#METABOLOMICS WORKBENCH boryana_ptrva_20230515_163458 DATATRACK_ID:4027 STUDY_ID:ST002708 ANALYSIS_ID:AN004390 PROJECT_ID:PR001678
VERSION 1
CREATED_ON May 19, 2023, 1:15 pm
#PROJECT
PR:PROJECT_TITLE Combining multi-omics and real-time optics to track diurnal transitions in the
PR:PROJECT_TITLE choroid plexus and CSF at molecular, spatial, and temporal resolution
PR:PROJECT_SUMMARY The choroid plexus (ChP) comprises the blood-CSF barrier and regulates
PR:PROJECT_SUMMARY cerebrospinal fluid (CSF) composition. Details of ChP-CSF regulation throughout
PR:PROJECT_SUMMARY the day remain unknown, largely due to lack of tools. We developed a platform
PR:PROJECT_SUMMARY for analyzing diurnal variations in mouse ChP function. We demonstrate
PR:PROJECT_SUMMARY widespread diurnal regulation of ChP secretion and barrier function across hours
PR:PROJECT_SUMMARY during the circadian day and in response to feeding cues, resulting in changes
PR:PROJECT_SUMMARY in CSF composition. ChP metabolomics uncovered increased dark phase oxidation.
PR:PROJECT_SUMMARY Transthyretin (TTR), a thyroid hormone chaperone, exhibited strong diurnal
PR:PROJECT_SUMMARY regulation and CSF-TTR levels varied across the day in register with CSF thyroid
PR:PROJECT_SUMMARY hormone levels and ChP-TTR expression. Our data will serve as a resource for the
PR:PROJECT_SUMMARY community, enabling better understanding of circadian rhythms and ChP diurnal
PR:PROJECT_SUMMARY function and regulation.
PR:INSTITUTE Boston Childrens Hospital
PR:DEPARTMENT Pathology
PR:LABORATORY Kanarek Lab
PR:LAST_NAME Petrova
PR:FIRST_NAME Boryana
PR:ADDRESS 330 Longwood Av
PR:EMAIL boryana.petrova@childrens.harvard.edu
PR:PHONE 6173557433
#STUDY
ST:STUDY_TITLE Levels of central carbon metabolites in choroid plexus as part of natural
ST:STUDY_TITLE diurnal variation
ST:STUDY_SUMMARY This study employs targeted LC-MS analysis of choroid plexus (ChP) tissue to
ST:STUDY_SUMMARY assess relative changes in the levels of intermediates from the central carbon
ST:STUDY_SUMMARY metabolism, with additional attention to mitochondrial energy precursors
ST:STUDY_SUMMARY (ATP/ADP, NAD(P) and NAD(P)H) at two time points in the diurnal cycle. For this
ST:STUDY_SUMMARY purpose, mice were kept in a circadian cabinet housing with 12-hour light cycle
ST:STUDY_SUMMARY (7 a.m. on/ 7 p.m. off) and tissues were collected consistently at an a.m and a
ST:STUDY_SUMMARY p.m time point (9 a.m. and 9 p.m). Two different ChP tissues were collected for
ST:STUDY_SUMMARY analysis (LV - left ventricle and 4V - 4th ventricle). Also two separate
ST:STUDY_SUMMARY extractions were performed: 80% MetOH based ("MetOH" study factor) and FB (MetOH
ST:STUDY_SUMMARY with Na-ascorbate and Na-acetate additives, "FB" study factor). The two
ST:STUDY_SUMMARY extractions are optimal for central carbon metabolites or NAD(P)/H respectively.
