Metabolite_name RefMet_name QC1 QC2 QC3 QC4 QC5 QC6 ZH1 ZH2 ZH3 ZH4 ZH5 ZH6 ZD1 ZD2 ZD3 ZD4 ZD5 ZD6 M1 M2 M3 M4 M5 M6 S1 S2 S3 S4 S5 S6 Factors - Treatment:blank Treatment:blank Treatment:blank Treatment:blank Treatment:blank Treatment:blank Treatment:high Treatment:high Treatment:high Treatment:high Treatment:high Treatment:high Treatment:low Treatment:low Treatment:low Treatment:low Treatment:low Treatment:low Treatment:model Treatment:model Treatment:model Treatment:model Treatment:model Treatment:model Treatment:sham Treatment:sham Treatment:sham Treatment:sham Treatment:sham Treatment:sham 11-epi-prostaglandin F2alpha 8.6350 8.8081 8.7550 8.6396 8.6843 8.7299 8.0374 8.9397 7.6521 8.1324 8.4448 8.3917 8.6436 8.9018 8.9631 8.6349 8.4865 9.2454 8.4228 8.3262 7.5146 8.2500 8.4120 9.3931 8.0909 8.5222 7.9575 9.0851 7.8649 8.5978 12-hydroxylauric acid 12-Hydroxy lauric acid 4.5831 4.5038 5.2150 7.2395 3.7026 4.8643 8.0206 6.9246 7.8665 5.1271 5.0990 6.5665 5.5895 3.9726 4.0348 5.0941 4.8851 4.4588 5.2548 4.4823 3.5785 4.1517 3.8239 5.6477 5.0077 4.2243 4.4091 3.1989 5.4095 4.8201 1_3_7-Trimethyluric acid 1,3,7-Trimethyluric acid 6.4484 6.3492 6.1049 6.2924 6.5928 6.2637 6.9855 6.7179 6.2810 6.5819 6.7153 6.7246 6.5844 6.7774 6.4608 6.7308 6.1016 6.8294 7.0042 7.1961 7.1047 7.0131 6.7722 7.2772 6.1576 6.3933 6.5125 6.6178 6.5527 6.6699 17beta-hydroxy-5alpha-androstan-3-one 6.8541 7.1839 7.4185 7.0600 7.0268 7.0074 7.1220 7.4080 7.0763 7.0950 8.1102 6.9692 6.3717 6.1394 5.9816 7.0937 5.2082 6.8352 6.0818 6.0847 5.7688 6.2931 5.6119 6.6714 6.1483 6.6384 6.5482 7.4260 6.5549 7.4868 1_7-dimethylxanthine Paraxanthine 5.2459 5.6236 5.6682 5.3665 5.4133 5.2649 5.5615 5.7410 5.8852 4.8421 5.9899 4.5679 6.1871 6.1044 6.5178 6.1313 5.4945 6.0355 6.1355 6.5871 6.7694 5.7627 6.2177 6.7716 5.5351 6.1314 6.6654 6.6200 6.7427 6.1597 1H-imidazole Imidazole 5.5751 5.9765 5.1461 6.1858 5.6274 5.5694 5.9807 6.1873 6.4218 6.4199 6.1574 5.8429 5.0669 4.9308 5.5240 5.9073 7.6635 4.3810 3.7855 5.1481 4.8362 5.8172 5.7796 7.1865 5.7330 6.2010 4.4274 4.7401 5.0035 5.5156 20-hydroxy-leukotriene B4 20-Hydroxy LTB4 8.3228 8.4058 8.5340 7.9019 8.2060 8.5691 8.1141 8.2471 7.9560 7.9921 8.5040 7.9839 8.6233 8.2390 7.9443 8.6352 7.7106 8.8932 7.9057 8.2553 8.1249 8.3510 8.0538 8.2464 7.3518 7.5604 7.8686 8.1790 7.6532 8.0261 2_6-Dihydroxypyridine 2,6-Dihydroxypyridine 10.6537 10.4058 10.7110 11.0219 10.2273 10.5237 8.9382 12.3411 11.2688 9.7374 10.0049 8.9354 9.6328 10.1278 9.1682 8.9192 9.6861 9.9176 9.9279 9.5073 7.4802 10.5763 9.4858 10.3851 12.0014 11.5870 9.8423 10.8481 12.0324 9.7566 2-amino-2-deoxy-D-glucopyranose 8.4495 8.8966 8.4299 8.6521 8.6657 8.5349 7.6070 8.1792 9.0023 8.5635 8.2918 8.0880 9.1706 8.9328 8.9953 8.4400 8.6570 8.7056 9.1338 9.2738 9.2044 9.0041 8.4895 8.4589 8.7495 8.3070 8.8646 8.1706 8.6344 7.8885 2-Butynedioic acid 14.7611 14.7534 14.7134 14.6845 14.7291 14.7760 14.6558 14.7073 14.5393 14.5883 14.5544 14.6264 14.8669 14.8366 14.7855 14.7235 14.7574 14.8669 14.8221 15.0868 14.9362 14.9383 14.8564 14.9290 14.7817 14.8746 14.8587 14.8453 14.8544 14.7984 2-deoxy-D-ribose 5-phosphate Deoxyribose 5-phosphate 6.6725 6.5852 6.1709 6.2421 6.7532 6.5548 5.7303 4.8144 6.5977 6.1393 6.3487 6.9707 6.3176 6.9806 6.9749 7.3799 6.2102 5.5685 6.1902 6.6961 6.6143 6.1959 4.2628 5.8621 7.7250 6.7035 7.0703 5.3846 7.5601 6.5236 2^-deoxyguanosine Deoxyguanosine 8.6824 8.6775 8.9440 8.8949 8.6766 8.6720 8.7382 8.4485 8.8298 8.3305 9.0028 8.9001 7.2298 7.8654 8.7659 7.7730 8.9914 6.7098 8.1835 8.8854 9.0354 8.3602 8.8184 8.8547 9.4485 9.6583 8.9620 8.6889 9.1265 8.9432 2-Hydroxyethanesulfonic acid 2-Hydroxyethanesulfonate 11.2712 10.6093 10.0379 10.7398 10.9777 10.9073 12.0081 11.1218 10.6062 11.0232 11.2557 11.1922 10.0316 10.2370 10.2164 10.4554 10.0888 10.1585 10.1656 10.4474 10.7329 10.1482 10.3587 10.1349 10.4813 11.0159 10.8239 10.9592 10.9981 11.2571 2-oxobutanoate 3-Methyl pyruvic acid 12.8509 12.9288 12.8126 12.8363 12.7801 12.9292 12.6389 12.5675 12.5995 12.7654 12.6145 12.7322 13.0743 12.7572 12.6714 12.9672 12.8480 12.9849 12.9024 13.1356 13.0502 13.1516 12.8329 12.7537 12.9754 12.9705 13.0084 12.9230 12.9533 13.0564 2-oxoglutarate(2-) 2-Oxoglutaric acid 8.9563 8.6911 8.8778 8.9053 10.6797 7.7678 10.2170 9.5228 9.2002 8.9102 9.4315 9.8159 9.3084 9.9266 8.9528 9.5966 8.5839 10.1276 9.4504 9.4061 9.5073 9.7571 10.8278 8.9323 9.8978 9.8721 10.0133 10.1665 9.4275 10.1996 3-(4-hydroxyphenyl)lactate Hydroxyphenyllactic acid 5.6621 5.5041 5.0537 5.5981 5.6052 5.4914 6.0566 5.8534 6.0639 6.6170 4.9429 5.5189 4.5759 5.0509 5.6600 5.0841 5.4274 4.7090 5.8809 5.1232 4.9927 5.0004 5.2512 5.5331 5.8360 6.0709 4.7009 5.2786 5.8166 5.4301 3^_5^-cyclic AMP 3',5' cyclic AMP 10.4427 10.2021 10.1107 11.0238 10.3436 10.1505 12.5913 12.3384 12.5981 12.0194 11.3078 12.7333 8.0693 10.6187 9.0605 8.7153 8.3835 8.8659 8.1443 9.3108 9.2003 9.9102 10.3860 9.7032 10.5183 10.3978 9.7784 9.2823 9.6790 9.3937 3alpha-hydroxy-5beta-androstan-17-one Etiocholanolone 6.5895 7.2129 7.1975 7.4387 6.8280 6.7745 6.4175 7.1606 7.6799 6.4103 6.6190 6.5480 7.8337 7.8549 8.0019 7.4929 7.5208 7.5538 6.8590 7.2806 6.4881 6.9449 6.8162 8.0346 6.7324 6.4733 6.4557 6.0792 6.4898 6.0158 3-aminoisobutyric acid 3-Aminoisobutanoic acid 11.5141 11.4461 11.3921 11.2370 11.4725 11.5215 11.0754 11.1991 11.3220 11.3166 11.1292 11.0340 11.5174 11.5033 11.7137 11.5696 11.4309 11.6080 11.2037 11.3024 11.1775 11.1914 11.2869 11.1220 11.9249 12.0329 11.8136 12.0504 11.8171 11.9234 3-hydroxyphenylacetic acid 3-Hydroxyphenylacetic acid 5.9322 5.9266 6.5519 6.4584 5.3882 6.2917 5.4237 7.4089 7.1048 7.1704 8.7738 7.8484 5.8278 5.7761 7.1677 4.2648 6.0510 5.1998 7.4450 5.5746 6.0238 4.5769 4.9704 4.2295 5.4622 4.9027 6.4230 5.9480 4.8514 4.4524 3-hydroxypropionate Hydroxypropionic acid 7.7200 7.3002 7.2444 7.4340 6.8607 7.9436 7.5429 8.3502 8.4018 7.8071 8.0860 7.5220 7.2932 7.5534 6.9930 7.4790 6.0026 8.0455 7.0068 7.6098 7.1196 8.1111 8.2374 8.4731 7.7961 8.0029 8.0152 8.6579 7.3697 8.2751 3-Methoxyanthranilate 