#METABOLOMICS WORKBENCH anarita_araujosilva_20211006_074830_mwtab.txt DATATRACK_ID:2877 STUDY_ID:ST001984 ANALYSIS_ID:AN003235 PROJECT_ID:PR001260 VERSION 1 CREATED_ON October 26, 2021, 6:19 pm #PROJECT PR:PROJECT_TITLE Metabolic adaptations in an endocrine-related breast cancer mouse model unveil PR:PROJECT_TITLE potential markers of tumor response to hormonal therapy PR:PROJECT_TYPE NMR spectra PR:PROJECT_SUMMARY Breast cancer (BC) is the most common type of cancer in women and, in most PR:PROJECT_SUMMARY cases, it is hormone-dependent (HD), thus relying on ovarian hormone activation PR:PROJECT_SUMMARY of intracellular receptors to stimulate tumor growth. Endocrine therapy (ET) PR:PROJECT_SUMMARY aimed at preventing hormone receptor activation is the primary treatment PR:PROJECT_SUMMARY strategy, however, about half of the patients, develop resistance in time. This PR:PROJECT_SUMMARY involves the development of hormone independent tumors that initially are PR:PROJECT_SUMMARY ET-responsive (HI), which may subsequently become resistant (HIR). The PR:PROJECT_SUMMARY mechanisms that promote the conversion of HI to HIR tumors are varied and not PR:PROJECT_SUMMARY completely understood. The aim of this work was to characterize the metabolic PR:PROJECT_SUMMARY adaptations accompanying this conversion through the analysis of the polar PR:PROJECT_SUMMARY metabolomes of tumor tissue and non-compromised mammary gland from mice PR:PROJECT_SUMMARY implanted subcutaneously with HD, HI and HIR tumors from a medroxyprogesterone PR:PROJECT_SUMMARY acetate (MPA)-induced BC mouse model. This was carried out by nuclear magnetic PR:PROJECT_SUMMARY resonance (NMR) spectroscopy of tissue polar extracts and data mining through PR:PROJECT_SUMMARY multivariate and univariate statistical analysis. Initial results unveiled PR:PROJECT_SUMMARY marked changes between global tumor profiles and non-compromised mammary gland PR:PROJECT_SUMMARY tissues, as expected. More importantly, specific metabolic signatures were found PR:PROJECT_SUMMARY to accompany progression from HD, through HI and to HIR tumors, impacting on PR:PROJECT_SUMMARY amino acids, nucleotides, membrane percursors and metabolites related to PR:PROJECT_SUMMARY oxidative stress protection mechanisms. For each transition, sets of polar PR:PROJECT_SUMMARY metabolites are advanced as potential markers of progression, including PR:PROJECT_SUMMARY acquisition of resistance to ET. Putative biochemical interpretation of such PR:PROJECT_SUMMARY signatures are proposed and discussed. PR:INSTITUTE University of Aveiro PR:DEPARTMENT Chemistry PR:LABORATORY Metabolomics PR:LAST_NAME Araújo PR:FIRST_NAME Rita PR:ADDRESS Campus Universitário de Santiago, 3810-193, Aveiro, Portugal PR:EMAIL anarita.asilva@ua.pt PR:PHONE 913355325 PR:FUNDING_SOURCE This work was developed within the scope of the project CICECO Aveiro Institute PR:FUNDING_SOURCE of Materials, UIDB/50011/2020 and UIDP/50011/2020, financed by national funds PR:FUNDING_SOURCE through the FCT/MCTE and when appropriate co-financed by FEDER under the PT2020 PR:FUNDING_SOURCE Partnership Agreement. AMG acknowledges the Portuguese National NMR Network PR:FUNDING_SOURCE (RNRMN), supported by FCT funds, and RA thanks RNRMN for her grant through the PR:FUNDING_SOURCE Doctoral Program in NMR applied to Chemistry, Materials and Biosciences – PR:FUNDING_SOURCE PTNMRPhD (PD/00065/2013). The authors also acknowledge financial support from PR:FUNDING_SOURCE the Portuguese Foundation for Science and Technology through projects PR:FUNDING_SOURCE UIDB/04501/2020, UIDP/04501/2020, MEDISIS (CENTRO-01-0246-FEDER-000018) and pAGE PR:FUNDING_SOURCE (CENTRO-01-0145-FEDER-000003) project cofounded through the Comissão de PR:FUNDING_SOURCE Coordenação e Desenvolvimento Regional do Centro and COMPETE 2020 program and PR:FUNDING_SOURCE European Union fund FEDER (L.H.). The authors also acknowledge the Agencia PR:FUNDING_SOURCE Nacional de Promoción Científica y Tecnológica, Argentina (ANPCYT); grant PR:FUNDING_SOURCE PICT 2017-2073 (C.L.). #STUDY ST:STUDY_TITLE Metabolic adaptations in an endocrine-related breast cancer mouse model unveil ST:STUDY_TITLE potential markers of tumor response to hormonal therapy ST:STUDY_TYPE case - control study ST:STUDY_SUMMARY Breast cancer (BC) is the most common type of cancer in women and, in most ST:STUDY_SUMMARY cases, it is hormone-dependent (HD), thus relying on ovarian hormone activation ST:STUDY_SUMMARY of intracellular receptors to stimulate tumor growth. Endocrine therapy (ET) ST:STUDY_SUMMARY aimed at preventing hormone receptor activation is the primary treatment ST:STUDY_SUMMARY strategy, however, about half of the patients, develop resistance in time. This ST:STUDY_SUMMARY involves the development of hormone independent tumors that initially are ST:STUDY_SUMMARY ET-responsive (HI), which may subsequently become resistant (HIR). The ST:STUDY_SUMMARY mechanisms that promote the conversion of HI to HIR tumors are varied and not ST:STUDY_SUMMARY completely understood. The aim of this work was to characterize the metabolic ST:STUDY_SUMMARY adaptations accompanying this conversion through the analysis of the polar ST:STUDY_SUMMARY metabolomes of tumor tissue and non-compromised mammary gland from mice ST:STUDY_SUMMARY implanted subcutaneously with HD, HI and HIR tumors from a medroxyprogesterone ST:STUDY_SUMMARY acetate (MPA)-induced BC mouse model. This was carried out by nuclear magnetic ST:STUDY_SUMMARY resonance (NMR) spectroscopy of tissue polar extracts and data mining through ST:STUDY_SUMMARY multivariate and univariate statistical analysis. Initial results unveiled ST:STUDY_SUMMARY marked changes between global tumor profiles and non-compromised mammary gland ST:STUDY_SUMMARY tissues, as expected. More importantly, specific metabolic signatures were found ST:STUDY_SUMMARY to accompany progression from HD, through HI and to HIR tumors, impacting on ST:STUDY_SUMMARY amino acids, nucleotides, membrane percursors and metabolites related to ST:STUDY_SUMMARY oxidative stress protection mechanisms. For each transition, sets of polar ST:STUDY_SUMMARY metabolites are advanced as potential markers of progression, including ST:STUDY_SUMMARY acquisition of resistance to ET. Putative biochemical interpretation of such ST:STUDY_SUMMARY signatures are proposed and discussed. ST:INSTITUTE University of Aveiro ST:DEPARTMENT Chemistry ST:LABORATORY Metabolomics ST:LAST_NAME Silva ST:FIRST_NAME Ana ST:ADDRESS Campus Universitário de Santiago, 3810-193 ST:EMAIL anarita.asilva@ua.pt ST:PHONE 234370200 ST:NUM_GROUPS 8 ST:TOTAL_SUBJECTS 48 ST:NUM_FEMALES 48 ST:STUDY_COMMENTS For this study 48 female 2-month old Balb/c mice were used #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN Balb/c SU:AGE_OR_AGE_RANGE 2 month-old SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER Animal Facility at the Instituto de Biología y Medicina Experimental (IByME) of SU:ANIMAL_ANIMAL_SUPPLIER Buenos Aires, in Argentina. SU:ANIMAL_HOUSING Animal Facility at the Instituto de Biología y Medicina Experimental (IByME) of SU:ANIMAL_HOUSING Buenos Aires, in Argentina. SU:ANIMAL_LIGHT_CYCLE 12 h light/dark cycle SU:ANIMAL_FEED fed ad libitum SU:ANIMAL_WATER fed ad libitum #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 - A17 Sample type:control RAW_FILE_NAME=BC_C4_A17_1_1; Sample group =MG (mammary gland) SUBJECT_SAMPLE_FACTORS - A23 Sample type:control RAW_FILE_NAME=BC_C4_A23_1_1; Sample group =MG (mammary gland) SUBJECT_SAMPLE_FACTORS - A29 Sample type:control RAW_FILE_NAME=BC_C4_A29_1_1; Sample group =MG (mammary gland) SUBJECT_SAMPLE_FACTORS - A34 Sample type:control RAW_FILE_NAME=BC_C4_A34_1_1; Sample group =MG (mammary gland) SUBJECT_SAMPLE_FACTORS - A41 Sample type:control RAW_FILE_NAME=BC_C4_A41_1_1; Sample group =MG (mammary gland) SUBJECT_SAMPLE_FACTORS - A47 Sample type:control RAW_FILE_NAME=BC_C4_A47_1_1; Sample group =MG (mammary gland) SUBJECT_SAMPLE_FACTORS - A53 Sample type:control RAW_FILE_NAME=BC_C4_A53_1_1; Sample group =MG+MPA (mammary gland +MPA injection) SUBJECT_SAMPLE_FACTORS - A59 Sample type:control RAW_FILE_NAME=BC_C4_A59_1_1; Sample group =MG+MPA (mammary gland +MPA injection) SUBJECT_SAMPLE_FACTORS - A65 Sample type:control RAW_FILE_NAME=BC_C4_A65_1_1; Sample group =MG+MPA (mammary gland +MPA injection) SUBJECT_SAMPLE_FACTORS - A71 Sample type:control RAW_FILE_NAME=BC_C4_A71_1_1; Sample group =MG+MPA (mammary gland +MPA injection) SUBJECT_SAMPLE_FACTORS - A77 Sample type:control RAW_FILE_NAME=BC_C4_A77_1_1; Sample group =MG+MPA (mammary gland +MPA injection) SUBJECT_SAMPLE_FACTORS - A83 Sample type:control RAW_FILE_NAME=BC_C4_A83_1_1; Sample group =MG+MPA (mammary gland +MPA injection) SUBJECT_SAMPLE_FACTORS - B17 Sample type:control RAW_FILE_NAME=BC_C4HD_B17_1_1; Sample group =MG HD+MPA ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B23 Sample type:control RAW_FILE_NAME=BC_C4HD_B23_1_1; Sample group =MG HD+MPA ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B29 Sample type:control RAW_FILE_NAME=BC_C4HD_B29_1_1; Sample group =MG HD+MPA ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B35 Sample type:control RAW_FILE_NAME=BC_C4HD_B35_1_1; Sample group =MG HD+MPA ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B41 Sample type:control RAW_FILE_NAME=BC_C4HD_B41_1_1; Sample group =MG HD+MPA ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B47 Sample type:control RAW_FILE_NAME=BC_C4HD_B47_1_1; Sample group =MG HD+MPA ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B53 Sample type:control RAW_FILE_NAME=BC_C4HI_B53_1_1; Sample group =MG HI ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B59 Sample type:control RAW_FILE_NAME=BC_C4HI_B59_1_1; Sample group =MG HI ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B65 Sample type:control RAW_FILE_NAME=BC_C4HI_B65_1_1; Sample group =MG HI ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B71 Sample type:control RAW_FILE_NAME=BC_C4HI_B71_1_1; Sample group =MG HI ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B77 Sample type:control RAW_FILE_NAME=BC_C4HI_B77_1_1; Sample group =MG HI ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B83 Sample type:control RAW_FILE_NAME=BC_C4HI_B83_1_1; Sample group =MG HI ( xenograft mice) SUBJECT_SAMPLE_FACTORS - C11 Sample type:control RAW_FILE_NAME=BC_C4HIR_C11_1_1; Sample group =MG HIR ( xenograft mice) SUBJECT_SAMPLE_FACTORS - C17 Sample type:control RAW_FILE_NAME=BC_C4HIR_C17_1_1; Sample group =MG HIR ( xenograft mice) SUBJECT_SAMPLE_FACTORS - C23 Sample type:control RAW_FILE_NAME=BC_C4HIR_C23_1_1; Sample group =MG HIR ( xenograft mice) SUBJECT_SAMPLE_FACTORS - C29 Sample type:control RAW_FILE_NAME=BC_C4HIR_C29_1_1; Sample group =MG HIR ( xenograft mice) SUBJECT_SAMPLE_FACTORS - C35 Sample type:control RAW_FILE_NAME=BC_C4HIR_C35_1_1; Sample group =MG HIR ( xenograft mice) SUBJECT_SAMPLE_FACTORS - C41 Sample type:control RAW_FILE_NAME=BC_C4HIR_C41_1_1; Sample group =MG HIR ( xenograft mice) SUBJECT_SAMPLE_FACTORS - B85 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B85_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B86 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B86_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B87 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B87_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B88 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B88_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B89 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B89_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B90 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B90_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B91 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B91_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B92 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B92_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B93 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B93_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B94 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B94_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B95 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B95_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B96 Sample type:tumor RAW_FILE_NAME=BC_C4HD_B96_1_1; Sample group =HD+MPA tumor SUBJECT_SAMPLE_FACTORS - B100 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B100_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B101 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B101_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B102 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B102_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B103 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B103_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B104 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B104_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B105 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B105_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B106 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B106_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B107 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B107_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B108 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B108_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B97 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B97_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B98 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B98_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - B99 Sample type:tumor RAW_FILE_NAME=BC_C4HI_B99_1_1; Sample group =HI tumor SUBJECT_SAMPLE_FACTORS - C43 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C43_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C44 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C44_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C45 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C45_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C46 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C46_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C47 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C47_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C48 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C48_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C49 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C49_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C50 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C50_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C51 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C51_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C52 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C52_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C53 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C53_1_1; Sample group =HIR tumor SUBJECT_SAMPLE_FACTORS - C54 Sample type:tumor RAW_FILE_NAME=BC_C4HIR_C54_1_1; Sample group =HIR tumor #COLLECTION CO:COLLECTION_SUMMARY Tumor samples and axial mammary gland (MG) tissue from the same animal were CO:COLLECTION_SUMMARY excised and immediately frozen in liquid nitrogen. In parallel, a group of mice CO:COLLECTION_SUMMARY (n=6) without tumors were grown in identical conditions (+/- 20 mg MPA depot), CO:COLLECTION_SUMMARY to obtain healthy MG tissue for comparison CO:SAMPLE_TYPE Breast #TREATMENT TR:TREATMENT_SUMMARY Briefly, the parental tumor line, C4-HD, was induced by treatment of BALB/c TR:TREATMENT_SUMMARY female mouse with MPA depot and always transplanted with MPA to sustain growth TR:TREATMENT_SUMMARY (hormone-dependent; HD growth). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Both tumor and MG tissue were ground using a pestle and mortar, while kept in SP:SAMPLEPREP_SUMMARY liquid nitrogen. All tissue samples (average weight of 50 mg) were extracted SP:SAMPLEPREP_SUMMARY using methanol: chloroform: water (1:1:0.75) and the polar phase was separated SP:SAMPLEPREP_SUMMARY for analysis. In brief, ground tissue samples were transferred to an eppendorf SP:SAMPLEPREP_SUMMARY tube, followed by the addition of 500 µL of cold 80% methanol, 400µL of cold SP:SAMPLEPREP_SUMMARY chloroform and 200 µL of cold Mili-Q water, and vortex homogenisation for 60 s. SP:SAMPLEPREP_SUMMARY Samples were left to rest on ice for 10 minutes and then centrifuged (8,000 rpm, SP:SAMPLEPREP_SUMMARY 5 min, 23 ºC). Polar phases were separated, vacuum-dried and stored at -80ºC SP:SAMPLEPREP_SUMMARY until analysis. At the time of NMR acquisition, the dried aqueous extracts were SP:SAMPLEPREP_SUMMARY suspended in 600 µL of 100 mM sodium phosphate buffer (pH 7.4, in D2O SP:SAMPLEPREP_SUMMARY containing 0.25% 3-(trimethylsilyl)-propionic-2,2,3,3-d4 acid (TSP) for chemical SP:SAMPLEPREP_SUMMARY shift referencing), homogenized, and 550 µL were transferred to 5mm NMR tubes. SP:SAMPLEPREP_SUMMARY All NMR spectra were acquired on a Bruker AVANCE III spectrometer (Rheinstetten, SP:SAMPLEPREP_SUMMARY Germany) operating at 500.13 MHz for proton. Standard 1D 1H NMR spectra of SP:SAMPLEPREP_SUMMARY aqueous extracts were recorded at 298 K with water presaturation, using the SP:SAMPLEPREP_SUMMARY “noesypr1d” pulse program (Bruker library), with 2.34 s acquisition time, 2 SP:SAMPLEPREP_SUMMARY s relaxation delay, 512 