#METABOLOMICS WORKBENCH Karin_20181018_053536 DATATRACK_ID:1546 STUDY_ID:ST001078 ANALYSIS_ID:AN001760 PROJECT_ID:PR000721 VERSION 1 CREATED_ON October 24, 2018, 5:21 pm #PROJECT PR:PROJECT_TITLE Multi-platform metabolomics data from Ndufs4-/- skeletal muscles PR:PROJECT_TYPE Multi-platform metabolomics study PR:PROJECT_SUMMARY Multi-platform metabolomics analysis of white quadriceps and soleus skeletal PR:PROJECT_SUMMARY muscles from the Ndufs4 knockout (Ndufs4-/-) mouse model of human Leigh PR:PROJECT_SUMMARY syndrome. PR:INSTITUTE North-West University PR:LAST_NAME Louw PR:FIRST_NAME Roan PR:ADDRESS Hofman Street PR:EMAIL Roan.Louw@nwu.ac.za PR:PHONE +27 18 299 4074 #STUDY ST:STUDY_TITLE Multi-platform metabolomics data from Ndufs4-/- skeletal muscles (part-V) ST:STUDY_TYPE NMR analysis of Ndufs4-/- white quadriceps muscles ST:STUDY_SUMMARY NMR analysis of Ndufs4-/- and WT mouse white quadriceps muscles ST:INSTITUTE North-West University ST:LAST_NAME Louw ST:FIRST_NAME Roan ST:ADDRESS Hofman Street ST:EMAIL Roan.Louw@nwu.ac.za ST:PHONE +27 18 299 4074 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Ndufs4, https://www.jax.org/strai n/02705 8 SU:AGE_OR_AGE_RANGE 45-50 days SU:GENDER Male SU:ANIMAL_ANIMAL_SUPPLIER Jackson Laboratory (ME, USA) SU:ANIMAL_LIGHT_CYCLE 12:12 h SU:ANIMAL_FEED Rodent Breeder, Cat. #RM1845, LabChef, Nutritionhub SU:ANIMAL_WATER ad libitum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - MQ_1 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_3 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_6 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_7 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_9 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_11 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_13 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_15 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_16 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_18 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_20 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_22 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_25 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_28 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_30 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_31 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_32 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_33 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_36 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_39 Genotype:WT Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_2 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_4 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_5 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_8 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_10 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_14 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_17 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_19 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_21 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_23 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_24 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_26 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_29 