ST:INSTITUTE Boston Childrens Hospital
ST:DEPARTMENT Pathology
ST:LABORATORY Kanarek Lab
ST:LAST_NAME Petrova
ST:FIRST_NAME Boryana
ST:ADDRESS 330 Longwood Av
ST:EMAIL boryana.petrova@childrens.harvard.edu
ST:PHONE 6173557433
#SUBJECT
SU:SUBJECT_TYPE Mammal
SU:SUBJECT_SPECIES Mus musculus
SU:TAXONOMY_ID 10090
#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 - RF19 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF19
SUBJECT_SAMPLE_FACTORS - RF20 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF20
SUBJECT_SAMPLE_FACTORS - RF23 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF23
SUBJECT_SAMPLE_FACTORS - RF24 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF24
SUBJECT_SAMPLE_FACTORS - RF27 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF27
SUBJECT_SAMPLE_FACTORS - RF28 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF28
SUBJECT_SAMPLE_FACTORS - RF31 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF31
SUBJECT_SAMPLE_FACTORS - RF32 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF32
SUBJECT_SAMPLE_FACTORS - RF35 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF35
SUBJECT_SAMPLE_FACTORS - RF36 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF36
SUBJECT_SAMPLE_FACTORS - RF39 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF39
SUBJECT_SAMPLE_FACTORS - RF40 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF40
SUBJECT_SAMPLE_FACTORS - RF43 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF43
SUBJECT_SAMPLE_FACTORS - RF44 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF44
SUBJECT_SAMPLE_FACTORS - RF47 Diurnal_Cycle:AM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF47
SUBJECT_SAMPLE_FACTORS - RF48 Diurnal_Cycle:AM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF48
SUBJECT_SAMPLE_FACTORS - RF51 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF51
SUBJECT_SAMPLE_FACTORS - RF52 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF52
SUBJECT_SAMPLE_FACTORS - RF55 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF55
SUBJECT_SAMPLE_FACTORS - RF56 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF56
SUBJECT_SAMPLE_FACTORS - RF59 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF59
SUBJECT_SAMPLE_FACTORS - RF60 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF60
SUBJECT_SAMPLE_FACTORS - RF63 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF63
SUBJECT_SAMPLE_FACTORS - RF64 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF64
SUBJECT_SAMPLE_FACTORS - RF67 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF67
SUBJECT_SAMPLE_FACTORS - RF68 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF68
SUBJECT_SAMPLE_FACTORS - RF71 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF71
SUBJECT_SAMPLE_FACTORS - RF72 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF72
SUBJECT_SAMPLE_FACTORS - RF75 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF75
SUBJECT_SAMPLE_FACTORS - RF76 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF76
SUBJECT_SAMPLE_FACTORS - RF79 Diurnal_Cycle:PM LV_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF79_20210711082547
SUBJECT_SAMPLE_FACTORS - RF80 Diurnal_Cycle:PM 4V_ChP (MetOH extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF80_20210710222235
SUBJECT_SAMPLE_FACTORS - RF81_A Diurnal_Cycle:pool MetOH 1x_A RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_a
SUBJECT_SAMPLE_FACTORS - RF81_B Diurnal_Cycle:pool MetOH 1x_B RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_b
SUBJECT_SAMPLE_FACTORS - RF81_C Diurnal_Cycle:pool MetOH 1x_C RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_c
SUBJECT_SAMPLE_FACTORS - RF81_D Diurnal_Cycle:pool MetOH 1x_D RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_d
SUBJECT_SAMPLE_FACTORS - RF81_E Diurnal_Cycle:pool MetOH 1x_E RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF81_pool1x_e
SUBJECT_SAMPLE_FACTORS - RF82 Diurnal_Cycle:pool MetOH 03x RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF82_pool03x
SUBJECT_SAMPLE_FACTORS - RF83_A Diurnal_Cycle:pool MetOH 01x_A RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF83_pool01x_a
SUBJECT_SAMPLE_FACTORS - RF83_B Diurnal_Cycle:pool MetOH 01x_B RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF83_pool01x_b
SUBJECT_SAMPLE_FACTORS - RF17 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF17
SUBJECT_SAMPLE_FACTORS - RF18 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF18
SUBJECT_SAMPLE_FACTORS - RF21 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF21
SUBJECT_SAMPLE_FACTORS - RF22 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF22
SUBJECT_SAMPLE_FACTORS - RF25 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF25
SUBJECT_SAMPLE_FACTORS - RF26 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF26
SUBJECT_SAMPLE_FACTORS - RF29 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF29
SUBJECT_SAMPLE_FACTORS - RF30 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF30
SUBJECT_SAMPLE_FACTORS - RF33 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF33
SUBJECT_SAMPLE_FACTORS - RF34 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF34
SUBJECT_SAMPLE_FACTORS - RF37 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF37
SUBJECT_SAMPLE_FACTORS - RF38 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF38
SUBJECT_SAMPLE_FACTORS - RF41 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF41
SUBJECT_SAMPLE_FACTORS - RF42 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF42
SUBJECT_SAMPLE_FACTORS - RF45 Diurnal_Cycle:AM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF45
