#METABOLOMICS WORKBENCH qic2005_20190710_095458 DATATRACK_ID:1764 STUDY_ID:ST001218 ANALYSIS_ID:AN002031 PROJECT_ID:PR000817 VERSION 1 CREATED_ON July 19, 2019, 5:18 pm #PROJECT PR:PROJECT_TITLE Wild type versus TRACK Mice on regular chow and Vitamin A deprived diet PR:PROJECT_TYPE MS-based metabolite profiling PR:PROJECT_SUMMARY Kidney cortex tissue from wild type mice and transgenic TRACK (TRAnsgenic Cancer PR:PROJECT_SUMMARY of the Kidney) mice fed on a regular chow or vitamin A deprived diet were PR:PROJECT_SUMMARY analyzed PR:INSTITUTE Weill Cornell Medicine PR:DEPARTMENT Pharmacology PR:LABORATORY Gudas/Gross laboratory PR:LAST_NAME Chen PR:FIRST_NAME Quiying PR:ADDRESS 1300 York Ave PR:EMAIL qic2005@med.cornell.edu PR:PHONE 212-746-6250 PR:CONTRIBUTORS Johannes van der Mijn, Quiying Chen, Francesca Khani, Steven S. Gross, David M. PR:CONTRIBUTORS Nanus, Lorraine J. Gudas #STUDY ST:STUDY_TITLE Wild type versus TRACK Mice on regular chow and Vitamin A deprived diet ST:STUDY_TYPE MS-based metabolite profiling ST:STUDY_SUMMARY Kidney cortex tissue of wild type and TRACK (transgenic cancer of the kidney) ST:STUDY_SUMMARY mice fed on a regular chow or vitamin A deprived diet were analyzed ST:INSTITUTE weill cornell medicine ST:DEPARTMENT Pharmacology ST:LABORATORY Gudas/Gross ST:LAST_NAME Chen ST:FIRST_NAME Quiying ST:ADDRESS 1300 York Ave ST:EMAIL qic2005@med.cornell.edu ST:PHONE 212-746-6250 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 16 ST:NUM_MALES 16 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6 SU:AGE_OR_AGE_RANGE 24 weeks SU:WEIGHT_OR_WEIGHT_RANGE 20-30 gram SU:GENDER Male SU:ANIMAL_HOUSING Research Animal Resource Center of Weill Cornell Medicine SU:ANIMAL_FEED regular chow (#88406, Harlan, Madison, WI) or VA-deficient diet (#88407, Harlan) SU:ANIMAL_WATER regular water #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track1 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track2 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track3 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track4 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track-VAd1 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track-VAd2 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track-VAd3 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α track-VAd4 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype wt1 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype wt2 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype wt3 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype wt4 Treatment:Control-chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype WT-VAd1 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype WT-VAd2 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype WT-VAd3 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Wildtype WT-VAd4 Treatment:Vitamin A deficent -chow Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Pooled quality Control sample rqc1 Treatment:N/A Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Pooled quality Control sample qc1 Treatment:N/A Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Pooled quality Control sample qc2 Treatment:N/A Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Pooled quality Control sample qc3 Treatment:N/A Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Pooled quality Control sample qc4 Treatment:N/A Ion Mode=Negative SUBJECT_SAMPLE_FACTORS Pooled quality Control sample qc5 Treatment:N/A Ion Mode=Negative SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α p_track1 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α p_track2 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α p_track3 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α p_track4 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α P_track-VAd1 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α P_track-VAd2 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α P_track-VAd3 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS constitutively_activ_HIF1α P_track-VAd4 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype P_wt1 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype P_wt2 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype P_wt3 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype P_wt4 Treatment:Control-chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype p_WT-VAd1 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype p_WT-VAd2 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype p_WT-VAd3 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Wildtype p_WT-VAd4 Treatment:Vitamin A deficent -chow Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Pooled quality Control sample p_rqc1 Treatment:N/A Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Pooled quality Control sample p_rqc2 Treatment:N/A Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Pooled quality Control sample p_rqc3 Treatment:N/A Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Pooled quality Control sample p_rqc4 Treatment:N/A Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Pooled quality Control sample p_rqc5 Treatment:N/A Ion Mode=Positive SUBJECT_SAMPLE_FACTORS Pooled quality Control sample p_rqc6 Treatment:N/A Ion Mode=Positive #COLLECTION CO:COLLECTION_SUMMARY Pieces of organ tissue were snap-frozen in liquid nitrogen CO:SAMPLE_TYPE Kidney #TREATMENT TR:TREATMENT_SUMMARY After weaning for 2 weeks all mice were randomized to a Vitamin A (VA) TR:TREATMENT_SUMMARY sufficient regular chow (#88406, Harlan, Madison, WI) or VA-deficient diet TR:TREATMENT_SUMMARY (#88407, Harlan). Mice were sacrificed by cervical dislocation after 24 weeks to TR:TREATMENT_SUMMARY harvest the organs. TR:TREATMENT vitamin A deficient diet (#88407, Harlan) TR:TREATMENT_COMPOUND chow diet TR:TREATMENT_ROUTE oral TR:TREATMENT_DOSE ad libitum TR:TREATMENT_DOSEDURATION 24 weeks TR:TREATMENT_VEHICLE none TR:ANIMAL_VET_TREATMENTS none TR:ANIMAL_FASTING Mice were fasted overnight prior to sacrifice #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After washes in cold PBS, samples were lysed by three cycles of bead-beating in SP:SAMPLEPREP_SUMMARY 80% -70 ᵒC methanol: water using a tissue lyser cell disrupter. Proteins were SP:SAMPLEPREP_SUMMARY removed from the extraction mixture by centrifugation to yield the metabolites SP:SAMPLEPREP_SUMMARY for analysis. The metabolites were dried in a speed-vac, and stored at -80 ᵒC. SP:SAMPLEPREP_SUMMARY Prior to measurement, the metabolites were solubilized in 0.2 M NaOH and SP:SAMPLEPREP_SUMMARY subsequently analyzed by LC/MS and LC MS/MS #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Aqueous Normal Phase CH:CHROMATOGRAPHY_TYPE Normal phase CH:INSTRUMENT_NAME Agilent 6550 CH:COLUMN_NAME Cogent Diamond Hydrideâ„¢ HPLC columns, MicroSolv Technology Corporation CH:FLOW_GRADIENT linear CH:FLOW_RATE 0.4ml/min CH:COLUMN_TEMPERATURE 25 CH:SOLVENT_A 50% IPA CH:SOLVENT_B 90%ACN #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS MS only molecular feature extraction Agilent MassProfinder 8.0 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples track1 track2 track3 track4 track-VAd1 track-VAd2 track-VAd3 track-VAd4 wt1 wt2 wt3 wt4 WT-VAd1 WT-VAd2 WT-VAd3 WT-VAd4 Factors Treatment:Control-chow Treatment:Control-chow Treatment:Control-chow Treatment:Control-chow Treatment:Vitamin A deficent -chow Treatment:Vitamin A deficent -chow Treatment:Vitamin A deficent -chow Treatment:Vitamin A deficent -chow Treatment:Control-chow Treatment:Control-chow Treatment:Control-chow Treatment:Control-chow Treatment:Vitamin A deficent -chow Treatment:Vitamin A deficent -chow Treatment:Vitamin A deficent -chow Treatment:Vitamin A deficent -chow 2-Ketobutyric Acid 2322403.484 574974.4929 750321.3928 221244.6133 1312208.927 942391.8808 3142180.866 72424.60778 921627.3685 Taurocholic Acid 4487418.65 745297.6187 415243.3823 266413.2248 30480353.43 6066384.548 820407.6634 340178.6263 3951861.417 1112154.083 2025004.201 217776.3104 646836.4063 338982.0438 399902.4493 2068494.187 Butyric Acid 858579.9788 571446.1832 1437921.329 725677.8398 484073.785 630787.5734 1716996.722 462987.0143 476489.5187 590384.7492 490516.4636 455699.3161 396858.6061 480577.6108 676750.1198 484168.3101 Melibiose 4885628.056 3719608.151 1214369.384 1383674.159 2461016.064 2638806.91 3151355.127 859762.1443 1093447.998 9157811.047 Bilirubin 318907.7968 255914.9232 112684.6503 45168.98202 33226.99029 33987.48306 116598.4609 49546.47611 57855.46309 11064.85075 116488.371 21797.57844 20856.96627 Creatine 7031099.33 7370541.687 6692832.409 6689159.975 6132387.841 9098093.291 7949243.363 6030861.854 9232113.516 7138597.871 7561031.927 6544795.761 6771867.736 7524563.393 6734575.821 5442701.256 Pipecolinic Acid 27488.17395 12296.65943 182707.3405 20559.51854 35615.60199 72547.27182 349109.5635 41231.75287 51327.98312 65189.10537 47384.20954 54465.12318 56651.40411 81869.65425 76278.21183 36398.52694 Aconitic Acid 2533035.242 1880115.885 2057161.981 1728044.374 5800821.582 2102349.484 1100942.788 1600778.361 1787973.692 608965.7191 853832.6172 1918378.779 587843.946 904136.2925 2229011.712 2'-Deoxyguanosine 293703.5287 219919.5008 332498.7715 234545.7705 182815.9824 198871.2586 464947.9502 183828.5857 234647.2991 349441.1145 255412.7664 195786.0366 412574.8543 211936.1099 261383.7804 291929.3313 Cytidine 155058.8443 123545.7704 135182.2819 134529.7887 139675.2002 136777.6195 133405.0553 127662.5896 110979.5504 136260.4158 52683.10386 115057.2992 60583.47042 64260.64465 72092.02917 109488.8305 Citric Acid 265247918.5 192278763.8 241659887.3 227967534.3 336009825.3 283247356 1396240.955 209632165.2 47862847.65 235785876 153984366.4 136779061.6 228952154.5 153682166.6 183496319.1 243691598.5 Xylose 494767.6773 415023.6378 1323786.184 314262.2713 356186.8094 491153.0844 2343944.365 234829.8723 692277.9826 549568.2352 447990.9657 443485.481 414638.0962 310895.9754 250577.8624 400988.4938 2'-Deoxyadenosine 332679.2389 21588.74642 708204.3005 22301.74105 298933.3821 35132.70342 885198.7508 286830.5705 47516.10734 63724.63122 66125.7265 56213.62879 20611.44405 124454.5513 Galactitol 3288905.591 1957615.385 5077980.053 5002164.032 5483402.78 2791934.801 9747553.9 1944214.277 2764156.29 3699628.393 4057079.471 3308383.365 20006594.73 2579027.037 2426512.999 3635894.366 4-Aminobutanoate (Gaba) 83931.62315 42718.57335 65617.22963 57417.75799 61519.18611 63914.18404 49719.14751 36272.4857 72390.06433 37260.98019 36180.31347 32735.33694 40829.88258 13934.54118 10598.12738 12648.23247 Glycerylphosphorylethanolamine 3410490.646 4876102.128 5266030.147 5312951.306 2256705.957 3487730.81 4753322.307 4275980.613 3030011.843 3982854.941 3119905.347 3954595.308 5758473.494 5587269.714 5980900.104 6798133.494 Glycolic Acid 444758.105 522175.5647 996427.595 448142.2893 462229.2906 565981.5583 1080238.307 415295.2339 506326.3876 539813.3802 619682.4382 696202.5489 1046132.658 660469.418 419827.2963 807204.0466 Homovanillic Acid 1787413.403 605887.7085 2490631.128 1107385.723 2320242.182 1805298.573 1858105.875 913363.4466 231192.2729 510288.4327 341532.2253 207498.8683 1696754.277 697155.2886 522984.0308 1965069.728 Glyoxylic Acid 1185168.663 1077483.025 2787842.913 2494509.784 1325445.197 657536.683 1708775.322 805122.572 1504196.866 