#METABOLOMICS WORKBENCH kim131812_20200607_214529 DATATRACK_ID:2048 STUDY_ID:ST001399 ANALYSIS_ID:AN002339 PROJECT_ID:PR000959 VERSION 1 CREATED_ON June 9, 2020, 4:26 pm #PROJECT PR:PROJECT_TITLE Activation of ectopic olfactory receptor 544 induces GLP-1 secretion, alters gut PR:PROJECT_TITLE microbiome, and improves intestinal permeability PR:PROJECT_SUMMARY Metabolome data from the mouse fecal samples. Mouse were fed with high fat diet PR:PROJECT_SUMMARY or high fat diet with azelaic acid (0.05%; w/w) Fecal samples were analyzed by PR:PROJECT_SUMMARY GC/TOF MS. PR:INSTITUTE Graduate school of Korea University PR:LAST_NAME Kim PR:FIRST_NAME Jungyeon PR:ADDRESS 145, Anam-ro, Seongbuk-gu, Seoul, Seoul, 02841, Korea, South PR:EMAIL kim131812@korea.ac.kr PR:PHONE 821082248015 #STUDY ST:STUDY_TITLE Activation of ectopic olfactory receptor 544 induces GLP-1 secretion, alters gut ST:STUDY_TITLE microbiome, and improves intestinal permeability. ST:STUDY_TYPE Fecal metabolome ST:STUDY_SUMMARY Metabolome data set from mouse fecal samples Group - WT_AZA: fecal samples from ST:STUDY_SUMMARY wild type mouse fed with high fat diet and azelaic acid (0.05%, w/w) Group - ST:STUDY_SUMMARY WT_DW: fecal samples from wild type mouse fed with high fat diet Group - KO_AZA: ST:STUDY_SUMMARY fecal samples from Olfr544 receptor knock out mouse fed with high fat diet and ST:STUDY_SUMMARY azelaic acid (0.05%, w/w) Group - KO_DW: fecal samples from Olfr544 receptor ST:STUDY_SUMMARY knock out mouse fed with high fat diet ST:INSTITUTE Korea University ST:LAST_NAME Kim ST:FIRST_NAME Jungyeon ST:ADDRESS 145, Anam-ro, Seongbuk-gu, Seoul, Seoul, 02841, Korea, South ST:EMAIL kim131812@korea.ac.kr ST:PHONE 821082248015 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Samtako (Gyeonggi-do, Korea) SU:GENDER Male #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - WT_AZA_1 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_1.netcdf SUBJECT_SAMPLE_FACTORS - WT_AZA_2 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_2.netcdf SUBJECT_SAMPLE_FACTORS - WT_AZA_3 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_3.netcdf SUBJECT_SAMPLE_FACTORS - WT_AZA_4 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_4.netcdf SUBJECT_SAMPLE_FACTORS - WT_AZA_5 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_5.netcdf SUBJECT_SAMPLE_FACTORS - WT_AZA_6 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_6.netcdf SUBJECT_SAMPLE_FACTORS - WT_AZA_7 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_7.netcdf SUBJECT_SAMPLE_FACTORS - WT_AZA_8 Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=WT_AZA_8.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_1 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_1.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_2 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_2.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_3 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_3.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_4 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_4.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_5 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_5.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_6 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_6.