3-Methoxyanthranilic acid 8.3349 8.2064 7.9586 8.3234 8.1381 8.2983 7.8628 7.9336 7.8885 8.3629 7.7092 7.9553 7.9891 8.5457 8.3191 8.4296 7.7257 8.4289 8.5066 8.3356 8.1599 8.5467 8.2367 8.1879 8.3206 8.4719 7.8925 8.3569 8.1606 8.3639 3-Nitropropionic acid Bovinocidin 7.1504 6.2924 6.6298 7.2903 6.7385 6.7310 5.8223 6.1379 7.1810 6.9378 7.0535 6.9782 6.7239 6.8058 7.6813 7.4201 6.6862 6.9909 6.7971 6.4707 6.3538 6.8328 7.5196 6.6366 7.5910 7.4314 6.9349 7.5903 5.6659 7.7438 4-acetamidobutanoate 4-Acetamidobutanoic acid 5.9723 5.5991 5.8113 5.8074 6.2648 5.5685 6.3917 6.0098 6.0677 6.4172 5.9863 6.0793 5.9217 6.3890 6.1999 6.8738 6.2708 6.1409 6.3241 6.3050 6.1909 6.6724 6.1038 6.2870 6.5840 6.7444 5.7566 6.1600 6.7420 6.5860 4-hydroxybenzaldehyde 4-Hydroxybenzaldehyde 6.7356 6.9463 6.6760 6.6874 6.5474 6.9786 5.4449 6.9351 6.9694 6.0575 8.5352 8.4799 7.6041 5.0769 5.4772 4.9535 5.4362 6.8648 7.1531 5.6368 5.1209 5.2079 5.2809 4.7233 5.4910 3.9213 6.9195 5.8244 3.9862 5.1605 4-hydroxymandelic acid 4-Hydroxymandelic acid 6.7972 6.8420 6.5748 6.9758 6.9561 6.6478 6.8365 6.1775 7.0506 7.1065 6.9712 7.1480 6.6825 6.6880 7.0833 7.0889 6.2206 6.6156 7.4739 7.0612 7.3807 6.7397 6.6029 6.2421 6.9147 6.7880 7.0282 6.7454 6.5902 7.1449 4-methyl-2-oxopentanoate Ketoleucine 6.6542 6.3449 5.6985 6.6822 6.1857 6.5404 7.3189 6.9611 6.6403 5.4317 6.7746 6.3888 6.2966 6.0364 6.4563 6.1175 6.3996 5.9281 6.1722 6.2984 6.0781 5.5470 6.2510 6.6839 6.6724 6.8695 7.0430 6.6182 7.0839 6.8980 4-methylcatechol 4-Methylcatechol 5.7900 5.2684 5.2551 5.3392 5.9102 5.3768 5.5243 5.3349 6.2627 4.9865 5.7668 6.0528 5.2369 6.3448 6.1812 6.3314 5.9941 5.4295 5.5277 5.7816 5.4449 6.3113 6.6185 6.0207 6.3337 5.6737 4.9235 4.7291 5.0256 5.1263 4-nitrophenol 4-Nitrophenol 11.0768 11.3314 10.9730 11.4741 11.0331 11.1532 11.2169 11.5862 11.6526 11.7079 11.3575 11.5133 11.1380 11.4201 11.3655 11.1996 10.7363 11.2763 11.6527 11.5405 11.1355 11.4761 11.0439 11.4850 11.4622 11.4642 11.1557 11.3093 11.2749 11.2884 5_6-dihydrouracil Dihydrouracil 5.1933 4.5975 5.4562 5.3927 5.3552 4.7329 5.2900 4.6925 4.3063 5.3435 4.4407 5.1540 5.9938 5.3675 5.0888 5.4154 5.5565 6.0853 5.5013 5.4472 5.8285 5.3873 5.4968 5.4239 4.9037 5.0790 5.8022 5.6566 5.2267 5.8635 5-aminolevulinic acid 5-Amino-levulinic acid 5.3479 4.6533 5.0794 4.9324 4.8928 5.2010 4.4656 4.5992 4.5753 4.0700 5.9934 4.7277 4.4228 4.5528 5.0909 5.1456 5.0263 4.5817 4.1647 4.3128 4.6993 4.7616 6.1760 5.2587 5.4651 5.8718 5.6765 6.5005 4.4383 6.4111 (5-hydroxyindol-3-yl)acetic acid 13.7129 13.7614 13.5255 13.5811 13.6404 13.7651 13.6266 13.5661 14.0234 13.5711 13.6965 13.7326 13.5523 13.1685 13.4403 13.0462 13.3712 13.0069 14.3666 14.5916 14.4917 13.9885 13.5898 13.9930 13.5860 13.3281 13.8213 13.0662 13.7961 13.1326 5-Hydroxymethylcytidine 7.3879 7.0674 7.5400 7.0082 10.0369 5.7819 8.5993 8.5564 7.8712 8.3137 8.1226 8.2863 7.6412 7.2092 7.6252 7.9493 7.1181 8.2621 7.2899 6.5519 5.7382 6.2749 6.8711 7.4831 8.2722 8.4673 7.8516 9.0985 7.9585 9.0391 5-methoxyindole-3-acetic acid 5-Methoxyindoleacetic acid 6.7075 7.8590 7.3295 8.0714 6.8156 7.1731 4.8362 7.0391 6.6507 6.6220 7.2947 6.4717 5.9105 6.4222 7.9497 5.2607 5.5224 6.0302 7.2028 5.7937 4.9916 4.8480 5.0956 6.6576 7.5933 7.7361 7.6854 8.7046 6.6280 7.3173 6-phospho-D-gluconic acid 6-Phosphogluconic acid 4.4260 4.9065 4.4733 6.2902 4.0584 4.4823 5.1190 6.1348 6.2910 5.1771 5.4979 5.1296 5.6835 5.5528 4.9555 4.7124 5.9780 4.9446 4.2312 4.9314 4.9770 5.5423 5.6068 5.2785 5.6281 5.4010 5.7056 4.7041 5.3356 4.6859 7_9-dihydro-1H-purine-2_6_8(3H)-trione Uric acid 12.8084 12.5255 12.7725 12.3777 12.5175 12.8943 12.8292 13.1271 12.3289 12.2857 13.1826 12.8844 12.1102 12.2702 12.3054 11.7538 12.2994 12.1425 13.0197 12.7855 12.7625 12.4574 12.5856 12.1383 12.1089 12.2308 12.3403 12.4150 12.4410 11.9968 7alpha-hydroxycholest-4-en-3-one 7alpha-Hydroxy-4-cholesten-3-one 6.4101 6.8058 6.9338 6.3231 5.9266 7.0784 6.9837 6.5723 6.2743 7.3944 6.7016 7.1835 5.7329 5.7738 6.4870 6.8334 5.7917 6.1845 6.7849 5.5379 5.2702 5.4093 4.8747 5.7924 5.6948 6.0639 5.0407 6.1261 5.8296 6.5299 8_15-Leukotriene B4 8,15-DiHETE 8.6219 8.8906 9.0018 8.5017 8.4618 8.9750 8.6691 8.7001 8.0654 8.4867 8.2885 8.9645 8.4768 9.6931 8.7750 8.5017 8.7711 8.9326 8.0716 8.9559 8.9777 9.1315 9.1148 9.0500 8.1488 8.3021 8.2418 8.1408 8.1651 7.8467 acetoacetic acid Acetoacetic acid 6.2973 6.0621 6.7208 6.6819 6.1273 6.2644 5.6992 5.9902 6.1583 6.7903 5.2518 5.3411 5.7625 4.9632 6.1829 5.1534 7.0604 5.2859 5.6532 6.0297 6.2775 5.7028 7.0251 6.6052 5.5020 6.0118 5.5721 5.9908 5.2094 5.7232 acetyl dihydrogen phosphate Acetylphosphate 6.0871 6.6528 5.9964 6.0361 6.5191 6.3087 7.8666 6.7544 5.5567 8.7414 7.6847 7.5282 4.7054 6.2923 5.9189 5.9955 5.2069 5.1595 4.6675 6.0121 6.9820 5.6815 4.7804 6.7831 4.3883 5.8368 5.3710 6.1416 5.7173 6.2040 Acetyl-L-leucine N-Acetylleucine 4.9730 5.6597 5.8221 5.6158 4.6283 5.6841 5.1307 5.7657 6.2980 5.1867 6.0647 5.2797 5.6085 5.9684 5.8562 6.0638 5.2137 5.3971 5.2486 5.8571 5.2481 5.7801 4.7034 6.6877 5.3529 5.2680 5.1784 4.9147 5.7341 5.0066 acrylate Acrylic acid 10.4447 9.9585 9.5277 9.9585 10.0342 10.3095 10.1251 10.0654 9.8312 10.0577 9.7651 9.7566 10.1928 9.4831 9.5721 9.9735 10.3358 10.0432 9.6831 10.1360 10.0046 10.2669 10.3942 10.0997 10.1768 10.3320 10.1040 10.2882 10.1131 10.4318 adenosine Adenosine 6.6106 7.0011 7.3569 6.7442 7.2759 6.5604 7.5277 7.0822 7.2288 5.2332 9.4062 7.4303 7.7167 5.9282 5.2402 7.9218 6.7905 6.5736 7.7571 8.5608 8.2329 8.9432 6.9547 7.3923 7.1482 6.4685 7.5675 6.2579 7.9910 7.4119 allantoate Allantoic acid 13.7557 13.7899 13.9707 13.1415 13.7997 13.8617 10.4963 12.1700 14.3721 12.3123 11.3735 13.4798 12.2554 13.3282 12.8860 12.8289 12.4186 12.5064 12.6681 12.1794 9.7049 13.1387 11.4445 12.8511 16.4458 14.1015 12.6671 12.2766 13.4727 12.5737 all-cis-5_8_11_14_17-icosapentaenoic acid 5.2475 4.9353 4.9861 5.8800 5.3187 4.8509 4.5272 4.8364 6.3237 5.2711 5.7767 4.9779 4.7817 5.6587 4.9099 4.9590 3.6571 5.1131 5.2983 5.4180 5.5459 5.3299 4.5107 5.2380 