}acetamide 0.8843 0.7155 0.7542 2.4324 NA NA 0.0022 NA 0.4249
N-(3-acetamidopropyl)pyrrolidin-2-one 0.8606 0.7027 0.6230 2.5349 NA NA 0.1218 NA 0.4358
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)propanamide 1.1234 1.0049 0.8213 1.8836 NA NA 0.0467 NA 0.2869
N-[3-Carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]glutamic acid 0.8651 0.8581 1.1806 1.4911 NA NA 0.0175 NA 1.1928
N-(3-Carboxypropanoyl)-5-hydroxynorvaline 1.0176 0.8165 0.7773 2.1020 NA NA 0.0071 NA 0.5661
N-(3-Carboxypropyl)glutamine 1.1510 0.8008 0.6216 2.2711 NA NA 0.0009 NA 0.3101
N-[(3E)-3-Nonenoyl]glycine 0.6237 0.9908 0.6710 2.4059 NA NA 0.0235 NA 0.5938
N-[(3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-yl)carbamoyl]-4-methylbenzenesulfonamide 0.8990 0.5859 0.8674 2.4342 NA NA 0.0258 NA 0.4012
N-(3-Hydroxy-4-methoxybenzoyl)glycine 0.5010 0.4921 0.5536 3.0313 NA NA 0.0523 NA 0.7918
N-(3-Hydroxyhexanoyl)glycine 0.9137 1.0665 0.9831 1.6790 NA NA 0.0115 NA 0.7038
N-(3-Methoxybenzoyl)glycine 0.7783 0.6378 0.7340 2.6468 NA NA 0.0094 NA 0.3968
N3,N4-Dimethyl-L-arginine 0.7234 0.6263 0.8914 2.3514 NA NA 0.0010 NA 0.8141
N-[(3S,3aS,8S,9S,9aS,9bS)-3,5a,9-Trimethyl-2-oxododecahydronaphtho[1,2-b]furan-8-yl]acetamide 0.6273 0.7451 0.6320 2.7857 NA NA 0.0217 NA 0.3981
N4-Acetylcytidine 0.6109 0.6077 0.7157 2.7934 NA NA 0.0004 NA 0.5441
N-(4-Aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)-2-oxiranecarboxamide 0.5899 0.5852 0.6426 2.9473 NA NA 0.0050 NA 0.4650
N-4-hydroxyphenylacetylglutamic acid 0.8091 0.8191 0.7919 2.2741 NA NA 0.0038 NA 0.6078
N-(4-Methoxybenzyl)-3-{[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]methyl}-3-oxetanamine 0.9952 0.6204 1.0747 2.0798 NA NA 0.0018 NA 0.4581
N-(4-Methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)butanamide 0.1550 0.2978 0.2299 4.1934 NA NA 0.0063 NA 0.2414
N-(4-Oxobutyl)-L-glutamine 0.6152 0.4627 0.7136 2.9594 NA NA 0.1275 NA 0.3707
N5-(4-chlorobenzoyl)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide 0.5048 0.5106 0.5545 0.4483 NA NA 0.8979 NA 5.0656
N-[(5E)-2-Hydroxy-5-octenoyl]glycine 0.8265 0.5643 0.6859 2.6810 NA NA 0.0165 NA 0.4679
N-[(5E)-5-Nonenoyl]glycine 0.4814 0.5778 0.4021 3.2726 NA NA 0.0231 NA 0.5089
N-[(5-Hydroxy-1H-indol-3-yl)acetyl]glycine 0.3374 0.8329 0.3912 3.1222 NA NA 0.0088 NA 0.6236
N-[(5S)-5-Amino-5-carboxypentanoyl]cysteinyl-D-valine 0.7460 0.5863 0.7696 2.6060 NA NA 0.0054 NA 0.5789
N6-(2-(1H-imidazol-4-yl)ethyl)lysine 1.7730 1.1347 1.1912 0.7077 NA NA 0.0314 NA 0.3557
N~6~-Acetyl-5-hydroxylysine 0.7284 1.0336 0.6228 2.5263 NA NA 0.0111 NA 0.1669
N6-Dimethyladenosine 0.9105 0.8288 0.9438 2.0305 NA NA 0.0087 NA 0.5641
N6-Me-Adenosine 0.8220 0.6757 0.7726 2.4258 NA NA 0.0003 NA 0.6076
N~6~,N~6~-Dimethyllysine 0.6353 0.6120 0.6213 2.9170 NA NA 0.0244 NA 0.4046
N6-threonylcarbamoyladenosine 0.7562 0.7227 0.7573 2.4696 NA NA 0.0003 NA 0.5881
N8-Acetylspermidine 0.8242 0.6500 0.8706 2.2036 NA NA 0.0003 NA 0.9031
Na-{[(2R)-1-(4-morpholinylcarbonyl)-2-piperazinyl]carbonyl}-D-tryptophanamide 0.4621 0.4834 0.5729 2.9553 NA NA 0.2858 NA 0.7669
N-Acetyl-5-aminosalicylic acid 1.0798 0.8272 1.0372 1.7494 NA NA 0.0023 NA 0.6105
N-Acetyl-6-oxo-L-norleucine 1.0182 0.9655 1.0822 1.2898 NA NA 0.0037 NA 1.2847
N-acetyl-9-O-acetylneuraminic acid 0.8676 1.3249 0.8621 1.3359 NA NA 0.0124 NA 1.2068
N-Acetyl-ala-ala-ala-methylester 1.0706 1.2204 0.9981 1.4026 NA NA 0.0030 NA 0.6135
N-Acetyl-D-quinovosamine 0.9680 0.8104 1.1698 1.6191 NA NA 0.0092 NA 0.8564
N-Acetylhistamine 0.8900 0.6955 0.9640 2.1119 NA NA 0.0013 NA 0.6759
N-Acetylimidoquinone 0.7228 0.6238 0.8410 2.3831 NA NA 0.0027 NA 0.8559
N-Acetyl-L-aspartic acid 1.1276 1.1853 1.1962 0.9891 NA NA 0.0450 NA 0.9586
N-Acetyl-L-carnosine 0.7757 0.6509 0.8246 2.3671 NA NA 0.0010 NA 0.7622
N-Acetyl-L-cysteine 0.7764 0.5213 0.8669 2.5948 NA NA 0.0150 NA 0.4663