scans, 7002.801 Hz spectral width, and 32 k data points. SP:SAMPLEPREP_SUMMARY Each free-induction decay was zero-filled to 64 k points and multiplied by a 0.3 SP:SAMPLEPREP_SUMMARY Hz exponential function prior to Fourier transformation. After acquisition, SP:SAMPLEPREP_SUMMARY spectra were manually phased, baseline-corrected, and chemical-shift referenced SP:SAMPLEPREP_SUMMARY to TSP. For selected samples, two-dimensional NMR spectra, namely 1H-1H TOCSY SP:SAMPLEPREP_SUMMARY (Total Correlation Spectroscopy) and 1H-13C HSQC (Heteronuclear Single Quantum SP:SAMPLEPREP_SUMMARY Coherence) spectra were also recorded to support spectral assignment. Peak SP:SAMPLEPREP_SUMMARY assignment was also based on comparison with data available on the Bruker SP:SAMPLEPREP_SUMMARY BBIOREFCODE spectral database and the human metabolome database (HMDB), as well SP:SAMPLEPREP_SUMMARY as on existing literature. #ANALYSIS AN:ANALYSIS_TYPE NMR #NMR NM:INSTRUMENT_NAME Spectrometer BRUKER AVANCE III TM HD 500 MHz NM:INSTRUMENT_TYPE Other NM:NMR_EXPERIMENT_TYPE 1D-1H NM:SPECTROMETER_FREQUENCY 500 MHz NM:NMR_SOLVENT D2O NM:NMR_TUBE_SIZE 5mm NM:SHIMMING_METHOD manual NM:RECEIVER_GAIN 203 NM:TEMPERATURE 298º K NM:NUMBER_OF_SCANS 512 NM:DUMMY_SCANS 8 #NMR_METABOLITE_DATA NMR_METABOLITE_DATA:UNITS ua NMR_METABOLITE_DATA_START Samples A17 A23 A29 A34 A41 A47 A53 A59 A65 A71 A77 A83 B17 B23 B29 B35 B41 B47 B53 B59 B65 B71 B77 B83 C11 C17 C23 C29 C35 C41 B85 B86 B87 B88 B89 B90 B91 B92 B93 B94 B95 B96 B100 B101 B102 B103 B104 B105 B106 B107 B108 B97 B98 B99 C43 C44 C45 C46 C47 C48 C49 C50 C51 C52 C53 C54 Factors Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:control Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Sample type:tumor Isoleucine 0.000798947534123323 0.00127627724269642 0.00142691003278973 0.00134339793496267 0.00180531104242441 0.00150166246950042 0.00176087328113949 0.0012453327890715 0.0013253518058277 0.00112780627052305 0.00163663962249283 0.00151491653104684 0.00148260632503117 0.00158162672248704 0.001642573627168 0.00110477909217394 0.0014987127576311 0.00123930581915941 0.00140268794643809 0.00148612512433778 0.00111669984864431 0.0013366195478176 0.00123018643873222 0.00105772675618766 0.00116038211899702 0.00159723708455199 0.00170268243899726 0.0015577627232358 0.00145946652628863 0.00155398807259986 0.00362120874576128 0.00294291107577179 0.00296448551971587 0.00281657034254359 0.00368617949410046 0.00309445740995319 0.00276214866465031 0.00249583543691824 0.00219557643098893 0.00279978065676691 0.00273021293136993 0.00242623789025463 0.00322821854433527 0.00314245958708434 0.00290010773504965 0.00299779678431764 0.00287014486980198 0.0023996046414248 0.00247932113088879 0.00286761513229687 0.00318216153552538 0.00267286418755586 0.00293850686662461 0.00290343984699631 0.00224546112553007 0.00227625834588169 0.0033623657147377 0.00351093224762642 0.00269061892222371 0.00251804009933119 0.00324775825900336 0.00293573038015037 0.00256294862432034 0.00241841382326239 0.0028864447147773 0.00254635110787593 Leucine 0.00195018811225487 0.00236213785535202 0.00251559998700162 0.00249522278265659 0.00332655569442896 0.00250420997427704 0.00295587229194063 0.00223845321492992 0.00234888094906768 0.0023003430354146 0.0030138323818138 0.00270864170070381 0.00253342379959664 0.00255893012644673 0.00247232164940026 0.00203131495838859 0.00250097751827944 0.00223363801915987 0.00230746374095409 0.00270037719933673 0.00209562045940378 0.00245688640561856 0.00227737048677438 0.00226305631796906 0.00216599012634584 0.00278563627532459 0.00266284423613972 0.0032310948537884 0.00243383383822143 0.00251401016605689 0.00707992111196332 0.00676578495297725 0.00652982368783154 0.00659051967652453 0.00756605286211421 0.00737626280649599 0.00701133996383108 0.00646018232572816 0.00545064561218441 0.00588939632301067 0.00650229984681939 0.0060300741696186 0.00838115014525041 0.00782080021362487 0.00757058044773025 0.00775208474438209 0.00645118473461413 0.00649552985401935 0.00632774255272106 0.00745139152727991 0.00858782510979663 0.00703742562911239 0.00770411101302411 0.00778420543794171 0.00511470610487951 0.00506895942196323 0.00760147666965313 0.00757134134551848 0.00620278625033988 0.00584524675878524 0.00695223407828559 0.006590140645116 0.0064738223040503 0.00612574730526957 0.00676968185022962 0.00622366110999628 Valine 0.00160584713550606 0.00221463960366964 0.00250303359387172 0.00222827228477959 0.00290263943272616 0.0024001875651439 0.00285149998133825 0.00173192984072144 0.00222466032774844 0.00215089224358268 0.00329291026095631 0.00264149713907782 0.0026252451306191 0.00251059160283761 0.00266648011131079 0.00221736207579978 0.00242953663835711 0.00217576452013607 0.00233668619029598 0.00250753737103478 0.00204111663763774 0.00217601542353828 0.00223744717829703 0.00232803252666721 0.00213365715295403 0.00263861506228556 0.0026419303015461 0.00250530986757821 0.00261287970163964 0.00273644079516923 0.00732831918669376 0.00653124217984527 0.00599157057761079 0.00669009852257672 0.00719686740138323 0.00710690888207544 0.00631786866356204 0.00565541817318544 0.00502466258605313 0.00528629565836334 0.00599254165471242 0.00558314947559379 0.00707475676662183 0.006722854105968 0.0062099226724306 0.00653514352948755 0.0057472607907016 0.00613275065089589 0.00568782545791415 0.00637542479968845 0.00746100547139761 0.00566349397219839 0.00637197797946637 0.00664099380721397 0.00476086186559764 0.00523691309367531 0.00720812520395439 0.00695636123775334 0.0059613831141635 0.00568981243684194 0.00650160947577734 0.00595389270630953 0.00581620302424819 0.00568112314647965 0.00599181248105999 0.00571508907661544 Ethanol 0.000817751235262856 0.00154093507224719 0.00186242236425055 0.00163668854875459 0.00200911033790442 0.00185516785475101 0.0021060950520716 0.00194027490702312 0.00125044370689166 0.00211571758510311 0.00536482160226447 0.00158558074942802 0.00211615809990765 0.00154294271736579 0.00178905128567975 0.00161005113410383 0.00161202845575253 0.00197731384923045 0.00238288501673619 0.00218928462213262 0.00123718482901792 0.00201978681609124 0.00149299828322651 0.00147117901257173 0.00132983130545549 0.00136689307841847 0.00229608853178517 0.00106146222829299 0.00182107012335536 0.00204052226212651 0.00252388690075128 0.00268924904181388 0.00154900754382937 0.0026039175695607 0.00310071574053224 0.00271891232425355 0.00290375448966513 0.00375378191272306 0.00282544844416812 0.00367951464056142 0.00379707734767167 0.00231130393982763 0.00128099233187138 0.00211090035382533 0.00207774745188963 0.0039484097533695 0.00854366458420686 0.00141039521492433 0.00317122497992846 0.00206480131953483 0.00142250579632361 0.00244824000649536 0.0019363212377818 0.00124116887078944 0.00206632047855385 0.00775554365807128 0.0023546975527792 0.00216312118852879 0.00216786852043524 0.00167001504880743 0.00305203227300422 0.00161805403925456 0.0012600233860527 0.00141254123474448 0.00198642860241549 0.00151506287995194 Lactic acid 0.119165106364143 0.102075569831105 0.113896017730188 0.130856811469209 0.0997839281037301 0.102529654798732 0.103055213180599 0.0916465683880733 0.090192551012341 0.0897156986048431 0.0946759713128947 0.111409677499506 0.123485161535194 0.10566952902644 0.0978311706052902 0.161174032240232 0.109839196348551 0.0876642428519766 0.104651474397002 0.127220169222282 0.108373219951024 0.115086125213377 0.130439890608462 0.0991391621453879 0.106093439981466 0.0903779875531731 0.113859252981141 0.108401937796172 0.143928129010313 0.124831712804581 0.0705652433548727 0.0678017758272189 0.0835765224532787 0.0795236296969992 0.0835117256791414 0.0847537982356389 0.0726903445596128 0.0711733820275405 0.0813904254220491 0.0699017891085007 0.0755447738575962 0.0797537247466787 0.191346641335169 0.138297481691328 0.147130577682718 0.174617261609799 0.164532200738282 0.192187602412016 0.136885489961744 0.148649020949282 0.20440931403274 0.169947293062335 0.168126707374938 0.185255875513218 0.275011191641141 0.240089073402139 0.243291483518989 0.243268671747442 0.241412973721306 0.222746656866544 0.222343493989143 0.229807316234859 0.267096540052367 0.262800766852841 0.238673501673365 0.288901638553324 Alanine 0.0141956006219166 0.0156825410403389 0.0151534850050864 0.0155840083711247 0.01535738171404 0.0133100962772195 0.0143145682436883 0.00216880622756857 0.0153476082066315 0.014450974951446 0.0157393100228174 0.0172447527328381 0.0158075634668024 0.0153394629651087 0.0146575310483738 0.014204173615016 0.0139659304358215 0.0167689682073398 0.0145139400049976 0.0159818385110244 0.0165363333575606 0.015246097439227 0.0161131507388924 0.0171408425524103 0.0146279552812872 