4.9166 4.4803 5.9976 5.1447 4.8563 4.9219 all-cis-docosa-4_7_10_13_16_19-hexaenoic acid 8.1356 8.4869 8.9150 8.3478 8.2482 8.3933 8.3262 8.6104 9.2591 8.1667 8.5463 8.3914 8.5543 8.6305 8.7510 8.7269 8.7762 8.4253 8.4348 8.6162 8.3047 8.7065 8.7423 8.3995 8.3508 8.0955 7.7370 7.5835 8.0151 7.6258 alpha-D-galactose 1-phosphate Galactose 1-phosphate 15.8359 15.9035 15.9859 16.9772 14.7565 16.3260 16.0311 15.9362 15.9086 15.6310 15.8660 15.4818 16.1024 16.0488 16.4060 16.3008 16.2823 15.6931 15.7231 16.3317 16.3280 15.9785 15.7027 16.5076 14.8644 15.4699 15.1412 14.9776 15.3727 15.4019 alpha-D-glucose 1_6-bisphosphate Glucose 1,6-bisphosphate 8.3126 7.6860 8.1001 7.4930 8.0123 8.2277 7.5848 8.4311 8.8041 8.5450 6.7529 8.0940 8.6839 6.6963 5.6112 6.8424 6.3457 8.6980 7.0936 7.1050 5.8739 7.6581 6.4762 7.3024 9.1464 7.8914 9.1491 8.4394 8.7891 8.3634 anthranilate 2-Aminobenzoic acid 8.6059 8.3789 7.7285 8.5197 8.5315 8.4322 8.5266 8.1296 7.9276 7.3225 9.1035 8.9317 8.2469 8.3454 8.4044 8.7426 8.3094 8.1170 8.9544 8.7514 8.5052 8.5951 8.3586 8.2871 8.9405 8.7561 8.6639 8.4716 8.5676 8.9999 arachidonic acid Arachidonic acid 12.7518 12.2210 15.2151 14.4455 12.7075 12.6016 15.2685 14.2846 15.0573 15.1781 15.3365 15.9487 12.6690 11.4484 12.8707 12.6996 11.8934 12.0512 10.9766 12.2469 12.1424 10.8555 10.9464 13.6863 13.1462 13.7339 14.9716 14.3072 12.8507 15.2493 ATP ATP 6.7073 5.6966 6.3826 5.8396 6.5710 6.3954 6.4689 5.8778 5.3644 6.2459 6.2303 6.5839 6.4103 6.7782 6.7671 6.7177 6.7040 6.6788 6.4254 6.6037 6.8908 6.3861 6.4129 6.4684 6.1633 6.4516 6.5200 6.7140 6.3673 6.7294 benzaldehyde Benzaldehyde 5.8500 5.7769 6.0020 5.7507 6.2788 5.6028 5.8628 5.2880 5.4971 5.3679 4.3243 5.1215 5.1266 5.9281 7.8019 4.5673 5.9659 5.3300 6.2022 5.1772 5.7436 3.6455 6.3289 5.5092 5.9074 6.3934 6.6206 6.6020 5.8083 5.7225 benzoic acid Benzoic acid 4.9378 5.6642 5.2495 5.8230 5.3139 5.1257 6.2768 6.5100 6.3781 5.9386 5.6774 5.3807 5.8208 6.0345 5.8957 5.5679 5.6556 5.8736 5.6177 5.7700 5.8338 5.6497 6.2121 6.0660 5.7765 6.1672 6.0358 6.0746 6.2829 5.8210 beta-D-Glucose 1-phosphate 15.1778 15.2556 14.7360 16.1827 14.9498 15.0632 16.3146 15.6035 15.2047 15.4295 15.9406 14.9340 13.5546 15.1285 15.4297 15.4440 14.5417 14.1341 13.9398 13.9325 14.6040 14.1356 15.0103 13.6640 13.0831 14.4456 12.6074 13.8282 13.4214 14.1805 beta-D-glucose 6-phosphate 16.5319 16.3604 16.0885 16.5476 16.4519 16.3787 16.1166 16.3514 16.3901 16.2827 16.8918 15.9581 15.5671 16.2255 16.5790 15.9358 15.7837 15.6601 15.5483 15.8904 16.1947 15.6830 16.1240 15.5758 15.2423 15.7459 15.4374 15.7928 15.2261 15.4726 butane-2_3-dione Diacetyl 6.6513 6.2779 6.6746 6.2853 6.3077 6.7150 6.9746 7.1818 7.8622 6.7723 6.6814 6.8437 5.8878 5.8350 5.4828 5.7730 5.6637 5.9384 5.9998 6.5398 6.2292 6.8856 7.0451 6.7235 6.8612 6.4629 6.5412 6.1986 6.4705 6.2024 calciol Vitamin D3 6.0371 5.7050 5.9193 5.4818 6.1026 6.0520 5.9968 5.8816 5.9582 4.8043 6.2312 5.8263 7.2206 6.3229 5.3139 6.6314 5.9061 7.1229 5.2533 6.0764 5.9172 6.4862 6.3467 6.0013 5.1218 4.5496 5.8719 5.0396 5.1825 5.1655 cholesterol Cholesterol 7.4107 7.6256 5.6585 6.9583 6.9673 7.5241 8.0269 7.3550 7.0275 7.7998 6.5520 7.2049 5.6413 7.3988 7.0416 6.5493 6.4809 6.3597 6.3644 5.9829 6.4459 6.2558 6.9222 5.6360 6.1067 6.5611 5.2425 5.8352 6.1211 5.7919 cholic acid Cholic acid 10.6507 10.9656 10.9123 11.0064 11.8241 10.1316 12.3317 12.4669 9.3207 10.2724 11.3222 10.3234 12.3651 9.1334 6.5765 9.6424 9.0028 12.1115 10.5569 11.8292 11.5783 12.1856 10.7765 11.6546 7.3236 7.8378 10.4541 9.8496 10.2171 9.6960 cis-aconitate(3-) cis-Aconitic acid 11.3508 11.3613 11.4086 11.3578 11.9239 11.0175 11.2116 12.0310 11.4976 10.6159 11.5369 11.7813 11.1437 11.0267 10.8311 10.9898 11.0559 11.4466 11.6093 11.2014 10.0849 11.4923 11.7434 11.5985 12.0293 11.5855 11.0689 11.5183 11.0836 11.4191 cis_cis-Muconic acid 5.9612 6.4224 6.2058 5.4993 6.4421 6.0457 6.0727 6.3977 5.7180 6.1300 5.5470 6.0912 5.6387 5.1891 5.4478 4.4128 5.5213 5.3685 5.7493 5.5842 5.4036 4.6004 4.8968 5.8324 5.6165 5.4890 6.5166 6.0519 6.2820 5.3346 citraconic acid Citraconic acid 9.0773 9.1332 9.1666 8.8023 9.7122 8.8004 8.7028 8.5886 8.3633 8.5507 8.7314 9.8692 9.4759 9.3555 9.2490 9.1367 9.4936 9.4732 9.1482 9.5068 8.9460 9.2775 9.2430 9.7933 9.5570 9.0905 9.4740 9.1417 8.6501 9.2962 Citramalic acid Citramalic acid 8.1811 8.5591 8.3250 9.1013 8.2005 8.2354 8.7151 9.6662 7.7249 8.8505 9.4888 9.1187 8.7580 8.7021 8.5549 8.1050 9.3272 8.5434 8.2220 8.3934 8.0731 8.2787 7.7274 8.6050 7.9702 8.5346 8.2778 8.7221 8.4642 8.3864 citrate(3-) Citric acid 13.5500 13.6494 13.5465 13.2476 13.5734 13.6476 13.3081 13.4563 13.3419 12.9935 13.5238 13.7752 13.5885 13.4733 13.3965 13.2235 13.5808 13.5074 13.6394 13.8318 13.5664 13.6890 13.7410 13.5234 13.7685 13.4947 13.7483 13.4775 13.4263 13.3841 citric acid Citric acid 13.6548 13.4867 13.1672 13.2801 13.7056 13.4962 13.5138 13.2660 13.3008 12.9590 13.6087 13.2036 13.5093 13.0914 13.2253 13.5145 13.5582 13.2234 12.8929 13.6292 13.6005 13.4423 13.4866 13.5344 13.2778 13.4108 13.5072 13.3306 13.3818 13.5184 cortisol Cortisol 6.9495 7.1256 6.7771 7.6686 6.6759 7.0398 6.2801 5.6950 7.5612 6.9019 5.3759 4.6160 6.4757 6.7508 7.6188 7.2471 6.6953 6.0943 5.2448 6.6973 7.5390 6.3127 7.0707 7.1443 6.1615 7.1663 6.5170 6.3921 6.8834 6.6410 Cyclamic acid Cyclamic acid 4.7677 4.6654 4.8805 4.7656 4.7417 4.7491 5.4167 4.8530 5.2790 5.2340 6.0815 5.3814 5.1739 5.0697 5.3537 5.8815 5.2070 4.9033 4.7983 5.1783 5.6654 5.0739 4.7409 5.1869 4.8697 5.0542 5.3088 5.1044 5.1359 5.5788 decanoate Capric acid 4.9541 4.8893 5.2069 5.8729 4.8563 4.7555 4.5100 4.2505 3.6034 4.6713 4.1783 4.8753 4.2475 5.3229 5.7990 4.4739 4.8335 4.8924 6.3292 5.2861 5.6739 4.6198 5.4553 5.9026 4.1657 5.0680 4.7391 5.8095 4.2060 5.5040 deoxycholic acid Deoxycholic acid 14.1481 14.5402 14.4280 14.5824 14.3616 14.2191 13.0937 13.7310 16.2645 13.9541 12.2190 8.2342 13.4265 13.6528 15.8836 13.9338 14.1928 12.3729 14.8833 14.5087 15.5767 13.1820 13.8126 12.8393 13.0702 14.5178 12.6270 13.0081 16.4915 12.0579 