N-Acetylleucylleucine 0.6040 0.5252 0.5344 3.1048 NA NA 0.0051 NA 0.4582
N-Acetyl-L-glutamic acid 1.1471 1.0497 1.1920 0.9715 NA NA 0.0054 NA 1.2742
N-Acetyl-L-histidine 0.9447 0.9932 1.0721 1.5021 NA NA 0.0024 NA 0.9733
N-acetyl-LL-2,6-diaminopimelic acid 1.1939 0.9416 1.3344 0.8954 NA NA 0.0016 NA 1.2678
N-Acetyl-L-leucine 0.8437 0.7645 0.8167 2.3065 NA NA 0.0010 NA 0.5362
N-Acetyl-L-phenylalanine 0.6598 0.6642 0.5686 2.8076 NA NA 0.0462 NA 0.5534
N-Acetyl-L-tyrosine 0.9069 0.8433 0.9530 1.9678 NA NA 0.0241 NA 0.6338
N-acetyl-N-hydroxy-L-ornithine 0.9386 1.5960 0.7312 1.3441 NA NA 0.0014 NA 0.7789
N-Acetylnorvaline 0.6446 0.5076 0.7600 2.8133 NA NA 0.0022 NA 0.5467
N-Acetyl-S-2-hydroxyethyl-L-cysteine 0.7513 0.8100 1.0351 2.0784 NA NA 0.0013 NA 0.6493
N-Acetylserotonin 0.7213 0.6362 0.8015 2.0195 NA NA 0.0224 NA 1.6205
N-Acetyl-serotonin glucuronide 0.8048 0.8113 0.7500 2.3818 NA NA 0.0009 NA 0.5036
N-Acetyl-Trp-OH 0.9353 0.9303 0.8652 1.9310 NA NA 0.0141 NA 0.6621
N-Acetyltyramine 0.4771 0.2904 0.3984 3.5141 NA NA 0.0013 NA 0.6388
N-Acetylvaline 0.7654 0.6171 0.8652 2.4666 NA NA 0.0015 NA 0.5700
N-Acetylvanilalanine 0.8202 0.7301 0.8031 2.3513 NA NA 0.0082 NA 0.5825
N-adenylyl-L-phenylalanine 0.7501 0.8074 0.7081 2.4802 NA NA 0.0160 NA 0.4925
Nadolol 0.5171 0.6308 0.5565 3.0576 NA NA 0.0010 NA 0.4750
Naltrexone 0.5360 0.3962 1.0407 2.7795 NA NA 0.1040 NA 0.3913
N-Amidino-L-glutamate 0.9948 0.9367 1.0204 1.4459 NA NA 0.0080 NA 1.1963
n-Amylbenzene 1.2635 1.2692 0.8974 1.2663 NA NA 0.0393 NA 0.5678
Nandrolone 0.6612 0.7273 0.7026 2.6345 NA NA 0.0931 NA 0.4557
napropamide-M 0.8989 0.8221 0.8550 2.1789 NA NA 0.0138 NA 0.4765
Naringenin 1.1000 2.2782 0.6683 0.7099 NA NA 0.0660 NA 0.4211
N-(Carboxyacetyl)phenylalanine 0.6294 0.6124 0.7794 2.6826 NA NA 0.0015 NA 0.5906
N-(Carboxymethyl)norleucine 0.9082 0.7328 0.9541 2.1533 NA NA 0.0055 NA 0.4977
Ne-Acetyllysine 0.6119 0.5336 0.8275 2.7365 NA NA 0.0049 NA 0.5761
nequinate 1.0193 0.7769 0.9827 1.9026 NA NA 0.0066 NA 0.6305
N-glycoloyl-D-mannosaminolactone 0.4493 0.4458 0.4954 3.3531 NA NA 0.0019 NA 0.5111
N-Glycolylneuraminic acid 0.6926 0.6875 0.7135 2.6021 NA NA 0.0015 NA 0.6074
n-heptanoic acid 0.8957 0.7179 0.7035 2.3714 NA NA 0.1757 NA 0.4475
n-Hexanamide 0.9417 0.8478 0.8748 1.9959 NA NA 0.0057 NA 0.6741
N-Hexanoyl-1-(2,3,4,5,6-pentahydroxycyclohexyl)tryptophan 0.4957 0.4492 0.5142 3.3045 NA NA 0.0186 NA 0.4543
N-Hydroxy-8-(methylsulfanyl)octanethioamide 0.4295 0.3662 0.4901 3.5585 NA NA 0.0051 NA 0.3064
NI3400000 1.0104 0.7248 0.7572 2.1331 NA NA 0.0261 NA 0.7227
nicotianamine 0.6880 0.6204 0.7080 2.6494 NA NA 0.0029 NA 0.6655
Nicotinamide 0.7911 0.6274 0.9131 1.6703 NA NA 0.0104 NA 1.9857
Nicotinic acid 0.9201 0.9946 1.5394 1.1174 NA NA 0.0047 NA 0.8522
Nicotinuric acid 0.7845 0.8257 0.7252 2.3941 NA NA 0.0005 NA 0.5405
N-(indol-3-ylacetyl)glutamine 0.6317 0.8119 0.5315 2.7606 NA NA 0.0039 NA 0.5246
Nitrendipine 0.7681 0.8258 0.7912 2.2196 NA NA 0.0152 NA 0.7753
nitrilotriacetic acid 1.3737 0.9692 1.4663 0.5527 NA NA 0.0089 NA 1.2675
Nitrosoguvacoline 1.3827 0.7942 1.1110 1.4647 NA NA 0.0450 NA 0.4498
NJ5000000 0.2222 0.2772 0.2316 3.7539 NA NA 0.0102 NA 1.0199
NL8513000 2.2086 0.1319 2.3790 0.1822 NA NA 0.0553 NA 0.1413
N-Methylcaprolactam 1.4397 0.5053 1.6873 0.3453 NA NA 0.6136 NA 1.4313
N-Methylglutamine 0.5017 0.4709 0.5494 2.9963 NA NA 0.0193 NA 0.9440
N-Methylhexanamide 1.1343 1.6392 0.7316 1.3377 NA NA 0.0051 NA 0.3094
N-Methylhistamine 1.1012 0.7078 1.1438 1.4863 NA NA 0.0141 NA 1.1077
N-Methylmescaline 0.3823 0.3848 0.4805 3.5193 NA NA 0.0289 NA 0.4374
N-Methylpyrrolidone 0.1942 0.1941 0.3587 3.8882 NA NA 0.0455 NA 0.6842
N,N-Bis(2-hydroxyethyl)dodecanamide 0.6937 0.5523 0.6367 2.8857 NA NA 0.0245 NA 0.4385
N,N^-Di(2,3-butadien-1-yl)-1,4-butanediamine 0.8919 0.7657 0.7177 2.5073 NA NA 0.0058 NA 0.2293
