#METABOLOMICS WORKBENCH jwalejko_20180831_134021 DATATRACK_ID:1488 STUDY_ID:ST001060 ANALYSIS_ID:AN001730 PROJECT_ID:PR000711 VERSION 1 CREATED_ON September 21, 2018, 3:09 pm #PROJECT PR:PROJECT_TITLE Multi-omics Approach Reveals Metabolic Changes in the Heart at Birth PR:PROJECT_SUMMARY During late gestation, the fetal heart primarily relies on glucose and lactate PR:PROJECT_SUMMARY to support rapid growth and development. While numerous studies describe changes PR:PROJECT_SUMMARY in heart metabolism a few weeks after birth to preferentially utilize fatty PR:PROJECT_SUMMARY acids, little is known about metabolic changes of the heart within the first day PR:PROJECT_SUMMARY following birth. Therefore, we used the ovine model of pregnancy to investigate PR:PROJECT_SUMMARY metabolic differences between the near-term fetal and the newborn heart. Samples PR:PROJECT_SUMMARY were collected for metabolomic, lipidomic, and transcriptomic approaches from PR:PROJECT_SUMMARY the left and right ventricles and intraventricular septum in 7 fetuses at PR:PROJECT_SUMMARY gestational day 142 and 7 newborn lambs on the day of birth. We observed greater PR:PROJECT_SUMMARY abundance of metabolites involved in butanoate and propanoate metabolism, and PR:PROJECT_SUMMARY glycolysis in the term fetal heart (FDR-corrected p<0.10) and differential PR:PROJECT_SUMMARY expression in these pathways were confirmed with single-sample gene set PR:PROJECT_SUMMARY enrichment analysis (ssGSEA) (FDR-corrected p<0.05). Immediately following PR:PROJECT_SUMMARY birth, newborn hearts displayed enrichment in purine, fatty acid, and PR:PROJECT_SUMMARY glycerophospholipid metabolic pathways, as well as oxidative phosphorylation PR:PROJECT_SUMMARY with significant alterations in both lipids and metabolites to support PR:PROJECT_SUMMARY transcriptomic findings. While other studies suggest a switch from carbohydrate PR:PROJECT_SUMMARY metabolism to fatty acid metabolism in the neonatal heart in as early as 2 weeks PR:PROJECT_SUMMARY following birth, our data show that this metabolic switch in the heart begins by PR:PROJECT_SUMMARY the first day of postnatal life. A better understanding of metabolic alterations PR:PROJECT_SUMMARY that occur in the heart following birth may improve treatment of neonates at PR:PROJECT_SUMMARY risk for heart failure. PR:INSTITUTE University of Florida PR:DEPARTMENT Pharmacodynamics PR:LAST_NAME Keller-Wood PR:FIRST_NAME Maureen PR:ADDRESS 1345 SW Archer Rd, PO 100487, Gainesville, FL, 32610 PR:EMAIL kellerwd@cop.ufl.edu PR:PHONE NA #STUDY ST:STUDY_TITLE NMR Metabolomics