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_34 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_35 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_37 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_38 Genotype:Ndufs4-/- Muscle type=White quadriceps SUBJECT_SAMPLE_FACTORS - MQ_40 Genotype:Ndufs4-/- Muscle type=White quadriceps #COLLECTION CO:COLLECTION_SUMMARY Mice were euthanized between postnatal day (P) 45-50 via cervical dislocation at CO:COLLECTION_SUMMARY the same time of day (8:00-9:00 AM) after overnight (12-h) fasting. From both CO:COLLECTION_SUMMARY hind limbs, white muscle portions of quadriceps femoris, as well as soleus CO:COLLECTION_SUMMARY muscles were collected. Tissues were snap-frozen in liquid nitrogen (within 15 CO:COLLECTION_SUMMARY min post-mortem) and stored at -80°C until used. CO:SAMPLE_TYPE Muscle #TREATMENT TR:TREATMENT_SUMMARY The animals did not receive any treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Muscle tissues were finely minced and homogenized in the presence of internal SP:SAMPLEPREP_SUMMARY standards using a vibration mill. Metabolite extraction was achieved using a SP:SAMPLEPREP_SUMMARY modified monophasic Bligh–Dyer extraction method with a solvent ratio of 3:1:1 SP:SAMPLEPREP_SUMMARY (methanol:water:chloroform). SP:SAMPLEPREP_PROTOCOL_FILENAME NMR_quadriceps_sample_prep_protocol. pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE - CH:INSTRUMENT_NAME - CH:COLUMN_NAME - #ANALYSIS AN:PROCESSING_PARAMETERS_FILE Data_processing_method.pdf AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Bruker Avance III HD NM:INSTRUMENT_TYPE FT-NMR NM:NMR_EXPERIMENT_TYPE 1D-1H NM:SPECTROMETER_FREQUENCY 500 MHz #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS Normalized peak area NMR_METABOLITE_DATA_START Samples MQ_2 MQ_4 MQ_5 MQ_8 MQ_10 MQ_14 MQ_17 MQ_19 MQ_21 MQ_23 MQ_24 MQ_26 MQ_29 MQ_34 MQ_35 MQ_37 MQ_38 MQ_40 MQ_1 MQ_3 MQ_6 MQ_7 MQ_9 MQ_11 MQ_13 MQ_15 MQ_16 MQ_18 MQ_20 MQ_22 MQ_25 MQ_28 MQ_30 MQ_31 MQ_32 MQ_33 MQ_36 MQ_39 Factors Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:Ndufs4-/- Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Genotype:WT Valine 6.008841702 6.207734348 5.999520859 6.467167202 6.26618568 6.019623983 6.240711774 6.948133058 5.764219068 6.532950736 5.666060455 6.492755207 5.701661059 5.672167258 6.598081243 6.779006337 6.153448142 6.682728599 6.278442788 6.226403578 6.360573771 6.392197134 6.456124942 6.341607908 6.580652558 6.178873067 6.254937406 6.170242103 6.022849821 6.620132795 6.382907721 6.480790602 6.29585837 6.385499627 6.590599312 6.095272507 6.305605858 6.410443983 Methylmalonic acid 9.724017242 9.593811556 9.59258222 9.767115952 9.574119514 9.537718688 9.605248155 9.709772277 9.570716927 9.775785427 9.564160349 9.584433024 9.644860823 9.724449792 9.633245683 9.764056116 9.570258426 9.599380062 9.703940276 9.650379825 9.613347993 9.510101119 9.708772519 9.542376403 9.515142447 9.636880819 9.611139736 9.520337209 9.642476336 9.569133431 9.559907446 9.516373951 9.594386781 9.642313309 9.557968768 9.618254042 9.462994823 9.565030071 Lactic acid 13.24660429 13.02737982 13.14203796 11.73284114 12.39411582 12.60788341 11.86763564 11.37962584 12.73003562 11.67158492 11.96173132 