0.0146096154330555 0.013588995944203 0.0123791247349755 0.0170724143810357 0.0145403411570561 0.0178452051448152 0.0171754408785027 0.0198355460202992 0.0195121395471276 0.0202643299191944 0.0199660467151484 0.0203938962008716 0.0190945699826917 0.0219772405177688 0.018975815175261 0.0230232369840175 0.022750886382001 0.0241684551684295 0.0305606141860606 0.0314629550043795 0.0260965109113853 0.0241012217565884 0.0212003998695721 0.018345563080328 0.0239779749899816 0.027677592576699 0.0239776700588603 0.0260410973726086 0.024246549614579 0.0190892425408552 0.0185965941631263 0.0208432476035208 0.0192471029838224 0.0192511587942703 0.021783119046586 0.0188887539157232 0.0201141252456479 0.0227019357620712 0.0226723711267106 0.021553765794475 0.0198300399200458 Acetic acid 0.00147503639360552 0.00154048944193441 0.00169171682912908 0.00182922461127978 0.00288024247303034 0.00161316276838683 0.00148468770009712 0.000655332210512295 0.00145739044157934 0.00181465422500036 0.00263790466127462 0.00123744841274169 0.00195707746703299 0.00180140871063658 0.00165866607799855 0.00170689521219573 0.00167449391030889 0.00215120123551772 0.00175966302794348 0.00206076644042351 0.00163414849660289 0.00179221132378618 0.00176003243335502 0.00182924153687764 0.00191844583486792 0.00155095347858006 0.00180424152108738 0.00179227875454251 0.00171292214462107 0.00183894647101086 0.00222903084527535 0.00263153348752858 0.00232631490701665 0.00276190353152299 0.00253625485467356 0.00236548798769806 0.00262311322479995 0.00284148479373049 0.00227505838624372 0.00256548902535168 0.00246379501054556 0.00198440556176618 0.00184117611254106 0.00199138664904828 0.00190294909037465 0.00236485506817149 0.00251960545923 0.00165378311661833 0.00226277691621476 0.00215505181319694 0.00174550231119666 0.00248075877353733 0.00194137279532909 0.00172619355225721 0.00205026288831771 0.00272894872873751 0.00288719613423454 0.00289209660135814 0.00247274275929442 0.00211939108827639 0.00272599200110652 0.00225599899533945 0.00203369955438872 0.00191425851543019 0.00268585878697 0.00208619480560136 Glutamic acid 0.00808577947922826 0.00626421015785649 0.00730754809799607 0.00633530396195829 0.00761388246476055 0.00988746373249327 0.00994915141283696 0.00246206407016933 0.0090005085674452 0.00963349738645559 0.0112790420206966 0.00748130677214091 0.00634549972398265 0.00892261498610632 0.00667336496379458 0.00466346779971239 0.00908581587539109 0.0105902986555419 0.00650570685301065 0.00951729573334024 0.00774050855544104 0.00675575032706613 0.00646572432729873 0.00809567864591296 0.00783437627298459 0.00546258926674424 0.00652693192180506 0.00828421903577801 0.00487108275716044 0.00637121728937822 0.040052455464738 0.037623649353102 0.0367372982364789 0.0381697797964188 0.037123853550213 0.0371387249386544 0.0421218378251518 0.0377513114113789 0.0409724154580706 0.0340291284744842 0.0411951412270673 0.0391625491834928 0.0191628364344879 0.0229142675619696 0.0235647195160189 0.018084121376025 0.0206414298171235 0.0222046957035208 0.0266256579998407 0.0244594551395378 0.0205713449946309 0.0237261025204921 0.0240822933637329 0.0204699528286408 0.0164839685771454 0.0166491713408303 0.0143735242439703 0.0138770531366343 0.0154943309256569 0.0171192030727914 0.0136856258574854 0.0157145271102201 0.0141746574075848 0.0146492737618035 0.0147095003859272 0.0141787454371682 Glutamine 0.00328084495533272 0.00321003666484758 0.00295520894078392 0.00302087492888111 0.00345343105431562 0.00292788334297871 0.00257356226871292 0.00233453730817172 0.00331112371176067 0.00319464698734118 0.00282200067970182 0.00283423845568517 0.00325604490677868 0.00285393457442559 0.00302735475009719 0.00326054091281417 0.00307890515611104 0.00369820959016123 0.00310931752507932 0.00364322481912805 0.00348104290655726 0.00379145712129514 0.00320124005479571 0.00383086213557444 0.00304766457839802 0.00374515733300066 0.00400343550359742 0.00424246956924659 0.00302429927182349 0.00297419701537866 0.00217179976158193 0.00216441821159264 0.00188668712724541 0.00188880616470949 0.00180008464991546 0.00177680038534902 0.00298553124984893 0.00246498553898049 0.00236785060331039 0.00219374083259826 0.0025868674630283 0.00231370036709917 0.00102195930351153 0.00171535661982653 0.00165304322953497 0.00111060306845341 0.00132127192086342 0.00117035109888209 0.00119388210891754 0.00120129113077286 0.000951161042035699 0.0012875632415872 0.00135958897617884 0.00117171026229393 0.000707455930859255 0.000892555406803963 0.000514031415822678 0.000610576798765403 0.000521253700839727 0.000580839575076059 0.000664645685923941 0.00063999721016352 0.000467606279270166 0.000557109227110277 0.000702956597872515 0.000581512155633488 Creatine 0.0492418395551103 0.0569802191582291 0.0486192655266525 0.0508708966627527 0.0361902576520627 0.0527496952667266 0.0326924959129422 0.0641412955163685 0.0500010319521325 0.0447809279977709 0.0297217251229663 0.0525991305848112 0.0523305666409659 0.0527538609347053 0.0424004987301008 0.0566442638678874 0.0472767549939738 0.0350961004542436 0.0362894857043331 0.0544627325380083 0.0551108974623271 0.0584407184554986 0.0505305245476935 0.0434040220550967 0.0441577193449757 0.0551780558665763 0.0470154911686884 0.0546466447263619 0.050732496415932 0.0445704602132776 0.00750644002409485 0.00674866621505103 0.00680616471967496 0.00752625468183764 0.0065582386257291 0.00729058168408008 0.00914901090752031 0.00796098288631702 0.00895917979270363 0.00709142012574293 0.00814110442936886 0.0086817469039446 0.00606759799623241 0.00603456301191295 0.00643163404255381 0.00618976253906831 0.00602306183106385 0.00545999137153939 0.00493292524254002 0.00536836751130244 0.00550085970555183 0.00783964151416849 0.00635403613608697 0.00618107965426592 0.00570105318517512 0.00553594835906301 0.00653978774899319 0.00608311341289658 0.00631681016743036 0.00722692856696198 0.00636170949546619 0.00731400079487843 0.00594945985295606 0.00595085553791192 0.00591995378041989 0.00541533382783837 Phosphocreatine 0.00456865568103492 0.00558855294576276 0.00567187241217717 0.00275665881056368 0.00595588388306256 0.00389223418489334 0.00385848771841074 0.00501227402843998 0.00401247749306255 0.00742611180002212 0.00325094448351345 0.00472263195015035 0.00460187752503979 0.00359279033345031 0.00769940411950073 0.0044017488679797 0.00364993420835683 0.00225149400937451 0.0041490896612369 0.00313584103677837 0.00436627435317118 0.00292173536523136 0.00362545662333205 0.00660287428290174 0.00462286823721172 0.00989035577753765 0.00419360815553343 0.00321371497632905 0.00172842406854839 0.00209354057511513 0.00305592311613319 0.0025116995102742 0.00294063993806239 0.00265642476779206 0.00287209150666149 0.0028329432002567 0.0030559167823242 0.00241363769481527 0.00267539355710309 0.00262737227580557 0.00231838264362788 0.00241176024368353 0.00217779196331637 0.00260934145581906 0.0027178941239598 0.00230231354728395 0.00248781622301862 0.00229888123754848 0.00187425045192847 0.00212257964814377 0.00232038460943686 0.00245097170001848 0.00253349851807813 0.00228510833344261 0.00172003568035823 0.00176915376932784 0.00163360971348382 0.00163585386735108 0.00154932382520556 0.00161911313553606 0.00163591490091623 0.00165987198779259 0.00163126285779428 0.00163487192573257 0.00158121513527476 0.00157859422367271 Succinic acid 0.00631982558971484 0.00400563513941905 0.0052552184571442 0.00322461025868296 0.00258708447351172 0.00434251537129655 0.00354794679632337 0.00365029158101191 0.00399092595637568 0.00528113294048232 0.00400142072349237 0.00633045618894142 0.00616836152294897 0.00401566460591106 0.00375662497843221 0.00755416029511953 0.00413625748534992 0.0109944079015333 0.00260389306511086 0.00164196581602656 0.00452501731749252 0.00260595356628387 0.00305368757745776 0.00274085942068495 0.00317145222179379 0.00362401506674029 0.00313304620542767 0.00264385382585988 0.002255675838005 0.00345296568132405 0.00515946242886121 0.00507754310513844 0.00476562499503731 0.00518110896347876 0.00528064778552122 0.00580092063835191 0.0050857564727184 0.00495606494902363 0.00613980382360277 0.00467578790184026 0.00581101931331642 0.00526927564073073 0.00446559592300422 0.00445055355590528 0.00503763165864599 0.00417027850124729 0.00344222513327568 0.00417268120201879 0.00336028844620396 0.00359585878298548 0.00537037867686259 0.00258848214738156 0.00459452424252938 0.00477713793403516 0.0042229459064867 0.0038383473978844 0.00485812893918832 0.00369993564269581 0.00341613031737728 0.00423343839917986 0.00412184916667714 0.00366045275686721 0.00275751703784629 0.00299512842148782 0.00359555103463203 0.00400894945556599 Aspartic acid 0.000871178811729675 0.0000951638317202098 