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_7 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_7.netcdf SUBJECT_SAMPLE_FACTORS - WT_DW_8 Genotype:WT mouse | Treatment:HFD RAW_FILE_NAME=WT_DW_8.netcdf SUBJECT_SAMPLE_FACTORS - KO_AZA_1 Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=KO_AZA_1.netcdf SUBJECT_SAMPLE_FACTORS - KO_AZA_2 Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=KO_AZA_2.netcdf SUBJECT_SAMPLE_FACTORS - KO_AZA_3 Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=KO_AZA_3.netcdf SUBJECT_SAMPLE_FACTORS - KO_AZA_4 Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=KO_AZA_4.netcdf SUBJECT_SAMPLE_FACTORS - KO_AZA_5 Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=KO_AZA_5.netcdf SUBJECT_SAMPLE_FACTORS - KO_AZA_6 Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=KO_AZA_6.netcdf SUBJECT_SAMPLE_FACTORS - KO_AZA_7 Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) RAW_FILE_NAME=KO_AZA_7.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_1 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_1.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_2 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_2.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_3 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_3.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_4 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_4.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_5 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_5.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_6 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_6.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_7 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_7.netcdf SUBJECT_SAMPLE_FACTORS - KO_DW_8 Genotype:Olfr544 KO mouse | Treatment:HFD RAW_FILE_NAME=KO_DW_8.netcdf #COLLECTION CO:COLLECTION_SUMMARY Fecal samples were thawed on ice, and 50 mg of each sample was transferred to a CO:COLLECTION_SUMMARY fresh 1.5-mL Eppendorf tube. Then, 1 mL of pure methanol (Merck Millipore, CO:COLLECTION_SUMMARY Burlington, MA, USA) was added to each sample. The mixture was homogenised using CO:COLLECTION_SUMMARY a needle, sonicated for 30 min, vortexed for 10 min, and centrifuged at 16,100 CO:COLLECTION_SUMMARY × g for 10 min at 4°C. The supernatant was filtered by using a syringe filter CO:COLLECTION_SUMMARY (0.20-µm pore size; Thermo Fisher Scientific, Waltham, MA, USA). Aliquots of CO:COLLECTION_SUMMARY 500 μL of the supernatant were dried under vacuum at room temperature. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY The mice were fed on 60% high fat diet (HFD) for 4 weeks and subsequently TR:TREATMENT_SUMMARY randomly assigned into the test or vehicle group. HFD used in this study is TR:TREATMENT_SUMMARY rodent diet containing 60% of calories from fat (D12492, Research Diets, Inc). TR:TREATMENT_SUMMARY The mice in the test group were fed with a HFD and 0.05% (w/w) AzA for 6 weeks TR:TREATMENT_SUMMARY or a HFD and orally administered AzA (50 mg/kg body weight) for 8 weeks. The TR:TREATMENT_SUMMARY former feeding was to confirm antiobesogenic effects of AzA in diet and the TR:TREATMENT_SUMMARY latter was to investigate microbiome and metabolomic analyses. The mice in the TR:TREATMENT_SUMMARY vehicle group were administered ddH2O. The body weight and food intake of the TR:TREATMENT_SUMMARY mice were measured twice a week. Mice were fasted overnight before being TR:TREATMENT_SUMMARY sacrificed. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Methoximation and silylation were performed for qualification and relative SP:SAMPLEPREP_SUMMARY quantification of metabolites using GC/TOF–MS, For methoximation, 10 µL of 40 SP:SAMPLEPREP_SUMMARY mg/mL methoxyamine hydrochloride in pyridine (Sigma-Aldrich) was added to the SP:SAMPLEPREP_SUMMARY dried sample, and the mixture was incubated at 30°C for 90 minutes. For SP:SAMPLEPREP_SUMMARY silylation, 45 µL of N-methyl-N-trimethylsilyl-trifluoroacetamide (Fluka, SP:SAMPLEPREP_SUMMARY Buchs, Switzerland) was added to the mixture, and the mixture was incubated at SP:SAMPLEPREP_SUMMARY 37°C for 30 minutes. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus HT TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS Mass spectra were recorded over a mass range of 85–500 m/z at an acquisition MS:MS_COMMENTS rate of 16 spectra/s. The temperatures of the ion source and transfer line of MS:MS_COMMENTS the TOF–MS were 250°C and 280°C, respectively. The electron ionisation MS:MS_COMMENTS energy was 70 eV.Chroma TOF Software C version (LECO) was used for the detection MS:MS_COMMENTS and deconvolution of peaks and mass spectra. BinBase was used for the MS:MS_COMMENTS identification and relative quantification of metabolites from preprocessed data MS:MS_COMMENTS by matching mass spectra and retention indices of peaks with the customised MS:MS_COMMENTS reference mass spectral and retention index libraries, acquired using authentic MS:MS_COMMENTS standards with identical data acquisition parameters for the Fiehn and NIST MS:MS_COMMENTS libraries. Peaks with mass spectral similarities above 700, in comparison to MS:MS_COMMENTS their authentic standards in the libraries, were regarded as authentic MS:MS_COMMENTS metabolites. Intensities of metabolites were reported as peak heights of their MS:MS_COMMENTS unique ion intensities. For management of missing values, the lowest background MS:MS_COMMENTS intensity was subtracted from the intensity of the quantified ion in its MS:MS_COMMENTS retention time region ± 5s, using MZmine. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Arbtrary unit MS_METABOLITE_DATA_START Samples WT_AZA_1 WT_AZA_2 WT_AZA_3 WT_AZA_4 WT_AZA_5 WT_AZA_6 WT_AZA_7 WT_AZA_8 WT_DW_1 WT_DW_2 WT_DW_3 WT_DW_4 WT_DW_5 WT_DW_6 WT_DW_7 WT_DW_8 KO_AZA_1 KO_AZA_2 KO_AZA_3 KO_AZA_4 KO_AZA_5 KO_AZA_6 KO_AZA_7 KO_DW_1 KO_DW_2 KO_DW_3 KO_DW_4 KO_DW_5 KO_DW_6 KO_DW_7 KO_DW_8 Factors Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:WT mouse | Treatment:HFD Genotype:WT mouse | Treatment:HFD Genotype:WT mouse | Treatment:HFD Genotype:WT mouse | Treatment:HFD Genotype:WT mouse | Treatment:HFD Genotype:WT mouse | Treatment:HFD Genotype:WT mouse | Treatment:HFD Genotype:WT mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:Olfr544 KO mouse | Treatment:HFD + Azelaic acid 0.05 % (w/w) Genotype:Olfr544 KO mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD Genotype:Olfr544 KO mouse | Treatment:HFD 1-monopalmitin 17319 13026 20968 15335 29951 14860 10944 18396 10999 9891 18106 16440 22440 31919 25653 12120 6640 14889 2111 6907 17820 12511 9191 2550 21462 13904 1305 9352 9636 40572 8240 2-(4-hydroxyphenyl)ethanol 1147 1168 1712 1573 815 1435 1413 2062 1059 1292 1064 1721 1725 2048 1323 1130 28574 9664 653 2684 1839 3546 1528 926 25711 18350 713 3399 15337 4744 5984 