12.67884218 13.13938715 12.55650595 9.779844744 12.20321548 13.1209225 12.67483095 12.8454194 13.1297668 13.12547087 12.7485097 12.90733784 12.8999406 13.01113058 13.03524549 13.03716934 13.25422935 12.84975631 12.86407182 13.01469524 12.82085929 12.67555985 13.05418761 12.85013567 13.10369882 12.89817164 12.89736355 Alanine 8.76239773 8.177123798 8.675678452 8.66823578 8.589060154 8.732163569 8.273390504 8.570209857 8.885473547 8.271228607 7.935612176 8.559312859 9.310731407 8.701313055 8.349176323 8.669134859 9.021845691 8.811030323 9.095903697 8.631116879 9.057195794 8.631718073 8.859346679 8.6302076 8.925217898 8.847278004 8.776374047 8.828193558 8.807551353 8.744021356 8.834902155 9.026175326 8.480545181 8.920019961 9.075815421 8.889786037 8.620494793 9.225655136 Acetic acid 5.931227714 5.897663736 5.992976123 6.565139072 6.215141639 6.136425682 6.023134501 6.15563115 6.307689814 5.983936775 5.852328139 5.997981946 6.76333669 6.10069298 6.165023577 6.508483969 6.441744214 6.244484223 6.078524734 5.861056455 6.04182978 6.077722327 5.93765014 5.999959519 6.202146962 5.843124686 6.324320405 5.93447232 6.026539947 6.107302261 6.0054097 5.691066468 5.954907559 6.018437313 5.950291763 6.023176774 6.054734212 6.185856878 Pyruvic acid 7.093691729 6.567704397 6.236006393 -1.920894825 -1.97517843 6.634456912 -2.050958772 -1.836258433 5.854269289 -2.022889305 -2.062196968 -1.980881235 5.925776501 5.614530077 -2.062492131 -2.005485015 6.615823911 6.397450644 6.96396897 7.135077679 6.526706301 6.205922306 -1.822933403 6.795389519 6.394493342 6.829266917 6.941608776 6.62601758 6.536988021 6.696939336 6.18900813 6.623147772 5.954649895 6.714560958 6.473821208 6.743753178 6.817439469 6.938474517 Glutamine 9.393763389 9.389736035 9.548792271 9.476109036 9.374464621 9.289391422 9.356400912 9.444223524 9.359050136 9.439592811 9.243443883 9.395249972 9.29257441 9.435886834 9.484874887 9.477748803 9.65764097 9.450274626 9.327771882 9.574081367 9.508755649 9.413513572 9.523588828 9.501533445 9.543085552 9.42848825 9.514205425 9.551470307 9.504222736 9.559763336 9.489997522 9.449870464 9.52144743 9.422881464 9.368171437 9.456475027 9.569524802 9.497603262 Trimethylamine 5.81484391 5.803611867 5.901612125 5.872857661 5.617258103 6.002294406 5.956824243 5.786863614 5.077650441 5.105577278 5.533475108 5.287568501 4.727522875 4.698002315 5.992544853 5.498461085 6.060179735 6.305187904 5.593795445 5.605429597 5.847872933 5.646444016 5.092264698 5.935070943 5.743506732 5.43388402 5.467247496 5.103310144 5.439701231 5.977344425 5.576073856 6.001136338 5.556533904 5.26949269 5.416367989 5.929184016 5.395698867 6.313743867 Creatine 12.63009325 12.56000663 12.45008213 12.27043935 12.45445041 12.24660112 12.425326 12.55747668 12.5417794 12.11500164 12.26581543 12.56291009 12.59100696 12.42807069 12.6565769 12.42143914 12.54326044 12.24595905 12.23247254 12.30753825 12.57021613 12.27803046 12.58836291 12.29129291 12.52426313 12.41612504 12.41224399 12.58174658 12.33105278 12.389089 12.55979488 12.20885036 12.38027657 12.5629379 12.3146646 12.35951749 12.27527967 12.18506102 Creatine.1 12.1141684 12.04946619 11.93981863 11.70796105 11.9185388 11.73522767 11.89626996 12.024801 12.00063266 11.56087797 11.72303688 12.02898041 12.01595432 