0.0003422158240859 0.000174827896603426 0.000371839034445756 0.000716683186301791 0.000585553224050076 0.000318710761789285 0.000541813681829148 0.000513085505601671 0.000842944023063513 0.00067965777986788 0.000201913491220712 0.000622914025373403 0.000259771974260176 0.000220144043272312 0.000767422256892844 0.000632772889652168 0.00041856971148233 0.0000262061196138085 0.00040618736882892 0.00025761895536435 0.0001779862388694 0.000491224191592805 0.000686814444888216 0.00058881249917816 0.000463168222423431 0.000489623412110502 0.00048579696561919 0.000501675446209902 0.0015888155062417 0.00245324758444159 0.00163913500225256 0.00168088651980099 0.00126437862858158 0.0013108263588492 0.0017510640429934 0.00232785516591899 0.00172847909169425 0.00146999770953115 0.0021061182004751 0.00171883828054362 0.000872515642793221 0.00129829596220942 0.00123702070221819 0.000965709403985449 0.000858293003772416 0.00125184746260145 0.00241183771519099 0.00216297052682283 0.000868002235481144 0.00117562634469222 0.00121941895615877 0.000898627172605491 0.000995267936555946 0.00107287523930294 0.000563915439945491 0.0007116817096201 0.000679318186826455 0.000764965913877576 0.000736908796969715 0.000646749588157363 0.000845619787882712 0.000827709575354524 0.000836051070076853 0.000821387694411283 Glutathione 0.00505841485904121 0.0042644840944573 0.00529596782720068 0.00516715511643839 0.00567446235798532 0.00540071459112291 0.00617744097836881 0.0064805685989676 0.00569681843485184 0.00684630895305814 0.00898183055525011 0.00526024098626195 0.00500114130082561 0.00553568076863233 0.00578606839304609 0.00478564612265153 0.0055507681795331 0.00744923291943623 0.00594379167690373 0.00364766089617816 0.00539771367272774 0.00464393107882955 0.00516408879367465 0.00609965335489836 0.0060537067636407 0.00554286821056542 0.00540466526968507 0.00566910447878912 0.00491013515861489 0.00637406391196713 0.00820775603054477 0.00931124948349403 0.00876651137923587 0.008935942467443 0.00886025978113618 0.00876906719582841 0.00823972398211685 0.00892142736522426 0.00926856875417045 0.00862202718104115 0.00978400192586714 0.0098945045809025 0.00966603696426999 0.0102927784095692 0.0100896887312583 0.00869281801369292 0.0100203807866436 0.00960373065219583 0.0112503799436335 0.0100365185852656 0.00896222069723908 0.0100240191121173 0.0110109881667542 0.00963345095756054 0.00809431255139526 0.00868809053156365 0.0091671528196342 0.00833679589460534 0.00871735247079999 0.0105653667139063 0.00849175417279845 0.00906817888518493 0.00737447714642637 0.00802084979596103 0.00784501711298736 0.00747479682600009 Choline 0.00302746032131239 0.00273992498939819 0.00245160232899116 0.00258327613869244 0.00342642981999877 0.00231635204071385 0.00401240231613346 0.00123501987444156 0.00318179271325953 0.00222926231211642 0.00388190961534097 0.00171577264257484 0.00337322226769912 0.00282378378714551 0.00293275808146519 0.00331135057626312 0.00323016917039529 0.00433781640740475 0.00317543040221934 0.00391727949983921 0.0027955978382174 0.00266119885142374 0.00248014486464136 0.00343324101176859 0.0032034557968763 0.00334378948794938 0.00361666230859719 0.00433761979871922 0.00219904299395298 0.00200838776394585 0.00364846857783836 0.00539030400654186 0.00439297506850169 0.00307974095911406 0.00287958108055022 0.00206694465903091 0.00519563819452051 0.0126256238389061 0.0034025655724262 0.00486153554524445 0.00714074136654128 0.00523614563034848 0.00253987145648706 0.00342317510692446 0.00332039061528432 0.00407299249675908 0.00308897811066471 0.00206183356636558 0.00434236217650153 0.00428694088116227 0.00190981928228401 0.00323018675475614 0.0029733718508131 0.0024453185084834 0.00413147072340906 0.00395170073730604 0.00460908613081119 0.00449265556111723 0.00404369873579469 0.00333878401297891 0.00552269472261051 0.00487663865189124 0.00304259716553409 0.00264220961153755 0.00327285013753936 0.00363486135969979 sn-Glycero-3-phosphocholine 0.0145092581250224 0.0106060434358913 0.0163789729609389 0.0117214835994311 0.0135587253700136 0.012959239650495 0.0179555240813019 0.0139356328961151 0.0172030674803645 0.0179783295579401 0.0232928388498289 0.0132135280863165 0.0141639064252772 0.0137800752399711 0.013512935375616 0.0136668759902694 0.0132119419372495 0.0218491224573896 0.0117535992157643 0.0130013715087359 0.0133189925077414 0.00995142183956365 0.0125821132137806 0.0147999923661709 0.0115868245734805 0.0107602838559445 0.0106835173987849 0.016085322014702 0.00954318765653179 0.0103134204697934 0.0521109159384359 0.0461093105547886 0.0505488852836212 0.0471853836746674 0.0492221660372386 0.0590035695676739 0.0647338505489514 0.0509121586976527 0.0517669642359032 0.0464675268598726 0.0470545402991526 0.0408164506982231 0.0380741212813882 0.0447022050249456 0.0441210661683331 0.0359144909060439 0.0332363465205077 0.0369182040592234 0.0325317105743393 0.0328233263588902 0.0365348390610583 0.0382767398594303 0.043836263334859 0.0374244315376041 0.0265751880090309 0.0242284008833779 0.0171409659884735 0.0183879757508436 0.0181718812543001 0.0177039178308531 0.0178722838706891 0.019593437985291 0.0205054113244824 0.0213234429832222 0.017074616784116 0.0235082124383609 Phosphocholine 0.00960934835721755 0.00494588719350779 0.00578377179825803 0.00468441805829262 0.00658016082057684 0.00832682739308063 0.00948297191085542 0.00538971285931499 0.00762783647009226 0.00644138676180973 0.00853395609777777 0.00579818721677662 0.00605252189022459 0.00789892180651486 0.00555945687329875 0.0036715556715209 0.00794440367999508 0.00793189549182885 0.00544499877639599 0.0068982843236528 0.00656299394690135 0.00468500068341733 0.00521791159687861 0.0062957778190492 0.00783571294588416 0.00399234557000404 0.00446630700364471 0.00460112987130339 0.00339908444482745 0.00364894798778983 0.00876525860721542 0.0151362206177853 0.0133779652000495 0.0066486578082118 0.00891476996619844 0.00935618146430671 0.00422005896492924 0.00431003019461005 0.00758489513174017 0.00533731202000924 0.00472039279833894 0.00331175152993826 0.0118439776463131 0.0109797802459259 0.0100643139881481 0.00981101864096766 0.00836200153965897 0.0119098243848986 0.0175574110818719 0.0169461974469762 0.0101798585027395 0.00708233931374469 0.00818101417945515 0.0112231407546377 0.00783384319960553 0.00864324439196221 0.00682868250042586 0.00588821034098811 0.00743410575583804 0.00751995207893066 0.00724836146552288 0.00775633970209383 0.00605565613245955 0.00592330726724443 0.00713647860461546 0.00708220106596112 Taurine 0.0936474421270868 0.0948530930453262 0.0856763406672385 0.0870270288052791 0.0779289249793792 0.0948276405583743 0.0740246833036601 0.0946848586577774 0.0818474012249588 0.0899395655742674 0.0681277177400293 0.0913314500466237 0.0853563707605858 0.0869685221083107 0.0836539875262269 0.0911835875250866 0.0841995951058325 0.0875439757954249 0.0725947837170329 0.0940054818138661 0.0930469116931851 0.0953271863499677 0.0919604625612785 0.0852174062996283 0.0852428093601961 0.0986451677498876 0.0879950979877137 0.0942660950852088 0.0785860357433824 0.0768940669992893 0.0409902549333994 0.0463137031255074 0.046001415639972 0.0398846709738368 0.0421419396510588 0.0432979369358162 0.0418613747332615 0.0470857490361828 0.0560090255992932 0.044304049711953 0.0498830587303158 0.05117995816361 0.0229754372560605 0.0249015476767225 0.0268946933570924 0.0213794825588325 0.0274173709279313 0.0331885420095946 0.0421595842382665 0.0349362047400232 0.0196513554205493 0.0297273418557489 0.027469385018532 0.0254453037385735 0.034834141663476 0.0379530950308559 0.0382976512242729 0.0346070408619161 0.0390888640255007 0.0448265199022495 0.0363277899590443 0.0419630676619214 0.0349093315811137 0.0363368267857092 0.0366427432733638 0.0313199764995774 Myo-Inositol 0.00494182494941206 0.00514670593932441 0.00514553059792239 0.00531406587277495 0.00565555027450338 0.00450026795387409 0.00696302237286023 0.00462990766739448 0.00593883842481043 0.00672454510162226 0.00743933415884965 0.00402785878803389 0.00501674498248006 0.00460220652827655 0.00489181383693362 0.00463834572523597 0.00521010351385912 0.00695660968139067 0.00552718721786252 0.00477793225123442 0.00527902667086759 0.00443586272332438 0.00475692772895103 0.00562784154346395 0.00550253636407576 0.00414087215667465 0.00457728759179738 0.00566649809687432 0.0037575543730733 0.00471156230698345 0.0021210881684943 0.00332407345834881 0.00311516657208504 0.00244929898910684 0.0019730643942804 0.00197612994752719 0.00248978002514087 0.00443560704811696 0.00217154293022182 0.00209635721824738 0.00303933749230244 0.00305879639875641 0.00236382865191026 0.00283636113000924 0.00303809176894654 