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxide 1.2291 2.3286 0.6371 0.6506 NA NA 0.0277 NA 0.2814
N,N-Diethylethanolamine 1.1361 0.9917 1.2370 1.2999 NA NA 0.0010 NA 0.6697
N,N^-Diethylthiourea 0.8837 0.4383 2.5294 1.0760 NA NA 0.0015 NA 0.1438
N,N-Diisopropylethylamine (DIPEA) 1.4341 1.5600 1.4149 0.1986 NA NA 0.0265 NA 0.7583
N,N-dimethylarginine 0.9841 0.7394 0.8371 2.1312 NA NA 0.0349 NA 0.5814
N,N-Dimethylglycine 1.2948 1.2084 1.0958 0.6173 NA NA 0.0328 NA 1.5344
N-Nonanoylglycine 1.1882 0.9384 1.4458 0.7858 NA NA 0.3932 NA 0.8902
Nopaline 0.5597 0.4579 0.2629 3.4399 NA NA 0.0095 NA 0.5497
noradrenaline 0.7833 0.5736 0.7886 2.5753 NA NA 0.0702 NA 0.4881
Nordefrin 0.6728 0.7254 0.6736 2.6047 NA NA 0.0165 NA 0.6304
norketamine 0.1707 0.3399 0.7857 3.5131 NA NA 0.0004 NA 0.3807
NP-000124 0.8206 0.7091 0.9771 2.2398 NA NA 0.0275 NA 0.4794
NP-001346 0.6642 0.5379 0.7203 2.7468 NA NA 0.0006 NA 0.6609
NP-001445 1.4222 1.8316 0.7919 0.7699 NA NA 0.0692 NA 0.2996
NP-001501 0.5534 0.8219 0.5537 2.8055 NA NA 0.0159 NA 0.5151
NP-002854 0.8945 0.8444 0.9872 1.4472 NA NA 0.6715 NA 0.9820
NP-002855 1.0147 0.9869 1.3734 0.7739 NA NA 0.4348 NA 1.2674
NP-003399 1.6055 0.8398 1.2121 1.0722 NA NA 0.0055 NA 0.5351
NP-003459 1.2489 0.9233 1.6630 0.6239 NA NA 0.4846 NA 0.5973
NP-003672 1.6568 1.2607 0.8074 0.8322 NA NA 0.0053 NA 0.8806
NP-004036 0.9950 1.1819 0.7598 1.8093 NA NA 0.0354 NA 0.4727
NP-004038 1.6114 1.5531 0.9953 0.5471 NA NA 0.1220 NA 0.4643
NP-005397 1.3739 1.7538 1.0076 0.6512 NA NA 0.0778 NA 0.3491
NP-005519 1.2928 0.6284 1.0988 1.7856 NA NA 0.0793 NA 0.3095
NP-005982 1.0925 1.3566 1.0338 1.2202 NA NA 0.0098 NA 0.5840
NP-006656 1.0766 0.8496 0.5892 2.2317 NA NA 0.0569 NA 0.4490
NP-006862 1.5600 1.6514 0.9898 0.3179 NA NA 0.0124 NA 0.9494
NP-007065 1.0828 0.7906 0.8428 1.7565 NA NA 0.4047 NA 0.6500
NP-008095 1.2960 0.7048 1.7646 0.4065 NA NA 0.5641 NA 1.0921
NP-008952 0.9073 0.7383 0.7944 2.2032 NA NA 0.1258 NA 0.5877
NP-008993 1.3861 0.5530 1.9294 0.5509 NA NA 0.5050 NA 0.6563
NP-011220 1.0187 1.0291 1.0123 1.6589 NA NA 0.0068 NA 0.5550
NP-011223 1.1070 1.0529 0.8832 1.6561 NA NA 0.0456 NA 0.5563
NP-011878 0.8802 0.9634 0.9456 1.8530 NA NA 0.0846 NA 0.6311
NP-013210 0.7124 0.6996 0.7497 2.6240 NA NA 0.0226 NA 0.4058
NP-013538 0.9878 0.8807 1.1579 1.1154 NA NA 0.0742 NA 1.6421
NP-013663 1.2331 1.3050 0.9453 1.2514 NA NA 0.0106 NA 0.5198
NP-014175 1.6157 1.2619 1.3220 0.2984 NA NA 0.1044 NA 0.8995
NP-014287 0.5783 0.1927 0.7230 2.8274 NA NA 0.0763 NA 1.2808
NP-016101 1.0403 1.6161 0.9430 1.0999 NA NA 0.0039 NA 0.5974
NP-016455 0.8867 0.6965 1.1004 1.9770 NA NA 0.0100 NA 0.6687
NP-016714 0.9982 0.8069 1.3122 1.6297 NA NA 0.0272 NA 0.4791
NP-017061 0.7520 1.8747 0.6231 1.5726 NA NA 0.0374 NA 0.3178
NP-017379 0.4554 0.9006 1.3524 2.1316 NA NA 0.0529 NA 0.2671
NP-018348 0.2118 0.1904 0.2192 4.2315 NA NA 0.0435 NA 0.2507
NP-018661 1.5177 1.1110 1.0857 1.0383 NA NA 0.0137 NA 0.4810
NP-019360 0.9329 0.8463 1.0281 1.8629 NA NA 0.0577 NA 0.6018
NP-019374 1.3738 1.1077 1.1745 0.9377 NA NA 0.0069 NA 0.8056
NP-019722 0.9395 1.2050 0.9690 1.3613 NA NA 0.0123 NA 1.0381
NP-019811 0.7830 0.6796 0.9047 2.3663 NA NA 0.0188 NA 0.5142
NP-020014 0.8415 0.7260 1.0004 2.0825 NA NA 0.0152 NA 0.6839
NP-020082 0.9496 0.7890 1.0955 1.7971 NA NA 0.0253 NA 0.7123
NP-020155 0.8128 0.6186 0.8528 2.6105 NA NA 0.0174 NA 0.1931
NP-020214 1.4588 0.4528 1.5223 0.6614 NA NA 0.5727 NA 1.2367
NP-020515 1.2786 0.7432 1.5514 1.0844 NA NA 0.2271 NA 0.4575
NP-020632 0.3080 0.3129 0.3992 3.6552 NA NA 0.1457 NA 0.5038
NP-021018 0.6971 0.6560 0.5809 2.7540 NA NA 0.1293 NA 0.4946
NP-021844 1.4389 1.4515 0.5498 1.2632 NA NA 0.1498 NA 0.4433
NP-022531 1.0408 1.4289 1.0120 1.2221 NA NA 0.0132 NA 0.5792
N-Pentacosanoylglycine 0.0936 0.0976 0.0972 0.0946 NA NA 0.1066 NA 9.1274