11.89873326 12.11594785 11.85167891 12.01092708 11.74092885 11.7291042 11.80960627 12.05619621 11.75957102 12.0645394 11.83754136 12.01723091 11.94238958 11.90059313 12.08389312 11.82020193 11.89717774 12.02706103 11.76353635 11.86141752 12.03623693 11.81109092 11.85556438 11.7980631 11.70855881 Taurine 12.38908677 12.2923207 12.25411651 12.07671004 12.28364355 12.06156785 12.30674833 12.46081304 12.29843061 12.07518176 12.06578349 12.40254222 12.29895879 12.17171912 12.36747571 12.12077243 12.38056901 12.18604402 12.09593955 12.11873475 12.39523666 12.10397082 12.3626319 12.11630985 12.40008539 12.1902786 12.13161346 12.22893164 12.18927929 12.20611363 12.27811655 12.02940482 12.15668754 12.38302735 12.21802774 12.23139031 12.13886537 12.0340919 Taurine.1 12.35838779 12.27584483 12.22406455 11.97763372 12.26070162 12.03587621 12.2567412 12.41246066 12.27940735 12.00605618 12.03608914 12.38028317 12.24617085 12.11762378 12.33040001 12.03105686 12.36239798 12.15844193 12.07069654 12.10148628 12.39120023 12.08903375 12.32631516 12.11485876 12.39522945 12.16881609 12.11249678 12.22179583 12.15765845 12.19524243 12.2506711 12.0354136 12.1383805 12.37644091 12.21384584 12.19532127 12.14905098 12.02755196 Carnitine 8.567714606 8.531091926 8.532693206 8.236832598 8.391060319 8.454161962 8.634365825 8.367351801 8.481850004 7.987944035 8.351282977 8.553284083 8.666430434 8.21357532 8.676784131 8.339405387 8.679084382 8.389918767 8.660029396 8.319515837 8.938985909 8.653035267 8.905277007 8.677870374 8.913891154 8.521916798 8.623410262 8.97645193 8.49263166 8.728916679 9.098793923 8.680047847 8.466621217 8.842601768 8.689644318 8.929677413 8.322286145 8.802470793 sn-glycero-3-phosphocholine 7.139606122 7.255467809 6.944139553 6.751643781 7.121149588 6.842337891 7.402906467 7.123464921 6.97842405 6.86975986 7.226681372 7.221938665 6.931461792 6.599784467 7.448454088 7.076999388 7.073077793 6.780761529 6.533573209 6.618059237 7.281353291 6.699721157 7.563147962 6.584885098 7.062836367 6.560883455 6.821244643 7.415199802 6.74774559 7.076234601 7.730106142 6.872027246 6.800512725 7.220623073 6.533550015 7.447164121 6.417954131 6.892671502 Choline 7.502369702 7.823684096 7.367283366 7.989785698 8.046351121 7.490110818 8.043443337 8.530025501 7.868589079 8.346306416 7.631048768 7.93602971 8.147222962 7.309336689 8.462766066 8.577558295 7.765530725 7.870241002 7.492863481 7.13034519 8.139380474 7.771856326 7.876785306 7.487734456 7.872987466 7.146678993 7.815238329 8.054722859 7.196988305 7.76756614 8.264792357 7.450895631 7.550375135 8.17649719 7.653912953 7.884949641 7.230012071 7.432700905 Glycine 8.310781561 8.359114698 9.205060724 7.878510069 8.293082965 8.791788051 7.966632861 8.582214672 8.301164572 8.068397276 7.975335099 9.02488321 8.35433552 8.63281661 7.51463142 8.291091562 9.085512891 8.799001362 8.036468292 9.074471789 8.317309996 7.960317659 8.132519494 8.672653262 8.263554745 9.10781597 8.896818533 8.348268613 8.986449725 8.07378255 8.200162199 8.819688623 8.238180025 8.195043993 8.57484315 8.160715046 9.116211627 8.694474958 Guanidinoacetic acid 8.47455785 8.653964914 8.304565448 8.054700452 8.547265663 8.117650768 8.657785283 8.291585698 8.389675564 7.917831611 8.482909015 8.583551855 8.721613329 7.854437167 