SUBJECT_SAMPLE_FACTORS - RF46 Diurnal_Cycle:AM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF46
SUBJECT_SAMPLE_FACTORS - RF49 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF49
SUBJECT_SAMPLE_FACTORS - RF50 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF50
SUBJECT_SAMPLE_FACTORS - RF53 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF53
SUBJECT_SAMPLE_FACTORS - RF54 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF54
SUBJECT_SAMPLE_FACTORS - RF57 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF57
SUBJECT_SAMPLE_FACTORS - RF58 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF58
SUBJECT_SAMPLE_FACTORS - RF61 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF61
SUBJECT_SAMPLE_FACTORS - RF62 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF62
SUBJECT_SAMPLE_FACTORS - RF65 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF65
SUBJECT_SAMPLE_FACTORS - RF66 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF66
SUBJECT_SAMPLE_FACTORS - RF69 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF69
SUBJECT_SAMPLE_FACTORS - RF70 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF70
SUBJECT_SAMPLE_FACTORS - RF73 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF73
SUBJECT_SAMPLE_FACTORS - RF74 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF74
SUBJECT_SAMPLE_FACTORS - RF77 Diurnal_Cycle:PM LV_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF77
SUBJECT_SAMPLE_FACTORS - RF78 Diurnal_Cycle:PM 4V_ChP (FB extraction) RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF78
SUBJECT_SAMPLE_FACTORS - RF84_A Diurnal_Cycle:pool FB 1x_A RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_a
SUBJECT_SAMPLE_FACTORS - RF84_B Diurnal_Cycle:pool FB 1x_B RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_b
SUBJECT_SAMPLE_FACTORS - RF84_C Diurnal_Cycle:pool FB 1x RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_c
SUBJECT_SAMPLE_FACTORS - RF84_D Diurnal_Cycle:pool FB 1x_C RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_d
SUBJECT_SAMPLE_FACTORS - RF84 Diurnal_Cycle:pool FB 1x_D RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF84_pool1x_e
SUBJECT_SAMPLE_FACTORS - RF85 Diurnal_Cycle:pool FB 03x RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF85_pool03x
SUBJECT_SAMPLE_FACTORS - RF86_A Diurnal_Cycle:pool FB 01x_A RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF86_pool01x_a
SUBJECT_SAMPLE_FACTORS - RF86_B Diurnal_Cycle:pool FB 01x_B RAW_FILE_NAME=20210709_QEF1_HILIC_RyandChP_ampm_RF86_pool01x_b
#COLLECTION
CO:COLLECTION_SUMMARY All animal studies were performed under the protocol approved by the
CO:COLLECTION_SUMMARY Institutional Animal Care and Use Committee (IACUC) of Boston Children’s
CO:COLLECTION_SUMMARY Hospital (BCH). Mice (CD-1 males) kept in circadian cabinet housing with 12-hour
CO:COLLECTION_SUMMARY light cycle (7 a.m. on/ 7 p.m. off) aged 8 weeks (N =16 at each time—9 a.m.
CO:COLLECTION_SUMMARY and 9 p.m.), were decapitated and brain tissue was immediately dissected and
CO:COLLECTION_SUMMARY frozen on dry ice. ChP were extracted by brief sonication in either 200µl 80%
CO:COLLECTION_SUMMARY LC/MS-grade methanol extraction solvent or 200µl of ”FB” extraction solvent
CO:COLLECTION_SUMMARY (80% LC/MS-grade methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate
CO:COLLECTION_SUMMARY prepared in LC/MS water and supplemented with isotopically labeled internal
CO:COLLECTION_SUMMARY standards (17 amino acids and isotopically labelled reduced glutathione,
CO:COLLECTION_SUMMARY Cambridge Isotope Laboratories, MSK-A2-1.2 and CNLM-6245-10). After
CO:COLLECTION_SUMMARY centrifugation for 10 min at maximum speed on a benchtop centrifuge (Eppendorf)
CO:COLLECTION_SUMMARY the cleared supernatant was dried using a nitrogen dryer and reconstituted in 20
CO:COLLECTION_SUMMARY µl water (supplemented with QReSS, Cambridge Isotope Laboratories,
CO:COLLECTION_SUMMARY MSK-QRESS-KIT) by brief vortexing. Extracted metabolites were spun again and
CO:COLLECTION_SUMMARY cleared supernatant was transferred to LC-MS micro vials. A small amount of each
CO:COLLECTION_SUMMARY sample was pooled and serially diluted 3- and 10-fold to be used as quality
CO:COLLECTION_SUMMARY controls throughout the run of each batch.
CO:SAMPLE_TYPE Choroid Plexus
#TREATMENT
TR:TREATMENT_SUMMARY Mice (CD-1 males) kept in circadian cabinet housing with 12-hour light cycle (7
TR:TREATMENT_SUMMARY a.m. on/ 7 p.m. off). Two tissues were examined (left ventricle choroid plexus
TR:TREATMENT_SUMMARY and 4th ventricle choroid plexus). Two separate extractions were performed to
TR:TREATMENT_SUMMARY capture a wider set of metabolites.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY ChP were extracted by brief sonication in either 200µl 80% LC/MS-grade methanol
SP:SAMPLEPREP_SUMMARY extraction solvent or 200µl of ”FB” extraction solvent (80% LC/MS-grade
SP:SAMPLEPREP_SUMMARY methanol, 20% 25 mM Ammonium Acetate and 2.5 mM Na-Ascorbate prepared in LC/MS
SP:SAMPLEPREP_SUMMARY water and supplemented with isotopically labeled internal standards (17 amino
SP:SAMPLEPREP_SUMMARY acids and isotopically labelled reduced glutathione, Cambridge Isotope
SP:SAMPLEPREP_SUMMARY Laboratories, MSK-A2-1.2 and CNLM-6245-10). After centrifugation for 10 min at
SP:SAMPLEPREP_SUMMARY maximum speed on a benchtop centrifuge (Eppendorf) the cleared supernatant was
SP:SAMPLEPREP_SUMMARY dried using a nitrogen dryer and reconstituted in 20 µl water (supplemented
SP:SAMPLEPREP_SUMMARY with QReSS, Cambridge Isotope Laboratories, MSK-QRESS-KIT) by brief vortexing.