D-Gluconic acid Gluconic acid 12.2329 12.2253 12.6104 12.2618 11.9162 12.4833 12.0273 12.7686 11.6253 12.2481 12.7235 12.0826 12.3329 12.3502 12.4141 11.8087 12.4101 12.6227 12.3693 12.4582 12.6697 12.4357 13.0905 12.1928 12.0283 12.6346 12.7102 13.4089 12.1761 12.6247 D-glucopyranose 1-phosphate 8.2123 9.5676 8.3948 8.9956 8.6976 8.6087 8.8941 8.4847 8.5481 8.3077 8.8469 8.0794 8.5340 8.6602 9.1551 9.4167 9.0601 8.4888 8.5328 9.0251 9.2108 8.9548 9.4707 9.1585 7.5582 8.2733 7.3899 7.9399 7.6684 8.2700 dihydroxyacetone phosphate Dihydroxyacetone phosphate 11.1167 11.0625 11.6469 11.6102 10.8215 11.2631 11.0083 11.6666 11.2551 11.1431 11.9898 10.5163 10.6683 11.6009 11.4794 11.3636 11.3537 10.9077 10.4925 10.6689 11.0648 11.1830 11.2729 9.9738 11.0424 11.7563 10.7284 11.5106 11.4484 11.1044 D-Lysine D-Lysine 6.4311 6.0567 6.3947 5.7677 6.5052 6.3007 5.2599 5.4249 5.1946 5.9372 5.4507 5.5203 6.2090 7.1750 6.5316 7.7202 5.6706 7.4315 6.0479 5.4546 5.0214 6.4229 5.5629 5.9611 6.2742 6.4493 5.1896 6.6168 6.0004 6.6484 D-Pyroglutamic acid 10.8214 10.5704 10.4164 10.1360 10.2513 11.0733 10.2881 10.2100 8.9421 9.7330 10.3667 9.4335 9.4279 10.4851 10.4660 10.6100 9.8625 10.1822 9.6687 10.1205 10.2344 10.1486 10.2969 10.5935 9.2283 10.4208 9.2977 10.6795 10.0227 10.4041 dTDP-alpha-D-glucose dTDP-glucose 9.9219 9.3317 8.4935 9.2440 9.4904 9.6569 9.9942 9.2793 9.3706 10.1353 8.2962 10.3859 8.3351 8.0607 8.1919 6.5377 7.0199 8.0916 8.7589 8.2040 8.2249 6.5251 6.5887 7.4766 7.9522 7.4223 9.3783 7.8705 8.3018 7.6116 Enterodiol Enterodiol 10.4835 10.3018 10.3503 10.7519 10.2289 10.4326 10.1248 10.0780 10.1187 9.9871 9.8784 10.0367 9.1359 10.0689 9.7799 9.8055 9.5684 9.5323 9.1274 9.5518 9.5442 9.9621 10.3396 9.5801 10.2949 10.5507 9.7277 10.0716 9.8163 10.1762 epiandrosterone Epiandrosterone 5.1699 5.5695 5.1824 5.5083 5.1375 5.3698 5.4783 5.2168 4.7484 5.7479 5.1521 5.1280 5.0066 5.4403 5.5361 6.0981 5.7697 5.4772 6.7625 5.1597 5.4805 5.9122 5.6666 4.5367 5.1335 5.5498 4.0649 5.1663 5.3260 5.4206 ethanolamine Ethanolamine 12.4632 11.7301 12.7579 12.2471 12.2585 12.2444 11.6828 12.4221 12.9054 12.1022 12.7402 11.6326 12.2831 13.0384 14.0814 12.9159 12.4617 12.4523 13.5136 13.0063 12.7503 12.4398 12.6839 12.8955 12.4294 12.7393 11.9912 12.6564 12.4298 12.1594 FAD FAD 7.5775 7.1443 6.5913 7.3050 7.3919 7.2743 6.1453 5.8060 5.2909 6.0205 6.8407 5.8762 6.8120 7.3898 6.3842 6.6305 5.7263 6.9117 7.2258 7.5766 8.6219 7.4258 6.5744 6.0602 5.1302 5.4770 6.6633 6.1661 6.3663 5.8609 FMN FMN 7.1826 5.2150 5.0303 6.6135 5.2258 5.1820 5.4505 5.1684 6.2801 7.2856 6.8783 5.5470 9.1357 8.9466 9.8050 10.5171 9.6014 8.5766 8.6529 9.4480 10.3902 10.0237 9.0983 8.5374 7.5950 8.2586 7.3931 7.8035 7.2165 8.5740 gamma-aminobutyric acid gamma-Aminobutyric acid 6.3558 6.8518 6.6135 6.2768 6.3938 6.5572 5.5520 6.4190 5.5823 6.3480 7.1185 5.6281 6.5621 7.3105 6.8792 6.8528 7.5376 6.9207 5.9435 5.6384 6.5531 6.7705 6.9647 4.5693 6.2872 6.8267 5.9907 7.0825 6.4316 6.1879 genistein Genistein 9.0202 8.8479 8.9822 8.6890 8.7480 9.1302 9.3296 9.4983 8.5163 8.7238 9.4092 8.6800 7.6729 8.3442 8.4055 8.5594 8.3659 8.0902 8.5196 9.1665 8.9245 9.2564 9.4160 9.9520 8.0183 8.8709 7.7413 8.7946 8.4412 8.6772 glutamine Glutamine 16.8737 16.7521 16.7797 16.8113 16.7615 16.8533 16.5057 16.5286 16.6672 16.6921 16.5150 16.5263 16.7299 16.6341 16.8232 16.6304 16.7390 16.6331 16.7117 17.0378 16.9975 16.8575 16.9001 16.8346 16.8726 16.9722 16.9392 16.9001 16.7871 16.8811 glutathione Glutathione 9.8280 9.8370 10.9333 10.2894 9.4152 10.1847 8.9010 10.2557 10.3679 10.7463 11.3796 9.8741 11.8824 10.7095 11.2974 11.3258 10.1878 11.5487 12.4927 11.9520 11.6222 11.5637 9.8467 11.3383 10.1701 10.2724 11.0592 11.3406 10.7119 10.8701 glycine Glycine 10.9591 10.7252 10.8154 10.9262 10.8401 10.8619 10.8625 10.8620 10.8273 10.6535 10.9054 10.8234 10.9111 10.7623 10.7674 10.8689 10.8674 10.8482 10.5978 10.9415 10.8362 10.9079 10.9530 10.7752 11.1034 11.1797 11.1438 11.1102 11.0033 11.1854 Glycine_ N-[(phenylmethoxy)carbonyl]- 6.2961 7.0535 6.1157 7.3950 6.1889 6.5606 6.3571 6.2675 4.8351 6.0276 6.1320 5.9769 5.3528 6.4320 6.6538 6.1280 6.1086 5.9571 7.5645 6.5214 6.7920 6.4570 6.9041 6.4148 6.6471 7.8324 6.4197 7.8701 7.0648 7.7702 glycocholate Glycocholic acid 9.3017 9.1046 9.5070 9.4448 9.1026 9.3061 9.1709 8.8838 8.9268 9.2323 8.8325 8.7948 8.1455 8.9938 9.1466 9.5659 9.0261 8.3264 8.8819 9.2833 8.9967 9.4828 8.7982 9.6779 8.6967 9.2059 7.6277 8.2795 8.9139 8.7945 glycolate Glycolic acid 5.3154 4.7853 5.1844 5.1630 5.8013 4.7095 4.8825 5.9737 5.6314 4.9579 5.4015 4.7721 5.4412 6.1663 5.2872 4.6105 5.3261 5.5720 4.5629 5.3062 5.3963 5.6092 6.2702 5.6260 5.3108 5.1885 5.8524 5.5005 5.4007 4.4621 glyoxylic acid Glyoxylic acid 8.3208 8.1374 8.3444 8.1641 9.1049 7.7749 8.5502 9.1128 8.3497 8.3851 8.4099 8.4759 8.4169 7.9935 8.0129 7.9902 8.3283 8.5987 8.1262 7.9536 7.2861 7.9315 8.2406 8.3646 8.5258 8.5513 8.2546 8.8003 8.3547 8.5249 hexadecanoic acid Palmitic acid 7.3232 7.4661 7.3301 7.3521 8.2831 6.8312 6.8757 6.9710 7.3911 6.5705 6.9390 6.6647 7.8723 6.5816 6.5305 7.4224 6.8315 7.5383 7.5480 7.5600 6.9626 7.5239 7.1451 7.4767 7.1221 6.6866 7.1253 6.8251 7.0835 7.1100 hexanoic acid Caproic acid 8.0959 7.7725 7.7941 7.8445 7.7956 8.0689 7.7239 7.7468 7.3910 7.3826 7.6403 7.4734 8.1187 7.7436 8.0737 8.0203 7.8593 8.1913 8.2297 8.1817 7.9638 7.8665 8.1195 8.3073 7.6176 7.8797 7.8606 8.1803 7.7237 8.1304 Hexanoic acid_ 5-oxo- 6.8945 6.7902 6.8837 7.0939 6.5092 7.0209 6.5495 5.9001 6.4148 6.6343 6.4131 7.1844 6.8334 5.9216 5.9287 6.9344 6.5947 6.5471 6.5301 6.4371 6.4333 6.7765 6.2624 5.9466 7.0045 6.5820 6.7939 6.3930 6.3182 7.2542 hypotaurine Hypotaurine 6.2138 4.9631 5.4577 5.7325 5.5970 5.7400 7.1970 5.5132 6.6578 7.1678 5.9432 6.8852 5.5751 5.7727 5.2356 6.0873 4.9197 5.9250 4.9364 5.2983 6.4301 5.7217 6.1117 4.7167 6.5911 6.5852 7.3496 6.6665 6.2208 7.3843 hypoxanthine Hypoxanthine 14.0804 14.0447 14.1013 14.1140 13.9883 14.1084 13.8150 14.0088 13.9938 14.0080 14.0684 13.9178 14.1646 14.2792 13.9193 14.2994 