1174331.809 1279216.93 1488286.577 1644018.876 2156303.512 738601.8436 2482752.831 Folic Acid 23680.29961 37681.06899 21075.53752 19930.71234 19572.79527 21140.12676 25008.76505 25429.10425 20164.93355 18723.18258 26334.96244 18564.00348 18540.59652 25495.42519 15335.05076 14891.03455 Fructose 6-Phosphate 84099.26 79546.18603 78643.53218 94554.49688 71502.36444 101883.577 93654.98701 79810.45167 109847.4756 103007.5779 120716.9737 95866.13327 76756.01906 91033.64083 87798.6369 94771.43053 Gsh 22105594.13 8883796.786 22576242.9 21528492.89 77299161.25 81816984.22 45054890.86 32121807.44 6689055.564 4880764.769 2815605.964 3679090.93 13580521.95 5389672.705 10614515.21 12825809.57 Sn-Glycerol 3-Phosphate Bis (Cyclohexylammonium) 1220208.297 1670085.58 3516203.845 2808091.023 3504945.664 4284989.981 3293763.222 1717160.907 5434981.687 5744139.198 8382772.593 1997444.897 4478044.267 4793328.191 2633394.279 1594894.91 Guanidinoacetic Acid 272974.7152 145102.2759 171845.5438 138101.9477 362437.9493 441593.1396 224234.8788 164040.1718 239590.1131 203585.2365 179403.2956 192783.7283 175523.3595 103436.4049 114892.4558 236104.4624 Homogentisic Acid 50462.92429 160843.4696 75832.70742 269773.2848 146425.5929 220806.6115 127667.8604 236091.9948 170984.9026 49907.42615 241884.5279 59297.48209 296626.0192 58608.5993 190409.8559 229709.147 Fumaric Acid 5362432.913 2524457.266 1266412.944 806341.6809 5286286.125 8953183.316 2662572.183 2631934.154 4092617.959 4661868.477 7860744.702 3688013.151 3776427.341 4941765.841 3064584.243 2176932.757 Glycocholic Acid 200261.4409 115166.7314 138998.491 156476.6122 640038.0474 774894.9807 166276.3358 118814.1153 197442.5342 142503.7637 143721.7357 130108.0094 183028.3749 143279.5407 169135.8699 92432.06384 Glyceric Acid 1979161.308 1584343.966 1158995.999 985486.4062 1015327.428 1093227.488 1348842.298 1188016.316 1896383.18 2153016.34 2646190.749 2017409.108 1547986.069 1800354.588 1541034.192 2164481.94 Malic Acid 60665903.06 37728673.36 27999049.17 13091936.4 23316366.86 86361457.43 29706868.6 21527755.06 39855664.34 30010832.56 59663572.19 33155391.77 30175331.62 46327984.26 30075685.51 16721162.52 Tyrosine 21404594.59 22455447.94 17377265.35 17209036.5 18930467.14 30320106.08 13182555.41 15324608.76 25037893.68 25699280.65 29561321.92 17445834.25 17564919.89 16490164.68 14221941.87 24473449.62 Alanine 6965764.591 8197223.838 6830126.351 7591509.588 6003456.772 7390480.855 7601234.577 6864543.049 6913377.536 6882035.324 9082331.788 7917096.715 6841310.586 7356206.305 7019643.028 7083133.946 Proline 2262057.556 2585470.494 2440290.37 2347199.628 2225889.236 3505167.403 1896614.898 1952078.154 2753960.784 2533271.785 3232961.706 2001539.194 2333237.555 1763339.012 1371884.117 1691137.826 D-Mannose 2372631.535 2416501.254 1905472.398 2289499.843 2186621.244 2651133.991 1896819.186 2312446.389 1595206.822 1911644.611 1846971.892 1574596.642 1565972.185 1410074.097 1136226.137 1277667.571 L-Isoleucine 16639230.53 22388139.75 19500503.34 16406385.23 17023552.47 18890562.22 8209177.544 15189429.8 30495766.55 26026192.41 26551372.17 19228755.14 22951898.61 15468185.08 14045961.14 15293367.72 Inosine 5'-Monophosphate (Imp) 5105599.705 3676349.964 4577987.664 4898857.667 3014849.535 5761736.739 3475025.59 3788984.992 4762438.104 4864332.572 4814777.559 3298598.322 3311646.971 3949693.741 4089153.32 2424910.44 Maleic Acid 97695.63954 157506.937 1483710.92 307466.283 70514.46603 33292.77397 107132.1117 227543.9646 76276.05494 65767.20925 85824.66811 58041.14133 81943.82229 84583.79216 100438.7809 413949.7702 Histidine 361172.7609 399114.0493 426855.5666 381418.4513 253091.3822 452716.8906 405380.0863 338996.6329 436483.2891 429075.6085 492440.6659 346793.5414 489185.0036 415197.921 387992.6402 346220.6729 D-Lactose 2273965.335 4845022.195 3576564.661 735630.992 593117.6141 513412.2973 436708.5938 590900.5661 581368.38 513022.9886 695540.5032 554406.6175 710333.6382 454059.467 830335.1572 6403606.44 Lactic Acid 649375572.8 630136265.4 519862635.6 621596427.6 593324485.7 629123694.2 465189086 610526693.8 439076168 527942183.7 495815039 484803612 453653846.4 408962083.9 340163538 393051645.4 Aspartic Acid 45718311.34 53562114.54 42692163.45 40790539.99 28623746.9 32880822.4 32372005.56 33182464.88 39489781.47 41538400.68 48687278.54 38157348.17 38177992.89 48450297.54 59959745.65 31237448.36 Inosine 135941912.7 169050823.4 123090610 132740577.8 87560630.81 83519565.12 76550427.32 132733588.9 129690957.2 155526405.1 117634077 128592715.8 137531558.9 108258411.7 92337476.81 142049067.6 3-Indoleacetic Acid (Iaa) 37781.52663 5798.005754 25379.80132 28160.52829 20574.1466 15206.5384 71823.31385 18659.25286 46746.28037 15696.90847 18534.02234 9377.88728 32926.2087 14621.14796 11372.61844 20266.94229 Phenylpyruvic Acid 31733.07958 10291.36314 20205.39749 9040.804602 177720.0736 20768.54689 46231.30586 9320.826795 7799.603022 7779.59593 Oleic Acid 964792.6721 964601.6418 1073023.842 965628.2893 2719928.611 2361041.269 1131399.613 1203329.289 868174.4512 1615630.152 1007256.143 689716.0452 2001665.26 1897213.896 1805492.984 1403506.116 Oxoglutaric Acid 1932887.264 799124.7495 1778199.443 690565.2888 3962644.677 4866566.76 2138092.347 1028295.12 2233503.261 2283062.719 675060.7745 1996153.817 868325.6905 636500.5983 55890.10579 72043.899 Phenylacetic Acid 601953.7537 408711.7099 14913.41611 12253.38352 40488.65455 85022.46465 427080.5338 314526.5605 327030.1464 68738.18263 596551.1672 22858.55093 197229.6129 328394.8769 601412.6756 D-Pantothenic Acid 5620829.33 3163682.302 3435928.625 5168176.935 2976619.427 3993476.072 5204356.261 5386871.179 2728696.544 3746809.711 2366175.387 2928260.195 4355667.458 3820815.124 3372450.092 4515468.623 N-Acetylglucosamine (Glcnac) 181710.3533 189493.0168 179323.9021 269468.8776 183091.0191 192731.2765 147099.658 142415.5858 240028.9036 466851.2586 236667.0996 155298.1467 446210.3328 195070.1056 286679.7174 329758.3344 Nadp 1465811.502 1087105.581 1640341.214 1457804.623 1011661.911 2436122.285 2170295.16 1490010.903 1473314.156 1725651.218 2230131.483 1834062.564 2065579.85 2982787.412 2921792.817 2163083.19 Palmitic Acid 3235648.869 2489991.792 1820698.189 1371178.642 2279222.946 2268731.172 1922542.259 2833829.249 2789582.764 2738394.479 2050079.751 2770287.552 1989211.268 2421616.548 2155241.923 2899615.631 O-Phosphoethanloamine 2921703.834 3112021.422 4059221.837 3633399.485 2476181.991 4682146.459 3655053.474 3012351.862 3320609.938 3385136.933 3495524.49 2905445.499 3003230.236 2730781.344 2778791.11 2158627.76 2-Oxoadipic Acid 91733.30994 332443.2379 315689.7375 203360.2195 754755.18 Orotic Acid 872216.4995 899489.7261 713067.9402 1928142.06 877950.0958 909982.2827 2068038.927 746637.9336 Mevalonic Acid 632147.134 318559.7741 2832877.096 403212.9936 346841.4059 271073.5868 5643968.529 336139.0448 316536.3944 213478.2643 521476.9881 500499.5862 416494.0475 221059.2451 N-Acetylneuraminic Acid 4518553.184 5044781.661 3649154.728 4684347.167 3072490.483 4965476.641 3573760.373 4685484.487 5297445.144 6645917.669 7243968.698 5754741.674 7540793.481 7605420.829 6143669.872 3291436.942 2,3-Pyridinedicarboxylic Acid/Quinolinic Acid 78774.73586 89976.71814 365332.1799 131877.3571 87082.03966 290201.545 577077.7087 108962.9172 66151.16697 51670.96553 54663.91604 40438.13427 57491.82985 65815.84233 51569.29468 62878.1871 Propionic Acid 158412.3657 122494.4993 124688.2151 73986.10623 72418.36797 89753.48776 81556.44563 109853.1188 224866.6358 65584.41196 137195.3923 162779.3035 86366.52028 199075.4947 97573.87048 124236.9435 Sulfite 1040313.247 111679.4194 513723.9917 553280.923 667416.0584 865337.1568 813489.8773 679650.6589 703354.0604 756124.2732 51775.84688 10283.92888 32588.94797 23531.88202 41894.15886 27101.09745 Protoporphyrin 74256.92475 320830.6572 395501.2495 333376.2119 183953.6099 98089.296 268702.1255 381292.9373 284616.9744 264571.8788 247082.8045 302214.6496 356896.3656 326709.2163 287235.0127 396320.7388 Pyruvate 17755078.73 14266125.26 5490297.875 2311867.377 2967683.859 9439869.743 8802872.018 5290288.076 23872333.23 5910276.211 15438210.46 20549949.97 2389594.714 16701673.01 11554796.44 5241127.591 Riboflavin/Vit B2 143330.3035 102856.5966 217941.8853 134027.4531 120075.8614 147357.6448 413449.8507 134328.5072 254591.2971 179485.1951 130562.1374 170423.119 189482.624 126959.4385 134168.5432 210106.6651 Sorbitol 3288905.591 1957615.385 5077980.053 5002164.032 5483402.78 2791934.801 9747553.9 1944214.277 2764156.29 3699628.393 4057079.471 3308383.365 20006594.73 2579027.037 2426512.999 3635894.366 Taurine 284745868.3 298525907.1 333489692.1 321232505.4 305949118.2 368279512.9 335996845.9 299474862.7 297653883.7 323686793 298015090.3 302027038.6 328359702.3 293655562.4 286775262.5 267579816.5 Succinic Acid 6770497.349 4074966.852 9696535.509 7548531.483 7314074.68 16335009.49 15449184.39 5856906.934 7650757.702 6135229.099 9943028.405 4738436.813 10849007.79 9848037.525 9154540.833 3395176.525 Thiosulfate 710965.6567 1060321.736 1101499.925 961560.1583 1225178.951 2038327.124 1752418.676 841542.6325 300807.0161 879293.1934 1712106.405 559079.5109 1484779.939 1127844.42 1427932.719 961668.4736 Sucrose 1345378.747 2107023.687 870598.7408 1079727.822 895610.6436 1041316.481 911848.8339 1286723.782 1176249.846 965575.3268 931446.1581 1365509.665 1200444.551 900531.4847 1120550.038 1496291.552 Serotonin 18521.62838 20440.78459 23484.58249 36717.24353 16200.29002 26322.03891 5-Oxo-L-Proline 5772762.27 7097645.711 5099029.953 7293618.184 14430649.21 6247815.351 4107888.382 9582296.059 26911002.45 30830494.96 34906225.55 21395419 29642652 47486166.13 34329640 9206704.161 Sarcosine 8394600.923 8870278.382 7885001.354 8148004.021 7420770.743 10708057.55 9277518.682 7044706.872 11170009.71 8343721.971 8915259.05 7938597.798 8223577.848 8729766.598 7811406.388 6553430.901 Thymidine 240137.2072 190184.1691 115876.5603 152797.2751 256663.7156 189947.967 181142.6176 204156.0503 214815.4226 341531.4345 194245.1294 303663.7653 222970.5408 260640.8836 262020.3077 312979.1016 Saccharopine 86320.69307 50815.12787 57444.62009 64340.949 34588.90637 152521.608 46401.18577 48225.07918 40454.1643 31492.93282 42209.96515 41581.44635 28660.79789 29349.52762 32826.94108 16539.02394 D-Ribose 494767.6773 415023.6378 1323786.184 314262.2713 356186.8094 491153.0844 2343944.365 234829.8723 692277.9826 549568.2352 447990.9657 443485.481 414638.0962 310895.9754 250577.8624 400988.4938 Uridine-5-Monophosphate (Ump) 20681661.97 20716732.31 20814973.7 24454692.36 15964378.47 35278733.93 23119314.19 19171482.71 18067015.95 16276679.53 22830866.88 15857172.07 13203106.79 20429322.93 22356594.03 9631234.876 Uric Acid 16715257.86 15913373.1 19732045.84 15843533.44 18251609.5 29591823.1 36881033.79 17050145.75 10004270 14304565.31 13609900.9 16217911.88 13804008.24 12387179.22 14924390.12 19504097.82 Udp-N-Acetylglucosamine 66483786.53 58385905.81 74357996.26 74075587.59 51219953.42 91737858.67 71275645.86 68186313.54 52321972.39 32332025.56 37684546.12 50309156.06 42680806.72 42651351.48 44553985.17 28479167.02 Xanthine 31886969.84 37418206.13 29957256.85 39613401.27 32823877.01 32365610.6 22430796.95 38485964.14 33602124.62 53534620.48 35489871.85 32252250.73 45764782.98 31678205.43 32944870.25 