N-pentylpantothenamide 1.2262 0.8289 1.1406 1.6582 NA NA 0.0327 NA 0.2595
N-Phenylacetylglutamic acid 0.9416 0.9011 0.9093 1.9379 NA NA 0.0027 NA 0.6174
N-Phenylacetylglutamine 0.5421 0.6033 0.5594 2.9611 NA NA 0.0032 NA 0.6649
N-Phenyl-beta-D-glucopyranosylamine 0.9263 0.9244 1.0116 1.8851 NA NA 0.0095 NA 0.4959
N-Propanoylimidazole 0.7749 0.5862 0.7024 2.6012 NA NA 0.1320 NA 0.5386
N-Propionylmethionine 0.8439 0.8026 0.7743 2.3434 NA NA 0.0124 NA 0.4593
n-Ribosylhistidine 0.9343 0.9948 0.9567 1.5663 NA NA 0.0092 NA 1.0868
NS1800000 0.8402 1.1770 0.4812 2.3608 NA NA 0.0443 NA 0.2373
N-Stearoyltyrosine 0.0646 0.0511 0.0524 0.0806 NA NA 0.0222 NA 9.4804
N-Sulfanilyl-3,4-xylamide 1.0093 0.7917 1.4043 1.5533 NA NA 0.0732 NA 0.4095
N(tau)-Methyl-L-histidine 0.4866 0.4331 0.5369 3.3676 NA NA 0.0022 NA 0.3493
N-(tert-Butoxycarbonyl)-L-leucine 0.3535 0.4212 0.4472 3.4642 NA NA 0.0002 NA 0.6277
nylon cyclic dimer 1.4494 1.3923 0.4670 1.1832 NA NA 0.4116 NA 0.6047
Obliquine 1.3241 1.0210 0.7235 1.3471 NA NA 0.7720 NA 0.3966
octadiene 1.1035 0.8451 1.2159 0.6284 NA NA 0.9801 NA 1.4344
ophthalmic acid 1.0495 0.7115 0.7445 2.1304 NA NA 0.0432 NA 0.6851
ornithinoalanine 0.6022 0.5721 0.7126 2.8413 NA NA 0.0009 NA 0.5427
Osthol 0.2622 0.6324 0.5227 3.1451 NA NA 0.0117 NA 0.8636
ostruthin 1.3360 2.1046 1.0608 0.2515 NA NA 0.0193 NA 0.4750
Otonecine 0.6332 0.6940 0.7961 2.5201 NA NA 0.0009 NA 0.7122
Oxaceprol 0.4744 0.5196 0.4532 3.2485 NA NA 0.0211 NA 0.5875
Oxalosuccinic acid 1.6092 1.1324 1.5729 0.4086 NA NA 0.0039 NA 0.5497
oxamniquine 1.0587 0.8654 0.8014 2.1007 NA NA 0.0032 NA 0.3446
Oxepanone 0.8901 0.8413 0.9260 2.0210 NA NA 0.0226 NA 0.6207
Oxindole 0.4754 0.5840 0.4195 2.8413 NA NA 0.1510 NA 1.2086
Oxohongdenafil 0.7181 0.6074 1.0670 2.1976 NA NA 0.2013 NA 0.6185
Palmitoleic acid 1.2585 0.5693 1.6240 0.5343 NA NA 0.7011 NA 1.3269
Panthenol 1.2129 0.6554 1.1236 1.5745 NA NA 0.2614 NA 0.6056
Panthenyl ethyl ether 1.1561 0.8251 1.7327 1.2790 NA NA 0.0032 NA 0.0111
Paprazine 0.7152 0.6803 0.7860 2.4986 NA NA 0.0173 NA 0.6228
Paracetamol 0.8659 0.7855 0.7132 2.2768 NA NA 0.0093 NA 0.7079
p-Benzoquinone, methoxy 1.3399 1.0403 1.1594 1.1654 NA NA 0.0435 NA 0.5466
PEG-4 1.0133 0.6556 0.9240 1.4210 NA NA 0.4599 NA 1.5125
PEG n10 0.4984 0.4245 0.6215 3.1022 NA NA 0.1754 NA 0.5314
PEG n11 0.5481 0.4729 0.6292 2.9666 NA NA 0.2258 NA 0.5405
PEG n12 0.7626 0.6074 0.7737 2.4164 NA NA 0.2136 NA 0.6661
PEG n13 0.6294 0.5328 0.6416 2.7346 NA NA 0.2775 NA 0.6456
PEG n6 0.9459 0.5312 0.7987 2.2489 NA NA 0.2270 NA 0.7234
PEG n7 0.6980 0.5135 0.7820 2.5938 NA NA 0.1829 NA 0.6424
PEG n8 0.6434 0.5241 0.8345 2.6210 NA NA 0.1594 NA 0.5948
Pelubiprofen 0.8775 0.7938 1.0416 2.0668 NA NA 0.0447 NA 0.3960
PENICILLIC ACID 0.8080 0.7578 0.8891 2.2393 NA NA 0.0407 NA 0.5709
pentabamate 0.8258 0.8981 1.4492 1.4092 NA NA 0.0081 NA 0.8272
Pentifylline 0.5541 0.4385 0.6310 3.1206 NA NA 0.0126 NA 0.4991
pentobarbital 0.7867 0.6873 0.9003 2.3186 NA NA 0.0257 NA 0.5885
pentoxyl 1.0502 1.0012 1.0922 1.3567 NA NA 0.0093 NA 0.9899
Perazine 1.9603 1.3795 0.9532 0.2299 NA NA 0.6943 NA 0.2599
perlolyrine 0.9682 0.9677 1.0221 1.7484 NA NA 0.0042 NA 0.5831
phe-asn 0.8996 0.8379 1.0285 1.6950 NA NA 0.0121 NA 1.0662
phe-asp 0.9110 0.9544 1.1107 1.6066 NA NA 0.0030 NA 0.8316
phe-cys 0.8795 0.6288 0.9475 2.2014 NA NA 0.0123 NA 0.6734
phe-lys 1.1368 0.9153 0.8771 1.8483 NA NA 0.0006 NA 0.4445
phenacemide 0.4091 0.1981 0.3580 3.6915 NA NA 0.0031 NA 0.6837
Phenethylamine 0.3386 1.5669 0.3132 2.6743 NA NA 0.0012 NA 0.2129
Pheneturide 0.6491 0.5321 0.8033 2.7384 NA NA 0.0133 NA 0.5410
Phenothrin 1.6190 1.2318 1.0452 0.8358 NA NA 0.0384 NA 0.4980
Phenylacetylglycine 0.6757 0.6983 0.7342 2.5092 NA NA 0.0003 NA 0.7649
PHENYLBUTYRIC ACID 0.8883 0.6517 0.9095 2.1600 NA NA 0.1048 NA 0.6761
Phenylisocyanate 0.8172 0.6567 0.7575 2.4883 NA NA 0.0006 NA 0.5601