2-hydroxyvalerate 6468 21097 23101 6567 10462 8723 14940 5980 3265 3612 4911 18835 12542 11062 14548 5570 6405 3891 3423 6288 8584 6400 34830 1702 9488 4784 1491 8969 4200 9497 5391 2-ketoadipate 2007 1196 1016 1247 1131 3099 3798 3532 3292 2709 1052 2634 3179 11273 1703 2908 7680 5936 2638 7688 5718 13150 5175 2683 6184 6499 2429 3742 6920 9131 3335 2-ketoisocaproic acid 1309 6376 4199 1441 1111 7963 20701 1668 1281 2676 1386 3116 4285 1723 1201 2679 95 291 106 104 145 341 559 191 140 200 112 260 111 637 266 5-aminovalerate 53031 899928 1735390 51599 151082 112367 151180 72418 22712 12568 43001 771555 418835 248250 1263386 74276 19262 120817 16222 106691 122097 228442 267849 41987 104621 203094 2792 73603 272028 318102 381275 adenosine 6465 5467 11672 7731 17456 17976 10260 11678 7219 5191 5770 10251 8999 23128 12371 11531 6019 9838 2589 6223 11537 6082 247 2298 11412 17983 424 12449 1702 3647 3213 alanine 160093 693882 751061 142124 291188 262101 386724 137586 43487 53567 145049 457904 380452 298525 378242 136457 46246 33667 13069 42137 82447 241034 780295 48455 89882 84797 10307 199958 139158 190679 168547 arachidic acid 98017 129484 100267 83905 96003 105560 115946 126200 81578 80454 85643 97799 112797 76586 95832 97500 41719 52801 46199 60245 61348 35979 9671 21777 49029 53225 6803 39268 16238 42889 47792 aspartate 349 1289 3244 428 435 538 583 494 258 237 603 915 1187 593 1159 271 2372 1811 396 1122 3085 7907 22523 1946 2174 2258 802 3770 16618 5506 8553 azelaic acid 1111.6 3875 37432 876.14 948.53 840.67 835.06 1294.1 290.81 145.405 145.405 145.405 145.405 145.405 145.405 686.75 2866 640 588 4565 3348 1725 369 295 772 612 236 1106 709 934 635 cellobiose 2385 42607 6906 39726 4375 3054 65773 40216 3373 1451 1995 3712 2913 2911 6743 3631 277 399 148 338 1211 449 188 20458 334 1408 341 565 729 340 451 chenodeoxycholic acid 33176 61971 45183 51553 42897 32378 102081 17462 21602 23512 36804 45689 21024 48839 36491 29353 25989 7957 23442 59791 23621 51468 2531 10135 53005 15103 8523 91554 56782 33713 31546 cholic acid 89011 324885 503885 55012 194583 33676 57203 58107 22624 19473 114872 117474 64146 81495 325080 39456 163805 160475 33474 199023 54445 212227 71367 78848 156080 128234 14797 203608 209413 160139 171544 decanoic acid 4079 4622 3864 2354 4723 3234 3888 5063 3082 2690 4388 4728 5829 3615 6490 3926 2274 2596 1430 3467 2611 2865 1118 1412 3416 2888 1310 2249 1349 4046 2271 deoxycholic acid 1184570 907910 1149434 933400 1177622 1060658 444418 847524 974488 891629 1029659 1140588 1023914 1138933 1022260 1183313 298027 209235 273387 195244 221468 291720 41271 276784 212726 213451 246064 274208 194399 288030 271264 dihydroxyacetone 1221 2583 2296 1968 1437 2315 838 2940 2695 2061 1095 2076 4028 11273 877 2908 7680 7634 2040 14964 26080 11384 10153 3681 8707 8593 565 15115 5950 9131 9649 DL-3-aminoisobutyrate 53003 16450 17185 9980 10644 10038 10084 9047 8435 7186 9006 13495 11689 7484 12125 9753 2045 2974 1926 3171 1867 6732 3616 1819 2135 3318 1444 3643 2272 19921 1381 dodecanoic acid 3650 3094 3880 2669 4365 5160 4673 8886 3578 3107 2976 3910 3990 5257 3381 4197 3619 3443 2964 6861 6517 4183 2818 2351 5634 4360 1795 4062 3703 8842 4217 fucose 52444 111264 119049 45412 83310 52409 107413 72758 25067 24356 46172 102605 83080 101162 100531 76259 271317 438061 213488 426528 494626 766843 469060 147226 454447 444775 69669 746979 