14 14.1894 13.7967 14.2037 14.0358 14.4467 13.8867 13.9319 14.3985 14.4275 14.2138 14.2299 14.4346 14.2885 indoxyl sulfate Indoxyl sulfate 4.9920 6.0098 5.4933 5.2540 5.3233 5.5510 6.7581 5.6280 6.2144 6.3943 4.6124 7.1517 5.4749 5.1874 5.6958 4.5971 6.1156 5.2888 6.4765 6.0444 6.1702 5.2129 6.7909 5.8328 6.4086 5.7419 6.3948 5.3724 5.4061 5.5967 isocitrate(3-) Isocitric acid 8.8287 8.5156 7.7879 8.8040 8.4913 8.6297 7.8132 8.6459 8.7920 8.8568 9.4425 8.9306 8.7890 8.8661 8.8757 8.4440 8.5274 8.3457 8.5317 9.1873 8.8603 9.0185 7.9767 9.1179 8.8749 8.6543 9.0087 8.6144 8.5161 8.4744 isocitric acid Isocitric acid 10.9813 10.9564 11.3040 11.3828 11.2203 10.7942 11.5127 12.1175 10.7154 11.1151 11.6991 11.4496 9.8207 10.5348 10.3330 9.9814 10.8947 9.8330 10.9850 11.0899 10.6396 11.0884 10.6234 11.2271 10.7964 11.2202 10.2070 10.7045 11.3103 10.5350 isomaltose Isomaltose 8.4654 7.6338 8.2981 7.9980 7.9346 8.3361 7.4740 7.2067 7.9389 8.3117 7.5133 8.1827 8.9474 8.0515 8.1709 8.3623 8.0279 8.6440 7.7772 8.0096 7.9944 7.7405 7.1181 7.5222 8.1156 7.6981 8.6792 7.9858 7.8284 8.2147 isopyridoxal Isopyridoxal 9.1971 9.0804 8.9759 8.7597 8.9750 9.2924 8.1071 7.5840 8.4037 7.6684 7.5832 8.0374 8.9196 9.1332 9.5175 8.7615 9.0828 8.9827 8.3133 7.7973 8.2795 7.5265 8.7425 6.5909 8.6210 8.3105 8.5372 8.1310 8.0293 8.0079 isovaleric acid Isovaleric acid 5.6171 5.1326 4.9681 5.0859 5.9507 5.0987 7.1551 6.7258 6.6084 7.0187 7.6259 6.9160 5.3973 5.7370 6.0722 6.0573 5.9079 5.3421 4.8442 5.4175 5.7807 5.2421 5.3468 5.8335 4.8830 5.2956 5.1263 5.3641 5.0762 5.4571 kaempferol Kaempferol 6.0146 6.2404 6.2198 6.7836 5.7051 6.0956 6.4079 6.3219 6.9387 5.9367 6.5496 5.3317 4.7867 5.4651 5.6376 5.4935 5.2965 4.7680 4.4378 4.5569 5.3491 4.8882 5.6397 4.6760 6.6040 7.3153 6.5922 6.7551 6.9643 6.7709 L-ascorbate Vitamin C 5.3167 6.0960 5.5311 6.4602 5.5551 5.4560 4.1677 5.8325 5.4881 5.1782 7.3262 4.9277 5.8854 6.4343 6.1150 6.1734 6.6067 5.6450 5.5262 6.3717 6.3059 7.6883 6.9196 6.3514 6.0030 6.2302 5.4606 6.2213 5.3091 5.5478 L-asparagine Asparagine 10.8051 10.7486 10.7371 10.8135 10.8384 10.7286 10.7448 10.4488 10.7122 10.6885 10.3252 10.5683 10.6190 10.5228 10.6088 10.6761 10.4846 10.6311 10.4017 10.7209 10.7051 10.5984 10.7783 10.5681 11.0149 11.1158 11.0527 10.9993 10.8817 11.1576 L-citramalic acid 10.3968 10.2209 10.1409 10.4111 10.3210 10.2760 10.7675 10.7270 10.3956 9.8678 10.5015 10.4128 10.1976 9.9331 9.7898 10.0112 9.9697 10.1607 9.7103 10.0558 9.7762 9.9337 10.1450 10.1233 10.1664 10.2559 10.3263 10.2312 10.2358 10.3407 L-citrulline Citrulline 6.5161 6.7438 7.6198 6.1793 6.6483 6.8621 6.3699 5.7343 6.9925 6.7585 4.7330 6.0178 6.6295 5.6207 5.4823 5.1493 5.4694 6.2561 6.9667 6.4298 6.7058 5.7090 5.6663 5.1702 6.6168 5.7487 7.3903 5.8180 7.2430 5.6843 L-cysteine Cysteine 5.3372 5.2445 6.2738 5.4417 6.0764 5.0185 4.7426 4.9289 5.3995 5.3001 5.1852 5.2885 6.1026 5.9689 6.6652 6.0268 6.5124 6.1309 7.1470 5.9155 6.0391 5.9609 6.5877 5.0656 6.2806 5.8548 5.6596 5.9109 5.4445 5.6372 L-dopa DOPA 5.5443 5.7869 5.6239 5.5990 5.4937 5.8903 5.7641 5.5170 3.9282 6.3342 5.6157 6.7500 5.1612 5.2995 4.8635 4.8841 6.1015 5.6457 5.6189 4.3164 5.1353 4.9990 4.9389 3.9420 5.3638 5.7899 5.5375 6.5111 5.4096 6.2511 Leucine_ N-carboxy-_ N-benzyl ester_ L- 4.6585 7.7154 6.1848 5.7017 5.9029 5.6697 6.3270 5.6545 6.7211 5.9326 6.3041 7.7626 8.4339 6.4043 7.5503 8.4710 8.2562 7.5452 8.0665 7.0520 5.9166 6.5045 5.7921 7.0265 7.1864 6.0147 6.0804 5.4908 5.8659 6.8007 L-glutamic acid Glutamic acid 17.2793 17.1962 17.1548 17.0726 17.0243 17.3914 17.0421 16.9094 17.0569 16.9829 16.8456 17.0717 17.2976 17.0477 17.1551 17.0942 17.1670 17.1880 17.1937 17.4669 17.3934 17.2534 17.2654 17.1843 17.4434 17.4200 17.5672 17.3671 17.3709 17.4245 L-gulono-1_4-lactone 8.9702 8.8631 9.1663 9.4992 9.2229 8.6791 9.7160 9.2994 9.1641 9.1465 9.2423 9.5406 9.1416 9.6513 9.2509 9.1187 9.2147 9.0494 9.5927 9.8151 10.0099 9.6198 9.4611 9.1372 9.0174 9.0942 9.1927 8.6689 9.3429 8.8616 L-histidine Histidine 9.8810 10.2323 10.2607 10.0548 10.4352 9.7922 10.2020 10.4703 10.6519 9.3704 10.5327 10.0342 10.0820 9.5361 9.7472 9.8183 9.4798 9.9749 10.8670 10.6150 10.1671 10.3310 10.6479 10.3544 10.1491 9.9388 10.1631 10.0607 10.0165 10.0119 linoleate Linoleic acid 6.6862 7.5307 5.8578 6.6342 6.5479 7.1053 8.0519 7.7371 6.6988 7.2710 6.8986 7.1496 6.1248 7.1738 7.0872 6.6397 7.5921 6.6717 6.6075 6.2491 6.6812 6.6397 8.0022 5.9532 6.3720 7.0098 5.5979 6.5236 6.3102 6.3066 lipoamide Lipoamide 7.6810 7.0482 7.1580 7.8187 7.7072 7.1377 8.3244 9.4622 9.6102 8.3834 7.8401 8.8559 6.5224 6.7083 6.6967 6.5936 7.0230 6.8269 8.3760 7.3682 5.8285 8.0154 8.2103 8.0052 9.3045 8.4592 6.8671 7.4326 7.7460 7.5622 lipoic acid Lipoic acid 5.6483 7.2874 6.2421 6.2364 6.3884 6.1692 5.7899 4.9224 6.8847 5.7362 5.9039 6.4693 6.5190 6.9066 6.7680 6.7482 5.4744 6.5577 7.1550 6.6769 7.4222 6.5424 6.9935 5.0592 5.5834 4.7080 5.8036 4.6742 4.6614 4.9565 L-lysine Lysine 5.9095 5.6818 5.5517 7.3917 5.5378 5.6235 5.7988 5.7451 6.6099 6.9447 7.1314 5.8189 5.0157 6.2389 6.5863 6.1409 4.3841 5.2988 6.0191 6.4935 7.2405 6.1836 5.9554 6.6555 5.2479 6.2003 6.2222 6.5695 5.3139 6.6526 L-norleucine Norleucine 6.7209 7.1844 6.9495 7.2092 6.1700 7.6177 5.0481 6.1395 7.2112 5.8073 5.2984 5.5097 6.4414 6.1272 5.2455 6.1474 4.9534 6.5385 6.6081 6.2451 5.0081 7.0314 5.3627 6.4176 6.9524 5.8535 5.8042 5.4131 6.5429 5.5123 L-pipecolic acid Pipecolic acid 5.5211 5.1011 4.7731 6.1123 5.2272 5.0146 5.3869 6.0947 5.1200 6.0045 5.7559 6.2409 4.2681 6.1040 5.5650 5.0730 6.2822 4.4580 5.1256 5.3014 4.9802 6.2471 5.5937 5.9789 6.2422 6.4450 4.4479 5.0217 5.5320 5.1209 L-tryptophan Tryptophan 5.5312 6.3852 5.6945 5.9582 5.8224 5.7990 6.1043 5.6906 6.0872 5.3902 5.8651 5.7787 5.9532 6.1376 7.7653 6.2160 5.8048 5.9361 7.0997 6.3322 6.1925 4.8241 5.9405 6.8554 5.9231 6.3019 6.3696 6.5326 5.9179 6.4915 L-valine Valine 6.3771 6.2896 6.2194 7.7044 5.5954 6.3856 8.3107 6.4144 7.6099 6.8487 7.3572 7.4490 6.9784 5.8670 5.8925 6.6654 5.9281 5.3223 4.6059 6.5791 6.9295 5.1444 