8.655423643 8.472519966 8.380646347 8.105424044 7.890384183 8.163203861 8.400380458 8.075516566 8.764462035 8.177432648 8.287024251 8.185521606 8.376609829 8.658572665 8.203803822 8.267955335 8.775864439 8.195650095 7.985147818 8.387635612 8.039756211 8.626246507 8.250532683 8.226873052 AMP 9.602961209 9.468733515 9.580694346 9.28156846 9.571862005 9.506315925 9.707775654 9.667453001 9.577754428 9.241636318 9.392168802 9.616110055 9.398022834 9.473080375 9.828867726 9.325767364 9.63386912 9.506687173 9.45320444 9.575788314 9.654047882 9.446675018 9.708362189 9.743091321 9.714493583 9.699337661 9.605069074 9.762635895 9.472132814 9.665429047 9.627800904 9.717831553 9.541242844 9.634048248 9.64502608 9.667767191 9.639358582 9.66063358 Lactic acid.1 11.38366249 11.1716145 11.26979177 9.847944591 10.57946622 10.74297513 10.04021788 9.542458455 10.84311944 9.666519071 10.12975211 10.78203239 11.20633666 10.65128356 8.533519595 10.30752847 11.23913432 10.85616715 10.98264079 11.26766824 11.25113653 10.89076179 11.06380659 11.06336371 11.16102424 11.13399734 11.12320499 11.41271239 10.92713499 11.05880651 11.13594706 11.01918075 10.76296143 11.13484012 10.94614715 11.27017147 11.03923783 11.10534676 AMP.1 8.795585404 8.66947378 8.83871377 8.370175022 8.873010458 8.741306163 9.021398738 8.863129448 8.63443645 8.258892419 8.669358751 8.581510234 -1.969211786 8.561452253 9.159310754 8.368595128 8.936615215 9.029708743 8.635678946 8.731181885 8.854445574 8.732465644 8.880158202 8.920131481 8.951758196 8.668386172 8.631859027 -2.011914306 8.699623769 9.047350842 8.796986818 8.922886864 8.558502689 8.722935754 8.594028359 9.041679691 8.70335579 9.189744531 AMP.2 8.427131286 8.254961534 8.46444105 7.785036277 8.678032927 8.504008362 8.89236476 8.457303018 8.123235518 7.647847476 8.423915277 7.955617691 -1.969211786 7.89242125 8.888157536 7.693268559 8.649653613 8.999127423 8.209309113 8.394851756 8.663871312 8.480309603 8.477955857 8.804605077 8.5863761 8.229714892 8.100506125 -2.011914306 8.1528563 8.768975433 8.473258628 8.861792946 7.852775603 8.328692763 8.162259376 9.054171878 8.24652639 9.221991183 AMP.3 8.840979534 8.710417142 8.899856544 8.691653253 8.864524871 8.703601898 8.976497949 9.041670203 9.065155519 8.823188753 8.79166711 9.089136568 -1.969211786 8.855679906 9.057052915 8.790106663 8.884751572 8.528142034 8.757186915 8.842292986 8.933869764 8.694858217 9.031010073 8.71670714 9.013624767 8.964200831 8.922455908 -2.011914306 8.952622922 8.7994349 9.031240443 8.689054297 9.092246025 9.008156394 8.941428568 8.69435956 8.836594225 8.577651999 Histamine 6.37169972 6.453914335 6.116429223 5.833378953 6.595484044 5.689137807 6.705029782 6.475207038 6.40554844 6.120955876 6.706348241 6.689086586 6.755696458 5.850133409 6.652588531 6.389980397 6.158526325 4.975362817 5.25577736 5.454918773 6.369142667 5.817845923 6.993540096 5.244551579 5.974939613 5.618007238 6.224130798 6.587805903 6.002095618 6.056927762 6.928548758 5.290089466 6.211901888 6.303788426 5.790259055 6.413314844 5.651987634 5.059439302 Histidine 6.137072234 6.244667548 6.049667645 5.932805806 5.76339389 5.644235405 6.253555276 6.121875962 6.4380064 6.378837559 6.071680444 6.443403747 6.816838869 5.97444223 6.397879378 6.397823873 6.216575815 5.485364396 