42553561.58 Uridine 5'-Diphosphate (Udp) 190792.9221 206461.7553 56529.26811 225602.9535 50266.19274 443647.3343 344389.5945 239891.2306 343384.8567 195255.5918 364206.7408 261097.2607 167842.6422 341066.3072 321037.8986 63431.03267 Uridine 10680315.38 16088097.32 8586697.517 13141881.56 15505626.59 10235808.35 5439748.563 17064445.76 15665763.09 21597496.8 14740225.59 13658352.03 21171990.13 14828892.3 15646696.97 17023220.54 Uracil 8662282.695 8395355.869 6886490.868 6767941.032 7101521.118 8946599.698 6844282.634 7051643.438 9783647.434 9500175.694 7909192.544 8440077.409 7641626.377 8197056.788 7352735.856 7556254.321 Udp-Galactose 59062722.28 64959672.18 69704735.39 78968508.5 42827862.14 92141043.83 62202371.58 70937872.76 45973422.02 44758307.37 45142439.61 39001644.96 48483303.99 58714403.72 57337190.23 38251232.78 2-Hydroxy-3-Methylpentanoic Acid 1557427.483 1251721.033 866209.6656 1511056.034 1667116.004 1572936.254 1716441.307 1629946.352 876791.6418 1429868.8 481559.9479 899713.7926 1654638.035 1579865.636 465440.9925 1277933.57 3-Hydroxymethylglutaric Acid (Hmg) 4089483.665 6108102.295 6863325.418 3778466.296 2500632.532 2325906.363 2797907.06 3567324.187 2118018.968 2857026.36 2192479.574 1391679.79 2895148.937 3114778.849 3053934.692 2386697.974 2-Phosphoglyceric Acid 714701.2347 669127.5523 1632832.435 1172950.458 1064371.692 1099783.759 1745372.411 1176793.194 1938724.52 3994320.018 3556690.488 2309141.538 3032103.789 2929346.069 2820648.45 3377000.646 2-Methylmalate 5184313.591 6782359.704 8619115.76 8453480.456 1938647.747 2142844.418 9891327.755 4705609.254 5749599.675 5864612.45 3287442.541 7263542.161 11886724.62 8720678.221 7576261.662 9139233.857 2-Hydroxyglutarate (2-Hg) 1554535.17 2445171.02 3820638.98 3545349.54 741524.6061 1129352.302 7353962.061 3124103.421 2296775.991 3035272.953 2325913.54 3255367.726 6378402.799 6434776.739 5376433.464 7394106.805 Estradiol-17Alpha 86763.19366 69599.10333 61307.33605 49974.66882 176589.8478 204348.1872 66700.17825 51713.57606 100849.6124 170419.8593 121203.6121 77293.04963 87260.43032 110864.7526 120220.9485 94799.82461 3-Hydroxyphenylacetic Acid 43708.774 124262.2098 372591.9605 131087.3888 108126.0008 95570.00993 585131.597 163410.2673 164913.128 150628.019 195279.4043 132282.7081 82474.76504 86161.35469 112344.114 152569.9461 Adipic Acid 8813358.351 2405982.548 3561510.382 4739290.082 8245066.167 5931827.736 867649.2798 3606149.027 9630225.827 2785679.91 816637.1911 1213337.909 1925504.452 4563310.347 2069571.954 4655655.086 Dl-5-Hydroxylysine 21056.76686 27342.52692 19655.35094 23668.99285 28668.52312 28063.27544 27683.4326 Dimethylglycine 586598.7803 970105.369 756275.6112 674425.5382 342486.0688 549759.4229 362909.6126 498700.8092 624920.8527 614227.14 750274.3581 560109.1202 505407.8086 846579.9739 778020.2276 200834.0112 3-Methylhistidine 109949.2674 200091.148 283190.045 227486.1934 100140.9308 242608.1696 337651.9482 279611.0055 263338.322 302109.1198 243191.3546 177471.9245 269359.2371 243818.9203 325595.0459 94586.00291 Caprylic Acid 79196.46256 57898.80728 55109.55635 56576.13951 50868.97916 160026.4783 54920.77253 66271.07056 57445.54687 89859.42356 110940.8059 77510.23117 137680.5546 77650.39391 58285.26191 3-Methyl-2-Oxopentanoic Acid 128973.6341 67218.89751 167162.3801 51333.11139 139706.102 186085.6824 2283641.756 148336.6207 106203.4845 207289.474 84459.94065 134502.7588 135379.4996 52787.21442 137712.5806 139094.9541 Ribitol 615832.5494 645836.4816 911842.9361 540387.7326 439752.01 500497.3943 1219343.405 466677.6462 756302.6549 767768.3213 989514.1459 525942.0697 688200.6101 441412.645 437617.0489 376156.287 2-Aminoadipic Acid 5840463.964 11979419.53 10189228.05 8571748.615 1847999.365 4411409.938 3844837.665 5328221.83 2453016.989 3681264.597 1513375.393 994123.6569 1136474.27 3699397.156 2485420.048 1292928.859 N-Acetylphenylalanine 192529.6096 68974.61072 89185.91094 108573.9426 105209.835 196540.496 125444.405 38785.63752 103289.554 189972.1171 119208.4876 19145.32864 69859.62668 56514.48921 84109.24331 90426.24458 5-Hydroxyhexanoic Acid 828816.7778 693349.381 1501755.747 492452.659 884759.4286 1020257.997 1748944.089 376194.6486 688828.9723 877407.902 492679.2751 661188.4436 693795.3005 607106.0648 774330.6744 438852.388 5A-Allotetrahydrocortisol 1138090.528 1826351.019 2346984.008 2257658.117 3291075.336 2501094.688 1047523.147 1264902.946 173103.091 1832823.085 975335.7009 563035.6602 2398187.741 1047291.845 1923848.659 1516051.989 Dihydroorotic Acid 14441496.72 6157846.092 2850790.97 7216212.56 7318560.696 3705758.84 21186975.37 11000005.59 5580267.676 4698992.894 5587101.871 7075705.753 4586105.239 5741386.94 5313146.878 5834388.783 N-Acetylglycine 2037051.444 869623.8896 5486995.093 1038908.02 469549.3834 1147514.161 3154255.61 1980654.526 3149331.569 1312968.489 1423136.338 2481186.506 3052029.32 1048794.759 3293257.377 1348138.798 Methylglutarylcarnitine 302967.6503 348812.7903 588195.807 935691.099 439432.4935 571415.0611 1712379.64 1151153.46 1215116.132 Beta-Carotene 15414.80911 12490.94913 20666.5833 18519.98668 21411.76724 19353.30172 L-Cysteine 413957.1173 3306721.514 1393680.236 6618131.465 101073.3606 199131.1933 166399.5849 4795080.236 51751.87726 1501722.245 148997.1596 123891.9692 8266238.877 768923.6505 2006683.158 5817542.868 Cholic Acid 7717903.437 269177.7053 146277.2883 315492.5104 5403841.412 5266884.68 207331.5834 159643.0765 321407.4041 608037.049 243726.0804 261331.8168 300610.8293 224549.9054 243365.1034 245432.5064 Ethylmalonic Acid 1635970.484 1139718.704 1663863.841 931351.1548 662589.5249 1096957.694 2021801.421 1020637.739 1023797.093 1136704.312 1195371.351 1188467.691 878462.6784 1522292.455 1572911.611 1410355.96 Gluconic Acid 88698256.78 57222654.38 134526807.8 41198958.17 17868735.3 38783799.82 158613714 30767816.62 131206432.1 71589368.38 128143062.6 83944065.51 31252087.43 49913317.9 29370139.39 26219262.04 Citraconic Acid 2267625.792 935497.3761 2157088.045 227327.7581 789336.4972 496295.94 2345802.77 1268192.748 1316317.584 1014363.88 3305425.707 1060389.436 1387620.113 2759113.742 2246401.669 Galactaric Acid 351528.5715 553971.8356 144617.6621 40320.86531 14105.24105 307247.204 190591.9963 49378.6773 1542947.482 28801.21752 1347499.655 289271.0438 53193.93663 1106962.169 311067.4634 10375.37217 L-Glutamine 9944534.258 7100965.402 9765593.2 8178598.058 11399166.45 19289051.41 7207123.477 6466636.427 16262519.96 7562166.089 11578485.83 7616733.152 6525805.769 4725504.092 3822952.938 3139625.777 Cholesterol Sulfate 45714162.28 34234622.65 37649871.24 80589120.07 286073772.2 768733637.1 52198794.85 107325470.5 59959946.12 30525816.73 53715276.69 38370872.89 126043291.6 101418775.7 65647525.22 59360479.7 Fructose 2876202.791 2801545.605 2854284.597 2832752.207 2430303.451 2663229.582 1866399.657 2777745.65 1773845.485 2304248.098 2305071.339 2257954.869 2027926.562 1628235.203 978500.7221 1803557.87 Glutaric Acid 418050.8054 309668.1525 564642.6698 270552.1033 764387.2734 1494718.09 825187.9389 287911.5005 1469286.453 277917.5466 211942.3812 1104273.265 147333.848 223403.4658 171964.1883 120339.7594 Linoleic Acid 1450264.459 1644569.986 1697882.653 1578587.084 1255258.807 937042.4632 559430.4662 558343.8003 1604731.948 3160540.325 1966305.283 1203760.903 1007391.654 1043067.008 939304.2474 707322.0142 Indoxyl Sulfate 17129794.43 10448999.68 76220946.88 31951796.26 17213757.05 3491267.629 114764288.7 13131452.96 15027019.96 7449377.374 11991636.12 4696536.085 9234270.46 11708732.49 5340529.794 4820183.36 Kynurenine 138985.3585 47553.23125 203181.7931 100125.7432 125508.3981 170137.3191 269349.3742 111257.2187 161119.7718 100834.2765 147083.0119 155781.1936 55699.07615 69524.07478 129120.0437 Leucine 16639230.53 22388139.75 19500503.34 16406385.23 17023552.47 18890562.22 8209177.544 15189429.8 30495766.55 26026192.41 26551372.17 19228755.14 22951898.61 15468185.08 14045961.14 15293367.72 Malonic Acid 1866651.09 1068953.528 3987622.279 1095641.425 878148.0447 1418999.995 4171266.742 671605.002 1113863.374 1249017.612 959711.2899 671955.8722 910606.9679 810719.8063 740669.9029 684147.3461 Methionine 4584762.109 5622366.674 4391825.502 4263875.793 4010728.214 5385150.443 2948453.816 3960855.769 6300334.35 5851248.787 6750211.447 4237394.275 4591765.182 3587641.888 3366595.508 3994406.702 Hexanoylglycine 24794441.4 16694770.64 114936820 20863352.05 10778475.84 6529281.898 136911333.9 12519982.19 12671022.59 20496718.19 18217621.18 14434443.48 32350344.06 15697487.68 22563815.57 19943161.43 Hippuric Acid 1544488.127 735436.0147 2164026.211 2083847.662 494911.7985 534030.52 6002676.088 652323.8943 603930.2563 1216646.29 2362184.882 2994175.949 1473640.003 508868.7391 767165.5403 961844.2518 Kynurenic Acid 491020.5719 342151.1201 1099904.541 219070.4654 291317.011 601974.5655 279109.5323 107167.0801 170599.5124 336626.3607 473516.2784 796945.1762 286618.2494 95711.8641 392959.4012 Taurolithocholic Acid 244532.8669 222954.5585 65396.51515 153717.5697 83182.95304 69194.01986 242604.5402 406116.9555 242079.8799 175400.2295 131461.3276 241134.1856 55002.85623 97008.68807 86872.16968 125174.1988 Hydroxyisobutyric Acid 12139625.33 15135917.55 11297605.25 11669939.57 11922495.19 14858102.99 9320437.2 12955678.85 8038020.774 15060111.18 9441452.826 6581520.456 12086459.83 15361598.15 13251535.39 7515018.325 Cysteine-S-Sulfonic Acid 571530.8327 5185512.219 567877.0543 1054499.848 316493.0682 130061.3651 179199.5437 345097.1251 168026.4084 644948.3888 8067649.166 516194.523 1089058.995 4848975.647 1754254.935 250558.1428 3-Hydroxykynurenine 116664.4742 237179.6269 385941.8345 273615.2177 132966.1698 175044.3456 153317.402 238213.5793 82707.51636 222879.2384 210031.1673 101691.3179 159735.5879 201440.0629 220127.2351 4-Hydroxyphenyllactate 1787413.403 605887.7085 2490631.128 1107385.723 2320242.182 1805298.573 1858105.875 913363.4466 231192.2729 510288.4327 341532.2253 23151.12321 1696754.277 697155.2886 522984.0308 1965069.728 Lithocholic Acid 88106.69699 36161.98596 77598.99804 35865.89525 93808.87183 122387.3488 68861.54775 66503.24431 95907.43405 82217.56804 115101.9761 122241.159 134323.9026 86537.69033 47867.3888 51327.01188 Mannitol 3288905.591 1957615.385 5077980.053 5002164.032 5483402.78 2791934.801 9747553.9 1944214.277 2764156.29 3699628.393 4057079.471 3308383.365 20006594.73 2579027.037 2426512.999 3635894.366 N-Acetylalanine 3271941.555 3557336.863 4305280.093 4099108.81 2425481.433 2879936.697 4780524.26 3910923.303 3083062.956 4708920.557 4954052.515 3395848.883 3684247.952 4884017.011 5090130.569 5968365.431 1,9-Nonanedioate 2137721.906 936276.0098 4513077.881 650511.846 1441159.075 591349.7115 17020179.98 1902989.1 2341752.334 1830748.21 1590392.933 1105879.319 2988189.009 705117.7598 818845.3402 1193927.002 Orotidine 713872.3477 425478.6603 1527943.895 810582.2015 734451.0135 919739.965 2542698.599 714883.8311 506436.6986 627959.6253 596027.2123 445711.2825 667470.5388 568581.605 511918.9498 694809.4402 Myristic Acid 89418.87565 64288.39078 55878.57153 45135.82004 115864.4477 91938.42979 57975.54555 68563.7856 79066.39299 95294.95433 73001.84638 76474.40012 77440.04615 97157.72678 84242.55532 87900.30758 N-Acetylaspartic Acid 4227943.793 5114362.204 8052932.678 4848020.124 