530408 682368 677506 fuculose 3381 2796 5300 1500 32519 896 2933 2821 1567 1588 2323 2431 957 2708 26872 2809 2514.7 1188 1759 2874.4 4147.7 5187.1 2123.8 787.54 4042.5 2188.2 1081.5 5634.5 4237.3 3441.4 3896 fumarate 2847 4259 4395 826 5658 2940 1126 1646 565 746 1085 2015 3424 1584 2243 818 9409 2467 4521 7925 12049 11785 2778 4362 9804 6933 3071 5887 8003 12406 5159 glucose 114666 357954 355940 194715 295429 167533 349960 167341 185824 82777 197387 428999 343592 318873 320654 284370 30192 181765 18008 41027 135844 191164 26162 90263 98923 123133 15497 108801 92491 200609 60124 glutamate 739 3168 4255 977 543 1189 1750 575 360 377 502 1445 2283 619 469 405 7137 1325 750 2363 10159 15587 48647 2613 5011 2478 2214 8068 84330 133087 6183 glycerate 647 821 1006 520 622 453 232 476 228 188 484 683 844 288 565 280 4305 1872 1500 1844 7541 6736 2009 730 4623 1397 661 4113 3401 4308 1636 glycerol 97448 110697 114878 84091 103040 90181 128715 109573 57477 70769 71765 118720 120572 348752 117389 82327 157902 171078 77220 225671 235785 267234 294230 129126 269327 241895 68163 178619 150132 348092 266797 glycerol-1-phosphate 11988 10641 14661 3079 7864 9424 16000 14459 5298 4071 7479 12373 12560 11020 13625 8867 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 glycolate 1122 1728 1576 534 1366 795 624 938 463 387 829 1317 1098 1006 1209 678 13451 8673 6549 12266 23810 21599 6018 3435 12808 8176 3586 15846 10982 17952 8511 guanine 10761 25310 25359 11024 18350 14067 10045 13957 5512 4256 12573 37972 22820 15690 12194 16085 8211 12540 8472 14845 13809 40396 3283 5540 19859 5021 1424 13130 2885 14652 11107 guanosine 16588 32034 44131 7781 61821 32894 31303 37213 8639 8830 10046 16950 47090 40006 61472 16795 8033 6380 2814 6122 55787 4919 739 5848 16685 19047 764 39374 5592 58486 4851 heptadecanoic acid 153473 116112 108108 107219 111387 153592 119000 161689 110588 103199 105895 134317 125833 114750 99049 133919 28103 29009 24632 37164 39160 25513 7462 14463 36784 22860 6239 29502 13383 29714 29987 hypoxanthine 187577 224124 166309 95420 126503 192189 177521 223001 62728 42553 133990 259766 223861 191938 84585 184046 54863 25550 34917 71239 139451 102459 27014 14680 94036 14404 17898 104747 55111 30402 50450 inosine 57594 60222 78029 28203 99380 87622 101192 106500 23044 27918 25376 36376 93609 69228 106127 51257 27356 224 5964 10815 130920 132 219 9184 40 38507 4473 267 42016 122096 386 isoleucine 107980 487416 567405 115584 256199 181538 359003 98038 50635 49495 91879 450039 306801 356755 418521 117831 27128 64875 5674 48950 55748 287468 884847 51491 63292 99876 7833 211650 85897 542250 278676 leucine 122916 727251 837633 175842 359327 246031 474595 134271 60106 69031 123817 541067 350381 504234 514024 140533 35099 62039 5647 47511 62447 295911 800537 53699 68992 110819 8783 221942 87765 607690 307842 L-homoserine 838 1790 1854 662 690 344 500 666 121 100 621 1253 929 717 1169 599 94365 80410 64179 147041 107286 62272 28719 69257 106970 98878 22433 94658 60721 108163 60376 lignoceric acid 97048 63180 78724 82433 111713 104999 143040 106305 55883 72194 86901 109881 106717 69297 87299 80233 27631 23501 26769 29502 37219 19207 24366 23458 37162 27708 13769 25401 31491 56759 31547 linoleic acid 130128 123542 124929 103719 130034 133881 100282 143140 109884 110030 107524 136580 113166 191872 109830 132503 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 