of Near-Term Fetal and Newborn Sheep Cardiac Tissue (part-I) ST:STUDY_TYPE Comparison ST:STUDY_SUMMARY Cardiac tissue from near-term fetal and newborn sheep were compared via NMR ST:STUDY_SUMMARY metabolomic analysis ST:INSTITUTE University of Florida ST:DEPARTMENT Biochemistry & Molecular Biology ST:LAST_NAME Walejko ST:FIRST_NAME Jacquelyn ST:ADDRESS R3-226 Academic Research Building, Department of Biochemistry and Molecular ST:ADDRESS Biology, PO Box 100245, Gainesville, FL 32610-0245 ST:EMAIL jwalejko@ufl.edu ST:PHONE na ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 41 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Ovis aries SU:TAXONOMY_ID 9940 SU:AGE_OR_AGE_RANGE 142 days gestation (fetal); Within 24 hours of birth (newborn) #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1477 1477_LV Age:Newborn | Area_heart:Left_ventricle | Sex:Male NMR_ID=70 SUBJECT_SAMPLE_FACTORS 5562C 5562C_RV Age:Newborn | Area_heart:Right_ventricle | Sex:Female NMR_ID=73 SUBJECT_SAMPLE_FACTORS 1481 1481_S Age:Fetal | Area_heart:Septum | Sex:Female NMR_ID=74 SUBJECT_SAMPLE_FACTORS 1767A 1767A_LV Age:Newborn | Area_heart:Left_ventricle | Sex:Female NMR_ID=75 SUBJECT_SAMPLE_FACTORS 5562A 5562A_S Age:Newborn | Area_heart:Septum | Sex:Female NMR_ID=76 SUBJECT_SAMPLE_FACTORS 1335A 1335A_S Age:Fetal | Area_heart:Septum | Sex:Male NMR_ID=77 SUBJECT_SAMPLE_FACTORS 1335B 1335B_LV Age:Fetal | Area_heart:Left_ventricle | Sex:Male NMR_ID=81 SUBJECT_SAMPLE_FACTORS 1237A 1237A_RV Age:Fetal | Area_heart:Right_ventricle | Sex:Male NMR_ID=82 SUBJECT_SAMPLE_FACTORS 1237B 1237B_LV Age:Fetal | Area_heart:Left_ventricle | Sex:Female NMR_ID=83 SUBJECT_SAMPLE_FACTORS 1767B 1767B_S Age:Newborn | Area_heart:Septum | Sex:Female NMR_ID=84 SUBJECT_SAMPLE_FACTORS 5562B 5562B_RV Age:Newborn | Area_heart:Right_ventricle | Sex:Male NMR_ID=85 SUBJECT_SAMPLE_FACTORS 1335A 1335A_LV Age:Fetal | Area_heart:Left_ventricle | Sex:Male NMR_ID=86 SUBJECT_SAMPLE_FACTORS 1555A 1555A_RV Age:Fetal | Area_heart:Right_ventricle | Sex:Male NMR_ID=87 SUBJECT_SAMPLE_FACTORS 1562A 1562A_S Age:Fetal | Area_heart:Septum | Sex:Male NMR_ID=88 SUBJECT_SAMPLE_FACTORS 5562C 5562C_LV Age:Newborn | Area_heart:Left_ventricle | Sex:Female NMR_ID=89 SUBJECT_SAMPLE_FACTORS 5562B 5562B_LV Age:Newborn | Area_heart:Left_ventricle | Sex:Male NMR_ID=90 SUBJECT_SAMPLE_FACTORS 1767B 1767B_LV Age:Newborn | Area_heart:Left_ventricle | Sex:Female NMR_ID=91 SUBJECT_SAMPLE_FACTORS 1767A 1767A_S Age:Newborn | Area_heart:Septum | Sex:Female NMR_ID=92 SUBJECT_SAMPLE_FACTORS 1462 1462_RV Age:Newborn | Area_heart:Right_ventricle | Sex:Male NMR_ID=94 SUBJECT_SAMPLE_FACTORS 5562A 5562A_RV Age:Newborn | Area_heart:Right_ventricle | Sex:Female NMR_ID=96 SUBJECT_SAMPLE_FACTORS 1462 1462_S Age:Newborn | Area_heart:Septum | Sex:Male NMR_ID=97 SUBJECT_SAMPLE_FACTORS 1555A 1555A_LV Age:Fetal | Area_heart:Left_ventricle | Sex:Male NMR_ID=98 SUBJECT_SAMPLE_FACTORS 1237B 1237B_S Age:Fetal | Area_heart:Septum | Sex:Female NMR_ID=99 SUBJECT_SAMPLE_FACTORS 1767B 1767B_RV Age:Newborn | Area_heart:Right_ventricle | Sex:Female NMR_ID=100 SUBJECT_SAMPLE_FACTORS 1462 1462_LV Age:Newborn | Area_heart:Left_ventricle | Sex:Male NMR_ID=101 SUBJECT_SAMPLE_FACTORS 1562A 1562A_RV Age:Fetal | Area_heart:Right_ventricle | Sex:Male NMR_ID=102 SUBJECT_SAMPLE_FACTORS 1335A 1335A_RV Age:Fetal | Area_heart:Right_ventricle | Sex:Male NMR_ID=103 SUBJECT_SAMPLE_FACTORS 1562A 1562A_LV Age:Fetal | Area_heart:Left_ventricle | Sex:Male NMR_ID=104 SUBJECT_SAMPLE_FACTORS 5562C 5562C_S Age:Newborn | Area_heart:Septum | Sex:Female NMR_ID=105 SUBJECT_SAMPLE_FACTORS 1767A 1767A_RV Age:Newborn | Area_heart:Right_ventricle | Sex:Female NMR_ID=106 SUBJECT_SAMPLE_FACTORS 1237A 1237A_S Age:Fetal | Area_heart:Septum | Sex:Male NMR_ID=107 SUBJECT_SAMPLE_FACTORS 1481 1481_LV Age:Fetal | Area_heart:Left_ventricle | Sex:Female NMR_ID=108 SUBJECT_SAMPLE_FACTORS 1335B 1335B_S Age:Fetal | Area_heart:Septum | Sex:Male NMR_ID=109 SUBJECT_SAMPLE_FACTORS 1477 1477B_RV Age:Newborn | Area_heart:Right_ventricle | Sex:Male NMR_ID=110 SUBJECT_SAMPLE_FACTORS 1477 1477B_S Age:Newborn | Area_heart:Septum | Sex:Male NMR_ID=111 SUBJECT_SAMPLE_FACTORS 5562B 5562B_S Age:Newborn | Area_heart:Septum | Sex:Male NMR_ID=112 SUBJECT_SAMPLE_FACTORS 1481 1481_RV Age:Fetal | Area_heart:Right_ventricle | Sex:Female NMR_ID=113 SUBJECT_SAMPLE_FACTORS 1237B 1237B_RV Age:Fetal | Area_heart:Right_ventricle | Sex:Female NMR_ID=114 SUBJECT_SAMPLE_FACTORS 5562A 5562A_LV Age:Newborn | Area_heart:Left_ventricle | Sex:Female NMR_ID=115 SUBJECT_SAMPLE_FACTORS 1237A 1237A_LV Age:Fetal | Area_heart:Left_ventricle | Sex:Male NMR_ID=116 SUBJECT_SAMPLE_FACTORS 1335B 1335B_RV Age:Fetal | Area_heart:Right_ventricle | Sex:Male NMR_ID=117 #COLLECTION CO:COLLECTION_SUMMARY Ewes were assigned to one of two groups: (1) a fetal group (n=7, 3 singleton and CO:COLLECTION_SUMMARY 2 multiple gestation pregnancies); (2) a newborn group (n=7, 2 singleton and 2 CO:COLLECTION_SUMMARY multiple gestation pregnancies). Heart tissue was collected from the right CO:COLLECTION_SUMMARY ventricle (RV), left ventricle (LV), and intraventricular septum (IVS) on the CO:COLLECTION_SUMMARY day