phenylpropiolic acid 0.6642 0.8594 1.2000 0.3335 NA NA 1.0080 NA 2.8778
Phenytoin 0.3782 1.7267 0.4684 2.4105 NA NA 0.0013 NA 0.0311
Phosphoric acid 0.6367 0.6357 0.7355 1.4607 NA NA 0.1103 NA 2.9525
Phthaldialdehyde 1.3041 1.1001 1.2084 0.7348 NA NA 0.6005 NA 0.7048
Phthalic acid 0.8436 0.9359 0.8745 1.1639 NA NA 0.0327 NA 2.3314
p-Hydroxybenzalacetone 0.7930 0.6775 0.9627 2.3116 NA NA 0.0368 NA 0.4736
Phytosphingosine 0.1573 0.1021 0.0570 0.3759 NA NA 0.0683 NA 8.5470
Piceid 0.3422 0.5360 0.9465 2.9078 NA NA 0.0813 NA 0.4535
Picolinamide 0.5892 0.3546 0.8312 2.8356 NA NA 0.0378 NA 0.7412
Picolinic acid 0.8075 0.8376 0.7343 2.3359 NA NA 0.0366 NA 0.5327
pilocarpidine 0.9702 0.9477 1.1468 0.6868 NA NA 0.5080 NA 1.9889
Pinocembrin 1.8269 0.3859 0.6387 1.8786 NA NA 0.0023 NA 0.5374
Pipecolic acid 0.7214 0.7721 0.8009 2.3224 NA NA 0.0012 NA 0.7653
Piperidione 0.5917 0.5238 0.7783 2.8661 NA NA 0.0284 NA 0.4519
Piperonylonitrile 0.1358 0.2612 0.1971 3.9825 NA NA 0.1502 NA 0.6964
Piracetam 0.8246 0.7029 0.8918 2.1070 NA NA 0.0177 NA 0.9296
Pivagabine 0.9695 0.9023 1.1421 1.1621 NA NA 0.7198 NA 0.9285
PIVOPRIL 0.5773 0.6060 0.5855 2.9859 NA NA 0.0250 NA 0.4656
Plantamajoside 0.9752 0.8433 0.9372 1.9298 NA NA 0.0072 NA 0.6217
Pleuromutilin 0.1428 0.1368 0.3708 3.4962 NA NA 0.0892 NA 1.6175
PLH 1.5428 1.0152 1.3639 0.8704 NA NA 0.0133 NA 0.4022
porfiromycin 1.0472 0.8568 0.7937 2.0313 NA NA 0.0125 NA 0.5293
Portulacaxanthin III 1.0221 0.9735 1.1195 1.5546 NA NA 0.0009 NA 0.6597
PPG n4 0.8320 0.8084 0.8308 1.7654 NA NA 0.4576 NA 1.0692
PPK 1.5070 1.0367 1.9065 0.3989 NA NA 0.0164 NA 0.2855
Pramiracetam 0.7225 2.3201 0.8409 0.9678 NA NA 0.0148 NA 0.2825
Pregabalin 0.8738 1.2657 0.4315 2.1933 NA NA 0.0157 NA 0.4557
Prenisteine 1.0069 0.8782 0.9618 1.8493 NA NA 0.0404 NA 0.5673
pretyrosine 0.9146 0.9450 0.8437 1.8220 NA NA 0.0102 NA 0.9391
pro-asn 0.7225 0.6983 0.8502 2.3824 NA NA 0.0118 NA 0.6813
Proclavaminic acid 1.0613 1.0591 1.2358 1.2086 NA NA 0.0087 NA 0.8615
pro-gln 0.8790 0.9886 1.2041 1.4052 NA NA 0.0087 NA 1.0374
Pro-Hyp 0.9946 0.9592 1.0787 1.3253 NA NA 0.0023 NA 1.2819
Prolylglycine 0.9644 0.9350 1.1863 1.4169 NA NA 0.0016 NA 0.9931
Prolylleucine 1.0778 1.2679 1.1254 0.9848 NA NA 0.0007 NA 1.0876
pro-phe 0.7916 0.7725 0.7623 2.3458 NA NA 0.0003 NA 0.6552
Pro-Pro 0.7046 0.5142 0.7663 2.7608 NA NA 0.0010 NA 0.5074
Propylparaben 0.8815 0.8230 0.9260 2.1091 NA NA 0.0722 NA 0.4488
pro-trp 0.6901 0.6455 0.6457 2.8030 NA NA 0.0079 NA 0.4233
Pro-tyr 0.6323 0.5995 0.7075 2.8211 NA NA 0.0001 NA 0.4793
Proxyphylline 0.4806 0.2100 0.4976 3.5009 NA NA 0.0079 NA 0.6137
Prunin 1.2852 2.7067 0.6203 0.1632 NA NA 0.0167 NA 0.4325
Pseudoconhydrine 1.6416 1.5398 0.9444 0.6417 NA NA 0.0678 NA 0.3971
Purinol 0.8644 0.7370 0.9905 2.1596 NA NA 0.0064 NA 0.4906
Putrescine 1.1597 1.0702 1.0501 1.0640 NA NA 0.6072 NA 0.7050
Pyridoxal 0.4881 0.9775 0.7693 2.2661 NA NA 0.0114 NA 0.9867
PYRIDOXAMINE 0.9949 0.7875 0.8667 2.1044 NA NA 0.0621 NA 0.4309
Pyridoxine 1.0023 0.8874 0.9267 1.8998 NA NA 0.0029 NA 0.5648
Pyroglutamic acid 0.8093 0.7788 0.7891 2.2737 NA NA 0.0406 NA 0.6576
pyroglutamine 1.0494 1.5382 1.1387 0.6916 NA NA 0.0783 NA 1.0860
pyroglutamylglycine 0.9637 0.6336 0.8718 2.1329 NA NA 0.0044 NA 0.7917
Pyrrole-2-carboxylic acid 0.9779 0.8485 1.0356 1.7603 NA NA 0.0186 NA 0.7367
QLH 0.3008 0.4915 0.2086 3.7538 NA NA 0.0162 NA 0.4744
Quinaprilat 0.7855 0.6285 0.6857 2.6426 NA NA 0.0323 NA 0.4828
quinbolone 0.3991 0.1693 0.4520 3.6602 NA NA 0.0186 NA 0.6200
Quinolacetic acid 1.1392 1.3534 1.3444 0.8914 NA NA 0.0680 NA 0.4754
Quinolinic acid 0.8442 0.9288 0.9712 1.5643 NA NA 0.0064 NA 1.3765
QV1MVO1R 0.6977 0.7348 0.7035 2.4975 NA NA 0.0005 NA 0.7324
Resacetophenone 0.7104 0.6457 0.7205 2.6656 NA NA 0.1186 NA 0.3969
Resorcinol diglycidyl ether 1.2588 0.4968 1.3748 1.6323 NA NA 0.0468 NA 0.4279