linolenic acid 4669 2592 4197 2417 4215 4162 3597 4045 4086 3693 3706 3953 3884 5704 3278 4151 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 lysine 781 3828 6802 689 991 734 1929 623 180 212 712 2297 954 2449 2929 529 140 257 101 115 191 1648 9696 181 329 417 186 638 576 1568 436 lyxose 3819 52198 23937 75487 25636 8240 84808 74294 6012 51989 93503 122483 95368 2855 14485 142053 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 mannose 126940 237405 148962 117451 161688 113629 189049 146164 18011 60445 132835 157992 308949 161009 359381 145530 11584 3074 5708 3453 10315 13011 1261 1380 11337 7693 1827 8193 10575 12555 4560 methionine 15030 106256 148072 23182 41053 39653 83237 22904 7324 6348 27208 71917 75172 57262 67594 20061 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 methionine sulfoxide 4258 12867 24209 3671 9756 5479 3589 6428 1027 1066 6145 14175 7029 17521 15923 2893 4525 7897 1570 5100 5378 15730 104014 7952 8292 8938 1804 21907 9088 43922 13200 methylamine 4018 5930 6577 2764 6357 3567 4105 2792 3009 2183 3442 4638 3858 21637 4412 3680 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 myo-inositol 9490 8306 35322 13723 31228 2850 10107 10573 1953 2033 47561 8020 7465 11621 14922 3608 13602 16345 6299 11346 4552 22673 10869 13055 4652 13954 980 5073 46519 21987 44069 myristic acid 106437 84950 84769 81463 76238 181057 79834 156441 92421 72277 95320 119711 108679 157682 75665 125185 35945 31525 26594 44773 56266 33055 9654 16693 85696 29066 8261 37380 20565 73419 38213 nonanoic acid 1125 1061 898 653 1313 795 816 1090 662 701 692 938 1073 618 1204 888 2241 1849 2574 2801 2713 2677 1408 1388 2646 2604 1657 2044 1473 3312 2330 norvaline 8636 5777 8195 8164 8009 781 9454 7393 513 453 943 3418 2059 1609 1482 628 2215 4529 1067 3537 9059 13658 8526 2418 2472 4638 716 4228 3055 71059 10748 oleic acid 643421 601552 597434 573910 167626 612123 229703 643452 600511 237628 607185 632583 609719 625854 61888 631632 136466 130164 139409 143513 147763 136074 104058 10874 151162 136076 12561 138226 17088 144062 56050 O-phosphorylethanolamine 11224 10933 8451 3380 10995 8882 9365 11251 2098 1760 5551 6039 8833 8655 10612 7244 663 300 337 503 1255 882 1753 140 679 780 232 1666 706 703 742 ornithine 6990 47096 46906 7525 8765 10336 19143 7154 1638 2003 6159 22125 16049 10614 11382 7121 288738 195902 127959 194416 657926 437972 295232 228482 244631 190467 145168 363863 499131 545074 354162 oxoproline 83618 296812 209154 51405 85509 99529 126496 94664 18891 21728 43847 101025 114893 62151 62006 44957 664325 1233088 1372354 574359 494618 826663 1266822 660021 1261835 1003522 930204 688049 562467 1005825 385344 palmitic acid 1518242 5593247 5602968 5525032 5726861 2930675 5529153 2917368 5421382 5248060 5453838 3194170 5511555 5366490 5650383 5603797 6564 3977 4336 4311 5733 5755 2346 3665 14150 3178 1923 7628 5537 21029 4993 palmitoleic acid 34016 644 24025 21189 17711 58380 15214 47739 21909 20361 27066 36073 32067 66897 21511 36631 358756 57091 136619 362151 119716 206938 24534 58040 249065 138594 61603 346107 231428 220066 75109 pentadecanoic acid 514011 343000 290912 535044 436021 822445 665572 560281 337397 260750 485178 371547 397707 501002 290072 480437 49407 63384 18237 49688 75160 140005 42209 39258 77275 51251 6221 143114 38509 215751 49300 phenylacetate 25456 88106 276962 249417 