2309145.565 4512813.781 8169028.963 3741040.404 2910884.341 2039623.492 3405444.378 2343161.008 2238707.211 3182749.874 2315114.552 1550703.088 Phenylacetylglycine 18596164.2 4586669.33 58349237.16 16966424.7 8377258.882 5381707.709 68818087.77 9771252.079 3733055.955 7603327.203 12738290.65 11097080.93 9099350.772 5303425.568 4396619.132 10538360.38 3'-Sialyllactose 148349.3161 162724.4098 211166.3667 96059.49 83923.04474 13639.3882 201329.4975 95860.34859 89399.33375 65250.85856 22475.89679 86813.97023 68282.22872 32801.20891 57222.77069 230951.3047 Stearic Acid 2706821.474 2105959.684 1446042.897 1046261.651 1304519.779 1388644.512 1474173.82 2464025.357 2362898.234 1898688.128 1453349.432 2311796.45 1206979.995 1563495.083 1379078.834 2077580.201 N-Carbamoyl-L-Aspartic Acid 4526921.401 4392199.333 2868987.984 11424235.13 326569.5088 473515.9995 6174717.969 826719.7124 26253331.53 30358604.59 24713503.44 23988936.75 11074766.96 5486511.164 5575666.64 1408239.466 Pimelic Acid 451017.2188 362610.7274 774858.561 233667.8912 113318.5919 193495.811 1060742.508 172706.0254 337048.8962 240643.1275 382159.7315 385922.7887 194978.0142 347596.0955 263076.908 163988.5855 Xanthurenic Acid 791647.3776 491141.6756 3180955.889 683173.3084 631230.7567 425834.5138 7702255.78 706374.2461 148195.1008 340860.0987 320807.7366 233007.4535 525528.023 375316.7253 382205.0847 455071.1263 Ribothymidine 39514.56512 14085.34135 81876.83024 18414.30522 49835.73643 51598.91796 161633.7093 11719.65413 24232.55562 18485.94061 51840.20453 39945.84312 66055.26116 43845.69172 13826.70267 36009.60823 Suberic Acid 605335.0728 532533.521 283281.7052 138200.7535 67523.04366 252626.1074 481286.2481 188276.6968 337844.5229 172662.7064 147064.8355 370766.5691 108742.847 182365.1207 238723.8403 88693.3028 Taurodeoxycholate 1551298.053 365413.7934 309444.9823 104868.5051 17999068.48 1159697.514 1149387.591 317514.159 3232201.352 1552746.713 2615716.789 209232.7304 666422.9353 544285.0869 519265.5093 2639368.502 Nad 27668491.38 21475051.94 25915010.87 27387713.96 26745119.52 32526953.25 38677313.41 29570634.47 12542184.78 20301514.82 17840638.5 24309802.45 32405502.22 34548439.23 40281010.15 32537871.92 Succinoadenosine 4502952.388 4213451.643 1374847.103 1327884.081 885822.651 3126646.099 1594424.977 1625100.147 2634019.426 1769856.876 4845038.559 2078221.602 1035493.387 2170939.583 1457560.823 548669.7981 Tryptophan 6188420.634 5789747.541 6411373.518 5882242.884 6577090.179 9842141.569 5845551.842 6237052.815 6561582.25 7299035.94 8097774.95 5264035.437 6744978.676 5793588.371 5462416.752 4849507.38 S-Adenosylhomocysteine 781329.3906 806161.4291 740884.4818 792540.0939 625376.1813 866662.4032 1267283.483 861567.7515 1578504.875 2119431.715 2414690.022 1304465.986 2085129.359 1949941.883 1410246.962 1463555.136 Ferulic Acid 32367.47253 19600.87201 107048.339 156047.3833 36596.01849 28119.98735 64944.85019 Tartaric Acid 293215.5031 372209.0333 368242.1187 284495.9519 693106.7878 1423215.227 7576824.354 1513770.461 247622.6475 231974.5541 323745.941 238852.3159 1106860.861 1526932.665 2355982.065 1036711.168 Trans-Aconitic Acid 2100334.653 691274.1548 685864.3363 749865.126 1604857.965 1804116.578 1626779.827 841048.4279 958661.8352 579296.7198 939018.5439 1301553.379 1084771.559 1468882.177 1265713.107 674891.8302 Farnesyl Diphosphate? 703476.5465 559225.3143 59750.41582 56841.31643 336012.0917 433113.7279 48807.72546 458446.2175 665134.4483 477027.8896 598255.5287 633605.463 288132.5359 48347.60666 43279.36961 476631.1534 Hypotaurine 2858915.515 906893.8251 1236749.712 1399976.498 1853834.991 1129892.818 608118.2314 525903.5338 408968.4466 430417.7062 631065.364 603507.964 334233.8372 312436.4565 306056.9685 219848.3711 3-Sulfinoalanine 323633.9014 946197.7041 417278.845 1207900.095 231808.2293 207002.3929 200836.4562 1065500.012 219292.2294 725919.9901 638531.8605 410580.5161 1484463.675 409753.4478 564282.1255 1156112.292 Biliverdin 201665.3685 161081.5646 253736.4005 382062.9792 341171.9785 292819.0311 231191.5171 286269.9446 136622.331 268714.0448 172148.1869 202490.9756 332378.1121 199250.4319 226967.5949 606210.9638 Arachidonic Acid 883441.8445 898728.7973 1369035.158 1110477.394 1772887.567 1305672.401 1153479.211 1038704.177 1526444.977 1592529.192 1271564.518 1231303.955 1887409.114 1463441.669 1098642.01 1110908.242 2'-Deoxyguanosine 5'-Monophosphate (Dgmp) 23956365.07 21646362.78 29622623.19 29991341.38 21410709.88 32224870.35 33217936.54 23516888.74 16635637.14 16524582.55 19354031.43 17845038.45 25590061.43 26587473.9 32596824.93 20419706.96 D-Fructose 2,6-Bisphosphate 149774.5675 113052.1124 543730.899 332704.6177 306343.1855 459969.1117 325015.1254 407456.5693 441818.2324 287022.4228 298937.7228 274404.3629 429776.6557 363570.231 298608.551 336183.8997 Dihydrofolic Acid (Dhf) 16539.37941 54918.38058 36302.15352 25359.96132 25994.94602 23852.04929 44169.70576 83556.49588 35464.10853 23589.14908 72973.57204 51699.24096 Sedoheptulose 7-Phosphate 64828.85497 100718.4561 78353.46551 62258.65677 48698.62576 51492.6349 80129.64408 43507.5391 281833.6862 205052.2594 314291.9085 215202.9246 207916.5132 221759.4251 119340.0697 170759.075 Leukotriene B4 531513.1978 520695.8707 370230.9395 258373.1947 334241.395 403460.3767 314327.3089 425620.1929 611382.2437 422362.968 568803.5012 580459.9434 288151.1392 381498.3846 375867.2747 436245.6132 D-Glyceraldehyde 3-Phosphate 141194.3593 207685.3463 279469.9523 311604.5044 60006.2576 97109.81053 212169.1558 200337.1949 38935.46102 50592.86349 48839.37439 42408.77136 33037.41019 33937.87331 12387.01848 21962.09714 Anthranilic Acid 16705.9374 10222.93406 17597.21967 16800.13627 24792.99957 26139.91717 21750.05676 21315.36454 6118.020041 12977.75474 13370.27614 21353.87573 30346.77992 11376.96583 19031.74975 12552.61607 N-Acetylmannosamine 181261.2445 189493.0273 172396.4895 269469.2083 183091.0197 192731.2764 147099.659 141524.8103 240890.7144 466850.9116 220847.2836 155298.1466 444710.2601 195070.0942 288757.4311 329758.3244 N-Acetyl-Dl-Glutamic Acid 4193521.223 5058581.425 6473560.383 3837008.012 830948.0978 2406082.738 5286375.84 3602279.382 1944930.016 1523543.43 3470163.062 1768369.017 1230909.801 2803780.936 1893571.642 1615615.584 Allose 4896571.128 4444008.349 3302013.679 2832752.207 2430303.451 2663229.582 2627086.993 3220740.571 8638443.904 10849271.92 2305071.339 2257954.869 2027926.562 10694116.57 12919734.46 16828894.99 Gdp-Mannose 676254.0487 816792.2049 785159.7578 820374.0254 271052.8935 831426.9113 778285.244 557191.6841 374409.8383 215269.4896 264918.0131 520261.112 264879.5638 331993.801 299545.2995 221887.2097 Methylglyoxal 555389.8748 529774.9689 427499.5287 461696.6524 437644.8059 499222.5117 343236.592 456814.1112 416274.6312 408445.3532 373321.4293 383112.5687 291261.1722 325786.6801 Adp-Ribose 60914601.53 66473932.15 29485680.78 24491022.32 7539428.288 22279480.76 23903257.52 35345501.03 47805945.83 20619644.14 13429513.84 50209399.86 14343513.91 23138320.39 26223231.11 32886955.43 Guanosine 5'-Diphosphate (Gdp) 77914.07823 68436.17687 191938.5455 149374.95 429666.477 283165.8767 317412.1706 161234.8196 128042.9449 131803.0115 245590.5851 122786.6989 149265.0905 199450.8093 157759.4922 140831.1674 Thymidine 5'-Monophosphate (Dtmp) 208938.8715 238736.2583 187173.9187 190453.009 129002.3774 208191.3303 222599.764 216789.6007 188074.9768 154809.5872 205314.2388 179344.7539 160912.0436 237300.7629 216519.5758 136403.4225 Flavin Adenine Dinucleotide (Fad) 1553536.393 1532455.392 1772926.831 1867323.018 1432811.857 1668747.328 2139865.137 1767208.793 2610201.852 1880177.932 2222065.078 2592812.267 2537010.115 2575952.827 2340773.624 Dehydroascorbic Acid 3452984.131 3856223.262 7171289.918 7100644.564 4499567.324 4347160.02 4607627.166 5373307.926 3754046.68 5964688.898 2655456.291 3552014.662 6902822.152 3203940.414 4177872.507 1629960.804 (L)-Sorbose 2876202.791 2801545.605 2854284.597 2832752.207 2430303.451 2663229.582 1866399.657 2777745.65 1773845.485 2304248.098 2305071.339 2257954.869 2027926.562 1628235.203 978500.7221 1803557.87 Deoxythymidine 5'-Diphosphate (Dtdp) 3437263.352 3798809.173 395132.8179 5073117.242 3091233.053 5764588.297 4340545.983 3943090.466 4278130.515 3025617.051 4727397.734 3273311.478 2748747.709 4410955.405 3816964.644 891351.6639 Erythrose 4-Phosphate 403960.1573 13744.80442 296141.798 34183.67711 150431.5817 614837.7984 690815.8959 122032.4731 2474508.366 182289.3372 81497.20339 544508.3567 120681.0557 241391.6358 199551.8618 131371.3411 Dtdp-Glucose 565968.4929 543914.9762 621647.4441 694221.7198 566012.8235 765349.1485 650919.2286 635961.9427 473115.2826 379097.1167 380045.3492 522117.2655 433778.0708 439231.9476 447260.8419 365852.1313 3,4-Dihydroxyphenylacetic Acid (Dopac) 320227.126 160843.4696 508441.0104 269773.2848 146425.5929 220806.6115 435686.2866 236091.9948 170984.9026 218477.4132 241884.5279 189473.6471 296626.0192 228353.2829 190409.8559 229709.147 Deoxythymidine Triphosphate (Dttp) 82996.62186 80315.30131 80186.96655 117957.4294 73034.02582 128163.9624 95917.55397 85582.48042 91583.5616 66821.37785 97888.32505 66501.15788 62385.14919 95580.26794 83733.49191 21799.92613 Purine 5844247.308 5957040.717 14493220.32 7280123.357 5575657.788 5454773.608 18818137.46 10042474.22 7002058.537 13082164.39 7434529.107 4918121.045 14928431.63 22412765.35 25083034.38 12300296.89 Thiamine Pyrophosphate 236298.8337 243117.0966 344610.0277 336725.7429 156894.8445 233770.0753 330230.5157 265601.3392 164153.84 211695.8642 190835.2473 187969.3949 281293.0173 212605.7448 324646.2573 196681.5688 Adenine 765621.1021 996609.799 825080.4878 953727.8762 803239.1508 731757.2006 763027.4466 866683.1806 1061193.266 1317375.722 887922.2213 933400.7365 1419601.277 1048219.604 1010507.475 1174351.143 Alpha-Linolenic Acid (18:3 N-3) 162255.8532 206366.7874 150009.4906 21472.33608 43393.98118 115732.2784 60755.64704 59356.86236 147898.6684 387585.3556 223510.2921 116442.5339 115914.1972 122382.7175 103213.0459 31457.40346 Gmp 4060059.98 4033442.088 4743191.947 4809541.576 2592886.885 5313091.72 4575284.894 3895970.458 3285849 3935574.638 4170126.969 3614835.689 3545549.633 4158988.951 4376165.276 3491483.139 Cytidine Diphosphate Choline (Cdpcholine) 347373.3768 348076.1833 409167.0306 449534.9341 194627.4532 459524.1551 420654.9827 351623.9859 315783.6464 282547.3655 311712.5821 316071.8398 240952.6246 246685.8021 249406.9546 178185.3945 Coenzyme A (Coa) 350637.5322 461349.6512 1039875.019 979100.288 864203.0747 1284353.317 1177928.172 1149496.24 497148.6508 1109480.683 26706.64394 439128.1176 933934.9112 175817.4177 988388.3633 1550242.845 Lipoic Acid 150012.576 95472.2207 533404.9765 234355.6109 181328.0869 77581.59505 952675.2663 157317.8935 59205.65152 235373.1208 64131.90424 71371.48632 184401.6066 71541.48163 94087.92895 212880.3039 Dihydroxyacetone Phosphate 160853.989 227802.9489 279469.9527 311604.5043 60006.25761 101590.1715 231356.8188 201030.7699 38935.46115 50592.86368 59181.14249 42408.77175 33599.59359 33937.87325 16708.31497 27592.79743 3-Hydroxyanthranilic Acid 50873.20278 53369.55423 66290.32086 52505.19925 38779.91775 64980.04033 75510.52215 49081.48737 47129.48118 12675.27566 45093.13443 23636.49006 32178.7093 36358.52834 49409.05787 Phosphocreatine 