3.9536 6.9518 4.8494 4.9157 6.8597 4.3150 6.4614 5.8168 maleic acid Maleic acid 10.6979 10.2590 10.0323 10.3055 10.8497 10.2795 9.8170 9.3762 8.7172 8.9744 9.7269 9.9374 9.3286 9.8162 9.6000 9.6923 9.3995 9.5584 9.3265 9.4716 9.3584 9.2725 9.2388 9.3623 9.8924 10.0571 9.9433 10.0362 9.8741 10.2183 m-cresol m-Cresol 5.0234 5.3086 5.5815 5.1397 5.0942 5.2469 6.2942 6.3777 5.8130 6.6263 5.5393 6.0068 5.0905 6.3639 6.7674 6.0724 5.7976 5.8039 6.4965 5.8777 5.4999 5.6810 5.7849 6.7690 5.8741 6.5286 4.9758 6.1832 6.1157 5.9829 melibiose Melibiose 6.7504 6.7898 5.6375 8.2167 6.5123 6.3879 7.1430 7.8071 5.3517 6.3561 9.2207 6.5660 5.9838 6.7781 6.5053 5.2260 6.4783 5.4489 5.3706 6.2019 7.6085 5.5199 5.6977 5.5403 6.1165 7.7550 8.7212 8.5764 8.0081 7.6898 mesaconic acid Mesaconic acid 4.3050 4.2844 4.3969 4.2538 4.6492 4.0789 4.1075 4.3693 4.0484 4.6765 4.6514 4.8191 3.8007 4.0900 4.2891 3.9342 4.6178 3.8427 5.0626 4.4681 4.4346 4.6293 4.5766 4.9247 4.7396 4.6157 4.2594 4.7457 4.2637 4.5236 methylmalonate(2-) Methylmalonic acid 6.5077 7.5616 7.2584 6.6825 7.1418 6.8656 5.7667 6.9173 6.2067 6.3650 6.5443 7.5529 8.6718 6.6555 6.0595 5.7018 7.2087 8.1814 7.1133 7.3756 6.7929 7.1807 7.2749 7.1466 6.2477 5.1759 7.6870 6.5701 5.3905 5.7801 Mucic acid Galactaric acid 10.2512 9.6489 9.3791 10.0141 9.7798 10.0396 9.9968 10.8724 9.7769 10.2852 10.1133 10.3386 10.4377 9.3117 8.8269 8.6240 9.7051 10.1204 9.2407 9.7183 9.3098 9.5775 9.3489 9.7188 9.3792 9.2291 10.2936 9.8916 9.5210 9.4077 myo-inositol Myo-inositol 7.8705 7.5965 7.6308 7.4218 8.4380 7.4046 7.4018 6.9939 6.5941 8.2834 6.3426 7.5261 7.0132 6.9526 6.8413 6.7050 7.3470 7.1265 6.9916 6.9647 7.0454 6.8991 6.7163 6.7103 7.1738 7.2407 7.0555 7.1941 7.2406 7.1850 N(2)-acetyl-L-ornithine N-Acetylornithine 9.5101 9.5234 9.6737 9.4855 9.4014 9.6165 9.2471 9.4451 9.5505 9.4177 9.7868 9.1916 9.9055 9.7143 9.6947 9.9025 9.5083 9.8468 9.6348 9.9874 10.0161 9.9798 9.6958 9.6203 9.4566 9.6169 9.7342 9.7697 9.6501 9.6763 N-(2-furoyl)glycine 2-Furoylglycine 8.2508 8.7603 8.3870 8.5432 8.2717 8.5079 8.0489 8.6327 8.6845 8.6905 9.3742 8.6769 8.6096 8.9217 8.8026 8.9275 8.0714 8.7267 8.1900 8.8561 8.6147 8.9372 8.3278 9.1503 8.6593 8.8611 8.8542 9.1157 8.4265 8.9729 N(2)-phenylacetyl-L-glutamine 5.9446 6.8401 5.8363 5.6967 5.9333 6.5193 5.0022 6.8156 6.3231 6.9026 5.2754 4.6504 5.7080 6.5642 6.1462 5.4654 6.1419 6.3221 5.3132 5.2830 5.1170 6.2051 6.3110 5.7459 6.2755 6.7147 5.3084 6.7002 6.5187 5.2910 N-acetyl-D-mannosamine N-Acetyl-mannosamine 8.6445 8.9202 8.4724 8.3510 8.7286 8.7765 8.5682 9.0482 8.9989 8.2794 8.9364 7.9249 8.5902 8.3617 7.0200 8.6756 6.3977 9.3097 8.8557 8.9198 8.5913 9.7146 8.9910 8.4982 8.6640 8.6331 8.9820 9.3423 9.1624 9.1030 N-acetyl-L-glutamic acid N-Acetyl-mannosamine 8.5552 8.3717 8.5498 8.2019 8.4051 8.5982 8.2200 8.3426 8.2539 8.2279 8.0660 8.0219 8.2680 8.2184 8.3050 8.1981 8.1383 8.3301 8.5204 8.5730 8.3724 8.3816 8.2870 8.4524 8.8022 8.9037 8.7673 8.9061 9.0308 8.7633 N-acetylneuraminic acid N-Acetylneuraminic acid 13.1811 12.3062 11.9871 12.4051 12.4863 12.9769 12.1670 12.5630 12.1689 12.4157 12.2733 12.4934 12.7713 12.5050 11.9179 12.2288 12.2998 12.7925 12.1161 12.2495 11.9006 12.5052 11.8527 11.7895 12.9851 12.6933 12.8898 12.7416 12.9230 12.6299 N-benzoylglycine Hippuric acid 6.6745 6.7214 6.8317 6.1212 6.9003 6.5001 6.7139 6.0286 5.9102 5.9891 6.0413 6.9887 5.8706 5.7511 5.4209 5.8288 6.2908 5.9046 6.9046 6.5653 6.6580 6.8004 6.9382 5.7227 6.3894 5.8967 5.9848 5.6419 6.0495 5.9418 nicotinic acid Nicotinic acid 6.2655 5.4359 6.3819 6.1800 5.9529 5.9912 6.1039 5.4220 5.2557 4.4545 6.7565 5.5081 5.4777 6.2620 5.9318 7.1456 5.9164 5.7841 5.4738 5.8670 6.2699 6.4562 6.7488 5.7534 5.7611 6.2370 5.6102 5.9428 5.8944 6.5462 nonanedioic acid Azelaic acid 7.0742 7.5720 7.8593 7.4314 7.2156 7.3708 8.2193 7.6007 7.8748 8.3968 8.0046 8.7007 8.0484 7.5549 7.9926 7.5542 7.8041 7.7136 6.9254 7.4649 7.7862 6.7402 6.9201 7.3449 7.1944 7.2823 8.2432 7.6117 7.1051 7.7671 nonanoic acid Pelargonic acid 5.7021 5.2297 5.9637 5.1278 6.5679 5.0430 5.3652 5.1891 5.9969 5.4859 5.4090 5.2966 6.0850 6.0225 5.6651 6.2743 5.4633 6.0818 4.7939 5.6503 5.5191 5.7419 5.4285 6.1623 5.0263 4.6954 5.2043 4.7888 5.0168 4.8751 N-phenylacetamide N-Acetylarylamine 5.7948 6.1768 6.3039 6.0377 5.5465 6.2438 6.6764 5.9946 5.6691 6.4691 6.6985 6.4138 6.1176 5.8544 5.7827 6.6676 6.1295 5.9039 4.7206 5.5850 5.9134 5.5416 4.8394 6.0970 4.4869 4.9758 5.1283 5.1056 5.1920 5.6132 octadecanoic acid Stearic acid 9.3233 10.3013 9.3798 11.5529 9.4646 9.3785 12.5360 10.7945 13.0379 10.8553 11.3462 12.6156 9.4374 8.9053 9.3171 10.0989 9.3678 8.0585 9.5044 10.0710 9.5324 9.3302 8.2361 9.9133 10.4127 9.5928 9.6853 7.4792 9.8649 9.7195 oleic acid Oleic acid 11.0294 9.8086 8.8218 10.1912 10.1801 10.5234 10.1241 8.7761 10.8608 9.0182 10.0026 9.5285 9.3375 9.4420 10.3345 10.4552 10.0813 8.4727 9.3383 10.2320 10.5628 9.7588 9.8911 9.5530 10.7857 10.4989 10.1825 9.0806 10.3485 10.2007 omeprazole Omeprazole 7.1729 6.9899 7.6848 7.1444 7.1542 7.1727 7.5088 7.5925 7.6492 6.7767 6.5106 6.9226 6.4281 7.3879 6.9778 6.5419 5.9010 6.9627 8.0440 7.4678 7.0097 7.1326 7.2001 7.3642 7.1713 7.0637 6.8342 6.7657 7.6489 6.5079 O-phosphoethanolamine Phosphoethanolamine 6.8136 6.3277 6.6962 6.0916 6.8690 6.6064 7.1517 6.5381 6.6565 6.8371 6.4194 7.0494 6.5199 6.6933 6.4120 6.4481 6.8508 5.9289 5.6675 6.7530 6.4947 6.0831 4.8509 6.9878 6.7155 6.5071 6.8442 5.7359 7.7583 6.1460 O-phospho-L-serine Phosphoserine 8.9626 8.9470 8.9853 9.0046 8.8057 9.0358 8.1547 8.6926 8.6217 8.7788 8.3531 8.4287 8.8029 8.9467 9.2548 8.4910 8.9424 8.8619 8.6147 8.5965 8.4252 8.4071 8.6747 8.5458 9.7642 9.8637 9.6642 9.9085 9.4807 9.5194 orotate Orotic acid 5.2935 5.7668 5.3798 5.2074 5.9172 5.2432 5.8353 5.2932 5.3567 5.8116 6.3293 5.9642 4.6420 5.0747 4.0159 6.4214 5.2295 5.0544 4.3318 5.0849 5.3844 7.4259 6.2847 5.0722 5.7229 5.7330 4.4616 5.0695 5.1214 6.0050 oxaloacetate(2-) Oxaloacetic acid 6.6638 6.1886 6.3255 6.1851 6.0298 6.7965 5.8608 6.5250 5.6933 6.1447 5.7798 