32642 241007 44570 18742 240145 6376 17893 56758 45624 54411 39620 23288 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 phenylalanine 16114 153339 295043 30423 82189 40516 106135 33709 5930 6239 28789 112690 88796 69876 168117 21132 4465 11144 775 5506 6979 45826 388711 11633 9220 15974 582 40707 19273 55557 61286 phosphate 42583 46481 46417 31587 46055 41952 48558 45302 30711 33607 34663 46130 48098 10950 46338 31910 46227 37136 39198 18533 78697 66755 40004 22272 75426 91595 36874 78676 88383 100568 61390 phosphogluconate 4791 5003 7445 4029 5528 4846 5615 6949 1302 1725 2956 3494 6431 3398 11913 3089 4990 1074 2322 3271 7032 4150 160 441 5969 10039 625 8845 2684 2376 3389 phytol 58277 31105 36067 41792 32259 41890 33041 58658 42637 22238 59304 41567 38735 33455 19492 47106 10463 4166 3455 9311 12632 9273 2829 3683 19925 5182 8367 16751 24092 17569 9017 serine 1723 17960 21842 2354 4663 3639 5729 1674 604 624 2169 12585 8084 5193 7456 1429 2995 3064 464 1750 5994 22584 191454 4411 8191 4086 486 7813 5076 33568 13977 spermidine 449 1897 3628 65360 804 979 68804 63901 64112 94 573 1195 1936 849 2226 168 9053 9053 9259 8628 25239 9111 3941 9094 27032 8934 8500 9670 9317 26597 9552 squalene 6915 3921 3504 3507 3447 7782 3051 11120 4208 4776 5968 8115 4604 4069 6041 5703 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 stearic acid 23743 3864891 2896338 4770019 4972227 4532262 3208820 4761319 2456982 4251778 4941058 4936046 4899496 2894749 4743980 4970593 685462 53993 682757 1218533 1109946 337208 347875 1134041 261915 1247643 1288976 1258340 1066305 312688 384362 succinate 1972 2473 3024 1443 1656 1227 1991 993 661 809 859 1117 1632 462 1115 683 193213 5302 100847 129047 37058 22205 3949 3046 199218 130490 3766 289191 51743 16780 5692 sucrose 7045 1786 7143 5721 2421 5406 6617 6113 508320 3035 5161 6701 15093 3809 4929 5530 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 tagatose 66337 83104 89501 24578 39945 44901 59892 69642 250127 31329 84677 126399 153870 61920 76657 399175 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 taurine 3774 6001 44150 1377 7809 1949 5261 4615 734 257 11533 10095 2398 5141 17966 1635 2339 1148 1054 1767 3776 5261 2374 959 1671 1541 1106 4523 4853 4319 2504 threonine 2210 26724 29967 3471 8099 5987 9472 2622 881 856 3409 14071 8723 6743 10442 1910 2436 2768 624 2190 6303 26323 131033 3620 6199 3595 561 9512 4094 40007 27815 threose 1154 913 1022 888 796 500 624 675 678 549 739 887 778 758 1099 908 380 838 434 268 823 1646 936 279 486 186 439 349 260 2890 264 thymine 53172 21087 25620 53718 31805 57021 30516 70936 31206 30724 18422 45523 35744 23377 16779 57529 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 trehalose 4504 53268 2466 48702 4375 3838 81461 49737 1613 2075 2611 1438 4020 4000 637 2183 21140 6684 27802 22292 48166 18226 1179 16750 42258 31703 3187 77273 15374 9004 6864 tyrosine 28702 262961 427632 49127 103034 57954 151991 26336 4785 4304 30062 176256 56920 172253 176940 24542 5628 48255 3802 15546 24003 153916 746567 47037 19575 51045 2620 105828 45351 210198 117170 uracil 312946 234578 168784 282514 189806 458278 216424 516399 165855 157056 190559 353761 329214 211647 82308 332731 322094 66445 111308 226981 343720 353556 16132 81733 426863 71084 58541 331316 214576 207367 157880 urea 5432 7807 5938 4779 4056 5987 5640 3852 6515 4371 9376 3901 7065 313496 