5.460969221 5.364932845 6.508363404 6.05684762 6.960750104 4.966581244 6.566412636 5.743444822 5.929652654 6.784609151 5.927405834 6.10038589 7.157792505 5.768906988 5.942780557 6.643096295 5.836659004 6.606496757 5.351356972 5.412639534 Phenylpropionic acid structure 7.637204207 7.692456169 7.586756213 7.806805596 7.680102689 7.53253028 7.672131097 7.771170831 7.866333566 7.827154248 7.73840211 7.937403097 7.96310397 7.693838314 7.717521609 7.783221862 7.557352882 7.369270382 7.657371992 7.749902814 7.655729844 7.486068766 7.685781737 7.436961772 7.597812613 7.710656113 7.661352831 7.677512247 7.755928762 7.653784246 7.715164918 7.52983617 7.954082855 7.824933884 7.772233362 7.417362127 7.738311156 7.315906073 Histamine.1 6.111728221 6.262284203 6.023305341 5.741329202 6.195984301 5.518344581 6.313622603 6.085416054 6.462626043 6.003053272 5.99134856 6.526004458 6.491903439 5.962870374 6.493952474 6.227165731 6.1053163 5.38045754 5.552586928 5.584312159 6.609643604 6.098499606 7.021987834 4.807033563 6.41858339 5.662579642 5.929632733 6.668254459 6.058036568 6.386708104 7.209004181 6.043828849 5.956811809 6.610445785 5.850798693 6.716239565 5.553910666 5.837848026 Histidine.1 6.447893093 6.514824541 6.217209974 6.025136447 6.58968213 6.016467308 6.762714057 6.350004318 6.646773307 5.954036584 6.68330845 6.866187187 6.994416985 6.230972668 6.70662013 6.549787162 6.234364443 5.173277092 5.43675116 5.686856212 6.471833621 5.607022026 7.093116007 5.29796961 6.270536795 6.138402847 6.311447925 6.858866296 6.17245091 6.094729652 7.052129351 5.925871863 6.273838339 6.465632154 6.163145463 6.493565848 5.983426093 5.617413025 AMP.4 8.865585745 8.724299353 8.910389876 8.712003613 8.85220823 8.795752566 9.004630344 9.053446651 8.973635548 8.708690039 8.763760426 8.994223677 8.944232142 8.825519398 9.072266791 8.69454103 8.927430673 8.644219764 8.744698705 8.826010771 8.914472037 8.732793316 9.017138627 8.780050278 8.981182783 8.945062725 8.912613412 8.932675447 8.860401818 8.830683025 8.975401204 8.734483369 8.952927918 8.965765129 8.908117393 8.76452384 8.795488776 8.697647613 AMP.5 8.685255127 8.567855884 8.725651787 8.51591967 8.705400551 8.611265883 8.846202516 8.835684341 8.829532227 8.535129124 8.591568745 8.858518885 8.771581993 8.650642659 8.896150087 8.522400868 8.780509146 8.51164567 8.570939727 8.640217635 8.770493556 8.539613234 8.830905343 8.59341934 8.838956903 8.769930235 8.726142555 8.769929136 8.734354109 8.68290523 8.801948913 8.591218519 8.844562346 8.805113211 8.725858605 8.618207689 8.630820977 8.539898203 Fumaric acid 4.580908957 4.039428665 3.825041149 3.687715586 4.342582892 3.816271201 3.045752849 4.31780693 4.532173295 4.242291806 3.774034502 5.092057101 5.29755764 4.264073914 3.161736182 4.494834925 3.496804593 -15.47453077 4.074350274 3.728339751 4.317451995 3.042083308 4.021016027 3.65144128 4.606872101 4.723605829 4.168967109 4.205996783 4.364200475 3.427293272 2.945471009 3.112226478 4.702764802 3.601985016 4.315962408 -12.868557 4.281328428 -0.703505783 Glucose 6.252987969 5.774056143 6.005770951 5.72003446 5.237140325 4.933902343 -2.050958772 -1.836258433 6.443481837 6.001518213 5.009220796 6.750390151 7.260268208 6.437017663 -15.82136475 5.744287541 5.819032951 -16.54273432 