5.8286 7.2206 7.3621 5.5781 6.3343 6.7199 7.4214 4.7489 5.9963 6.0199 7.0060 6.2432 6.1534 6.4258 6.3747 6.9453 6.5692 6.9164 6.1018 pentadecanoic acid Pentadecylic acid 6.1405 6.3510 7.1234 6.0075 6.6774 6.1692 7.9012 6.4564 6.2081 6.5472 4.7362 7.4625 5.9087 5.7516 6.2696 5.3965 6.7314 6.0837 7.5542 6.4131 6.0596 5.4485 6.8025 6.4872 7.0480 6.6939 6.5143 6.1340 6.8298 6.5155 phenylacetaldehyde Phenylacetaldehyde 6.2816 6.3087 6.4064 6.2994 7.0702 5.8508 6.4740 5.8766 5.5907 6.8900 5.0395 5.7585 6.4514 6.2990 6.6321 6.5772 5.8965 6.7021 8.0252 7.1311 6.7782 6.3275 5.7154 7.2367 5.0669 5.3653 5.0460 5.4488 6.0442 5.6234 phenyl hydrogen sulfate Phenyl hydrogen sulfate 4.8843 4.7259 5.0751 3.7921 5.6564 5.2476 5.0182 5.2295 7.2802 8.9546 6.0856 5.1948 5.1261 4.2207 4.5676 5.2401 4.1996 5.0175 5.5419 6.1957 6.5950 6.3001 4.7920 5.7777 5.1499 5.0273 5.6369 6.0750 5.5808 5.5951 phosphoenolpyruvate Phosphoenolpyruvic acid 7.9940 8.1078 7.8593 8.0884 7.5365 8.2874 8.5806 8.5202 8.1917 9.0800 7.8309 7.7582 8.6550 9.2332 8.9716 8.5067 7.9314 9.1163 8.1295 8.3192 8.7534 8.0109 8.1199 8.0577 7.6687 8.4083 8.4962 8.8058 8.5820 8.3236 piperidine Piperidine 5.0748 6.4435 5.5776 5.7917 5.4753 5.5909 6.0414 5.9587 6.5766 5.8307 6.1877 5.8176 6.4939 5.3281 6.0466 6.7961 5.7148 6.1928 6.9304 6.1380 5.5393 5.8365 5.4335 6.3137 6.2810 6.1643 5.9159 6.1614 6.2735 6.7548 piperine Piperine 9.4529 9.6214 8.7038 9.5145 9.3181 9.4636 8.6835 7.6050 7.4796 8.6095 9.5376 9.6646 9.7274 8.8764 9.6011 10.1925 9.9850 9.5119 8.6175 8.8680 9.5022 8.8250 9.2370 8.2740 8.4045 8.7072 9.0376 9.2398 7.3643 9.9709 porphobilinogen Porphobilinogen 7.2138 6.6225 6.5766 8.1142 7.2608 6.4047 7.8327 7.9146 6.7757 7.2631 6.9973 8.7417 6.5106 7.6623 7.3429 5.6205 7.2478 6.2882 6.0437 6.3046 5.9208 5.4716 5.6513 6.9364 5.2579 5.0563 5.4940 4.6240 5.0279 4.5839 propionate Propionic acid 6.6353 7.1813 7.2302 5.5540 6.7254 7.2612 5.5489 5.9727 5.9153 7.8411 7.2636 6.0617 4.2940 5.0220 4.9574 4.9381 5.4188 3.9698 4.7263 6.3728 6.7973 6.3636 4.1855 6.3562 4.8636 5.3186 4.8496 4.9218 6.2880 4.5956 prostaglandin J2 PGJ2 8.0585 7.5793 8.2578 8.1652 7.6074 8.0679 7.2059 8.8668 7.3062 7.6694 7.4697 7.2253 7.6847 8.4047 8.3772 6.5745 7.6819 7.9296 8.5554 8.5920 7.9234 7.8801 7.9506 9.3866 8.1660 8.6611 8.6531 9.1131 8.9242 7.8357 protoporphyrin Protoporphyrin 6.7716 6.8589 6.9416 7.2980 6.6396 6.8374 6.4156 6.7068 7.2652 7.5101 5.3032 6.1979 8.6002 7.5881 7.5845 7.6355 8.4608 8.5369 8.3767 7.4954 7.3856 8.0462 8.4529 6.5461 7.0378 6.5943 6.2559 6.2787 6.4912 6.2374 pyridoxal 5^-phosphate Pyridoxal 5'-phosphate 6.6463 6.3885 6.5923 7.0321 6.6458 6.3909 5.1072 8.0506 6.8355 6.5068 6.8749 6.5766 5.7818 7.2549 6.1690 3.9429 6.3427 5.4075 5.2067 6.3012 5.8093 6.0993 5.8732 6.6443 6.6869 6.1249 7.2330 6.1489 6.5703 4.2780 pyruvic acid Pyruvic acid 12.7299 12.5868 12.7120 12.7988 13.3273 12.2655 12.6250 13.7612 12.2908 12.3310 13.0569 12.7590 12.7303 12.7629 12.3874 12.1907 12.4670 13.0226 12.6857 12.4912 11.5688 12.4634 12.2871 12.9812 12.7948 12.9172 12.6198 13.2506 12.9440 12.7160 quinolinic acid Quinolinic acid 9.7329 9.6207 9.7262 9.0398 9.5240 9.9224 9.3683 9.1119 9.2611 8.6798 9.7489 9.5177 8.8538 9.1418 9.1863 9.2763 8.9198 8.8633 9.4233 9.7631 9.6804 9.5427 9.3783 9.4461 9.4380 9.3717 9.3943 9.2304 9.4450 9.3161 (R)-1-Aminopropan-2-ol 5.8349 6.8520 6.0900 6.4146 6.1330 6.1886 5.3357 6.7539 6.0741 4.9875 6.7932 5.3967 5.8120 6.7162 6.6915 5.0595 6.1985 5.7474 5.0848 5.5760 5.7243 5.2939 6.5069 5.9084 5.2426 5.4688 5.9260 5.8580 5.2444 4.6562 (R)-adrenaline Epinephrine 6.8175 6.6630 7.6574 6.4369 7.0339 6.8271 6.2128 6.9195 6.9739 7.3843 6.7892 6.5833 6.6450 6.2969 6.4684 5.5080 5.5936 6.6162 7.2706 7.5269 7.5559 6.7024 6.5828 7.3998 6.2974 6.3101 7.6970 7.3999 6.8022 6.4229 riboflavin Riboflavin 8.3660 7.6418 8.2989 6.9039 8.2116 8.3134 7.5696 8.0168 7.3125 7.5759 8.2190 8.2056 7.9677 8.0085 7.6175 7.6323 8.0920 8.3000 7.7919 8.0529 7.9161 8.3169 8.3949 7.7296 7.8013 7.6003 7.8589 8.1249 7.5427 7.5362 (R)-pantothenic acid 7.4256 10.9216 10.5504 11.1071 7.2928 9.9408 6.6721 9.5100 12.3225 9.9307 11.1951 6.0633 9.2148 10.6718 12.9505 10.9462 9.1517 8.6701 8.7348 8.9887 9.5065 8.6603 8.0906 8.7669 8.8386 10.3596 8.4880 9.8352 9.6394 8.6614 (S)-(+)-allantoin Allantoin 5.5113 5.8663 5.6112 5.3910 5.3936 5.8570 4.6885 4.9921 4.9121 4.2270 5.3600 5.4296 5.5231 6.2206 6.3705 5.4582 5.8485 5.5248 6.3683 5.9722 5.5554 5.5603 5.8246 5.9655 5.7597 5.2241 5.4604 5.1090 5.1948 4.8587 sarcosine Sarcosine 5.6493 5.9763 6.3503 6.3922 6.3383 5.4260 5.1005 5.9424 5.1391 6.8851 5.2195 6.2286 5.5959 5.3999 6.1556 4.0782 5.9589 5.5299 6.3757 5.7703 6.0658 4.9346 6.2191 5.7850 5.9880 6.1327 7.1288 7.2464 5.3558 5.9681 S-carboxymethyl-L-cysteine S-Carboxymethyl-cysteine 3.7213 4.4153 4.6110 4.5821 4.3712 3.6238 3.4914 3.7848 4.1277 4.0219 3.8395 4.2279 5.3604 5.6282 4.9573 4.0599 5.2871 4.7066 5.4510 5.1806 4.8409 5.2511 4.2653 4.5140 4.4640 3.0958 4.2127 3.1161 3.8722 2.8321 (S)-dihydroorotic acid 5.5291 5.5211 5.5775 4.1633 5.4809 5.6679 5.6256 5.2565 6.5658 6.8473 4.2990 5.8746 5.2296 6.2909 5.8050 5.5522 5.4031 5.9723 5.5610 5.5139 5.3684 5.9222 6.0418 5.5520 6.8702 6.0637 5.5198 5.4278 6.0943 5.1772 sebacic acid Sebacic acid 11.2511 10.5782 11.0216 11.0440 10.6327 11.2128 10.9754 11.5047 12.1232 11.4580 10.8598 10.6188 10.6636 10.5674 10.0818 10.3753 9.8160 10.6343 10.7029 11.0837 10.7510 11.2931 10.6021 10.7774 10.8338 10.6294 10.6812 10.3688 11.1339 10.2460 (S)-lactate Lactic acid 5.9864 5.8336 5.8653 6.2675 5.8785 5.8111 6.6305 5.5930 5.2129 5.7861 5.2296 6.0771 6.2725 5.1316 5.3865 5.9128 5.5944 6.3165 6.0855 5.7427 5.7868 5.3335 5.9587 6.1122 5.3979 5.6684 6.2267 6.2719 5.4931 6.8827 (S)-malate(2-) Malic acid 14.3028 13.9962 13.3903 13.7869 13.9786 14.2304 14.1190 13.9189 13.6839 13.8644 13.7361 13.6622 14.3409 13.6993 13.8006 14.1054 14.4384 14.1076 13.7132 14.1194 14.0681 14.0436 14.0364 13.8750 14.2360 14.3934 14.3040 14.3134 14.4361 14.4601 sn-glycerol 3-phosphate sn-Glycero-3-phosphate 8.5182 8.1908 