SP:SAMPLEPREP_SUMMARY Extracted metabolites were spun again and cleared supernatant was transferred to
SP:SAMPLEPREP_SUMMARY LC-MS micro vials. A small amount of each sample was pooled and serially diluted
SP:SAMPLEPREP_SUMMARY 3- and 10-fold to be used as quality controls throughout the run of each batch.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY ZIC-pHILIC 150 × 2.1 mm (5 µm particle size) column (EMD Millipore)
CH:CHROMATOGRAPHY_SUMMARY operated on a Vanquish™ Flex UHPLC Systems (Thermo Fisher Scientific, San
CH:CHROMATOGRAPHY_SUMMARY Jose, CA).
CH:CHROMATOGRAPHY_TYPE HILIC
CH:INSTRUMENT_NAME Vanquish™ Flex UHPLC
CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um)
CH:SOLVENT_A 100% acetonitrile
CH:SOLVENT_B 100% water; 20 mM ammonium carbonate; 0.1% ammonium hydroxide
CH:FLOW_GRADIENT linear gradient from 20% to 80% B; 20–20.5 min: from 80% to 20% B; 20.5–28
CH:FLOW_GRADIENT min: hold at 20% B
CH:FLOW_RATE 0.150µl/min
CH:COLUMN_TEMPERATURE 25
#ANALYSIS
AN:ANALYSIS_TYPE MS
AN:LABORATORY_NAME Kanarek Lab
#MS
MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE Orbitrap
MS:MS_TYPE ESI
MS:ION_MODE UNSPECIFIED
MS:MS_COMMENTS MS data acquisition was performed using a QExactive benchtop orbitrap mass
MS:MS_COMMENTS spectrometer equipped with an Ion Max source and a HESI II probe (Thermo Fisher
MS:MS_COMMENTS Scientific, San Jose, CA) and was performed in positive and negative ionization
MS:MS_COMMENTS mode in a range of m/z = 70–1000, with the resolution set at 70,000, the AGC
MS:MS_COMMENTS target at 1x106, and the maximum injection time (Max IT) at 20 msec. A narrower
MS:MS_COMMENTS scan in positive mode at m/z = 600-800 was used for more specific detection of
MS:MS_COMMENTS thyroxine hormones, the resolution was set at 70,000, the AGC target was 5x105,
MS:MS_COMMENTS and the max IT was 100 msec. For polar metabolites HESI conditions were: Sheath
MS:MS_COMMENTS gas frow rate: 35; Aug gas flow rate: 8; Sweet gas flow rate: 1; Spray voltage:
MS:MS_COMMENTS 3.5kV (pos), 2.8kV (neg); Capillary temperature: 320ºC; S-lens RF: 50; Aux gas
MS:MS_COMMENTS heater temperature: 350 ºC.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS a.u.
MS_METABOLITE_DATA_START
Samples RF19 RF20 RF23 RF24 RF27 RF28 RF31 RF32 RF35 RF36 RF39 RF40 RF43 RF44 RF47 RF48 RF51 RF52 RF55 RF56 RF59 RF60 RF63 RF64 RF67 RF68 RF71 RF72 RF75 RF76 RF79 RF80 RF81_A RF81_B RF81_C RF81_D RF81_E RF82 RF83_A RF83_B RF17 RF18 RF21 RF22 RF25 RF26 RF29 RF30 RF33 RF34 RF37 RF38 RF41 RF42 RF45 RF46 RF49 RF50 RF53 RF54 RF57 RF58 RF61 RF62 RF65 RF66 RF69 RF70 RF73 RF74 RF77 RF78 RF84_A RF84_B RF84_C RF84_D RF84 RF85 RF86_A RF86_B
Factors Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:AM LV_ChP (MetOH extraction) Diurnal_Cycle:AM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:PM LV_ChP (MetOH extraction) Diurnal_Cycle:PM 4V_ChP (MetOH extraction) Diurnal_Cycle:pool MetOH 1x_A Diurnal_Cycle:pool MetOH 1x_B Diurnal_Cycle:pool MetOH 1x_C Diurnal_Cycle:pool MetOH 1x_D Diurnal_Cycle:pool MetOH 1x_E Diurnal_Cycle:pool MetOH 03x Diurnal_Cycle:pool MetOH 01x_A Diurnal_Cycle:pool MetOH 01x_B Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:AM LV_ChP (FB extraction) Diurnal_Cycle:AM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:PM LV_ChP (FB extraction) Diurnal_Cycle:PM 4V_ChP (FB extraction) Diurnal_Cycle:pool FB 1x_A Diurnal_Cycle:pool FB 1x_B Diurnal_Cycle:pool FB 1x Diurnal_Cycle:pool FB 1x_C Diurnal_Cycle:pool FB 1x_D Diurnal_Cycle:pool FB 03x Diurnal_Cycle:pool FB 01x_A Diurnal_Cycle:pool FB 01x_B
1-methylnicotinamide N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
2-aminobutyric_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
2-hydroxybutyric_acid 1042927 2245311 2783592 1477208 2773819 2139028 1513829 N/F 2193708 1441292 827770 619649 N/F 1319972 N/F N/F 4323750 2623660 3755404 3218438 1614616 4703048 2769232 3609522 1589639 2401423 2809744 2847078 3122736 1705392 3885850 2463031 2212055 1853296 2121999 2645395 851821 N/F N/F