0.00272038568996524 0.00271763228059652 0.00280383322455209 0.00374950953905485 0.00358939499728173 0.00220706448131515 0.00289417736319469 0.00281606739814648 0.00255754245201583 0.00263837311019973 0.00255729627583779 0.00295096713523769 0.00297179488694551 0.00305465210345622 0.0027810753325055 0.00349355657595117 0.0033862428475637 0.00257319433993096 0.00253025401230587 0.00247194184197065 0.00269986272972234 Scyllo-Inositol 0.00120626462957659 0.00142356208084598 0.00127945513159465 0.00139528486586075 0.00136841247664598 0.00113692268810994 0.00220647208090732 0.00117735466314399 0.0015741813105675 0.00224642182899493 0.00319663516277766 0.00105680155953479 0.00132036781769107 0.00113579152990546 0.00136954832911759 0.00124694255287958 0.00135407859562969 0.00254715300611086 0.00161379189740221 0.00161675233832847 0.00138103652893334 0.00106711236474873 0.00115609121635504 0.00151912328058189 0.00144445040350061 0.001029625057842 0.00117006791364199 0.0015400904164785 0.00106051084502827 0.00125549392486489 0.000793769164220214 0.00110288744149636 0.00104763623771696 0.000880455926009082 0.00096773450681928 0.000890739445008657 0.000811990650356966 0.0012688169417233 0.000876436910088943 0.000906215198438666 0.00135571297552344 0.00111953601137745 0.000896852978361288 0.000823019535228703 0.00078555368232119 0.000894734321084547 0.000931813335171407 0.00113473038584848 0.0011758932911196 0.00102013296295863 0.000929853623358237 0.000846185296996282 0.000892828354620517 0.000990572186032135 0.00106415120607397 0.00120200864667457 0.00117323488267675 0.00100576756656796 0.000945562067701823 0.000919753816466273 0.00102479860852818 0.000907225172665314 0.000908627164006187 0.000922617792340801 0.000844648265492068 0.000989797506650545 Methanol 0.00161189378107306 0.00145005698557921 0.00217949486652785 0.00192375693623701 0.00191021369406207 0.00161626012645462 0.00229430259781382 0.00185591148777569 0.00150650032015375 0.00233847778948967 0.00556559169629324 0.00160242000002762 0.0019024544469379 0.00247419028793597 0.00235350865559792 0.00213231043883801 0.0020715769083304 0.00277526131171398 0.00388417771419783 0.00732588428784451 0.00226966790084529 0.00292537401312766 0.00169675875511602 0.00197795601375456 0.00408556158819257 0.00102811473597179 0.00369889263832625 0.00302866733692129 0.00259320889449117 0.00407316719556562 0.00182607200991878 0.00228259011984757 0.00185775922428999 0.00284117041422075 0.00273392350731565 0.00297530214950058 0.00247821186631434 0.00315181656580027 0.00284834309808582 0.00316770451919146 0.00387525682739315 0.00240436058027998 0.00152279948050246 0.00306001096345334 0.00195348446578546 0.00253678329682726 0.00310236926027867 0.0018945055546822 0.00294470294091347 0.00195577412602216 0.00114559172611857 0.00258234326606099 0.0015984122379314 0.0014392926871938 0.00471898712292009 0.00772579005507753 0.00568776335526657 0.00446330383482865 0.00277743334429384 0.00266074761420409 0.00182625761512747 0.00165575058877615 0.00136523309447215 0.00157003156797613 0.00244897680951844 0.00155345375535207 Glycine 0.00746219422300845 0.0068526011677959 0.00702385903896437 0.00678267649389141 0.00744016416039133 0.00631480794168389 0.00642093416177934 0.00631975979244601 0.00833484926077631 0.0076417433271795 0.00690338297734971 0.00652277373046634 0.00793878008195084 0.00634659382057564 0.00669956555054528 0.00621952760878118 0.0071374508432182 0.00576713633152892 0.00610366691751742 0.00757729623040011 0.00725065064403975 0.00832374380195253 0.00698816627886625 0.0077065393503454 0.0077273083716674 0.0052227933569967 0.00488363689718833 0.00556529293797126 0.00444687021370984 0.00553154392283756 0.0121518047140194 0.0122274442840898 0.0103757621878215 0.0113839874956349 0.00918703613710474 0.0106308666094638 0.0134608235729869 0.013620803790577 0.0126345418901721 0.0094761077811167 0.0132789569947363 0.0130714667758607 0.00912078671442486 0.00800042930847379 0.00882103819470097 0.0105851424960455 0.00884602460152066 0.00973455600679417 0.00870531054726317 0.00992778876310311 0.0107256257859755 0.00804332195121679 0.0085252320385129 0.00965253273902665 0.00778271168118533 0.00746155667866618 0.00688819519594929 0.00634537536129509 0.00714996960941229 0.00705176525726247 0.00659602883139913 0.00675800708563764 0.00639501391320044 0.00625212601287761 0.00724796579047809 0.0075213417682828 Ethanolamine 0.00631104675210584 0.00611177901049619 0.00637734478826997 0.00694786136001655 0.00825194939758367 0.0069604868190411 0.00809125020569759 0.00562346009269145 0.00719092552914456 0.00680759394995411 0.00705663787814325 0.00618816789608502 0.0062897861016513 0.00612836600923503 0.00625294626330436 0.00578200280292287 0.00660114305322451 0.00749047778695183 0.00670319898333523 0.00724813051817475 0.00619207843286416 0.00623058246075446 0.00760734367288316 0.00754897731412963 0.00650518757202041 0.00509995879312477 0.00593906497956682 0.00551440449202139 0.00512593127770433 0.00550577245311686 0.00991263971939628 0.00908734796133551 0.00945936435430912 0.0112239909236322 0.0091510877310539 0.00760294507989355 0.0179122976163533 0.0208505128037168 0.0112382142615722 0.0160824885338364 0.0176687810732858 0.0179161971206452 0.00956406398220239 0.00992273329850126 0.0100771914121318 0.010524108433862 0.00967723769464053 0.00973505012013431 0.00947014987878729 0.00979351405750936 0.00985541666283493 0.00891561810207171 0.00929696425205226 0.0103488831454543 0.00626283410814835 0.0065850235369833 0.00781121234689398 0.00711945397393385 0.00752114383888908 0.00741442101886856 0.00769080579854663 0.00771963389693349 0.00667962783154403 0.00677318106580603 0.0072947017259974 0.00677178002440577 Phenylalanine 0.00045392245132732 0.000531488929103154 0.000492525603081535 0.000394069217672991 0.000572129326377735 0.00053802885669364 0.000457203612312061 0.000399560560067497 0.000462420207281698 0.000398512078504389 0.00059612259607929 0.000428689711610235 0.00046656978356317 0.000481154775449158 0.000446737236598997 0.000195788180967218 0.000507712846188746 0.000579043340273031 0.000458784221432676 0.000774943785706216 0.000404322733693358 0.000383089932983876 0.000555802867057619 0.000525132272600372 0.000632940057494959 0.000496314477260654 0.000468853594336354 0.000591968280369935 0.000775541428124892 0.00075544528222496 0.00118310002860247 0.00127474225184985 0.00109872564726234 0.00141398075767877 0.00122897947590421 0.00138750353193384 0.00121225646440343 0.00122369036274999 0.00102819070162858 0.000969538922667305 0.00122985196702205 0.00114716160239079 0.00155515760336111 0.00153844627079191 0.00148450092509631 0.00161848767572246 0.00109787778112792 0.00119067919217343 0.00129505017793442 0.00137642450697499 0.00154609342495329 0.00129544417708458 0.00127586591937626 0.00144353494453077 0.00103867852691121 0.00100830540115895 0.00143061925608626 0.00144387466691177 0.00133017105621407 0.00138024918770064 0.00151035655475775 0.00136161225629855 0.00141505675302289 0.0013495816811452 0.00136190785485923 0.0012720593547115 Acetone 0.000153300096793033 0.000219997659236254 0.000273146429660368 0.000299861222085584 0.000257257575339223 0.000269377989471612 0.000330380453198083 0.000314677149771328 0.000218500734248133 0.00030820990006101 0.000687956152762152 0.000252548649733532 0.000206563563343593 0.000253064320169201 0.000310058615671483 0.00023539177722872 0.000247691129419847 0.000280126826205526 0.000487842697942831 0.0007239922803579 0.000250357167622193 0.000249227107319609 0.000238108116669669 0.000243333164263643 0.000576755093745505 0.0002403395334812 0.000534961485226587 0.000431419888686032 0.000293307761193511 0.000385654737718767 0.000436746181429386 0.000530588269518637 0.000365008906672923 0.000573168806666453 0.000481198417296773 0.000479600263741258 0.000691731451209028 0.000575448924124345 0.000446265395311111 0.000668493421133016 0.00063956006578983 0.000476635211827981 0.000305479172181392 0.00041699573286915 0.000407183135738405 0.000464536047113536 0.000537006234024364 0.000360093862624062 0.000479163424726473 0.00037694603763536 0.000277056337461643 0.000486189427528769 0.000415544180989961 0.000300395339443423 0.000432593760714599 0.0005462485339776 0.000590504902790939 0.000591481017774162 0.00054832200081135 0.00045354781203814 0.000584758573965411 0.000523228996847015 0.000384005961921516 0.000404050702653439 0.000547320892408203 0.000355825872242608 Formic acid 0.0000225004130824398 0.0000508864370478434 0.000039406791376185 0.0000818062064291401 0.0000812840395947924 0.0000719852447155665 0.0000515644015470087 0.0000639415773092554 0.0000314777697015161 0.0000784746861929224 0.000176426340205033 0.0000608573659022505 