8.3808 8.4466 8.6879 8.2138 8.4298 7.9817 7.1328 8.4949 9.1481 9.2025 8.1552 7.6792 8.1530 9.1053 7.9073 8.5487 7.9436 7.8291 7.5050 7.8598 7.4977 8.4608 8.4076 8.9573 8.5127 9.6635 7.8609 10.2331 spermidine Spermidine 6.2858 6.2725 6.4015 5.7904 6.3818 6.3629 5.6907 5.8609 5.5061 6.3437 6.5075 6.5285 5.8544 6.3379 6.7010 5.9390 6.6039 5.8625 6.2453 6.0342 6.2626 5.8252 5.6693 5.6548 6.7259 6.7973 6.6661 6.9224 6.5788 6.5480 spermine Spermine 6.4257 6.3827 6.7023 6.1295 6.8270 6.2730 4.9024 5.6370 5.1711 5.1774 5.5035 4.8709 6.7736 5.4700 5.4041 4.9874 6.2944 6.2277 5.6820 6.2205 6.4779 5.9709 6.4590 5.8538 4.4740 4.2908 5.7538 5.2912 4.8474 4.4581 suberic acid Suberic acid 7.9232 7.7518 8.3845 8.3647 8.0993 7.7173 8.5347 8.5488 8.3885 7.8390 7.8667 7.9288 8.4075 8.8001 8.3152 8.1422 8.0271 8.3349 8.0573 8.5975 8.3435 8.2069 7.8943 8.6996 8.4271 8.5534 8.7517 8.2126 9.2026 8.1972 succinate(2-) Succinic acid 5.7641 6.2531 6.2701 5.9803 6.0083 5.9708 5.4882 6.1899 5.7202 5.5636 6.7346 5.0719 5.5914 5.7536 6.3206 5.7994 5.8599 5.5590 6.3618 6.7192 6.8757 6.3900 6.7012 6.9873 5.3517 6.1296 5.8411 6.6144 5.9973 5.9703 sucrose Sucrose 8.2282 7.6234 8.1764 9.1003 8.1253 7.7364 7.6714 9.3455 6.8181 8.9809 8.1707 8.8993 8.8171 8.5855 7.3249 7.9416 8.1159 9.5274 8.2612 7.7910 6.6780 8.7881 7.5484 8.5305 9.0689 9.2650 8.7796 10.0183 8.7571 9.6074 synephrine Synephrine 5.3101 5.7276 6.4640 5.3921 5.4418 5.7069 4.9485 5.1286 5.4631 5.5848 5.9412 5.0428 7.2199 6.1895 6.5001 6.6499 6.3277 6.4618 5.5827 6.6007 6.7313 5.9073 4.8245 6.6478 5.3343 5.4842 6.7213 6.0790 6.4188 5.9329 taurine Taurine 17.8100 17.8400 17.7961 17.7893 17.7365 17.8674 17.6940 17.6266 17.6365 17.6320 17.7448 17.7602 17.9731 17.8561 17.7215 17.9466 17.7681 17.9059 17.8214 18.1492 18.0636 18.1160 17.8142 17.8257 17.9594 17.9804 18.0329 17.8990 17.9933 18.0091 tetradecanoate 4.5392 5.1703 4.8556 4.4700 4.9063 4.7877 5.1357 4.3722 4.8621 3.9770 4.8558 4.5756 4.2904 5.1492 4.8182 5.4539 3.9895 4.9629 4.6734 4.7317 4.9588 4.8032 5.7106 5.3887 4.5456 4.6046 4.7968 4.8671 4.4390 5.1434 Theanine N(5)-Ethyl-glutamine 6.6190 6.3791 6.5976 7.4506 5.9632 6.6476 5.0773 8.1770 7.2126 6.7969 6.8229 4.8492 7.1456 6.6055 6.2876 5.7829 6.2299 6.9100 6.5486 6.3903 5.4377 6.8366 5.6115 6.8715 6.7375 7.0284 6.6276 7.4468 7.8024 6.0503 theobromine Theobromine 5.8735 6.1088 5.9104 4.8516 5.6326 6.0981 7.6036 6.0580 5.0037 6.3317 5.6987 6.9555 5.7207 6.7202 6.1953 5.8178 6.0439 6.2866 6.5090 6.8094 7.5543 6.0599 6.4783 6.4511 5.3663 5.9054 6.3736 6.2170 6.5020 6.0710 theophylline Theophylline 8.4177 8.2058 8.2935 8.1108 7.8794 8.6516 7.6655 7.9933 8.3260 8.3464 7.9353 7.9784 8.3964 8.6353 8.5841 8.4236 7.8957 8.6237 8.5210 8.5674 8.4039 8.5784 8.2784 8.3493 8.3045 8.2498 8.2282 8.3393 8.1227 8.1220 thromboxane B3 TXB3 5.5757 5.3804 5.2134 4.9927 5.5409 5.2695 5.5436 5.2007 5.4021 5.9986 6.0234 6.6765 6.3024 5.4661 6.2863 5.7439 6.7043 5.9896 6.6101 5.9304 6.3499 5.6376 6.3484 5.1052 6.0884 5.6298 6.3278 6.1274 5.0396 6.1339 thymidine Thymidine 8.3987 7.8551 8.0857 8.3546 7.9208 8.3088 8.4950 8.4300 8.4029 8.3132 7.9086 8.1542 8.4300 8.2385 8.7004 8.8887 8.9250 8.2379 8.2879 8.1838 7.5314 8.0086 7.4455 8.5531 8.5490 8.6591 7.6491 7.9180 8.7192 8.4114 thymine Thymine 3.4182 4.0780 3.9360 4.5839 4.7966 3.5725 4.2784 5.2281 5.8394 5.8284 4.9760 4.1525 7.0379 7.9640 6.6882 6.2120 4.9189 6.8630 6.2261 7.7574 7.5189 7.2600 5.2495 8.1033 3.9742 3.8989 5.0387 4.2702 5.2790 3.6068 trans-4-coumaric acid 7.6894 7.5383 6.7315 7.7090 7.8209 7.2996 9.3352 9.3609 9.5483 9.1307 9.4347 9.0969 7.3130 6.9167 7.0138 7.0389 6.7570 7.1888 8.0585 8.1662 8.0759 7.9737 8.2386 7.9436 8.1905 8.1901 8.4599 8.3346 8.0177 8.3764 tridecanoic acid Tridecylic acid 4.7667 5.8467 5.2136 5.1341 4.8914 5.3575 4.5325 4.5471 5.5086 5.2853 6.3807 5.9396 4.5850 6.4233 7.2934 6.8623 5.6648 5.1340 7.1051 6.1969 6.4109 6.8179 6.9552 5.6430 5.7773 5.6644 4.1649 5.0836 4.1008 5.2716 trimethylenediamine 1,3-Diaminopropane 6.4466 5.8973 6.1651 6.7845 5.9696 6.2733 6.2321 6.4924 6.0409 5.5843 6.4128 6.4418 6.8654 7.2823 6.6213 7.0043 6.8017 7.1570 6.6295 5.8415 5.7064 6.4957 6.4040 5.2680 6.8252 6.5523 6.1838 6.2601 6.4816 6.3720 UDP-alpha-D-glucose 7.1982 7.6862 7.9702 6.4045 7.4325 7.6613 9.8318 10.6760 9.4529 8.7947 12.2321 10.1717 6.4465 7.2326 7.3486 7.0545 5.9184 6.6929 6.9745 7.4160 6.8603 6.5395 5.6408 8.1597 6.5192 7.0442 7.3756 7.9067 7.6782 7.2177 UDP-alpha-D-xylose UDP-D-xylose 6.0253 6.0137 6.4045 5.4778 5.9021 6.2027 6.5702 5.7629 6.0004 6.1121 6.0370 7.1240 4.9760 6.8017 6.8330 6.0697 6.2870 5.3745 5.7486 6.1621 6.3919 5.9907 6.4229 6.3469 6.5009 6.5264 5.7992 5.7257 5.9435 5.8832 uracil Uracil 9.0184 8.5583 8.4979 8.7076 9.0702 8.6616 9.0393 8.6246 8.5235 7.8008 8.8256 8.4846 9.1633 9.3914 9.1586 9.1497 9.3409 8.9506 8.3428 9.2323 9.3808 8.9502 9.2663 9.0290 8.4499 8.5829 8.8535 8.3153 8.7717 8.4294 urea Urea 6.3817 6.3096 6.4509 7.3784 5.9872 6.6109 6.3638 6.7711 6.1756 6.0767 6.2715 6.1494 6.7591 7.4817 6.7627 5.9837 7.0416 6.7196 5.4164 6.3052 6.8509 6.4463 7.2262 6.2126 6.1240 6.4868 6.9744 6.4641 6.2675 5.9838 urocanate Urocanic acid 5.8833 6.1629 5.7481 6.9780 6.0608 5.6956 7.3300 6.6618 5.9850 6.3900 6.2117 7.2636 6.1925 6.7255 6.3278 6.3496 6.3548 6.2918 7.9019 7.1475 7.0154 6.9789 6.7294 6.6479 6.3032 6.3247 5.9722 5.7479 6.4454 6.3129 ursodeoxycholic acid Ursodeoxycholic acid 8.3847 8.3161 8.6667 8.2524 8.9717 8.0720 8.4846 8.8759 8.9130 8.1976 8.1802 8.7483 7.9788 8.2452 7.6884 8.4076 7.5246 8.5473 8.5215 7.6507 6.6593 8.2193 7.7857 7.5812 9.6304 9.0429 8.1761 8.6208 9.0285 8.7735 UTP UTP 6.1741 6.7709 6.3556 6.7966 6.3897 6.3120 6.1882 6.2055 6.4338 5.2920 6.1650 5.4082 6.4844 7.3351 6.6506 6.8226 5.2041 6.9754 7.6109 7.0244 7.0791 6.9000 6.8405 6.2893 5.7170 5.7854 6.0265 5.8940 6.4422 5.7058 xanthine Xanthine 9.4655 9.4015 7.6907 8.7140 9.4798 9.2148 9.8317 9.9568 8.9001 9.6016 10.2500 8.9023 7.4511 7.9061 9.0077 8.2818 8.6389 7.7593 8.1018 7.9813 8.1888 7.6837 8.8708 8.2716 8.5478 9.7159 8.2579 9.9245 8.6899 9.5167