2-hydroxyglutarate 104043389 69235560 88945653 68708287 126166824 93017969 74198081 114658360 150637636 130202054 82785941 114316959 85216431 75757442 67562916 87746013 18103745 8936644 8341786 18113781 111397677 29289851 97766377 114415324 44652980 38255665 68739225 123661597 74016387 80490581 18086314 105603744 107669065 100005440 103260173 104785415 36983175 8435793 8579333
2-oxoadipate_unc N/F N/F N/F 369139 N/F N/F N/F N/F N/F N/F N/F N/F 443715 N/F N/F N/F N/F N/F N/F 427972 N/F 2767048 N/F N/F N/F 570227 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
2-oxobutyric_acid_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
2,3-BPG_unc N/F N/F N/F N/F N/F 9786 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
3-hydroxybutyric_acid 1244271 6746485 20444780 10631686 16775255 13208962 6797506 3551069 18995404 9858792 4006719 5347483 3721410 8504332 3974032 1780681 5752201 3762390 3410627 1270598 1619053 N/F 3497796 2837152 1166796 N/F 3325832 1972770 3901394 1018433 2872731 5592066 5294369 5448922 5162316 5789067 N/F N/F N/F
3-hydroxyisobutyric_acid 556708 881275 1536141 N/F 1062451 1032394 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 2914494 1895702 2443129 1414581 803884 N/F 2679644 4268942 1282173 2335734 2270506 2955364 2062901 N/F 2757854 1198904 1725794 952448 865851 N/F N/F N/F N/F
3-methyl-2-oxopentanoic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
3-phosphoglycerate 14533044 29530004 25249926 12274143 17458810 19935529 16744664 18178380 25975533 17451649 7366394 12999629 11719481 14913412 9749806 9432360 9150524 13781643 16370595 18750058 8279713 6912156 23868237 61925063 10043810 22633428 12207100 17040605 17904087 14928923 13552921 13552175 15592086 16096354 14134272 15084976 2312040 362421 329396
3-ureidopropionate N/F N/F 289186 N/F 1728380 26245 N/F N/F N/F N/F N/F N/F N/F N/F 313992 935811 N/F 354423 1651521 1162801 N/F 515953 147430 784422 1544455 1905417 1085799 916167 439278 N/F 30441 503573 214848 411382 329738 N/F N/F 77658 N/F
6-phosphogluconate 139143 542492 267092 178965 254515 357060 147952 165436 460816 423227 146435 240706 178850 186807 112348 132135 315119 530548 370088 509078 96138 300424 206366 182852 177596 423114 250992 337344 391664 231448 351203 299097 281779 289353 290736 279143 62750 3217 6330
acetoacetate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Acetyl CoA 811447 5591587 11212702 5054076 12346343 8936571 6855686 3678174 16373480 6323144 7183413 4651182 2516369 4802888 7106266 1910342 8869821 7889215 12491423 4133352 10035297 4290607 12304125 8837031 9898579 8724770 12187763 8747332 14798002 7330997 8196723 7504540 7586241 8181842 8045932 7797157 2177549 455661 621460
acetylalanine N/F N/F N/F N/F N/F N/F N/F N/F 127781 N/F N/F N/F N/F N/F 71511 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
acetylaspartate 91533360 7342908 28871659 31423424 25116926 9932450 34143842 8936347 163266539 7339105 10817628 8985730 119640401 3049863 13027609 21265055 13483415 4666898 20764601 14988815 10431637 15700471 24333532 11463437 15028686 5784184 37925173 17144729 15857283 4614762 28898170 28196503 27439207 27872135 26355676 24579180 9899359 4232713 3630057
acetylcarnitine 1062893583 4511694563 3849307915 3780252769 3480137829 5483547103 3014165766 2896872029 3938325807 3381065389 1935722249 3459188056 1546959541 3872522269 1582036047 1268212264 3763553696 4625524305 3269584025 3516257686 2831119446 1786799919 3271717460 6844394538 2139133555 4096973683 3193679077 4452133072 3611099573 2634131351 2904535921 3368803302 3367943020 3312711765 3252138424 3206664599 1034719423 338632466 310805945
acetylglutamate 2194871 305885 1166937 1263705 1405828 682047 767394 185965 2597644 287438 307083 313374 2814620 255458 N/F 755109 742615 391144 873406 479179 212570 598385 753664 950410 584404 538405 1210023 548267 802724 510391 1365010 973521 N/F 871570 982173 683445 310310 103549 N/F
acetylglycine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
acetylserine 5182462 11774987 13213686 7049701 12814720 10297919 10839227 6115308 9510535 6567168 6684739 5673141 5598324 8181361 5372433 4224923 15074874 11007484 62918571 9735919 11630017 14078746 13188625 17056017 11513775 15528409 12736455 11594931 14700999 7406704 39808667 13517117 15520602 15129967 14823209 14525887 5164301 2193453 2406426