11316.55456 51705.9679 59366.43082 64233.82832 68041.17093 48204.60438 38004.31361 9560.78243 37039.58414 2334.167716 9002.672792 44967.03285 37054.78048 77933.4156 28341.17434 Cytidine 5'-Diphosphate (Cdp) 25396.09523 47311.757 43195.2167 59230.38338 30315.3089 36636.58212 34707.91815 57446.80324 77215.05091 42811.28873 29518.89589 34083.20167 20534.07624 24124.536 50163.414 D-Ribose 5-Phosphate 1760654.184 2196140.691 2156267.118 1600080.512 900277.174 1599605.512 1803346.025 1544855.53 3238212.159 2473195.341 2794934.231 1974388.662 1585964.243 2109611.977 1245624.235 1132687.715 A-D-Glucose 1-Phosphate 274932.5348 310642.729 452154.6179 419416.8147 239973.2602 329522.0479 315453.8491 287737.2865 420616.4673 597921.031 544986.3352 357900.6309 398885.7191 395280.1414 339814.1295 278804.3613 Tetrahydrofolic Acid (Thf) 358091.3544 281354.1629 375641.8834 432585.8161 228981.3994 297538.8925 236679.9954 465036.6546 11453.43734 Caffeine 186129.7004 73360.28117 755974.4754 268748.3996 129952.8406 65080.99308 750571.7806 178856.4781 68200.73411 116119.1608 162323.4258 110711.3742 117775.4145 58693.8676 70601.05717 189822.6757 L-Arabitol 615832.5494 645836.4816 911842.9361 540387.7326 439752.01 500497.3943 1219343.405 466677.6462 756302.6549 767768.3213 989514.1459 525942.0697 688200.6101 441412.645 437617.0489 376156.287 Benzoic Acid 194935.0393 548865.0408 99161.42232 44012.66585 46862.44186 71020.2926 229138.975 53249.74471 339894.3984 74164.79659 121784.8751 108813.6123 37155.91409 53867.45604 181460.289 N-Acetyl-L-Cysteine (Mycomyst) 281389.2137 578136.5096 428152.9325 147852.2432 39222.04739 214801.0591 263998.7532 106393.1213 111618.884 239034.3738 842758.7603 122990.3548 431370.4115 1181161.048 618858.2431 380760.6314 Caffeic Acid 453205.7777 233332.4193 247793.5688 123485.5929 166289.8719 554189.2475 473652.8035 142560.2872 89816.95552 98924.96696 300331.9508 154604.3152 86016.36074 159401.9182 136717.3471 330530.9857 Eicosapentaenoic Acid (20:5 N-3) 203791.8333 153482.5394 208634.2085 166867.8474 68979.98993 61363.76332 38260.46697 23193.73192 426463.5554 423235.0304 387900.0376 306121.8746 54178.97206 63110.9546 45139.49726 45496.26012 Myristoleic Acid 35890.43836 30997.18996 24513.45849 22776.50998 74464.62505 65216.55769 29499.09772 34211.34477 38702.40023 51867.11087 35067.04147 26248.24517 49354.5405 61747.60011 62122.98879 39802.11201 12-Hydroxydodecanoic Acid 169556.8759 123662.6552 72739.24521 60516.38896 132130.9691 132691.5219 107976.0777 120728.5057 146998.7343 211312.8486 133590.9859 159709.7942 127582.8285 203155.6654 209442.3746 193958.6682 4-Hydroxy-2-Oxoglutaric Acid 220247.3681 141976.1621 97019.05724 160019.1925 207594.1705 233494.2783 181447.3612 53300.726 264902.8914 239351.1103 193686.4155 210408.1119 207116.5059 186274.1921 182938.8817 129846.1706 Methylenesuccinic Acid 2267625.792 935497.3761 2157088.045 227327.7581 789336.4972 496295.94 2345802.77 1268192.748 1316317.584 1014363.88 3305425.707 1060389.436 1387620.113 2759113.742 2246401.669 Methylcysteine 230882.7647 131719.2262 108749.6643 109003.8943 71095.69323 3900241.06 112499.7486 95964.86536 133934.1144 159852.497 200562.1789 155771.8904 136252.0276 159989.1774 126980.5961 98276.64581 Docosahexaenoic Acid 2407461.727 1599113.968 2065014.947 2221380.707 1465956.564 1144422.044 1092587.451 1055146.934 4352006.933 3170677.721 3661392.056 2586203.272 1785975.828 1810466.43 1492155.131 1511465.747 Heptadecanoic Acid 172978.3308 62479.54531 48334.38665 48977.04671 35836.54453 42921.57587 155741.0512 129870.9822 97161.31862 2-Hydroxymyristic Acid 202507.6942 163008.1008 107371.0861 77958.88297 159839.0313 154885.5977 166565.9508 145378.8678 180104.0976 169708.2177 107140.3337 164875.1633 103854.4411 150480.9453 146654.4712 144878.1201 Glycerol 2-Phosphate 1306867.084 1747366.018 3558011.743 2895729.949 3591066.428 4254178.047 3378856.638 1820445.49 5591622.335 5869147.354 8558967.738 2086900.068 4571462.05 4922542.7 2705684.587 1679413.866 Cysteic Acid 332588.0057 576165.5891 507915.5301 314355.6177 205472.092 242178.4375 382407.6378 606705.9486 220824.2145 329699.7113 317666.8102 338744.2089 218638.2177 352310.4091 320639.9012 287263.0214 Xylitol 615832.5494 645836.4816 911842.9361 540387.7326 439752.01 500497.3943 1219343.405 466677.6462 756302.6549 767768.3213 989514.1459 525942.0697 688200.6101 441412.645 437617.0489 376156.287 Dihomo-Gamma-Linolenic Acid 94232.51728 91077.44604 111187.904 99950.33677 141772.9075 107219.3758 100834.9483 84402.69815 145830.7198 163436.8228 127075.5832 93752.26372 146447.8259 126061.9798 97110.82544 108507.7524 N-Acetyl-Dl-Serine 477707.9923 320892.0389 686664.4912 355389.0198 342048.1007 478484.4529 530991.3032 372377.4515 227133.6034 252066.1252 243318.3382 232617.555 278101.6062 186082.5853 186693.504 257978.1587 Shikimic Acid 1374388.747 101855.73 539735.1756 745345.9992 1086697.859 56094.50413 824072.2053 43915.52209 66726.27508 241713.6914 936639.0312 641132.2197 708003.3 628787.4519 775306.6217 Quinic Acid 126820.2396 335517.7969 96405.72177 160662.6536 47445.25663 117318.9606 91180.77198 132767.4587 55091.36333 109898.7413 101647.2188 46677.98757 75519.01757 108483.8321 Gamma-Linolenic Acid 160784 191320.8894 167647.497 149561.5346 152740.8581 114676.6308 60827.20661 58103.5664 156298.1949 382639.9703 220937.0944 115975.2413 113599.3259 120744.8575 101082.9131 78242.08121 Benzyl Alcohol 30802.04896 20490.98038 122728.5887 40724.15069 35396.80032 41026.54445 217958.1235 37153.08919 34986.38681 30345.48235 43725.04589 24257.04444 27656.15226 26846.99571 15645.3629 34396.27563 N-Amidino-Aspartate (Guanidinosuccinic Acid) 4556243.626 5330585.977 8136479.904 4995012.659 2711895.924 4579257.25 8468195.666 3940294.944 2998490.405 2072474.142 3609182.706 2482528.108 2293188.79 3229545.069 2563083.649 1729935.454 D(+)-Raffinose 661509.0181 1109050.502 2016567.17 698582.0924 622309.1908 232500.249 617069.9238 563504.6646 208678.4208 283070.9683 273130.2417 236915.7396 79198.14874 68453.08154 97798.24266 177139.7291 Deoxyribose 196783.8179 295523.8043 299073.9192 216456.0707 137547.8599 135836.7497 182031.2825 216184.6712 156313.3372 523853.192 276191.9819 145542.8358 257766.3034 215657.2018 201399.4136 227543.8762 Palmitoleic Acid 160399.9186 179602.1077 168095.7109 150488.2882 912156.5646 811780.9809 232757.4064 242094.722 137916.9355 326297.5173 178890.7312 120505.6075 448064.6528 474938.9306 386298.0991 301305.9157 Cis-Vaccenic Acid 976089.9847 974084.4002 1081583.739 965628.2893 2742628.628 2383073.378 1140658.485 1214632.09 875717.1855 1635630.025 1018263.777 698120.4688 2017232.942 1918102.83 1826742.569 1424316.185 Acetoin 858579.9788 571446.1832 1437921.329 725677.8398 484073.785 630787.5734 1716996.722 462987.0143 476489.5187 590384.7492 490516.4636 455699.3161 396858.6061 480577.6108 676750.1198 484168.3101 Nicotinuric Acid 65461823.83 70795958.78 87008746.85 101729438.4 66779789.16 72984401.63 81460638.57 64351982.21 59077659.24 72630327.21 73884454.97 92679185.08 105863572.9 55965335.21 62581823.3 43388304.77 Glucose 4896571.128 4444008.349 3302013.679 2606987.568 2127601.55 1126872.517 2627086.993 3220740.571 8638443.904 10849271.92 11242801.66 11064239.56 11413761.53 10694116.57 12919734.46 16828894.99 Gdp-Glucose 710107.7517 842604.7335 806203.6052 861718.5052 262067.892 845679.2175 772211.3216 581042.0487 409499.6241 230345.6907 285316.0368 526972.9773 283326.74 351695.2607 309844.1863 223390.4674 Diacetyl 4595446.421 3498056.686 1531578.115 797231.0005 38446.09866 2410096.975 2262548.734 1443209.452 171879.8132 1530634.95 4409692.305 4653899.035 1062166.871 189933.0117 3058232.749 1803525.757 Tagatose 4896571.128 4444008.349 4482015.564 2606987.568 2127601.55 1126872.517 2627086.993 3220740.571 8638443.904 10849271.92 11242801.66 11064239.56 11413761.53 10694116.57 12919734.46 16828894.99 Histidinol 35645.23305 43074.03172 62102.57031 50443.9875 10365.79839 57648.36792 53552.15287 37894.03776 56580.13183 44292.03913 56625.63384 46008.04265 37511.56473 53077.86779 47670.21261 18461.2718 Tryptophol 15999.23976 16821.9962 8061.434788 14503.20084 33611.50553 28255.14132 D-Glucose 6-Phosphate 349987.8831 328527.8777 336552.7524 249135.0714 203567.5528 259510.8118 263163.7826 278019.1805 383297.7707 375858.4115 434415.7859 386335.6299 296580.9817 309248.8661 254344.8081 268253.968 2-Methylcitric Acid 3141193.209 6845371.703 9975868.683 7126820.67 999441.3271 2680898.846 27391836.6 11095345.53 15304195.05 10711409.32 11543673.83 15143089.59 30501401.83 34535799.73 29274590.15 22308429.8 Stachyose Hydrate 135216.1796 221317.3192 267235.923 141193.8188 13309.71241 5376.266672 16138.90363 17467.03928 268604.6338 172390.4248 183178.8952 167519.6431 12231.16025 4709.875366 4065.606796 13025.9493 Phylloquinone 25308.71729 19591.38692 25531.73635 25180.41976 53922.62228 52732.05809 10214.75718 39201.70478 9074.435195 15397.12916 19158.18483 34868.60697 17201.13708 12514.34293 15724.33061 11407.40428 Methyl Beta-D-Galactoside 2749141.134 1083746.912 7269626.987 3076469.91 1505674.157 958996.8634 8531645.279 1654942.934 421664.6287 1694964.321 1938923.823 2131074.607 1597213.551 935959.1323 797402.4999 1909454.238 4-Acetamidobutanoic Acid 331235.3058 401464.3049 324135.2418 241320.8678 145592.4178 318220.9019 630051.2678 831916.3709 472491.9211 232908.979 690041.5784 232948.992 871218.8548 244545.6527 260136.602 404980.3037 Bovinic Acid 1450918.942 1644569.986 1697882.653 1578587.084 1255258.807 928782.7166 559430.4662 558343.8003 1619527.452 3177380.567 1969778.509 1214573.503 1007605.089 1035059.618 939555.0744 707322.0142 13(S)-Hpode 393228.6238 341124.2538 132064.1249 168131.8368 181395.4957 207537.9415 324222.5886 186814.6019 503314.2725 316865.0995 447094.0155 351562.8213 73576.23449 156389.9287 186782.7067 287284.0086 3-Aminoisobutyric Acid 393787.8509 410502.2309 488305.3314 411371.6103 396342.8562 394965.663 446252.7919 363622.0499 394701.2956 433524.2292 406143.0325 409065.5344 364711.1205 422346.1931 443249.8973 361576.82 D-Allothreonine (Cas For D-, Rest Info For L-) 3896425.395 5567660.639 4412064.051 3836562.321 2203460.061 5767023.582 4034889.695 4149064.027 5713129.005 3900436.903 6634139.172 4142813.562 3634687.124 4412280.894 4072979.095 2338006.657 Pyrrole-2-Carboxylic Acid 327893.9341 522422.5994 284357.2164 397984.4 427938.0237 288452.2898 203691.8208 507840.9728 392756.8557 649685.3436 360356.2513 356100.3322 607471.4266 419863.83 459134.295 528391.2669 D12-Prostaglandin J2 506856.0851 377114.0646 481672.7984 229521.8819 335613.3266 211072.8295 275704.0495 218937.6639 611665.0157 484570.6312 519645.9918 462452.0006 248980.373 85441.59501 159409.408 23127.273 2-Methyladenosine 81665.70876 133019.7491 159876.4462 86386.90277 7747.341574 208348.4601 49653.62209 41062.93496 50246.0351 65541.55667 46005.83959 107730.8794 76919.29032 75624.4302 2-Arachidonoylglycerol 95836.22989 52427.53252 54426.26697 40415.97421 111583.4291 185949.4522 100628.7196 83328.10259 49831.05582 65527.65152 31283.9458 88936.13493 122759.5436 65646.94854 123264.269 119260.5528 13(S)-Hode 467805.7588 407276.526 330418.8436 310168.7707 278908.5953 277538.1051 175133.5502 188995.0453 515152.4069 567738.7575 400368.1612 345476.9152 177527.3556 216880.1371 207529.4326 170007.1842 9(S)-Hode 467805.7588 