RG5927903 0.4077 0.4049 0.3466 3.3500 NA NA 0.1097 NA 0.8717
RG7900000 0.8972 0.5543 1.0251 0.5356 NA NA 0.5364 NA 3.4391
RI2735000 1.4051 1.6103 0.9766 0.5822 NA NA 0.4516 NA 0.4001
(+)-Riboflavin 1.3359 0.6555 1.4933 1.0025 NA NA 0.0020 NA 1.0238
riboprine 0.5485 0.3832 0.4905 3.3618 NA NA 0.1280 NA 0.3040
Rilmenidine 0.9570 0.8070 0.7953 2.2528 NA NA 0.0287 NA 0.3472
Ritodrine 0.8064 0.9815 1.0483 1.8720 NA NA 0.0668 NA 0.5169
(R)-(+)-Kavain 0.9700 0.5534 1.4865 1.7102 NA NA 0.0032 NA 0.5565
RLK 0.6595 0.4264 0.7373 2.8403 NA NA 0.0101 NA 0.6629
Ro 20-1724 0.6978 0.7529 0.7418 2.1791 NA NA 0.0094 NA 1.2475
(R)-Salsolinol 0.7276 0.6901 0.7318 2.1174 NA NA 0.0042 NA 1.4620
R-Soterenol 0.4083 0.5593 0.4023 3.4023 NA NA 0.0172 NA 0.4386
S-3-oxodecanoyl cysteamine 0.5582 0.5328 0.5750 3.1294 NA NA 0.0072 NA 0.4018
S-Adenosylhomocysteine 0.0549 0.0570 0.0603 0.1506 NA NA 0.0127 NA 9.3416
Sakuranetin 0.6797 1.8573 0.5774 1.6126 NA NA 0.0172 NA 0.5287
Salbutamol 0.5680 0.5644 0.5655 3.1488 NA NA 0.0540 NA 0.2524
Salicylaldoxime 0.8673 1.1428 0.9541 1.4895 NA NA 0.0157 NA 1.0769
Salicylic acid 0.9905 0.8985 0.9644 1.8563 NA NA 0.0121 NA 0.5685
(-)-salinosporamide A 0.1950 0.2118 0.3860 4.0490 NA NA 0.0569 NA 0.2595
(+)-Saxitoxin 1.0488 1.0413 0.8924 1.6850 NA NA 0.0082 NA 0.6567
S-Benzyl-D-cysteine 0.6677 0.6219 0.7344 2.7174 NA NA 0.0118 NA 0.5054
Sebacic acid 1.0696 0.9840 1.1059 1.5513 NA NA 0.0774 NA 0.5011
SECONAL 0.8116 0.8765 0.8188 2.2271 NA NA 0.0018 NA 0.5302
Sedanolide 1.2761 1.1090 1.0677 1.1797 NA NA 0.1385 NA 0.5965
Senkyunolide A 0.8637 0.8082 0.9063 2.1900 NA NA 0.0978 NA 0.3660
senkyunolide B 0.9235 0.9962 0.6784 2.0985 NA NA 0.0294 NA 0.5773
Sepiapterin 0.5987 0.3795 0.8523 2.8879 NA NA 0.0025 NA 0.5608
(S)-Equol 0.2868 0.3419 0.3603 3.6788 NA NA 0.0402 NA 0.6242
ser-gln 0.9778 0.7127 1.1471 1.8298 NA NA 0.0260 NA 0.6393
Serotonin 0.5791 0.4609 0.5155 3.2576 NA NA 0.0103 NA 0.3635
ser-trp 0.8746 0.9749 0.9104 1.1162 NA NA 0.0129 NA 2.2350
Seryl-4-hydroxyproline 0.8254 0.7277 1.0284 1.9365 NA NA 0.0091 NA 0.9551
Seryllysine 0.7827 0.7559 0.7826 2.4436 NA NA 0.0021 NA 0.4682
(-)-Shikimic acid 1.2537 1.2120 1.3471 0.7541 NA NA 0.0586 NA 0.8077
Shogaol 1.1997 2.0598 0.7882 0.7143 NA NA 0.0127 NA 0.4633
S-methyl D-thioglycerate 0.7979 0.8181 0.8211 1.8401 NA NA 0.7458 NA 0.6997
S-methylglutathione 0.3354 0.2436 0.2811 0.7195 NA NA 0.0586 NA 6.7822
Sodium [dodecanoyl(methyl)amino]acetate 0.3845 0.5424 1.8177 0.8850 NA NA 1.8562 NA 0.8846
SOLERONE 0.4938 0.5548 0.8091 2.7400 NA NA 0.1225 NA 0.6823
Sorbaldehyde 1.5236 1.4095 0.8846 0.7479 NA NA 0.3147 NA 0.5541
Sorbic acid 0.6402 0.9205 1.0782 1.7889 NA NA 0.0436 NA 1.1007
Spermic acid 1.3273 1.9091 1.0762 0.2750 NA NA 0.0105 NA 0.8144
spermidine 0.8064 1.0674 0.6361 2.3959 NA NA 0.0079 NA 0.1803
sphinganine 0.1512 0.1753 0.1355 0.3384 NA NA 0.1918 NA 8.2073
spinacine 1.2684 1.1082 1.1791 1.0894 NA NA 0.0324 NA 0.6773
ß,ß-Dimethyl-?-methylene-?-butyrolactone 0.7590 0.7588 0.7796 2.3511 NA NA 0.0360 NA 0.6668
Stearidonic acid 0.6483 0.3131 0.6746 2.8490 NA NA 0.1817 NA 0.8484
Streptamine 0.7514 0.6485 0.7535 2.5503 NA NA 0.0406 NA 0.5522
Styrene 1.5207 0.8496 1.2914 0.8325 NA NA 0.2666 NA 0.7448
Suberic acid 1.1568 1.1067 0.9623 1.3115 NA NA 0.2407 NA 0.6849
Succinic anhydride 1.4739 1.0035 1.1650 0.5181 NA NA 0.0886 NA 1.5902
Succinylacetone 0.9484 0.7780 0.9981 1.8785 NA NA 0.0159 NA 0.7779
Succinyladenosine 0.8665 0.7387 0.8455 2.2096 NA NA 0.0002 NA 0.6791
Sulcatol 0.9932 0.4373 1.2032 0.4325 NA NA 0.8184 NA 3.0493
Sulfacytine 0.6872 0.7125 0.7001 2.6594 NA NA 0.0066 NA 0.4748
Sulfurol propionate 0.7558 0.4656 0.8817 2.5887 NA NA 0.0931 NA 0.5232
Supinine 0.3177 0.6771 0.4059 3.3367 NA NA 0.0057 NA 0.5194
Syringaldehyde 0.3886 0.2883 0.6018 3.5202 NA NA 0.1252 NA 0.2770