5.499206503 6.273833354 5.976360015 5.542491572 6.285327549 5.763491231 5.67857212 6.950278366 6.521075745 6.151779637 6.287528813 5.18926902 6.486706524 5.857878628 6.658278545 6.488671987 6.562467921 4.320052164 6.309511948 -17.16797614 beta-hydroxybutyric acid 6.94447617 7.77194782 7.135534492 6.674406536 6.896077258 6.594217808 7.009008163 6.92455211 6.597269943 6.414243955 7.732635603 7.773414197 6.50700681 6.345979699 6.417724799 6.581950476 7.070330006 6.842233098 6.661949318 6.954040859 6.629747401 6.547686277 7.513584354 7.157467929 7.456184835 7.164225052 7.452638327 7.23703704 6.992699455 6.904384774 6.861800929 6.619097708 7.362079698 6.671495382 6.398498512 6.88172315 8.013536079 6.897230002 Valine.1 6.267875563 6.341176656 6.228335428 6.620170044 6.389393351 6.139779645 6.499619534 7.028317953 6.077712295 6.747629603 5.608180592 6.725817308 5.923949653 5.86345075 6.787457298 6.972367881 6.282263938 6.92537722 6.36318652 6.2847385 6.654049411 6.539580136 6.725721883 6.441506803 6.647954283 6.381454264 6.452758396 6.590563427 6.338699523 6.832165646 6.555565741 6.456827675 6.434369561 6.496875298 6.544508113 6.587393036 6.198838698 6.641883581 Lysine 7.321682423 7.362489941 7.222151553 8.111437927 7.968582628 7.34845507 7.702444296 7.697540162 7.970434068 7.5568003 7.236484747 7.304331466 8.525984971 7.512678092 8.217481258 8.444128013 7.926866362 7.760685547 7.378067237 7.215777003 7.463369889 7.478425414 7.373182059 7.686515871 7.517368361 7.300042034 7.74406182 7.493723889 7.388423475 7.711180514 7.425028331 7.39213571 7.360939334 7.3848482 7.488727574 7.409651396 7.461808746 7.597316034 Dimethyl sulfone 7.133911523 7.192590638 7.326098205 7.232538672 7.080259233 7.100864402 7.283587883 7.454380419 7.248183254 6.960085694 7.08850358 7.148656693 7.209427874 7.237799904 7.194226364 7.345731715 7.397295881 7.202780189 6.886574573 6.992534984 7.257694721 6.869259769 7.211944329 6.583565981 7.281490159 6.73859693 7.150530561 7.135239421 7.037837016 7.051232347 7.480812618 6.601250861 6.811504931 7.023142867 6.584526546 6.867886792 6.751366544 6.821792854 Succinic acid 6.283553482 6.267192385 6.153197907 5.58107183 5.686597527 5.748620512 5.880246396 5.851008555 5.759547169 5.729857954 5.97893251 6.027302378 5.978307072 6.047664877 5.687216514 5.909183745 6.366485634 6.586179711 5.750660194 6.151738186 6.48263562 6.090637647 6.065357077 6.735180124 6.961689344 6.828517985 6.552572647 6.695485154 6.200153991 7.063748019 6.565165141 6.885873451 6.240992683 6.724172852 6.914769569 6.245434479 7.227307966 6.661267593 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name PubChem ID Valine 6287 Methylmalonic acid 487 Lactic acid 19789253 Alanine 5950 Acetic acid 176 Pyruvic acid 1060 Glutamine 5961 Trimethylamine 1146 Creatine 586 Creatine.1 586 Taurine 1123 Taurine.1 1123 Carnitine 10917 sn-glycero-3-phosphocholine 657272 Choline 305 Glycine 5257127 Guanidinoacetic acid 3946848 AMP 6083 Lactic acid.1 19789253 AMP.1 6083 AMP.2 6083 AMP.3 6083 Histamine 774 Histidine 6274 Phenylpropionic acid structure Histamine.1 774 Histidine.1 6274 AMP.4 6083 AMP.5 6083 Fumaric acid 21883788 Glucose 5793 beta-hydroxybutyric acid 441 Valine.1 6287 Lysine 5962 Dimethyl sulfone 6213 Succinic acid 1110 METABOLITES_END #END