4741 6348 5399 1280 1087 3145 24802 3501 148401 1715 1826 4164 2227 6564 4029 9387 126682 uric acid 586 931 629 631 785 1251 590 1284 57 362 753 465 929 338 326 159 5233 4305 1257 7147 15890 3415 934 918 11062 12414 563 23807 5755 21594 7142 uridine 7321 10038 16106 3677 19391 10268 20423 25843 4867 3757 2427 9761 20491 10601 20254 10564 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 ursodeoxycholic acid 2912 13878 8986 3316 6492 610 5427 2804 3361 2368 4916 5334 1207 4450 7787 2138 3197 2949 1190 6010 1242 4625 407 1568 2425 2245 694 3282 9872 5856 7730 xanthurenic acid 146 261 408 117 357 339 269 178 65 133 235 262 1005 343 162 164 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 xylose 257785 125404 131369 195679 82233 296250 232637 205984 195749 134865 238722 316856 243432 117596 85971 357720 22729 4168 10118 19629 49322 8419 2909 3126 43947 6221 6448 39142 21259 49843 9888 β-alanine 41155 43995 45763 35156 38965 39481 40057 34418 35782 29728 36429 43724 42504 23894 42186 37489 8633 5503 7801 10552 11053 8255 8550 7166 8610 6350 7493 8857 11203 17852 10004 γ-aminobutyrate 419 707 822 468 394 561 331 294 185 198 708 575 634 465 522 367 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 0.000001 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem_ID KEGG_ID 1-monopalmitin 14900 2-(4-hydroxyphenyl)ethanol 10393 C06044 2-hydroxyvalerate 98009 2-ketoadipate 71 C00322 2-ketoisocaproic acid 70 C00233 5-aminovalerate 138 C00431 adenosine 60961 C00212 alanine 5950 C00041 arachidic acid 10467 C06425 aspartate 44367445 C00049 azelaic acid 2266 C08261 cellobiose 10712 C01971 chenodeoxycholic acid 10133 C02528 cholic acid 221493 C00695 decanoic acid 2969 C01571 deoxycholic acid 222528 C04483 dihydroxyacetone 670 C00184 DL-3-aminoisobutyrate 25201103 C08217 dodecanoic acid 3893 C02679 fucose 17106 C01019 fuculose 6857362 C01721 fumarate 5460307 C00122 glucose 5793 C00031 glutamate 33032 C00025 glycerate 439194 C00258 glycerol 753 C00116 glycerol-1-phosphate 754 C03189 glycolate 3698251 C00160 guanine 135398634 C00242 guanosine 135398635 C00387 heptadecanoic acid 10465 hypoxanthine 790 C00262 inosine 135398641 C00294 isoleucine 6306 C00407 leucine 6106 C00123 L-homoserine 12647 C00263 lignoceric acid 11197 C08320 linoleic acid 5280450 C01595 linolenic acid 5280450 C01595 lysine 5962 C00047 lyxose 439240 C00476 mannose 18950 C00159 methionine 6137 C00073 methionine sulfoxide 847 methylamine 6329 C00218 myo-inositol 892 C00137 myristic acid 11005 C06424 nonanoic acid 8158 C01601 norvaline 65098 C01826 oleic acid 445639 C00712 O-phosphorylethanolamine 1015 C00346 ornithine 6262 C00077 oxoproline 7405 C01879 palmitic acid 985 C00249 palmitoleic acid 445638 C08362 pentadecanoic acid 13849 C16537 phenylacetate 4409936 C07086 phenylalanine 6140 C00079 phosphate 1061 C00009 phosphogluconate 20586507 C00345 phytol 5280435 C01389 serine 5951 C00065 spermidine 1102 C00315 squalene 638072 stearic acid 5281 C01530 succinate 1110 C00042 sucrose 5988 C00089 tagatose 439312 C00795 taurine 1123 C00245 threonine 6288 C00188 threose 439665 C06463 thymine 1135 C00178 trehalose 7427 C01083 tyrosine 6057 C00082 uracil 1174 C00106 urea 1176 C00086 uric acid 1175 C00366 uridine 6029 C00299 ursodeoxycholic acid 31401 C07880 xanthurenic acid 5699 C02470 xylose 135191 C00181 β-alanine 239 C00099 γ-aminobutyrate 119 C00334 METABOLITES_END #END