407276.526 330418.8436 310168.7707 278908.5953 277538.1051 175133.5502 188995.0453 515152.4069 567738.7575 400368.1612 345476.9152 177527.3556 216880.1371 207529.4326 170007.1842 Leukotoxin A (9,10-Eode) 380548.2245 343453.3941 325988.475 309015.5053 250737.7431 228365.7609 175071.2732 169256.6603 450447.8957 486763.1841 324974.8681 275285.6026 176666.9811 162351.2398 187802.1763 128652.6696 Leukotoxin B (12,13-Eode) 467805.7588 407276.526 330418.8436 310168.7707 278908.5953 277538.1051 175133.5502 188995.0453 515152.4069 567738.7575 400368.1612 345476.9152 177527.3556 216880.1371 207529.4326 170007.1842 Eicosadienoic Acid (20:2 N-6) 45887.13217 59250.45206 60723.50117 49532.87761 50046.95479 47636.93268 20411.54098 27438.44368 67509.60419 72269.77683 62325.50814 43861.0857 31759.13648 32312.48154 34400.42372 19678.51708 15-Deoxy-D12,14-Prostaglandin J2 42642.02435 127242.9977 670943.8545 96778.23375 120271.9242 30241.36335 92669.83551 38371.67637 137125.2247 57031.49859 14024.78249 181744.6696 106212.0896 47416.86086 41900.46081 55538.56701 8-Epi-Prostaglandin F2A 96138.26058 40762.72491 87841.62403 10587.70928 121580.1865 62935.03645 73336.7609 54874.60792 202737.2734 72860.26903 147634.813 54221.71915 21338.25141 66622.22048 56247.89395 40169.66051 Ophthalmic Acid 409656.0411 230796.6639 444211.2671 395717.1802 585488.676 786270.0909 351569.0059 252847.9772 81041.69013 97002.35776 72259.67875 147649.6078 185895.6209 118695.2257 309476.1576 121241.8541 Mevalolactone 128973.6341 67218.89751 167162.3801 51333.11139 139706.102 186085.6824 2283641.756 148336.6207 106203.4845 207289.474 84459.94065 134502.7588 135379.4996 52787.21442 137712.5806 139094.9541 N-Alpha-Acetylasparagine 1523485.013 761142.9496 2315508.92 900495.2826 1369281.248 1424697.393 790992.7398 1157846.925 1186898.287 1207213.198 1106168.989 891631.8443 832038.1054 956907.3544 898235.2969 1089506.873 Malondialdehyde 511355.8729 404819.6901 185477.6984 162958.0023 296228.1111 174528.3685 240974.227 1075944.508 280343.892 1250606.256 221907.6022 202148.3755 491762.3974 164845.2166 264882.3162 Docosapentaenoic Acid 248091.9405 144059.9259 204615.7685 192623.9257 316515.3553 240496.5624 140622.4129 119891.9103 347877.5262 298961.5223 268924.3361 182502.6671 188499.7408 195025.3857 147575.4601 129082.1917 Adp-Glucose 682764.5614 821780.624 681729.3731 734291.7584 285378.1301 926380.6674 942649.3673 686740.4997 660145.451 403555.8275 846751.4056 726775.2737 429247.8299 979270.0228 783117.9042 446115.4451 Propiolic Acid 692126.901 925310.0712 383544.9456 375403.4017 432769.496 249514.0454 544392.1427 531427.4064 1015535.497 286542.9372 774707.4468 1498391.808 344928.6945 563002.8822 323428.252 394695.6933 9(S)-Hpode 393228.6238 341124.2538 132064.1249 168131.8368 181395.4957 207537.9415 324222.5886 186814.6019 503314.2725 316865.0995 447094.0155 351562.8213 73576.23449 156389.9287 186782.7067 287284.0086 Lysophosphatidic Acid 129579.6526 155485.857 124301.2931 103072.3555 1010767.798 483356.1327 163362.4739 156080.894 82654.21412 181723.685 142921.4544 99981.39613 227329.6766 212047.2602 233350.7919 129785.074 Mead Acid (20:3 N-9) 94232.51728 91077.44604 111187.904 99950.33677 141772.9075 107219.3758 100834.9483 84402.69815 144054.4191 163436.8228 127075.5832 93752.26372 146447.8259 126061.9798 97110.82544 108507.7524 Lysope(18:0) 8942530.014 8547472.496 13805498.72 11701007.96 14354049.53 11332138 8273003.856 7790763.268 15640238.94 11917366.32 13292729.32 9703305.912 15559520.58 11701321.73 13185362.13 10802926.18 Lysope(18:2) 1235143.404 1712969.27 1182532.629 1152154.48 764928.3383 822623.8038 453206.3617 418929.9537 2082079.635 1203465.211 1816008.495 1162241.363 579449.5801 716514.8379 598901.7308 475460.1501 1-Oleoylglycerol 19753.07005 92448.94588 64626.01617 70435.6447 65346.79551 67025.25761 59785.07069 103899.0966 64439.28585 98923.62732 64175.42665 125367.4114 51896.53668 77684.04367 69729.62788 94509.23846 2-Linoleoyl Glycerol 40166.26081 34106.94483 19878.97931 23090.04546 18263.74213 37780.8509 37001.91423 25122.6517 20363.48809 18537.85699 9106.232195 35370.26126 20770.64488 5906.503156 28158.61215 32978.55279 N-Acetyl-L-Leucine 24794441.4 16694770.64 114936820 20863352.05 10778475.84 6529281.898 136911333.9 12519982.19 12671022.59 20496718.19 18217621.18 14434443.48 32350344.06 15697487.68 22563815.57 19943161.43 5-Hydroxyisourate 344823.0729 635450.803 656749.7977 781320.233 513369.0412 481811.9622 197757.1806 300466.1221 147852.7059 393549.1848 283371.5598 196526.6242 774075.1385 252562.0957 577370.0238 366647.185 10(Z)-Nonadecenoic Acid 10304.06178 7903.940535 7476.146359 6049.233663 8687.032608 9155.516215 5158.508 8558.863908 14368.06026 12196.37837 8288.924587 12540.48204 7332.175396 8393.097829 12176.97384 1863.024308 Adrenoyl Ethanolamide 201836.5574 522423.9036 117509.6014 253930.9513 153233.8421 252904.0171 149251.8837 184593.6639 182410.8526 107965.7099 238728.1751 118808.9884 370173.2706 256300.0734 1041097.162 507061.8647 Noladin 22989.52632 24937.21497 7955.907702 17672.33361 7300.781975 27717.39059 38089.12273 22463.04271 13023.02583 9007.214492 27670.48982 7188.525336 20638.01857 28214.99106 35272.22927 Norvaline 2856861.724 4067980.867 1281713.721 1078171.002 536846.1192 2731841.202 1728753.383 1430760.525 9059658.438 1497514.992 6343435.753 2335120.731 1101659.363 3828537.123 1717528.84 531492.1639 2-Hydroxypyridine 60023.34475 155328.0532 99771.3177 108030.8865 18619.29873 52388.68974 21289.88579 89337.02786 26340.24387 116478.5623 57129.42592 42992.27957 120481.849 48641.04316 123623.0046 113635.0435 Misoprostol 464448.5006 639902.9595 848698.4945 700723.8529 1564134.308 1212752.848 495476.1349 484803.8516 108309.1618 754955.2067 178980.0554 167349.0963 882883.7482 567197.1526 678545.8483 528358.1768 Sorbic Acid 21053.31845 11797.15716 5840.302348 2594.305169 7648.384133 5381.737384 2612.967254 7656.413496 45468.92163 9375.007003 137006.6738 22961.31656 10704.30565 15076.4542 10773.73326 16396.19497 2',4'-Dihydroxyacetophenone 108513.7567 63318.09389 289861.9227 121439.3387 59420.4442 69596.62659 467560.2573 133660.3653 106832.8346 80462.01555 154269.9504 106417.1747 74766.59999 89211.08778 54419.80644 71939.5991 Glucaric Acid 457464.344 358526.4666 2379155.79 466567.8697 183236.3725 343930.6759 2726086.208 362747.1413 461096.2161 370084.1365 774163.6012 494758.2082 607013.4491 469123.2971 329991.9033 377807.9055 D-Arabinose 494767.6773 415023.6378 1323786.184 314262.2713 356186.8094 491153.0844 2343944.365 234829.8723 692277.9826 549568.2352 447990.9657 443485.481 414638.0962 310895.9754 250577.8624 400988.4938 Acrylic Acid 511355.8729 404819.6901 185477.6984 162958.0023 296228.1111 174528.3685 240974.227 1075944.508 280343.892 1250606.256 221907.6022 202148.3755 491762.3974 164845.2166 264882.3162 11-Dodecenoic Acid 109655.3605 77963.92258 29979.34015 19352.20697 77243.33005 101407.7927 275540.4413 48307.68183 112742.2643 110037.2928 23469.74492 113296.2936 96040.59801 122665.4602 108996.0538 42624.78932 Succinic Anhydride 137932.7199 93648.13698 178685.5722 92467.96654 280034.665 270109.7902 96447.72716 107624.1543 15554.0989 121151.5067 99788.65588 181985.7437 188342.7161 146253.7007 Melilotate 156380.9417 50702.22238 231395.2252 88408.33905 107700.7618 119693.0338 782663.1025 103651.2408 85066.1848 80675.4066 176331.9182 85147.78353 127588.4255 116652.8156 75943.23427 147239.0277 Thiourea 301519.2834 368682.5096 80657.52946 61985.24419 115838.4191 334163.6344 148736.6018 113727.8061 408598.3031 242547.9685 325453.5522 464022.7483 86805.42748 489416.5538 58759.96353 221630.3308 Ricinoleic Acid 11933.69939 13781.59639 11888.91299 23540.45577 40781.2536 987.7857803 95692.44421 80205.8647 78465.75366 16483.77988 58118.05405 24199.486 17054.08649 Methyl Jasmonate 115573.273 80616.29524 75538.53592 54016.54483 125749.1875 37177.39235 60559.65562 63260.27713 207135.9113 134426.1962 213456.8572 77740.23763 43114.81716 133937.8569 69974.84461 59777.73994 10(Z)-Heptadecenoic Acid 20290.04091 23935.9557 17381.03646 15690.44439 26162.11616 16037.2969 25863.55138 25377.86258 23069.85802 19183.48765 24623.5155 14784.96049 27118.19023 30749.70943 18734.69381 Eicosatrienoic Acid (20:3 N-3) 94232.51728 91077.44604 111768.5304 100425.0623 143044.4561 107219.3758 100834.9483 84402.69815 145830.7198 163436.8228 127075.5832 93752.26372 146447.8259 126061.9798 97110.82544 108507.7524 Geranylgeranyl-Pp 30807.66193 54449.82242 27789.51138 14222.64378 118314.9135 59142.16709 48086.60529 98504.58941 55737.57575 82364.58406 45777.3262 94554.32766 46245.69092 54942.53161 42090.88964 74507.40039 3-Phospho-D-Glycerate 714703.0441 627151.5243 1558707.013 1128126.851 967683.8963 1050843.982 1663328.355 1147592.628 1801646.521 3884729.349 3369794.308 2201080.09 2927494.923 2822192.501 2657075.26 3305499.225 (+/-)13-Hode 467805.7588 407276.526 330418.8436 310168.7707 278908.5953 277538.1051 175133.5502 188995.0453 515152.4069 567738.7575 400368.1612 345476.9152 177527.3556 216880.1371 207529.4326 170007.1842 Arotinoid Acid 128824.683 203145.4723 79785.99092 112028.7583 76706.75309 90315.93927 111528.6689 100696.1546 389233.4854 218031.3 680232.4746 175120.823 64298.89615 108698.0273 62958.30116 100195.1111 Arachidonyol Dopamine 13239.63385 18858.72375 5369.327611 4706.809939 2073.345453 8082.505681 3948.314186 16084.67752 10967.77082 7466.466852 1459.235076 8787.281613 2150.037006 4067.202117 Resorcinol 108805.7901 70460.37403 291017.4336 122347.1402 60402.83597 68270.47266 470488.781 134133.9385 137282.2591 80845.89502 154651.7665 107050.041 75192.09509 87237.16839 54878.72047 72136.44354 Maleimide/ 2,5-Pyrroledione 78507.95498 102162.7741 112065.4961 155205.5331 57101.48592 76218.11262 130817.6747 106533.2337 52240.10167 95680.19231 60661.70422 71301.58364 148471.2833 62771.93199 68052.18673 188000.3898 D-Psicose 2876202.791 2801545.605 2854284.597 2832752.207 2430303.451 2663229.582 1866399.657 2777745.65 1773845.485 2304248.098 2305071.339 2257954.869 2027926.562 1628235.203 978500.7221 1803557.87 4-Hydroxy-3-Methoxyphenylglycol 81089.67452 48425.68906 36103.45915 21305.76479 19347.51638 22928.51182 46400.33655 39506.19919 89365.6961 43309.83289 217867.7878 53482.32215 25602.27108 54307.02085 39446.46141 40518.17694 N6-Dimethylallyladenine (Isopentenyladenine) 33646.67078 29903.16004 1353524.801 305828.0276 458451.938 30857.50243 287302.1601 37035.9892 355610.8167 299322.9069 109162.9673 322678.72 17012.13976 6273.83826 16128.42709 2,4-Dihydroxypteridine (Lumazine) 1000364.843 1106641.83 112869.7634 410214.4887 538582.9793 1280816.568 2009231.049 540972.0312 3309811.841 180405.5471 2991652.527 1028172.151 242931.2015 1721522.055 693398.7507 493945.561 3-Hydroxybenzaldehyde 208856.0613 89692.52875 113434.95 70116.58281 72252.39515 101445.4753 115109.518 65641.15572 94603.57606 76026.26575 132815.7198 119546.7001 42983.77596 62550.90523 67257.00546 181709.7405 Hydrocortisone Acetate 25548.92699 63232.05195 24832.39358 21401.69218 33209.74976 11715.76891 21180.81162 17295.44812 38345.36184 5489.325334 5798.145831 7791.91431 35386.66447 7263.428428 8435.090153 10-Hydroxydecanoate 229766.5436 180927.9875 99515.31033 91952.17699 127020.2957 134126.6588 93078.41183 171382.9317 235164.1963 249605.1126 173539.6287 195323.5925 162977.8821 