adenine 79216358 128733108 206376513 123541859 129478578 139305518 108364147 222117271 174527293 200113365 148133775 164772341 119220718 130024483 211182117 80559462 105973771 101642773 143925129 88922040 128371801 57796606 100253297 117387684 64403239 94237969 109124768 107931931 102055679 69469047 207698382 175430315 185458441 190562891 188499086 188398997 48892499 11564524 12694222
adenosine_unc N/F N/F N/F N/F 1103987 N/F N/F N/F N/F N/F N/F N/F N/F N/F 419013880 N/F 10127644 3480138 N/F 1961148 146798665 N/F N/F 25582363 N/F N/F N/F N/F N/F N/F 2915538 3186951 2526917 N/F N/F 2415323 N/F N/F 2914598
ADP 8087495 17822330 34368896 11181065 20838500 14840876 22784976 10673597 53982615 11401540 9519675 9160263 17386831 13557649 12402001 8763994 21256643 31246645 27209490 21335142 29992994 8264801 36867106 66325297 16109722 27351735 17089043 22752422 25069445 17769094 21623037 19402607 20826187 20785170 21004612 20575839 5979758 2057114 1944902
ADP-ribose_unc 2299884 980521 1544887 1698331 1438035 1247501 1326724 616975 2895128 764677 516360 580683 3083619 874962 637214 996796 1168626 662931 1131169 1231952 1605270 1016399 1293981 3303550 931563 750268 1123503 1234715 849756 23219298 1633548 2931339 3284015 3712616 3754394 4002549 517365 106179 N/F
AICAR 74082 368775 204384 91866 148567 159386 211124 118001 121802 99996 213785 232809 110840 294812 194618 122181 42231 N/F 68804 97389 N/F N/F 150229 193397 N/F 58807 72037 32465 49836 33446 74115 117720 112380 134561 88195 128250 N/F N/F N/F
alanine 312884443 198672454 280978008 234938841 301131734 231958882 260409514 153341427 675747210 151697192 138160449 147363092 368164043 153050686 155164074 144011624 249483932 179994161 250536494 224942744 238047337 154031427 283406240 314895538 204671427 197092623 301970713 239963653 236936120 145283098 292819816 259453953 259214827 247850066 252879401 245564300 94496107 31606205 29504399
alanine-13C3-15N 42328559 31824188 27792842 31907478 31213687 27180587 34695361 23446322 21455316 29459032 18278307 24109945 20633250 19065030 18607940 34079451 29715617 32089716 27461862 30080614 27397502 33232211 26218891 27460509 22039412 30724735 25967035 26839538 29628025 30774570 28031767 29213232 30014655 28883341 28375656 26650557 7973606 1905439 2068335
allantoin 5467759 10399608 25680702 14620842 41242772 18429002 12039553 7678248 11901209 8442612 6766502 7296266 8407112 8466831 8102963 14761266 14838895 10039101 10325652 11152977 5347266 9754104 11509389 14583274 10324514 12383835 17208244 11087594 15670073 7924116 11750313 14285198 14138496 14239783 13606342 13656455 2545287 404776 431592
alpha-keto-isovalerate N/F N/F N/F N/F N/F N/F 693588 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Alpha-Ketoglutarate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Alpha-Lipoic Acid_unc 48075 207398 77096 1267049 561042 967399 315131 N/F 1989644 838334 34088 434041 N/F 593729 N/F 364009 761462 551830 94680 524611 N/F 604175 446203 1001089 216965 190938 265526 791905 N/F 278522 96468 307868 388042 488675 522164 548619 N/F N/F N/F
amidoadipate 5592000 37279776 18987583 29091769 8585318 19454399 13810599 18659041 8698353 9743520 N/F 12734417 7388954 28882138 5581970 10933692 7294839 26881552 14786406 32185336 9027797 6566182 14999198 67102375 4192434 9516614 6392393 15785257 13893164 21447066 70521799 21063093 20353335 20531594 18873174 21208489 7365244 2368992 1857069
AMP 24867714 16368909 46348318 22029532 34696051 15681185 28282733 9595975 94133138 11180803 12868528 9083500 32365038 12551838 13931046 11293744 24330741 32457372 23165195 16990394 34502680 14983777 34995775 50664341 19943727 20012145 25486552 23150814 20266073 16865897 22141440 24620231 24858928 24742949 24529904 24513083 7542607 2540616 2228504
anserine_unc 13313597 35660508 49671915 36774217 24628500 4358159 28410231 19253486 49081360 29518077 19545114 22383148 5042368 12069673 4945733 6285436 17471188 13795222 8076532 10862445 1538093 3021515 27082986 48658813 4388211 11307231 5946081 8372063 11165633 8673724 10339882 16841625 17820950 18236293 17426327 17197329 4845706 1054259 1361903
anthranilic_acid N/F N/F N/F N/F N/F N/F N/F 34608 N/F N/F N/F N/F N/F N/F 117200 N/F N/F N/F N/F N/F N/F N/F N/F N/F 61820 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