of birth (newborn group) or at gestational day 142 (fetal group) and CO:COLLECTION_SUMMARY immediately frozen in liquid nitrogen. Samples were stored at -80 °C until data CO:COLLECTION_SUMMARY collection. CO:SAMPLE_TYPE Cardiac tissue CO:COLLECTION_METHOD Heart tissue was collected under sterile conditions and immediately frozen in CO:COLLECTION_METHOD liquid nitrogen CO:COLLECTION_LOCATION University of Florida CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS Cryovials CO:STORAGE_VIALS Cryovials #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Heart tissue (20-50 mg) was cut and weighed on dry ice before being placed on a SP:SAMPLEPREP_SUMMARY sterile agar plate. Thirty μL of deuterium oxide (D2O) was added to each tissue SP:SAMPLEPREP_SUMMARY sample before being placed in a 4 mm HR-MAS rotor (Bruker Biospin, Billerica, SP:SAMPLEPREP_SUMMARY MA, USA) and leftover D2O (from original 30 μL) was added to the rotor with a SP:SAMPLEPREP_SUMMARY pipette after placement of tissue. The samples were kept on dry ice until data SP:SAMPLEPREP_SUMMARY acquisition. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:ACQUISITION_DATE Aug-16 AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Bruker Avance III NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:FIELD_FREQUENCY_LOCK H2O+D2O NM:SPECTROMETER_FREQUENCY 600 MHz NM:NMR_PROBE 4mm HR-MAS NM:NMR_SOLVENT D2O NM:NMR_TUBE_SIZE 4mm HRMAS rotor NM:SHIMMING_METHOD Topshim NM:PULSE_SEQUENCE noesypr1d NM:WATER_SUPPRESSION Presaturation NM:POWER_LEVEL 18 W NM:RECEIVER_GAIN 40.3 NM:OFFSET_FREQUENCY 2819.74 NM:PRESATURATION_POWER_LEVEL 3.98E-05 NM:TEMPERATURE 4C NM:NUMBER_OF_SCANS 128 NM:DUMMY_SCANS 8 NM:ACQUISITION_TIME 1.3598 sec NM:RELAXATION_DELAY 2 sec NM:SPECTRAL_WIDTH 10.0155 ppm NM:NUM_DATA_POINTS_ACQUIRED 16344 NM:REAL_DATA_POINTS 32768 NM:LINE_BROADENING 2 NM:APODIZATION Exponential NM:BASELINE_CORRECTION_METHOD Polynomial order 5 #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Area under the curve NMR_METABOLITE_DATA_START Samples 1477_LV 5562C_RV 1481_S 1767A_LV 5562A_S 1335A_S 1335B_LV 1237A_RV 1237B_LV 1767B_S 5562B_RV 1335A_LV 1555A_RV 1562A_S 5562C_LV 5562B_LV 1767B_LV 1767A_S 1462_RV 5562A_RV 1462_S 1555A_LV 1237B_S 1767B_RV 1462_LV 1562A_RV 1335A_RV 1562A_LV 5562C_S 1767A_RV 1237A_S 1481_LV 1335B_S 1477B_RV 1477B_S 5562B_S 1481_RV 1237B_RV 5562A_LV 1237A_LV 1335B_RV Factors Age:Newborn | Area_heart:Left_ventricle | Sex:Male Age:Newborn | Area_heart:Right_ventricle | Sex:Female Age:Fetal | Area_heart:Septum | Sex:Female Age:Newborn | Area_heart:Left_ventricle | Sex:Female