0.000041456229527697 0.0000683816983380981 0.0000375892240261725 0.0000543271621248197 0.0000738716112077644 0.000078388430800506 0.0000833058090751961 0.000129331262830221 0.0000708689705621936 0.0000828686341062124 0.0000891499511060232 0.0000599574272057558 0.0000710497752023779 0.000035774912152514 0.0000457340480831954 0.0000526449226864001 0.000093509937323509 0.000106005990854485 0.000101638602038937 0.000189468445986643 0.000123573201634033 0.000132837845007956 0.000142978132474894 0.000119508003493792 0.00019616576393714 0.000155766104140568 0.000110366925018293 0.0000894595914444254 0.0000981063664377732 0.0000801469022608211 0.0000365026500143412 0.0000793271332419493 0.0000914724665932664 0.000111038656317962 0.000126974405795447 0.0000458791134599616 0.0000832091221593659 0.0000696052473892152 0.0000336836926990733 0.000136793198025722 0.0000434191309135668 0.0000397965883254892 0.0000799393358309934 0.000173248735996925 0.0000665286368967171 0.0000661094268459743 0.0000489808354357279 0.0000681257595272583 0.0000702498988977364 0.0000557247363497168 0.0000367789710194575 0.0000448730872864168 0.0000360357291639197 0.0000461371992034982 Uracil -5.36117431117333E-06 -0.0000041176453517185 0.0000410610004999267 -0.0000188917504509095 -1.72288147896544E-06 2.28219159033656E-06 -0.0000262887450805877 0.0000161358950922596 3.50354108729881E-06 0.000029592217700989 -0.0000086969371513355 -7.74025741306764E-06 0.0000159579416905598 -0.000011343283088742 -0.0000200165665071407 -0.0000193028103695907 0.0000184073117473423 0.0000203335703077784 -7.19474041021671E-06 -2.86185328783764E-06 -9.17104688820088E-06 -0.0000319650025676309 0.0000199560559435702 0.0000166458971954307 0.0000344697128240175 -0.0000118285938168259 -0.0000292960564097334 -0.0000132766793686649 0.0000598523232767252 0.0000295975434422973 0.0000360945569514002 0.0000682935664492424 0.0000595268403635466 0.0000660804215794056 -0.0000238999001110892 0.0000665115628948797 5.89960471501604E-06 0.0000831487664167211 0.0000650271755589464 0.0000507235576078356 -0.0000105200750615705 0.0000390459180418066 0.0000672968734966923 0.0000402326698656272 0.0000148423527315688 0.000059208477964716 0.000018616254116545 0.0000284118987810145 0.0000279088124116672 0.0000213282756437392 0.0000336800627200042 -1.99397850236272E-07 0.0000429587906216294 0.0000640570662182171 0.0000822576583894442 0.0000192315886110539 0.000197364215386464 0.000203665435366647 0.000150942382618761 0.000132823007128493 0.000165982553098776 0.000151226858570934 0.000136291833693809 0.000097597441783993 0.000114596321484696 0.000126567119641116 Glucose 0.00239615521982205 0.00182431575342143 0.00279212252687687 0.00169345130373595 0.00184015610803593 0.00154677420175585 0.00140361536355347 0.000688527050775436 0.00206895748510186 0.00197090193007719 0.00170027906321706 0.00165682364762152 0.00216811913405265 0.00130619758817761 0.00156191774269437 0.00202805768130869 0.00200694714219361 0.00166839485331239 0.00132080150556672 0.00150342013599141 0.00192047354833993 0.00169973654621031 0.00236656792412822 0.00234616263305859 0.00178208783735031 0.00127023700039124 0.000932384303085642 0.000755754440550646 0.00126071402915604 0.00131886350544272 0.000097586303844799 0.000326976485912832 0.000421327414419147 0.00027895593284632 0.000057884314351592 0.000357628967170623 -1.61666783103992E-06 0.000401263909773954 0.000441786137256206 0.000437796542494832 0.000348796886440338 0.000599885682196168 0.000121948057898641 0.000186870227646469 0.000189732469750334 0.000198132389321552 0.000344872513052903 0.000457304132103697 0.000242073894536056 0.000378986351691166 0.000147450657282738 0.0000721443852036937 0.000133890109657023 0.000346892194934107 0.000376796674404166 0.000470388739201158 0.000157783667632776 0.000214261558429348 0.000121476942871415 0.000119546321708964 0.000112601738205794 0.000242538725821051 0.000180752025759628 0.000172652333626578 0.000596608351098564 0.000195108588617855 Mannose 0.000772375659327562 0.000618640318497602 0.000840919993363128 0.000552123191076326 0.000502042867475545 0.000466053031763743 0.000344599485144381 0.000510514937515009 0.0006993291952688 0.000441100252325387 0.000337484495492931 0.000667483651177775 0.000576018761627626 0.000491983542689635 0.000365742392109395 0.000605154372912717 0.000496829355048585 0.000266193621780236 0.000365993241316623 0.000301349499733296 0.000496746005446729 0.000336306711691677 0.000578516619346359 0.000541529775172415 0.000647157512816512 0.000355649362056708 0.000104964256666362 0.0000501291074060503 0.000375692394108296 0.000243346300956779 -0.0000245051348586428 0.0000229679242655012 0.0000153944877609633 0.0000292954720943305 -0.0000946475388199877 0.0000629632635647943 -0.0000314397779156636 0.0000706028047831766 0.0000244505795815794 0.000135107588362691 0.0000139799884019084 0.0000802623859179805 -0.0000189392910945517 -0.000053845313328499 6.32076885267567E-06 -0.0000309721419762481 0.0000481962220244243 0.000030066014214893 -0.0000935752170461033 -8.92583699275029E-06 -6.61539252797111E-06 -0.0000426248862388773 -0.0000295122260702577 -3.07372857730101E-07 0.0000433832813758596 0.0000154165913592498 -0.0000486069344961014 0.0000675949007102661 -0.000038940301732269 7.95323721012069E-06 -0.0000324435603578754 8.53487770744142E-06 -1.33333401613701E-06 -5.45399461435877E-08 0.0000585042943222048 0.0000200003584018875 Tyrosine 0.000449216304119406 0.000429073754689343 0.000430120391139504 0.000223006915655671 0.000468290775095682 0.000402620715757926 0.000262030876789029 0.000331763843686994 0.000327002631337801 0.000186788240580969 0.000631496306222389 0.000283238042877346 0.000390953771975029 0.000348368804811771 0.000344232570471909 0.0000987123395243236 0.000348577408032677 0.000275958592366785 0.000451716438890069 0.000364878367124666 0.000338891164040006 0.000237936490976042 0.000343985932360123 0.000384922637469696 0.000539839126966078 0.000257327860472547 0.000124768478104195 0.000280727509438295 0.000649446073416438 0.000856090737553899 0.00120918030078941 0.00102932810512714 0.000988073636823975 0.00132291218548653 0.000892834447520266 0.00126264890142107 0.00107002955889295 0.00119380122116918 0.00101444033316493 0.000890571439583053 0.00109692160956272 0.00115212479815587 0.00143724653143677 0.00119391183508098 0.0012976312270641 0.00141238043833842 0.00104691239319879 0.00108760808191597 0.000870505612747123 0.00106918693021781 0.00139014282264374 0.00106886023259612 0.00133646121725718 0.00132334098842464 0.000877204673748233 0.000918388284860965 0.000785906218641942 0.000665753996629732 0.000639107046075222 0.000643379859391155 0.000670169471741311 0.000600687392649656 0.0012435835926876 0.0011683289080976 0.0016813329994543 0.00160134779538817 Uridine 0.0000652844134651744 5.24118919980654E-06 0.0000787885874827472 -6.13406966870631E-06 0.000040497455604873 0.0000454989848512124 0.0000402331509812811 -1.11637626448697E-06 0.0000412949099912633 0.0000476079869114551 0.000119696601763753 0.0000520728846404826 0.0000625772531659941 0.0000606574195285107 0.0000323982543809878 -0.0000129847074976484 0.0000716474426951746 0.0000415734741222555 0.0000323541920543484 0.000108778546324761 0.0000342722971740754 0.0000668279257583987 0.000045126070134775 0.000114708075248528 0.000102888249068396 0.000060968186623039 8.95673610992011E-06 0.0000542968924969152 0.000139708871903962 0.0000622050095153215 0.000329239806868859 0.000346512539699483 0.00025907324010771 0.000349594951778121 0.000290201826882222 0.000279993535449115 0.00046969736519081 0.000584354422624457 0.000326743186468721 0.000350149589004576 0.000427771291817074 0.000499632520992827 0.000304117428591668 0.000219149263991336 0.00024253165977967 0.000356717889531127 0.000178731200569501 0.000232597324677154 0.000335794590297235 0.000282680739490579 0.000328186128410683 0.000237574016468543 0.000301606328291515 0.000328890248098392 0.000193925384151169 0.000171875481653575 0.00047338426476874 0.000340709141316074 0.000371822339267388 0.000403765804458691 0.000304550828536468 0.000284368013266292 0.000257949960511368 0.000268466044510076 0.00019061299087448 0.000232286402886121 UDP-GlcNAc 0.000336789461703017 0.000355102976436723 0.00041196375903901 0.000260862139059073 0.000369889965453402 0.000385694023608571 0.000396416844461469 0.000499356409679355 0.000408053761918683 0.000365035634505473 0.000818856855692309 0.000353317772518846 0.000357803517714714 0.000358823937313164 0.000262174855524529 0.0000909153763886011 0.000338470722242602 0.000681962597793464 0.000414563792934859 0.000488949352357716 0.000455523041599461 0.000323657836335296 0.000260065344739322 0.00039180789008824 