252341.0579 280982.8549 260020.9458 N-Methyl-L-Alanine 393787.8509 4860805.35 2756322.732 4403984.415 4126234.17 3786479.821 5035969.402 4388333.419 4590657.672 3804871.587 4351103.714 3687250.739 3221078.933 3-Dehydroshikimic Acid 144288.3691 57590.09331 26191.23344 170145.5736 227847.2733 497019.1939 38641.26132 194791.8004 5-Valerolactone 401370.8953 275040.4981 877566.245 398431.5772 212621.6852 215936.6768 1747361.181 485645.5905 323936.7482 372967.2989 440506.594 434407.6929 480312.3747 535062.8051 431035.7837 648174.472 2-Hydroxyphenylacetic Acid 147864.5758 124262.2098 372591.9605 131087.3888 108126.0008 95570.00993 61115.23828 163410.2673 164913.128 33180.87614 195279.4043 132282.7081 82474.76504 86161.35469 112344.114 152569.9461 D-Erythrose 6864681.814 6977301.887 18288313.91 6709471.335 5785108.865 6841800.926 25883109.63 11061992.57 8780520.838 14856029.96 8435837.232 449850.8345 16872541.4 24750062.16 5627479.29 5321596.606 Maleamate 800716.3752 456521.5814 1865161.092 642449.5447 592894.2737 500936.4783 2567787.699 725842.774 342872.4049 451178.6001 373290.6203 494095.1176 722441.6675 405956.5897 364531.5158 588529.2245 Menaquinone (Vit K2) 301503.7435 252387.4416 163204.6114 152351.369 328433.4769 324030.49 137154.9412 187085.9669 225730.6125 180641.9329 185383.8726 294473.6403 161920.9748 163269.2193 206669.7112 160527.4608 Meso-Tartaric Acid 293215.5031 372209.0333 368242.1187 284495.9519 693106.7878 1423215.227 7576824.354 1513770.461 247622.6475 231974.5541 323745.941 238852.3159 1106860.861 1526932.665 2355982.065 1036711.168 D-Lyxose 494767.6773 415023.6378 1323786.184 314262.2713 356186.8094 491153.0844 2343944.365 234829.8723 692277.9826 549568.2352 447990.9657 443485.481 414638.0962 310895.9754 250577.8624 400988.4938 D-Fructose 1,6-Bisphosphate 149774.5675 110539.962 518893.7525 330306.392 302438.3256 461286.6743 317968.5272 397757.0817 415457.9984 284417.0114 297600.3225 274404.3629 411635.4151 359348.6524 298608.551 330190.4193 Udp-N-Acetyl-Galactosamine 16676956.16 66487029.53 74596749.24 41909410.65 89750921.15 48281680.26 38162473.61 33536771.15 48219281.85 46760951.48 43769723.12 45494536.64 30011508.99 Phosphoenolpyruvate 184859.6597 205715.2395 332321.8549 149950.1639 143894.1092 427785.648 524217.5681 204872.1033 591101.12 957815.742 1621835.318 553596.9318 559577.087 1287010.792 946128.634 1330271.94 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Mass Retention times Formula CAS ID HMP KEGG ID 2-Ketobutyric Acid 102.0318 1.58 C4H6O3 600-18-0 HMDB00005 C00109 Taurocholic Acid 515.2917 1.12 C26H45NO7S 83830-80-2 HMDB00036 C05122 Butyric Acid 88.0523 1.93 C4H8O2 107-92-6 HMDB00039 C00246 Melibiose 342.1162 5.59 C12H22O11 585-99-9 HMDB00048 C05402 Bilirubin 584.2758 1.97 C33H36N4O6 635-65-4 HMDB00054 C00486 Creatine 131.0704 9.3 C4H9N3O2 57-00-1 HMDB00064 C00300 Pipecolinic Acid 129.0787 8.5 C6H11NO2 3105-95-1 HMDB00070 C00408 Aconitic Acid 174.0168 7.11 C6H6O6 499-12-7 HMDB00072 C00417 2'-Deoxyguanosine 267.0957 3.53 C10H13N5O4 961-07-9 HMDB00085 C00330 Cytidine 243.0849 4.42 C9H13N3O5 65-46-3 HMDB00089 C00475 Citric Acid 192.0283 8.79 C6H8O7 77-92-9 HMDB00094 C00158 Xylose 150.0532 1.95 C5H10O5 58-86-6 HMDB00098 C01394 2'-Deoxyadenosine 251.0952 2.89 C10H13N5O3 958-09-8 HMDB00101 C00559 Galactitol 182.0797 3.75 C6H14O6 608-66-2 HMDB00107 C01697 4-Aminobutanoate (Gaba) 103.0638 11.28 C4H9NO2 56-12-2 HMDB00112 C00334 Glycerylphosphorylethanolamine 215.0567 10.15 C5H14NO6P HMDB00114 C01233 Glycolic Acid 76.0161 3.09 C2H4O3 79-14-1 HMDB00115 C00160 Homovanillic Acid 182.058 1.52 C9H10O4 306-08-1 HMDB00118 C05582 Glyoxylic Acid 74.0005 1.94 C2H2O3 298-12-4 HMDB00119 C00048 Folic Acid 441.1384 7.99 C19H19N7O6 59-30-3 HMDB00121 C00504 Fructose 6-Phosphate 260.0304 9.35 C6H13O9P 643-13-0 HMDB00124 C00085 Gsh 307.0846 8.17 C10H17N3O6S 70-18-8 HMDB00125 C00051 Sn-Glycerol 3-Phosphate Bis (Cyclohexylammonium) 172.0144 10.11 C3H9O6P 17989-41-2 HMDB00126 C00093 Guanidinoacetic Acid 117.0541 8.33 C3H7N3O2 352-97-6 HMDB00128 C00581 Homogentisic Acid 168.0416 1.5 C8H8O4 451-13-8 HMDB00130 C00544 Fumaric Acid 116.0115 6.58 C4H4O4 110-17-8 HMDB00134 C00122 Glycocholic Acid 465.3186 4.59 C26H43NO6 475-31-0 HMDB00138 C01921 Glyceric Acid 106.0269 3.24 C3H6O4 14028-62-7 HMDB00139 C00258 Malic Acid 134.0219 7.16 C4H6O5 97-67-6 HMDB00156 C00149 Tyrosine 181.0744 6.14 C9H11NO3 60-18-4 HMDB00158 C00082 Alanine 89.0482 8.21 C3H7NO2 56-41-7 HMDB00161 C00041 Proline 115.0641 9.04 C5H9NO2 147-85-3 HMDB00162 C00148 D-Mannose 180.0639 2.43 C6H12O6 3458-28-4 HMDB00169 C00159 L-Isoleucine 131.0951 6.41 C6H13NO2 73-32-5 HMDB00172 C00407 Inosine 5'-Monophosphate (Imp) 348.0498 10.03 C10H13N4O8P 131-99-7 HMDB00175 C00130 Maleic Acid 116.0114 0.91 C4H4O4 110-16-7 HMDB00176 C01384 Histidine 155.0701 10.43 C6H9N3O2 71-00-1 HMDB00177 C00135 D-Lactose 342.1162 5.58 C12H22O11 63-42-3 HMDB00186 C00243 Lactic Acid 90.0323 2.42 C3H6O3 79-33-4 HMDB00190 C00186 Aspartic Acid 133.038 8.13 C4H7NO4 56-84-8 HMDB00191 C00049 Inosine 268.0814 2.67 C10H12N4O5 58-63-9 HMDB00195 C00294 3-Indoleacetic Acid (Iaa) 175.0632 1.17 C10H9NO2 87-51-4 HMDB00197 C00954 Phenylpyruvic Acid 164.0468 1.18 C9H8O3 114-76-1 HMDB00205 C00166 Oleic Acid 282.2565 1.07 C18H34O2 112-80-1 HMDB00207 C00712 Oxoglutaric Acid 146.0222 6.09 C5H6O5 328-50-7 HMDB00208 C00026 Phenylacetic Acid 136.0524 1.47 C8H8O2 103-82-2 HMDB00209 C07086 D-Pantothenic Acid 219.1114 3.71 C9H17NO5 79-83-4 HMDB00210 C00864 N-Acetylglucosamine (Glcnac) 221.0876 3.55 C8H15NO6 7512-17-6 HMDB00215 C00140 Nadp 743.0746 11.76 C21H28N7O17P3 53-59-8 HMDB00217 C00006 Palmitic Acid 256.241 1.08 C16H32O2 57-10-3 HMDB00220 C00249 O-Phosphoethanloamine 141.0199 14.39 C2H8NO4P 1071-23-4 HMDB00224 2-Oxoadipic Acid 160.0384 6.01 C6H8O5 3184-35-8 HMDB00225 C00322 Orotic Acid 156.009 0.61 C5H4N2O4 65-86-1 HMDB00226 C00295 Mevalonic Acid 148.073 1.95 C6H12O4 17817-88-8 HMDB00227 C00418 N-Acetylneuraminic Acid 309.1063 5.24 C11H19NO9 131-48-6 HMDB00230 C00270 2,3-Pyridinedicarboxylic Acid/Quinolinic Acid 167.0229 7.58 C7H5NO4 89-00-9 HMDB00232 C03722 Propionic Acid 74.0367 1.58 C3H6O2 79-09-4 HMDB00237 C00163 Sulfite 81.9726 1.09 H2O3S 14265-45-3 HMDB00240 C00094 Protoporphyrin 562.2644 2.66 C34H34N4O4 553-12-8 HMDB00241 C02191 Pyruvate 88.0164 1.63 C3H4O3 127-17-3 HMDB00243 C00022 Riboflavin/Vit B2 376.1389 2.25 C17H20N4O6 83-88-5 HMDB00244 C00255 Sorbitol 182.0797 3.75 C6H14O6 50-70-4 HMDB00247 C00749 Taurine 125.0153 4.89 C2H7NO3S 107-35-7 HMDB00251 C00245 Succinic Acid 118.0272 7.35 C4H6O4 110-15-6 HMDB00254 C00042 Thiosulfate 113.9452 5.1 H2O3S2 HMDB00257 C00320 Sucrose 342.1164 4.6 C12H22O11 57-50-1 HMDB00258 C00089 Serotonin 176.098 9.3 C10H12N2O 50-67-9 HMDB00259 C00780 5-Oxo-L-Proline 129.0432 5.22 C5H7NO3 98-79-3 HMDB00267 C01879 Sarcosine 89.0483 9.3 C3H7NO2 107-97-1 HMDB00271 C00213 Thymidine 242.0897 1.48 C10H14N2O5 50-89-5 HMDB00273 C00214 Saccharopine 276.1324 10.6 C11H20N2O6 997-68-2 HMDB00279 C00449 D-Ribose 150.0532 1.95 C5H10O5 50-69-1 HMDB00283 C08353 Uridine-5-Monophosphate (Ump) 324.0364 9.35 C9H13N2O9P 58-97-9 HMDB00288 C00105 Uric Acid 168.0293 2.81 C5H4N4O3 69-93-2 HMDB00289 C00366 Udp-N-Acetylglucosamine 607.0816 6.35 C17H27N3O17P2 91183-98-1 HMDB00290 C00043 Xanthine 152.0338 1.86 C5H4N4O2 69-89-6 HMDB00292 C00385 Uridine 5'-Diphosphate (Udp) 404.0135 9.37 C9H14N2O12P2 58-98-0 HMDB00295 C00015 Uridine 244.0701 1.67 C9H12N2O6 58-96-8 HMDB00296 C00299 Uracil 112.0274 1.5 C4H4N2O2 66-22-8 HMDB00300 C00106 Udp-Galactose 566.0548 6.45 C15H24N2O17P2 2956-16-3 HMDB00302 C00052 2-Hydroxy-3-Methylpentanoic Acid 132.079 1.51 C6H12O3 HMDB00317 3-Hydroxymethylglutaric Acid (Hmg) 162.0537 6.87 C6H10O5 503-49-1 HMDB00355 C03761 2-Phosphoglyceric Acid 185.9936 10.37 C3H7O7P HMDB00362 2-Methylmalate 148.0381 6.82 C5H8O5 2306-22-1 HMDB00426 C00815 2-Hydroxyglutarate (2-Hg) 148.0381 6.82 C5H8O5 HMDB00428 Estradiol-17Alpha 272.1832 1.23 C18H24O2 57-91-0 HMDB00429 C02537 3-Hydroxyphenylacetic Acid 152.0478 1.14 C8H8O3 621-37-4 HMDB00440 C05593 Adipic Acid 146.0466 8.61 C6H10O4 124-04-9 HMDB00448 C06104 Dl-5-Hydroxylysine 162.0979 23.89 C6H14N2O3 13204-98-3 HMDB00450 C01211 Dimethylglycine 103.0637 7.72 C4H9NO2 1492-24-6 HMDB00452 C02356 3-Methylhistidine 169.0859 10.93 C7H11N3O2 368-16-1 HMDB00479 C01152 Caprylic Acid 144.115 1.62 C8H16O2 124-07-2 HMDB00482 C06423 3-Methyl-2-Oxopentanoic Acid 130.0632 1.17 C6H10O3 1460-34-0 HMDB00491 C00671 Ribitol 152.0688 3.04 C5H12O5 488-81-3 HMDB00508 C00474 2-Aminoadipic Acid 161.0697 9.07 C6H11NO4 542-32-5 HMDB00510 C00956 N-Acetylphenylalanine 207.0894 1.97 C11H13NO3 2018-61-3 HMDB00512 C03519 5-Hydroxyhexanoic Acid 132.0789 3.49 C6H12O3 HMDB00525 5A-Allotetrahydrocortisol 366.2511 1.04 C21H34O5 302-91-0 HMDB00526 Dihydroorotic Acid 158.0446 1.74 C5H6N2O4 5988-19-2 HMDB00528 C00337 N-Acetylglycine 117.043 4.56 C4H7NO3 543-24-8 HMDB00532 Methylglutarylcarnitine 261.133 12.46 C11H19NO6 HMDB00552 Beta-Carotene 536.4319 1.07 C40H56 7235-40-7 HMDB00561 C02094 L-Cysteine 121.0204 6.74 C3H7NO2S 52-90-4 HMDB00574 C00097 Cholic Acid 408.2875 3.43 C24H40O5 81-25-4 HMDB00619 C00695 Ethylmalonic Acid 132.0422 1.93 C5H8O4 601-75-2 HMDB00622 Gluconic Acid 196.0588 3.37 C6H12O7 526-95-4 HMDB00625 C00257 Citraconic Acid 130.027 1.31 C5H6O4 498-23-7 HMDB00634 C02226 Galactaric Acid 210.0378 7.35 C6H10O8 526-99-8 HMDB00639 C00879 L-Glutamine 146.07 8.58 C5H10N2O3 56-85-9 HMDB00641 C00064 Cholesterol Sulfate 466.3122 0.65 C27H46O4S 1256-86-6 HMDB00653 C18043 Fructose 180.0639 2.42 C6H12O6 57-48-7 HMDB00660 C00095 Glutaric Acid 132.0436 7.92 C5H8O4 110-94-1 HMDB00661 C00489 Linoleic Acid 280.2408 1.07 C18H32O2 60-33-3 HMDB00673 C01595 Indoxyl Sulfate 213.0105 0.67 C8H7NO4S 2642-37-7 HMDB00682 Kynurenine 208.0854 5.73 C10H12N2O3 2922-83-0 HMDB00684 C00328 Leucine 131.0951 6.41 C6H13NO2 328-39-2 HMDB00687 C00123 Malonic Acid 104.0112 3.25 C3H4O4 141-82-2 HMDB00691 C00383 Methionine 149.0518 6.43 C5H11NO2S 63-68-3 HMDB00696 C00073 Hexanoylglycine 173.106 2.15 C8H15NO3 HMDB00701 Hippuric Acid 179.0582 1.93 C9H9NO3 495-69-2 HMDB00714 C01586 Kynurenic Acid 189.0439 1.37 C10H7NO3 492-27-3 HMDB00715 C01717 Taurolithocholic Acid 483.3108 0.68 C26H45NO5S 516-90-5 HMDB00722 C02592 Hydroxyisobutyric Acid 104.0478 1.93 C4H8O3 594-61-6 HMDB00729 Cysteine-S-Sulfonic Acid 200.9774 1.7 C3H7NO5S2 1637-71-4 HMDB00731 C05824 3-Hydroxykynurenine 224.0805 5.66 C10H12N2O4 2147-61-7 HMDB00732 C02794 4-Hydroxyphenyllactate 182.058 1.52 C9H10O4 6482-98-0 HMDB00755 C03672 Lithocholic Acid 376.309 1.07 C24H40O3 434-13-9 HMDB00761 C03990 Mannitol 182.0797 3.75 C6H14O6 69-65-8 HMDB00765 C00392 N-Acetylalanine 131.0586 3.58 C5H9NO3 97-69-8 HMDB00766 1,9-Nonanedioate 188.1054 6.63 C9H16O4 123-99-9 HMDB00784 C08261 Orotidine 288.0595 1.5 C10H12N2O8 2149-82-8 HMDB00788 C01103 Myristic Acid 228.2095 1.08 C14H28O2 544-63-8 HMDB00806 C06424 N-Acetylaspartic Acid 175.0488 7.65 C6H9NO5 997-55-7 HMDB00812 C01042 Phenylacetylglycine 193.0745 2.01 C10H11NO3 500-98-1 HMDB00821 C05598 3'-Sialyllactose 633.2105 6.41 C23H39NO19 35890-38-1 HMDB00825 Stearic Acid 284.2721 1.07 C18H36O2 57-11-4 HMDB00827 C01530 N-Carbamoyl-L-Aspartic Acid 176.033 8.49 C5H8N2O5 13184-27-5 HMDB00828 C00438 Pimelic Acid 160.0736 7.72 C7H12O4 111-16-0 HMDB00857 C02656 Xanthurenic Acid 205.0384 1.24 C10H7NO4 59-00-7 HMDB00881 C02470 Ribothymidine 258.0804 1.9 C10H14N2O6 1463-10-1 HMDB00884 C16744 Suberic Acid 174.0899 7.42 C8H14O4 505-48-6 HMDB00893 C08278 Taurodeoxycholate 499.2964 0.88 C26H45NO6S HMDB00896 C05463 Nad 663.1091 9.17 C21H27N7O14P2 53-84-9 HMDB00902 C00003 Succinoadenosine 383.1079 7.51 C14H17N5O8 4542-23-8 HMDB00912 Tryptophan 204.0909 5.74 C11H12N2O2 73-22-3 HMDB00929 C00078 S-Adenosylhomocysteine 384.1219 8.54 C14H20N6O5S 979-92-0 HMDB00939 C00021 Ferulic Acid 194.0574 1.16 C10H10O4 1135-24-6 HMDB00954 C01494 Tartaric Acid 150.017 6.69 C4H6O6 87-69-4 HMDB00956 C00898 Trans-Aconitic Acid 174.0164 7.81 C6H6O6 4023-65-8 HMDB00958 C02341 Farnesyl Diphosphate? 