arginine 212881642 455228887 607930891 514884159 704058831 485269223 464358620 326630509 642310106 381715430 277414235 300814175 315484490 465623266 457320098 302438517 545070952 773048750 672437774 559376590 564075150 250083949 587777471 965616186 469773191 552071430 550340094 640338514 484404851 349332798 582603344 562757544 534302916 518686219 497812423 468097936 230793497 112535193 92293030
arginine-13C6-15N4 1652350807 1508940775 1353376264 1601948302 1519517257 1449094414 1616906622 1173106267 1264324431 1519495675 1097479833 1203622019 1155354524 1240521430 1201434772 1512706084 1342358690 1430456989 1273775009 1426213508 1395048779 1362194584 1219888242 1348108063 1136869445 1323219667 1283081334 1263226440 1357279909 1466075586 1222274158 1495338337 1402783255 1380451058 1312537545 1232018612 608465306 289366471 238555654
argininosuccinate_unc 4044701 13991573 9974974 9976386 8726861 13198869 7705927 6341547 9726959 9699810 3643141 5721988 4695047 11016540 4243851 6008269 7891423 10489471 14281146 12104578 8474319 5665096 9989966 22124571 8122544 14262403 10832653 15618396 9049411 8093004 9714660 11010854 10216754 10650064 9464931 9536583 1236467 135886 129481
ascorbate_unc 54626264 2138516350 1981258436 1387271514 1744614634 1998388558 2197129279 354993460 2475804610 179309845 475793427 111457425 830557306 1334405328 1118643104 396641043 247941 N/F N/F N/F N/F 156223 398936290 1194239208 430374 N/F N/F N/F 1097681 931121 N/F 2311523 1088179 303317 275358 N/F 1718236 27786936 1626381
asparagine 2568400 6850968 6779711 7028481 7541835 7347524 5489368 3710864 9121511 5418661 3524348 3383100 2433786 4659266 3078914 2113319 10116563 7465282 7221607 5162776 9858090 3951019 10634489 18927546 8679948 11728624 12131553 12425600 10107713 5932728 9664155 7856691 7440489 7826922 6952665 7159514 2123866 710601 727551
aspartate 403126253 1086995596 1196651676 799646788 1193783430 1296092972 913219122 752062646 894668716 1070509542 792613090 821589668 474778912 1051032443 888903009 680612753 940600659 705544149 825209358 725884687 1099375063 528484651 878732709 1281040510 794880392 971669758 951931886 941802820 866340571 682578704 836601349 833262666 860992298 851612565 840365342 822146033 418029389 134646319 133033345
aspartate-13C6-15N4 103294541 73693937 55204519 96790399 95820033 61695861 88866429 44581109 52532449 91753099 68653083 71033486 40807939 53293487 68573183 126079434 113333319 116449932 92143181 127841795 104806562 123710343 86507703 82618949 80652023 122548615 83173910 101564775 96217048 114533987 90655136 85522166 86730122 84747508 82762978 81640495 42945245 13812516 13564352
asymmetric dimethylarginine (ADMA) 9625543 28702975 35083721 25671382 46508902 35642427 24470964 17889116 33368846 26344388 15521741 20526358 11401032 23831904 14096576 14293060 17388486 16347237 23080234 18929596 15474698 9868576 16272846 28050959 10913062 15470671 15490486 17200771 14117121 10032203 13204985 20213404 20697490 20471291 19532461 18662310 6119071 1940299 1810234
ATP 13791217 46737731 40357559 23418636 47792635 51781614 37936919 21594823 51611801 34551231 18522982 24801326 11834974 29260176 20605117 20055851 39320743 19358359 59404078 43538944 30385915 16033561 47048378 79579094 29133841 49433004 38117704 45843328 52215264 22882968 46303640 34616834 34703265 36008034 32776371 34243053 8327396 2637250 2380838
beta-alanine N/F N/F 5331934 3533088 9318563 9024071 N/F N/F N/F 4314977 5403310 3652167 N/F 5854461 N/F N/F 11090166 6149997 6691299 6157802 9754830 4848703 6591555 10335911 7609639 6656918 8893230 7661269 5411597 4188923 6247819 N/F N/F 6062794 6039409 5939351 2503270 N/F 573552
betaine 766241591 2698417528 2061418924 1759749629 2764579057 2951608023 1915095305 1806663384 1756413912 1779226838 852569390 1875733320 1177419060 2389918870 838332933 807269088 2192615840 4734016887 1996116611 2114779480 2254032096 1485923942 1569494882 3498339088 1557123505 2754379486 2256867335 3085783555 2004857875 1769496607 2111319989 2113734764 2125144264 2106793917 2066646214 2029860796 647736601 209041251 193832447