Age:Newborn | Area_heart:Septum | Sex:Female Age:Fetal | Area_heart:Septum | Sex:Male Age:Fetal | Area_heart:Left_ventricle | Sex:Male Age:Fetal | Area_heart:Right_ventricle | Sex:Male Age:Fetal | Area_heart:Left_ventricle | Sex:Female Age:Newborn | Area_heart:Septum | Sex:Female Age:Newborn | Area_heart:Right_ventricle | Sex:Male Age:Fetal | Area_heart:Left_ventricle | Sex:Male Age:Fetal | Area_heart:Right_ventricle | Sex:Male Age:Fetal | Area_heart:Septum | Sex:Male Age:Newborn | Area_heart:Left_ventricle | Sex:Female Age:Newborn | Area_heart:Left_ventricle | Sex:Male Age:Newborn | Area_heart:Left_ventricle | Sex:Female Age:Newborn | Area_heart:Septum | Sex:Female Age:Newborn | Area_heart:Right_ventricle | Sex:Male Age:Newborn | Area_heart:Right_ventricle | Sex:Female Age:Newborn | Area_heart:Septum | Sex:Male Age:Fetal | Area_heart:Left_ventricle | Sex:Male Age:Fetal | Area_heart:Septum | Sex:Female Age:Newborn | Area_heart:Right_ventricle | Sex:Female Age:Newborn | Area_heart:Left_ventricle | Sex:Male Age:Fetal | Area_heart:Right_ventricle | Sex:Male Age:Fetal | Area_heart:Right_ventricle | Sex:Male Age:Fetal | Area_heart:Left_ventricle | Sex:Male Age:Newborn | Area_heart:Septum | Sex:Female Age:Newborn | Area_heart:Right_ventricle | Sex:Female Age:Fetal | Area_heart:Septum | Sex:Male Age:Fetal | Area_heart:Left_ventricle | Sex:Female Age:Fetal | Area_heart:Septum | Sex:Male Age:Newborn | Area_heart:Right_ventricle | Sex:Male Age:Newborn | Area_heart:Septum | Sex:Male Age:Newborn | Area_heart:Septum | Sex:Male Age:Fetal | Area_heart:Right_ventricle | Sex:Female Age:Fetal | Area_heart:Right_ventricle | Sex:Female Age:Newborn | Area_heart:Left_ventricle | Sex:Female Age:Fetal | Area_heart:Left_ventricle | Sex:Male Age:Fetal | Area_heart:Right_ventricle | Sex:Male Lipid (-CH3) 8.2511 4.361 3.6008 8.8766 3.3171 4.9116 4.7017 4.7333 4.1827 4.5052 4.1536 4.4522 4.2618 3.899 5.917 3.9864 4.5458 6.2887 4.4458 4.0375 4.4256 5.739 4.4864 4.6109 4.5449 5.3905 3.855 4.0303 4.808 6.0542 4.376 4.5876 5.1286 7.2782 6.3998 5.3083 5.7527 7.4567 4.3861 5.2093 5.671 Valine 0.089992 0.10335 0.076721 0.084375 0.093536 0.05698 0.099746 0.081675 0.081712 0.06633 0.096813 0.062331 0.079881 0.11503 0.068669 0.11124 0.089876 0.096444 0.14603 0.084181 0.090582 0.067342 0.079599 0.085213 0.11943 0.13163 0.089645 0.12315 0.092681 0.084032 0.087581 0.076866 0.076407 0.053909 0.070188 0.11333 0.06807 0.053878 0.079571 0.069037 0.069106 1-2-Propanediol 2.3477 1.5292 0.17326 2.2034 3.3841 0.13685 0.15723 0.24833 0.17772 1.6626 0.87505 0.17302 0.10063 0.14431 1.4891 0.9054 2.7629 