336.2421 1.12 C20H32O4 13058-04-3 HMDB00961 C00488 Hypotaurine 109.0202 8.73 C2H7NO2S 300-84-5 HMDB00965 C00519 3-Sulfinoalanine 153.0097 6.7 C3H7NO4S 1115-65-7 HMDB00996 C00606 Biliverdin 582.2464 4.6 C33H34N4O6 HMDB01008 Arachidonic Acid 304.2407 1.06 C20H32O2 506-32-1 HMDB01043 C00219 2'-Deoxyguanosine 5'-Monophosphate (Dgmp) 347.0626 10.12 C10H14N5O7P 902-04-5 HMDB01044 C00362 D-Fructose 2,6-Bisphosphate 339.9961 12.6 C6H14O12P2 HMDB01047 C00665 Dihydrofolic Acid (Dhf) 443.1533 8.21 C19H21N7O6 4033-27-6 HMDB01056 C00415 Sedoheptulose 7-Phosphate 290.0409 10.05 C7H15O10P 2646-35-7 HMDB01068 C05382 Leukotriene B4 336.2415 1.1 C20H32O4 71160-24-2 HMDB01085 C02165 D-Glyceraldehyde 3-Phosphate 169.9987 10.35 C3H7O6P 591-57-1 HMDB01112 C00118 Anthranilic Acid 137.0496 1.17 C7H7NO2 118-92-3 HMDB01123 C00108 N-Acetylmannosamine 221.088 3.59 C8H15NO6 3615-17-6 HMDB01129 C00645 N-Acetyl-Dl-Glutamic Acid 189.0645 7.71 C7H11NO5 1188-37-0 HMDB01138 C00624 Allose 180.0639 3.16 C6H12O6 2595-97-3 HMDB01151 C01487 Gdp-Mannose 605.0762 7.2 C16H25N5O16P2 3123-67-9 HMDB01163 C00096 Methylglyoxal 72.0211 2.42 C3H4O2 78-98-8 HMDB01167 C00546 Adp-Ribose 559.0717 6.86 C15H23N5O14P2 20762-30-5 HMDB01178 C00301 Guanosine 5'-Diphosphate (Gdp) 443.0245 10.49 C10H15N5O11P2 146-91-8 HMDB01201 C00035 Thymidine 5'-Monophosphate (Dtmp) 322.0457 8.42 C10H15N2O8P 365-07-1 HMDB01227 C00364 Flavin Adenine Dinucleotide (Fad) 785.156 7.07 C27H33N9O15P2 146-14-5 HMDB01248 C00016 Dehydroascorbic Acid 174.0173 1.32 C6H6O6 490-83-5 HMDB01264 C05422 (L)-Sorbose 180.0639 2.42 C6H12O6 87-79-6 HMDB01266 C00247 Deoxythymidine 5'-Diphosphate (Dtdp) 402.0134 9.36 C10H16N2O11P2 491-97-4 HMDB01274 C00363 Erythrose 4-Phosphate 200.0091 10.08 C4H9O7P 585-18-2 HMDB01321 C00279 Dtdp-Glucose 564.0756 6.35 C16H26N2O16P2 2196-62-5 HMDB01328 C00842 3,4-Dihydroxyphenylacetic Acid (Dopac) 168.0399 1.5 C8H8O4 102-32-9 HMDB01336 C01161 Deoxythymidine Triphosphate (Dttp) 481.9891 9.36 C10H17N2O14P3 365-08-2 HMDB01342 C00459 Purine 120.0429 2.1 C5H4N4 120-73-0 HMDB01366 C15587 Thiamine Pyrophosphate 424.0363 17.29 C12H18N4O7P2S 154-87-0 HMDB01372 C00068 Adenine 135.0549 3.54 C5H5N5 73-24-5 HMDB01384 C00147 Alpha-Linolenic Acid (18:3 N-3) 278.2245 1.08 C18H30O2 463-40-1 HMDB01388 C06427 Gmp 363.0583 10.1 C10H14N5O8P 85-32-5 HMDB01397 C00144 Cytidine Diphosphate Choline (Cdpcholine) 488.1072 12.36 C14H26N4O11P2 987-78-0 HMDB01413 C00307 Coenzyme A (Coa) 767.1151 9.6 C21H36N7O16P3S 85-61-0 HMDB01423 C00010 Lipoic Acid 206.0424 1.23 C8H14O2S2 1077-28-7 HMDB01451 C00725 Dihydroxyacetone Phosphate 169.9988 10.35 C3H7O6P 57-04-5 HMDB01473 C00111 3-Hydroxyanthranilic Acid 153.0441 1.02 C7H7NO3 548-93-6 HMDB01476 C00632 Phosphocreatine 211.0363 11.08 C4H10N3O5P 67-07-2 HMDB01511 C02305 Cytidine 5'-Diphosphate (Cdp) 403.0174 10.78 C9H15N3O11P2 63-38-7 HMDB01546 C00112 D-Ribose 5-Phosphate 230.0198 10.43 C5H11O8P 4300-28-1 HMDB01548 C00117 A-D-Glucose 1-Phosphate 260.03 10.63 C6H13O9P 59-56-3 HMDB01586 C00103 Tetrahydrofolic Acid (Thf) 445.163 8.8 C19H23N7O6 135-16-0 HMDB01846 C00101 Caffeine 194.0768 1.56 C8H10N4O2 58-08-2 HMDB01847 C07481 L-Arabitol 152.0688 3.04 C5H12O5 7643-75-6 HMDB01851 C00532 Benzoic Acid 122.0371 1.11 C7H6O2 65-85-0 HMDB01870 C00180 N-Acetyl-L-Cysteine (Mycomyst) 163.0309 6.57 C5H9NO3S 616-91-1 HMDB01890 C06809 Caffeic Acid 180.0419 1.15 C9H8O4 331-39-5 HMDB01964 C01481 Eicosapentaenoic Acid (20:5 N-3) 302.2256 1.07 C20H30O2 10417-94-4 HMDB01999 C06428 Myristoleic Acid 226.1937 1.09 C14H26O2 544-64-9 HMDB02000 C08322 12-Hydroxydodecanoic Acid 216.1728 1.13 C12H24O3 505-95-3 HMDB02059 C08317 4-Hydroxy-2-Oxoglutaric Acid 162.0276 5.93 C5H6O6 HMDB02070 C01127 Methylenesuccinic Acid 130.027 1.31 C5H6O4 97-65-4 HMDB02092 C00490 Methylcysteine 135.036 6.7 C4H9NO2S HMDB02108 Docosahexaenoic Acid 328.2409 1.06 C22H32O2 6217-54-5 HMDB02183 C06429 Heptadecanoic Acid 270.2556 1.47 C17H34O2 506-12-7 HMDB02259 2-Hydroxymyristic Acid 244.2039 1.11 C14H28O3 2507-55-3 HMDB02261 Glycerol 2-Phosphate 172.0144 10.11 C3H9O6P 17181-54-3 HMDB02520 C02979 Cysteic Acid 169.0052 3.49 C3H7NO5S 498-40-8 HMDB02757 C00506 Xylitol 152.0688 3.04 C5H12O5 87-99-0 HMDB02917 C00379 Dihomo-Gamma-Linolenic Acid 306.2543 1.06 C20H34O2 1783-84-2 HMDB02925 C03242 N-Acetyl-Dl-Serine 147.0534 3.8 C5H9NO4 97-14-3 HMDB02931 Shikimic Acid 174.0643 5.7 C7H10O5 138-59-0 HMDB03070 C00493 Quinic Acid 192.0625 3.57 C7H12O6 77-95-2 HMDB03072 C00296 Gamma-Linolenic Acid 278.2247 1.07 C18H30O2 506-26-3 HMDB03073 C06426 Benzyl Alcohol 108.0578 1.11 C7H8O 100-51-6 HMDB03119 C00556 N-Amidino-Aspartate (Guanidinosuccinic Acid) 175.0489 7.65 C5H9N3O4 6133-30-8 HMDB03157 C03139 D(+)-Raffinose 504.1691 6.4 C18H32O16 512-69-6 HMDB03213 C00492 Deoxyribose 134.058 2 C5H10O4 533-67-5 HMDB03224 C01801 Palmitoleic Acid 254.2251 1.08 C16H30O2 373-49-9 HMDB03229 C08362 Cis-Vaccenic Acid 282.2565 1.07 C18H34O2 506-17-2 HMDB03231 Acetoin 88.0523 1.93 C4H8O2 513-86-0 HMDB03243 C00810 Nicotinuric Acid 180.0639 5.26 C8H8N2O3 583-08-4 HMDB03269 C05380 Glucose 180.0639 3.16 C6H12O6 492-62-6 HMDB03345 C00031 Gdp-Glucose 605.0762 7.21 C16H25N5O16P2 5750-57-2 HMDB03351 C00394 Diacetyl 86.037 1.62 C4H6O2 431-03-8 HMDB03407 C00741 Tagatose 180.064 3.16 C6H12O6 87-81-0 HMDB03418 C00795 Histidinol 141.091 24.09 C6H11N3O 4836-52-6 HMDB03431 C00860 Tryptophol 161.0837 1.27 C10H11NO 526-55-6 HMDB03447 C00955 D-Glucose 6-Phosphate 260.0302 10.32 C6H13O9P HMDB03498 C01172 2-Methylcitric Acid 206.0433 8.6 C7H10O7 HMDB03518 C01251 Stachyose Hydrate 666.2218 8.03 C24H42O21 10094-58-3 HMDB03553 C01613 Phylloquinone 450.3432 1.01 C31H46O2 84-80-0 HMDB03555 C02059 Methyl Beta-D-Galactoside 194.0776 2 C7H14O6 1824-94-8 HMDB03570 C03619 4-Acetamidobutanoic Acid 145.0745 5.76 C6H11NO3 3025-96-5 HMDB03681 C02946 Bovinic Acid 280.2408 1.07 C18H32O2 2540-56-9 HMDB03797 C04056 13(S)-Hpode 312.229 1.15 C18H32O4 33964-75-9 HMDB03871 C04717 3-Aminoisobutyric Acid 103.0637 9.4 C4H9NO2 144-90-1 HMDB03911 C05145 D-Allothreonine (Cas For D-, Rest Info For L-) 119.0589 7.71 C4H9NO3 24830-94-2 HMDB04041 C05519 Pyrrole-2-Carboxylic Acid 111.0323 1.67 C5H5NO2 634-97-9 HMDB04230 C05942 D12-Prostaglandin J2 334.2256 1.14 C20H30O4 87893-54-7 HMDB04238 C05958 2-Methyladenosine 281.114 2.53 C11H15N5O4 2140-79-6 HMDB04326 C04779 2-Arachidonoylglycerol 378.2863 1.03 C23H38O4 53847-30-6 HMDB04666 C13856 13(S)-Hode 296.2352 1.11 C18H32O3 29623-28-7 HMDB04667 C14762 9(S)-Hode 296.2352 1.11 C18H32O3 73543-67-6 HMDB04670 C14767 Leukotoxin A (9,10-Eode) 296.2353 1.1 C18H32O3 6814-52-4 HMDB04701 Leukotoxin B (12,13-Eode) 296.2352 1.11 C18H32O3 503-07-1 HMDB04702 C08368 Eicosadienoic Acid (20:2 N-6) 308.2714 1.06 C20H36O2 2091-39-6 HMDB05060 C16525 15-Deoxy-D12,14-Prostaglandin J2 316.2145 1.24 C20H28O3 87893-55-8 HMDB05079 C14717 8-Epi-Prostaglandin F2A 354.2347 1.18 C20H34O5 27415-26-5 HMDB05083 C13809 Ophthalmic Acid 289.1279 8.53 C11H19N3O6 495-27-2 HMDB05765 Mevalolactone 130.0632 1.17 C6H10O3 503-48-0 HMDB06024 N-Alpha-Acetylasparagine 174.0646 5.72 C6H10N2O4 4033-40-3 HMDB06028 Malondialdehyde 72.0212 1.65 C3H4O2 542-78-9 HMDB06112 C19440 Docosapentaenoic Acid 330.2547 1.05 C22H34O2 2234-74-4 HMDB06528 C16513 Adp-Glucose 589.0813 7.27 C16H25N5O15P2 102129-65-7 HMDB06557 C00498 Propiolic Acid 70.0031 0.72 C3H2O2 471-25-0 HMDB06804 C00804 9(S)-Hpode 312.229 1.15 C18H32O4 29774-12-7 HMDB06940 C14827 Lysophosphatidic Acid 436.2592 6.87 C21H41O7P 22556-62-3 HMDB07855 Mead Acid (20:3 N-9) 306.2543 1.06 C20H34O2 20590-32-3 HMDB10378 Lysope(18:0) 481.3169 5.84 C23H48NO7P HMDB11129 Lysope(18:2) 477.2851 5.89 C23H44NO7P HMDB11507 1-Oleoylglycerol 356.2894 1.1 C21H40O4 111-03-5 HMDB11567 2-Linoleoyl Glycerol 354.2727 1.09 C21H38O4 3443-82-1 HMDB11568 N-Acetyl-L-Leucine 173.106 2.15 C8H15NO3 1188-21-2 HMDB11756 C02710 5-Hydroxyisourate 184.0149 1.48 C5H4N4O4 HMDB11821 C11821 10(Z)-Nonadecenoic Acid 296.2701 1.06 C19H36O2 73033-09-7 HMDB13622 Adrenoyl Ethanolamide 375.3076 1.1 C24H41NO2 150314-35-5 HMDB13626 C13829 Noladin 364.291 1.01 C23H40O3 222723-55-9 HMDB13657 Norvaline 117.0793 7.18 C5H11NO2 6600-40-4 HMDB13716 C01826 2-Hydroxypyridine 95.0374 1.67 C5H5NO 142-08-5 HMDB13751 C02502 Misoprostol 368.2471 1.06 C21H36O5 59122-46-2 HMDB15064 C07227 Sorbic Acid 112.0515 1.18 C6H8O2 24634-61-5 HMDB29581 2',4'-Dihydroxyacetophenone 152.0479 1.11 C8H8O3 89-84-9 HMDB29659 C03663 Glucaric Acid 210.038 6.73 C6H10O8 576-42-1 HMDB29881 C00818 D-Arabinose 150.0532 1.95 C5H10O5 10323-20-3 HMDB29942 C00216 Acrylic Acid 72.0212 1.65 C3H4O2 79-10-7 HMDB31647 C00511 11-Dodecenoic Acid 198.1623 1.16 C12H22O2 65423-25-8 HMDB32248 Succinic Anhydride 100.0162 7.35 C4H4O3 108-30-5 HMDB32523 C19524 Melilotate 166.0634 1.23 C9H10O3 495-78-3 HMDB33752 C01198 Thiourea 76.0161 1.61 CH4N2S 62-56-6 HMDB34155 C14415 Ricinoleic Acid 298.2503 0.84 C18H34O3 141-22-0 HMDB34297 C08365 Methyl Jasmonate 224.1413 1.1 C13H20O3 1211-29-6 HMDB36583 C11512 10(Z)-Heptadecenoic Acid 268.2402 1.06 C17H32O2 29743-97-3 HMDB60038 Eicosatrienoic Acid (20:3 N-3) 306.2543 1.06 C20H34O2 2091-27-2 HMDB60039 C16522 Geranylgeranyl-Pp 450.1881 8.19 C20H36O7P2 HMDB60109 C00353 3-Phospho-D-Glycerate 185.9936 10.38 C3H7O7P 80731-10-8 HMDB60180 C00197 (+/-)13-Hode 296.2352 1.11 C18H32O3 73804-64-5 HMDB61708 Arotinoid Acid 348.2052 1.14 C24H28O2 71441-28-6 C15634 Arachidonyol Dopamine 439.3116 0.96 C28H41NO3 199875-69-9 C12271 Resorcinol 152.0479 1.11 C8H8O3 102-29-4 C12064 Maleimide/ 2,5-Pyrroledione 97.0163 1.83 C4H3NO2 541-59-3 C07272 D-Psicose 180.0639 2.42 C6H12O6 551-68-8 C06468 4-Hydroxy-3-Methoxyphenylglycol 184.0737 1.19 C9H12O4 67423-45-4 C05594 N6-Dimethylallyladenine (Isopentenyladenine) 203.1165 1.65 C10H13N5 2365-40-4 C04083 2,4-Dihydroxypteridine (Lumazine) 164.0332 1.53 C6H4N4O2 487-21-8 C03212 3-Hydroxybenzaldehyde 122.0372 1.08 C7H6O2 100-83-4 C03067 Hydrocortisone Acetate 404.2296 1.08 C23H32O6 50-03-3 C02821 10-Hydroxydecanoate 188.1414 1.14 C10H20O3 1679-53-4 C02774 N-Methyl-L-Alanine 103.0638 8.36 C4H9NO2 3913-67-5 C02721 3-Dehydroshikimic Acid 172.0314 1.53 C7H8O5 2922-42-1 C02637 5-Valerolactone 100.0524 1.87 C5H8O2 542-28-9 C02240 2-Hydroxyphenylacetic Acid 152.0479 1.13 C8H8O3 611-71-2 C01983 D-Erythrose 120.0429 2.1 C4H8O4 583-50-6 C01796 Maleamate 115.0386 1.73 C4H5NO3 557-24-4 C01596 Menaquinone (Vit K2) 444.307 1.17 C31H40O2 11032-49-8 C00828 Meso-Tartaric Acid 150.017 6.69 C4H6O6 147-73-9 C00552 D-Lyxose 150.0532 1.95 C5H10O5 1114-34-7 C00476 D-Fructose 1,6-Bisphosphate 339.9961 12.6 C6H14O12P2 488-69-7 C00354 Udp-N-Acetyl-Galactosamine 607.0814 6.53 C17H27N3O17P2 108320-87-2 C00203 Phosphoenolpyruvate 167.983 10.23 C3H5O6P 4265-07-0 C00074 METABOLITES_END #END