0.000491228094714678 0.000426151610117917 0.000186980175947664 0.000345168815468189 0.000452408050816683 0.000579122171172839 0.00136549538778619 0.00121973727071211 0.00116561255857714 0.00156623606586039 0.00101992962454175 0.00131408355832215 0.00136704526809339 0.00150436973084775 0.00165314111605718 0.00130472650875597 0.00143297350189423 0.00158083044657774 0.00416852968031566 0.00395096228297005 0.00403565211833906 0.00411462902665968 0.00330053298593274 0.0042658332091904 0.00270353266816537 0.00352505898963993 0.00484631915711093 0.00364686433024982 0.0037971484671233 0.00463867713326816 0.00186216702989016 0.00176814375046307 0.00290215672164239 0.00230530742219192 0.00274870940143325 0.00330887870239547 0.00239903112986519 0.00285230586850507 0.00270095013630903 0.00281601000449089 0.00209534661293662 0.00219544759729898 NAD+ 0.000715840458444006 0.000475426416573489 0.000641428950293426 0.000426799384020992 0.000290765646958728 0.000393590833478305 0.000362067694352327 0.000690291756033292 0.000512445514172548 0.000600052374583748 0.0004117655560499 0.000788479735681899 0.000641063245848233 0.000386515771937693 0.000567137733785532 0.000767259390041124 0.000450717627085191 0.00106878682827967 0.000373724871673789 0.000324119286297679 0.000537611182217375 0.000528546277771351 0.00038587380567217 0.000521743020342406 0.000390630538216388 0.00062496023551713 0.000368198231598576 0.000342171109654604 0.000358430056745079 0.000370095411981375 0.000279670695884445 0.00023689841227782 0.00019253985695123 0.000348892233854926 0.000307567917938941 0.00040405588242213 0.000332972695372962 0.000277203670718834 0.000455233534994721 0.000388953863841846 0.000395341724359847 0.000461994462971259 0.000367933952153522 0.000341649683122372 0.000477638894434091 0.000371617785227414 0.000196412321080778 0.000400081624720852 0.000193494339666092 0.000245509029460787 0.000462689837077768 0.000249538774540204 0.000360334283653682 0.000370832269779829 0.000274800433561531 0.000340469667835524 0.000275951728916516 0.000303234295738431 0.000199334004541126 0.000323558396026758 0.000210410888050924 0.000129320941729734 0.000267009951424176 0.000299178364484823 0.000273494295149734 0.00035032286894566 IMP 0.00176068636851463 0.00210305914190888 0.00140391246530476 0.00340897528896036 0.00165017473163242 0.00358815526709081 0.00145643845974839 0.00111843952410781 0.00181110387657119 0.00078446554808516 0.00137615689098363 0.00173132065160471 0.00114260506653687 0.00287090683334115 0.00108724242305174 0.00209815935291383 0.00158397341079757 0.0011179556875519 0.00259411350402822 0.00424029746079974 0.00170509024977871 0.00353637850869233 0.00259428187289012 0.00203204402403081 0.00223635540952224 0.00100494674144686 0.00265437894646529 0.00514515499966162 0.00422061591553967 0.00490641748531453 0.0000678293739935071 0.000304928635557742 0.0000944027868897546 0.0000997477337485433 0.000136659614583461 0.000211542659220248 -0.000129244353729969 -0.0000332770242444334 0.0000142941003833075 0.000007883470746312 -0.0000740158240500925 -0.0000012059615598762 0.000115047700079946 0.000142783068746801 0.00022976890822458 0.000177881549948368 0.000168622115204382 0.000174382037202281 0.000265341496658251 0.000196482913460533 0.0000242178940107145 0.000332548853592426 0.0000656437932276672 0.000149581094279998 0.000254156064440745 0.000265140319825015 0.00055493107410756 0.000584409256372895 0.000448455979829136 0.000361550629840974 0.00055356237211219 0.000655845624270026 0.000379933916825459 0.000308645243539467 0.000287850118904064 0.000369468107991269 3-Hydroxybutyric acid 0.000686902677083116 0.000882427617504459 0.000851169888032369 0.00104309495015489 0.0010576682980553 0.00127477542910147 0.00114926434270409 0.000979779280495872 0.000762958079336716 0.00146828258366009 0.00181786283794897 0.000925319254665005 0.000974410861333126 0.0010499743944149 0.000938017789446471 0.00123898474851119 0.00114940558740711 0.00115729193587263 0.00105393053290292 0.0010223763367964 0.000963669808993632 0.00110314790597636 0.0010488089035655 0.00090545253261358 0.000803083568219228 0.00175609653194174 0.00224391189910993 0.00215193565166377 0.000999751011723297 0.00109917877831627 0.00116090721041602 0.00147052057200387 0.0011655212431782 0.00132399099763377 0.00137874929551136 0.00120055612278622 0.0012263301706108 0.00128211430762187 0.00107823930011776 0.00136506964921369 0.00136256068239604 0.00107420409505295 0.00111127110983311 0.00124834850905418 0.0010872867833824 0.00141152166927489 0.00183154952577923 0.00105152859219871 0.00150188209922241 0.00122352222408827 0.00104235253852285 0.00127659737360419 0.00118044579317377 0.00100165438316382 0.00148724422126666 0.00173232388592047 0.00222269109356562 0.00231020474617198 0.00259053216557237 0.00209149025723855 0.00301418409335228 0.00266946936792993 0.00121543027239056 0.00121627433387537 0.00134768373590998 0.00143601965276902 AMP 0.000192627115869235 0.0000967110798331859 0.000185928507402649 0.00022702424642715 0.000128693152203843 0.000155653911133132 0.000249799038521794 0.000154613856688994 0.00020875399435664 0.000229876281150111 0.000382755502998951 0.000160079101082364 0.000150020186961787 0.000180357849279877 0.000144987226978659 0.000180423336117924 0.000174635447097117 0.000375151351461688 0.000230316447016756 0.000231705235019714 0.000102444956322313 0.000110339825286327 0.000109575390345386 0.000109778430582714 0.000200945176729496 0.0000922861861154537 0.000151301450041068 0.000236042040625633 0.000162780024650168 0.000161412621504395 0.000407670388758803 0.000504924195448715 0.000453635885648916 0.000388552385525234 0.000364194824169239 0.000520781486031397 0.000147861087148757 0.000144938866599985 0.000355315061529784 0.000115943422356972 0.000127915963669746 0.000106022367292541 0.000398781180006918 0.000286924982557276 0.000326177601410761 0.000347938524945628 0.000471739881830626 0.000271913581236979 0.00043416740079154 0.000448478482921582 0.000342404651713522 0.000450421305560314 0.000429865303702596 0.000377462605442191 0.000611745309765323 0.000418916716712802 0.000561994471478265 0.00043711614151116 0.000398384643880851 0.000350112037120575 0.000558665564619213 0.000524021750963213 0.000462206642553958 0.000388284211315859 0.00039268454496044 0.000472303092903781 Inosine 0.0000283531990232168 -2.61604328390126E-06 0.0000185545090203605 2.77693418493358E-06 0.0000108376188504037 -0.0000265122944478623 0.000135051976944715 -2.12677956192837E-06 0.0000266878203227653 0.0000473929582755427 -0.0000397359407272782 0.0000122529641329871 7.76438796271093E-06 -0.0000316198060917725 -0.0000084996694654271 -0.0000399781723234786 -0.0000135391160131448 0.0000348936623186708 0.0000540792085223752 -0.0000204433157017115 0.000042658633718931 -6.07938876434327E-06 0.0000185837192631617 0.0000135861810841959 0.0000696880648148094 0.0000178298688163354 -0.0000122512104150597 -0.0000185977972826633 0.0000646588615861712 0.0000605759366769953 0.000504480976674616 0.000334883185581654 0.00025227142556774 0.000609647312986979 0.000318156629720204 0.000143111396731754 0.00155627402277767 0.0017980327761961 0.000755555199597891 0.00137666909317276 0.0017110036305426 0.00173140948535035 0.000119946403715081 0.000287089493775007 0.000386115940362665 0.000327747262389358 -0.0000343657051620764 0.0000215378829890532 0.000221689613362899 0.000151849723740596 0.0000584316334611702 0.0000637688517975348 0.0000471134075315271 0.0000758835494535492 8.41347876200478E-06 -0.0000152492595158147 0.000057032294287766 0.0000592346499444932 0.0000410705137728032 0.0000287139975785927 0.0000223433436078216 0.0000478170529630573 0.0000222645046526807 0.0000262374285662179 0.000104404399570672 0.0000174392998727695 NMR_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name hmdb code 3-Hydroxybutyric acid HMDB0000011 Acetic acid HMDB0000042 Acetone HMDB0001659 Alanine HMDB0000161 AMP HMDB0000045 Aspartic acid HMDB0000191 Choline HMDB0000097 Creatine HMDB0000064 Ethanol HMDB0000108 Ethanolamine HMDB0000149 Formic acid HMDB0000142 Glucose HMDB0000122 Glutamic acid HMDB0000148 Glutamine HMDB0003423 sn-Glycero-3-phosphocholine HMDB0000086 Glycine HMDB0000123 Glutathione HMDB0000125 IMP HMDB0000175 Isoleucine HMDB0000172 Lactic acid HMDB0000190 Leucine HMDB0000687 Mannose HMDB0000169 Methanol HMDB0001875 Myo-Inositol HMDB0000211 NAD+ HMDB0000902 Phenylalanine HMDB0000159 Phosphocholine HMDB0001565 Phosphocreatine HMDB0001511 Scyllo-Inositol EIDNRcv7HeF SpectraBase Compound ID Succinic acid HMDB0000254 Taurine HMDB0000251 Tyrosine HMDB0000158 UDP-GlcNAc HMDB0000290 Uracil HMDB0000300 Uridine HMDB0000296 Valine HMDB0000883 Inosine HMDB0000195 METABOLITES_END #FACTORS #END