2.5148 2.3856 7.439 1.3042 0.10071 0.20454 2.0336 6.526 0.19514 0.19291 0.14439 1.3297 2.1957 0.18242 0.16408 0.14662 1.5547 1.2294 1.0797 0.19534 0.11636 2.2694 0.16866 0.14017 Ethanol 0.67095 0.46313 0.038452 1.0989 1.1881 0.030644 0.070842 0.13972 0.07057 0.55379 0.19717 0.048514 0.065288 0.087721 0.23119 0.16016 3.834 1.2606 0.83349 3.3777 0.29804 0.072184 0.10865 0.94416 3.3699 0.10687 0.063703 0.052213 0.40056 0.81558 0.11288 0.10936 0.069966 0.38149 0.38446 0.31588 0.15639 0.11933 0.60244 0.11034 0.1008 Alanine 0.85523 0.76679 1.1686 0.78677 0.79789 1.134 1.1091 1.531 1.4109 0.76404 0.82239 1.3404 1.149 1.7629 0.60223 0.89222 0.87599 1.0617 1.1796 0.6784 0.89977 0.87337 1.6452 0.80515 0.98103 1.9373 1.4384 1.3754 0.88136 0.99206 1.6024 1.3572 1.1771 0.72329 0.79849 0.94825 1.2119 1.3052 0.80644 1.454 1.16 Lipid (Beta-CH2) 2.7622 0.68607 0.18005 3.3067 0.24051 0.3909 0.46164 0.17827 0.29444 0.27242 0.28405 0.41357 0.15681 0.26313 0.5324 0.384 0.23837 1.2714 0.26176 0.13978 0.6913 0.40029 0.24096 0.20143 0.41928 0.24628 0.18307 0.315 0.53832 1.3825 0.21392 0.1626 0.45599 1.3202 1.5545 0.4346 0.3905 0.89524 0.3792 0.40386 0.31836 Lipid (Alpha-CH2) 2.488 0.60634 0.14309 2.7984 0.39078 0.39108 0.39332 0.41045 0.25127 0.37532 0.25252 0.50012 0.18701 0.23179 0.66482 0.48079 0.30989 1.3894 0.26725 0.38157 0.45103 0.3788 0.35175 0.50733 0.58883 0.56937 0.40837 0.35443 0.64797 1.3179 0.35924 0.35025 0.69111 1.6187 1.7549 0.62972 0.6656 1.0224 0.64024 0.71011 0.71527 Glutamate 2.4672 2.3286 1.1233 1.7555 1.8998 0.78924 1.0323 1.5053 1.4467 1.7545 2.0897 1.1084 1.6444 1.1495 2.0734 2.2995 1.8702 2.0064 1.7235 1.5092 0.93844 1.293 2.0262 1.8832 1.3228 1.3984 1.0451 1.1077 2.2967 2.1303 1.5401 1.597 1.3166 2.074 2.1327 2.3342 1.1892 1.1534 2.0831 1.2735 1.4496 Succinate 0.29469 0.2396 0.26418 0.27088 0.15052 0.43298 0.29682 0.71852 0.40864 0.29948 0.26184 0.67341 0.4005 0.72193 0.20317 0.22348 0.29029 0.3764 0.37477 0.21475 0.32487 0.2692 0.71692 0.34184 0.4117 0.82002 0.61946 0.69691 0.27832 0.40436 0.72407 0.53407 0.65178 0.21595 0.17271 0.26452 0.65553 0.33069 0.22633 0.69822 0.52419 Glutamine 0.46536 0.50383 0.67465 0.62707 0.33264 0.59717 0.71647 0.72177 0.56459 0.638 0.5747 0.68254 0.66615 1.0297 0.43887 0.43527 0.78451 0.86074 0.78331 0.3487 0.8167 0.52098 0.57401 0.77282 1.0442 1.0075 0.69755 1.0433 0.50305 0.8012 0.88529 0.55713 0.61718 0.63965 0.47231 0.31217 0.60146 0.43496 0.40706 0.83114 0.44943 Glutathione 0.28106 0.34102 0.32623 0.28878 0.32327 0.23594 0.33196 0.40088 0.25579 0.28194 0.33322 0.2842 0.33703 0.26196 0.27563 0.34325 0.30655 