(+)-syringaresinol 1.5903 0.7727 1.4276 0.6463 NA NA 0.4515 NA 0.6746
Talarozole 0.3240 0.3035 0.3642 3.8594 NA NA 0.0301 NA 0.2679
Taurine 1.1453 1.1029 0.9289 1.4019 NA NA 0.0052 NA 0.8368
Taurocholic acid 0.4616 0.1681 0.7983 3.1446 NA NA 0.0285 NA 0.8264
Tauropine 0.6688 0.6390 0.5475 2.8773 NA NA 0.0038 NA 0.5310
Taxifolin 1.5417 2.6230 0.3663 0.2665 NA NA 0.0409 NA 0.3640
Tazanolast 0.9935 0.7957 1.0845 1.8080 NA NA 0.0012 NA 0.6353
TCMDC-131928 0.6997 0.4235 0.7706 2.5997 NA NA 0.0115 NA 1.0015
TCMDC-132036 1.4888 0.1331 2.2958 0.9989 NA NA 0.0570 NA 0.1097
Tegaserod 1.3430 1.0810 1.3054 0.5106 NA NA 0.5167 NA 1.0032
Teneligliptin 0.2698 0.3479 0.2933 3.8645 NA NA 0.0314 NA 0.4177
tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 0.3265 0.2449 0.3597 3.8147 NA NA 0.0057 NA 0.5026
testolic acid 1.2903 2.2824 0.9146 0.2624 NA NA 0.0985 NA 0.4020
Testosterone 2.1609 1.2987 0.7255 0.4765 NA NA 0.1735 NA 0.5032
Tetraacetylethylenediamine 0.7502 0.7339 0.7939 2.4191 NA NA 0.0096 NA 0.5963
(+/-)-Tetrabenazine 0.6852 2.6454 0.6119 0.8758 NA NA 0.0273 NA 0.3362
tetrahomomethionine 0.7577 0.7052 0.7916 2.4960 NA NA 0.0154 NA 0.4836
tetrahydro-2,5-dimethyl-2H-pyranmethanol 0.7817 0.5286 0.9606 0.7753 NA NA 0.6275 NA 3.2801
Tetrahydro-5-oxo-2-furanacetic acid 0.9640 0.8907 1.2890 0.6443 NA NA 0.1139 NA 2.3101
tetrahydrocortisol 1.5407 1.4767 1.1738 0.6521 NA NA 0.0335 NA 0.2797
Tetrahydrocortisone 0.8604 0.9763 1.0467 1.8517 NA NA 0.0215 NA 0.5082
Tetrahydrogestrinone 0.9313 0.7848 1.9090 1.0784 NA NA 0.0549 NA 0.5381
Tetralin 0.9967 0.6786 0.9107 2.0883 NA NA 0.0122 NA 0.6394
Tetramethylpyrazine 1.0863 0.9790 0.9447 1.7900 NA NA 0.0030 NA 0.3969
Tetramethylurea 1.1521 0.4771 2.0598 1.2661 NA NA 0.0010 NA 0.0887
Tetranor-PGDM 0.7875 0.9384 0.6624 2.3552 NA NA 0.0920 NA 0.4210
Theobromine 0.7125 0.6900 0.7515 2.5335 NA NA 0.0088 NA 0.6161
Thiacremonone 1.1353 0.9461 1.1958 1.2772 NA NA 0.0103 NA 0.8808
Thiethylperazine 0.3726 0.3219 0.3940 3.4913 NA NA 0.0232 NA 0.8173
Thiorphan 0.6973 0.7190 0.7753 2.5447 NA NA 0.0007 NA 0.5267
Threonylleucine 0.3376 0.3148 0.3370 0.9818 NA NA 0.0874 NA 5.9701
thr-ile 1.0759 1.9537 1.0834 0.7193 NA NA 0.0861 NA 0.2491
thr-pro 0.9628 0.9291 1.2882 1.3772 NA NA 0.0046 NA 0.8808
THTA 1.0358 0.8132 0.8954 1.9327 NA NA 0.0071 NA 0.6386
Thymidine 0.7126 0.9284 0.8456 2.1656 NA NA 0.0016 NA 0.6939
Thymine 2.5150 0.7489 1.2111 0.2259 NA NA 0.0287 NA 0.5695
Timonacic 0.6714 0.9458 0.8028 2.3784 NA NA 0.0878 NA 0.3154
TLK 1.1458 1.3437 0.6740 1.4771 NA NA 0.0072 NA 0.7119
TO0127900 1.0710 0.7532 0.9273 1.9804 NA NA 0.0835 NA 0.4529
Tocainide 0.8049 0.8276 0.5994 2.4139 NA NA 0.0370 NA 0.6713
tranexamic acid 1.0661 0.9767 0.8437 1.8992 NA NA 0.0129 NA 0.4157
trans-3-Indoleacrylic acid 1.1072 0.9508 0.9765 1.5925 NA NA 0.0002 NA 0.7456
trans-Zeatin 0.9081 0.8430 1.0002 1.8746 NA NA 0.0126 NA 0.7356
Traumatic Acid 1.0037 0.8917 0.9763 1.8450 NA NA 0.0318 NA 0.5348
Traumatin 1.2125 0.7256 1.3802 0.6597 NA NA 0.8782 NA 1.1660
Triacetin 0.5195 0.6126 0.7471 2.7976 NA NA 0.0026 NA 0.6437
Tributylamine 1.4155 1.0734 1.1219 1.3839 NA NA 0.0057 NA 0.0049
Trideca-1,3,5-triene-7,9,11-triyne 0.1562 0.6009 0.6253 3.3181 NA NA 0.0210 NA 0.5780
Triethyl citrate 0.5359 0.6866 0.6000 2.8446 NA NA 0.1613 NA 0.5044
trihomomethionine 0.8743 1.1584 0.7602 1.9910 NA NA 0.0051 NA 0.4272
Triisopropanolamine 0.6781 0.6041 0.6756 2.6877 NA NA 0.0460 NA 0.6630
trimetozine 0.9813 1.1637 0.4358 2.1693 NA NA 0.0357 NA 0.4641
Tris(2-butoxyethyl) phosphate 2.6746 0.4009 0.9353 0.4958 NA NA 0.2779 NA 0.7088
(+/-)-Tropinone 1.6914 0.4892 1.7707 0.3779 NA NA 0.5947 NA 0.7470
Troxipide 0.5361 0.4724 0.8011 2.9845 NA NA 0.0225 NA 0.3893
Tulipalin A 1.2541 0.7036 1.5569 0.7300 NA NA 0.6856 NA 0.8251
Tyramine 0.8596 0.5820 0.9120 2.4005 NA NA 0.0015 NA 0.4901
tyramine sulfate 0.9511 0.9317 0.8702 1.9516 NA NA 0.0087 NA 0.5823