0.30223 0.30077 0.2381 0.2742 0.25984 0.31287 0.27914 0.30125 0.27345 0.33034 0.25006 0.31994 0.28695 0.2992 0.33556 0.29007 0.24099 0.26461 0.30482 0.255 0.20965 0.34687 0.25077 0.27447 Hypotaurine 0.16555 0.3416 0.17275 0.15318 0.23812 0.13539 0.11899 0.11264 0.12661 0.17795 0.21409 0.15627 0.11996 0.13479 0.19517 0.2075 0.19021 0.1708 0.20794 0.14803 0.16438 0.083669 0.14365 0.20942 0.21021 0.15913 0.16922 0.13787 0.29983 0.17153 0.14234 0.25258 0.1578 0.16345 0.19168 0.28646 0.1345 0.096531 0.19784 0.11901 0.18644 Dimethylamine 0.094173 0.08558 0.12634 0.037387 0.10419 0.1462 0.098008 0.071352 0.073492 0.068924 0.051954 0.14313 0.10269 0.14065 0.057563 0.061024 0.078401 0.065894 0.051899 0.070273 0.085262 0.095268 0.088528 0.10645 0.1154 0.18836 0.12479 0.13687 0.083778 0.063801 0.092095 0.13689 0.14117 0.08312 0.09417 0.10582 0.16718 0.047271 0.10391 0.085499 0.14226 Creatine 5.6383 6.7625 5.1214 4.0945 5.219 5.3467 5.8537 5.2099 3.958 5.1554 4.7887 5.3585 4.3405 4.7016 5.6611 4.6392 5.9229 4.9112 5.2186 5.3618 5.6583 4.6799 4.542 6.2387 6.6469 6.2366 6.6663 5.0762 6.7203 5.325 5.9902 5.4742 5.5258 4.7656 4.3585 6.0957 7.8947 3.2283 6.0898 5.8584 5.5747 Ethanolamine 0.18563 0.29056 0.31499 0.18833 0.25628 0.32245 0.32734 0.28543 0.23876 0.28656 0.22152 0.35904 0.26946 0.22916 0.25752 0.22117 0.29274 0.20344 0.228 0.23576 0.22955 0.22619 0.25725 0.28717 0.19379 0.24816 0.3844 0.23806 0.25785 0.18171 0.33253 0.30484 0.33136 0.13542 0.1567 0.22438 0.34747 0.1634 0.22033 0.32848 0.2816 Choline 0.83376 1.1431 0.47033 0.91394 0.99805 0.69516 0.83057 0.73571 0.56032 1.1467 1.0462 0.85513 0.58975 0.58916 1.1861 1.1561 1.0998 0.94218 0.77045 1.1144 0.68503 0.54813 0.65413 1.1051 0.83898 0.66947 1.0328 0.63007 1.1758 1.0297 0.6457 0.78266 0.86174 0.5247 0.56638 1.147 0.82137 0.5582 1.3448 0.68851 1.1406 Glycerophosphocholine 4.983 5.743 4.3098 3.4778 5.0881 5.0673 5.1942 4.6304 3.979 4.7221 4.7763 5.2298 5.3726 4.6813 5.9202 4.614 5.3219 4.888 3.8825 5.6613 4.234 4.9562 4.9161 5.4297 5.7293 6.1765 5.292 4.4232 5.7879 4.8112 4.35 4.7243 5.9837 4.119 3.7013 5.6869 5.8644 4.3218 6.3034 4.6287 5.9315 Phosphocholine 5.8935 10.153 7.2297 4.1837 9.3788 7.8926 6.244 6.7421 5.4018 5.7358 7.1493 8.3699 6.4573 4.3502 9.2966 6.9652 5.8699 5.5456 6.2072 7.8691 5.7535 6.6537 6.9882 5.9975 6.2497 5.352 7.8691 4.4314 9.4228 5.659 6.5305 8.1178 7.7551 6.5831 6.2437 9.4387 8.0969 5.3355 9.8927 6.0614 7.7118 Scyllo-inositol 0.52119 0.72841 0.50582 0.27294 0.5907 0.51577 0.41505 0.31505 0.41663 0.54595 0.52245 0.5201 0.39969 0.32379 0.61031 0.59644 0.59114 0.39604 0.56198 0.46241 0.48341 0.43208 0.41408 0.50599 0.50889 0.43648 0.40128 0.35051 0.63416 0.22486 0.50598 0.41088 0.44523 0.41417 0.40378 0.65329 0.63686 0.34373 0.53924 0.50108 0.39039 Taurine 5.2036 7.4968 5.9246 2.4435 6.4276 5.5298 3.2186 5.2094 3.3589 2.9441 4.4921 5.1387 4.1129 1.4722 4.0927 3.7245 2.6975 3.3153 4.5838 6.0649 4.9995 3.4574 5.3898 3.9525 6.3231 1.9141 5.7666 1.2348 6.242 4.205 4.6292 7.1873 4.8794 6.5579 5.8752 6.1886 5.1229 3.4142 5.6121 3.4519 5.2782 Myoinositol 2.6636 3.1317 3.5851 2.4949 3.0193 3.9297 4.5723 3.6801 4.0791 3.0086 2.569 5.0007 3.7452 4.2493 2.9633 3.2739 3.7083 3.0954 3.1603 3.5458 2.5503 4.9682 5.1947 3.1225 3.2161 5.1526 3.8766 4.5435 3.32 2.4544 5.1879 2.9293 5.1025 2.4317 2.1033 3.311 5.4072 2.7294 3.2515 5.7415 4.5134 Lactate 2.2623 1.3945 3.3806 2.1036 1.7145 4.0285 2.6954 3.5812 3.56 1.6241 1.3789 4.3933 3.0886 4.3544 1.344 1.3955 1.8743 2.0673 2.169 1.7761 1.2552 2.3342 4.1519 2.0252 2.0134 4.1002 3.6591 3.3478 1.0758 1.5072 4.4979 2.6311 3.3194 1.3089 1.5911 1.8897 2.8827 2.688 1.7538 4.0668 3.1091 Lipid (-CH=CH-) 1.8095 0.56461 0.11409 2.4532 0.1414 0.38537 0.42465 0.23363 0.22761 0.15948 0.17836 0.35365 0.15457 0.27289 0.77736 0.24451 0.13084 1.1797 0.23166 0.12757 0.51935 0.46068 0.26551 0.27265 0.40224 0.25784 0.19817 0.2214 0.57042 1.1848 0.27689 0.44596 0.53233 0.96916 1.2706 0.45103 0.54967 0.85036 0.23185 0.46403 0.47658 AMP 0.11425 0.15821 0.10592 0.12809 0.15405 0.080397 0.097183 0.034157 0.064098 0.12546 0.13151 0.062933 0.07223 0.073171 0.14967 0.14969 0.18011 0.14487 0.11606 0.10073 0.099653 0.098843 0.055327 0.13688 0.13387 0.041276 0.046685 0.045414 0.17178 0.16949 0.064667 0.087135 0.074883 0.1212 0.14969 0.11593 0.064146 0.037991 0.12573 0.06185 0.081658 Inosine 0.18067 0.096936 0.36812 0.22058 0.10233 0.19636 0.24211 0.16513 0.24559 0.29799 0.21324 0.21289 0.15841 0.13422 0.13907 0.1856 0.14482 0.21952 0.27486 0.20015 0.2836 0.20906 0.2036 0.12437 0.14859 0.13487 0.2938 0.13857 0.11906 0.1379 0.19523 0.19315 0.2091 0.061189 0.18787 0.15242 0.23639 0.13541 0.13749 0.15756 0.099198 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID Lipid (-CH3) Valine C00183 1-2-Propanediol C00583 Ethanol C00469 Alanine C00041 Lipid (Beta-CH2) Lipid (Alpha-CH2) Glutamate C00025 Succinate C00042 Glutamine C00064 Glutathione C00051 Hypotaurine C00519 Dimethylamine C00543 Creatine C00300 Ethanolamine C00189 Choline C00114 Glycerophosphocholine C00670 Phosphocholine C00588 Scyllo-inositol C06153 Taurine C00245 Myoinositol C00137 Lactate C00186 Lipid (-CH=CH-) AMP C00020 Inosine C00294 METABOLITES_END #END