Tyrosinamide 0.8129 0.6593 0.8674 2.3955 NA NA 0.0020 NA 0.5279
tyr-thr 0.6880 0.9030 0.6409 2.4605 NA NA 0.0157 NA 0.5997
U-69593 2.1364 0.2075 2.1505 0.2789 NA NA 0.0524 NA 0.4011
UNII:6S7S02945H 1.2069 1.9919 0.5380 1.1229 NA NA 0.0168 NA 0.2635
Uracil 0.8136 0.8026 0.8612 0.4725 NA NA 0.0150 NA 4.0853
Ureidopropionic acid 1.2107 0.7081 0.9476 1.7945 NA NA 0.0233 NA 0.6549
Uric acid 1.1577 1.0573 1.1916 0.7933 NA NA 0.0017 NA 1.5984
Urocanic acid 0.9705 0.6490 0.9528 1.9797 NA NA 0.0075 NA 0.8885
Urothion 0.8383 0.8474 0.8167 2.1975 NA NA 0.0011 NA 0.5992
US1840000 1.2460 0.8004 1.2902 1.0359 NA NA 0.0099 NA 1.2450
Valaciclovir 0.5520 0.4831 0.6140 2.7010 NA NA 0.0233 NA 1.2764
val-asn 0.6538 0.9916 0.7294 2.4301 NA NA 0.0009 NA 0.3892
Valclavam 0.6716 0.5329 0.6976 2.8314 NA NA 0.0118 NA 0.5212
Valerophenone 0.9332 1.0837 0.9819 1.6895 NA NA 0.1009 NA 0.5224
Valine 0.8910 0.9457 0.9294 0.9975 NA NA 0.0072 NA 2.4656
Val-Leu 1.1276 1.3210 1.4351 0.4949 NA NA 0.0016 NA 1.2414
val-phe 0.0951 0.0857 0.1541 4.4419 NA NA 0.0076 NA 0.4386
Val-pro 0.7384 0.7082 0.7412 2.5346 NA NA 0.0013 NA 0.5540
Valpromide 0.6041 0.3565 2.3476 1.4117 NA NA 0.0526 NA 0.5077
Val-Ser 0.8394 0.7759 0.7680 2.2931 NA NA 0.0101 NA 0.6372
Valyl-4-hydroxyproline 0.5542 0.5633 0.3638 3.3726 NA NA 0.0378 NA 0.2545
Valylglutamine 1.0085 0.9733 1.0924 1.2771 NA NA 0.0024 NA 1.2950
Valylproline 0.7688 0.8360 0.9702 2.1653 NA NA 0.0017 NA 0.5176
Valylvaline 0.8217 0.8134 0.8356 2.1991 NA NA 0.0007 NA 0.6598
Vanillin 0.9816 1.1394 1.1821 1.1952 NA NA 0.1345 NA 0.8689
Vanillyl alcohol 1.0531 1.0365 1.1188 1.4267 NA NA 0.0200 NA 0.7100
vanillylamin 0.9818 0.8499 1.1899 1.6384 NA NA 0.0067 NA 0.6732
Verimol J 0.7470 0.8233 0.7243 2.4332 NA NA 0.1697 NA 0.3747
Veronal 0.9005 0.7987 1.1634 1.7203 NA NA 0.0081 NA 0.8260
Vigabatrin 0.2353 0.1916 0.2737 4.1589 NA NA 0.0276 NA 0.2534
Vinylbital 0.6695 0.7932 0.7863 2.2596 NA NA 0.0055 NA 0.9774
Vitamin C 0.6021 0.6400 0.6695 2.6708 NA NA 0.0141 NA 0.8210
VLH 0.1393 0.0775 0.0677 4.5375 NA NA 0.2126 NA 0.1433
Volkenin 0.8465 0.7611 0.8528 2.1985 NA NA 0.0026 NA 0.6798
WKK 0.4530 0.5927 0.3003 3.4912 NA NA 0.0005 NA 0.3252
WMH 0.6914 0.2624 0.6360 3.1371 NA NA 0.0032 NA 0.5431
Xanthine 0.6049 0.5940 0.6764 0.5227 NA NA 0.0011 NA 5.2030
Xanthosine 1.1002 1.0733 1.3084 1.1238 NA NA 0.0230 NA 0.7654
Xanthurenic acid 0.6354 0.5750 0.7375 2.7629 NA NA 0.0001 NA 0.5781
xanthurenic acid 8-O-sulfate 1.1370 1.3058 1.1458 1.0310 NA NA 0.0099 NA 0.7509
YK6000000 0.6549 0.6191 0.7995 2.6108 NA NA 0.0884 NA 0.5429
YLK 1.2489 0.9932 1.1960 1.2736 NA NA 0.0136 NA 0.5629
(Z)-1,3-Octadiene 1.3040 1.4362 0.6545 1.4430 NA NA 0.1144 NA 0.2100
Zalcitabine 0.8299 0.8044 0.8535 2.1284 NA NA 0.0008 NA 0.7667
zingerone 0.7314 1.3816 1.4086 1.2551 NA NA 0.0165 NA 0.4301
Z-Maleylacetic acid 0.7529 0.7264 0.7530 2.4396 NA NA 0.1328 NA 0.5232
(Z)-N-[(2S)-2-Amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]-3-{(Z)-[(2E)-1-hydroxy-4-methoxy-4-oxo-2-buten-1-ylidene]amino}-L-alanine 0.8612 0.8411 0.9987 1.8838 NA NA 0.0015 NA 0.8290
(Z)-N-[(2S)-2-{(Z)-[(2S)-2-Amino-1-hydroxy-3-methylbutylidene]amino}-5-carbamimidamido-1-hydroxypentylidene]-4-hydroxy-5-phosphononorvaline 0.4479 0.2761 0.5298 3.7089 NA NA 0.0119 NA 0.0625
Zolmitriptan 1.9966 1.0313 1.6729 0.0738 NA NA 0.0019 NA 0.4489
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Treatment:HS14 | Source:Urine | CF:Urine
F2Treatment:HS21 | Source:Urine | CF:Urine
F3Treatment:HS7 | Source:Urine | CF:Urine
F4Treatment:LS | Source:Urine | CF:Urine
F5Treatment:n/a | Source:n/a | CF:Cortex
F6Treatment:n/a | Source:n/a | CF:OM
F7Treatment:n/a | Source:n/a | CF:Urine
F8Treatment:n/a | Source:Urine Pool | CF:Urine
F9Treatment:Urine Pool | Source:Urine Pool | CF:Urine
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