biotin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Butyrylcarnitine 42162472 148607740 224281740 120794922 205177834 176609100 139331772 80335685 188256276 108305371 81347536 97088741 60300520 113704384 81251289 42870475 177947238 140282871 189923005 112562653 147455702 55312680 165836943 196856607 103484091 101712823 159336747 124149620 170619984 74732864 132867136 129452791 134569754 128768004 126433745 120595159 38686951 11863636 11158102
C5 Carnitines 15604778 61212981 78834238 49623538 67766371 74544844 74520395 54066129 59014261 33738350 21986367 37345948 18847121 41486537 24812161 18202718 101290789 111096078 83864296 74321183 77627960 40682256 99388247 195231519 69223577 111274310 100527604 113871967 100591252 64614299 85939529 70895048 71727744 72756008 69208763 70187242 20433454 6952525 5831628
cAMP_unc 14821311 11671239 15568766 7647270 14057112 13605527 15174397 7644912 18826614 10870011 7645480 7973202 8297449 8034265 9595910 6085339 15599296 7029856 22606202 15470156 14553575 9102926 14332929 19213619 11666341 12429662 16508302 10766022 16136791 8262480 21892634 12780201 12369326 12637200 12121360 12161498 3276841 1094234 940538
carnitine 1038041539 2066669052 2858717522 1319167717 2649205335 2498157806 2303088191 1517063126 3269736648 1835997299 1182497526 1539646333 1291808404 2029560818 1262620145 1020031806 2874953976 2759453396 3139327155 2716381069 3243663598 1588628622 3057414647 5767364177 2180884993 3224688607 3060395233 3040787684 2694497410 1674011784 2643746265 2404607723 2418353396 2382060783 2370978182 2272550139 780045465 260783837 244270972
carnosine 161537930 399023660 401053563 259752868 23563321 12861491 298095276 221981258 363121398 322108012 242140146 242978024 74642095 148371662 50832910 47865391 144623210 156888106 34243774 79820838 11111252 14765842 254226190 425032390 55798642 160826083 63718652 91864087 112110771 101499369 104978120 167659868 167644212 170959307 160823536 158483148 54163183 17940010 16730288
CDP 135922 257732 243339 100882 182503 219243 176571 155951 442732 137360 110460 133704 140192 211554 117116 126072 146537 454478 237285 205493 173144 101646 334041 765166 97674 321673 122502 243297 247019 209555 222500 214897 212372 218789 181243 207615 27044 N/F N/F
CDP-choline 1720513 7966446 12151313 5388207 9485965 9752497 8024774 3385535 11306789 6971582 3982669 4435774 3290625 5859595 5719283 2652033 8076074 5060051 11597269 7020238 9712218 2927953 8663441 11805316 5859090 6618350 8899981 7329134 8672816 4103597 8149758 7360059 7408108 7288103 7090052 6680838 1949981 661541 557721
choline 36712052 94300392 108636093 81813107 81665455 113010223 73096434 58605340 87046492 96771896 67855921 95188352 33846520 88440563 51261526 46456861 61281201 59950917 77800478 76725609 64716442 41102220 88467040 162427824 53160243 76174426 66990711 73446301 72589806 50411348 59651386 78155621 76339828 78462698 73980578 68833894 17729474 4926678 4503966
cis-aconitate 14008217 21298827 22132977 30342588 46484108 37283669 13989532 16468375 16996197 17853055 5206290 12259021 7252032 17377039 6387201 21528610 11866350 16944937 16253395 22100009 8889842 12843995 10119944 42000284 7727783 20754042 12010935 23548720 11440636 10422596 13054711 16494402 18053275 16778916 16195632 17122040 3230851 N/F 922737
citrate 322923274 566695435 558877586 494459314 700009368 701680462 450499905 442392762 548383662 413280390 144471514 260888018 153824830 416591590 145071917 287100724 347274315 454536620 499046709 607868341 297507469 286161117 364589559 1230915061 223906261 658836676 362799071 678356424 432697206 332266438 352679096 426859653 475672202 449723781 419311912 402770707 58743545 14966199 10619116
citrulline 44451261 65009066 74624294 50877985 107726554 72439629 70638837 41840856 91719788 54072684 53454659 46534160 50776593 62514210 75794055 52051883 83788127 60996552 155697884 101492347 116551271 53703967 91703038 102699517 98791154 86700977 116883091 90340787 121480586 76869441 88150067 83804030 82531935 82787010 80444550 79691336 37653492 14673712 14540032
CMP 339149 363394 854685 225599 757293 253163 539389 139924 1237142 183333 296319 131874 357890 152914 265913 118408 458469 181582 439825 230924 447912 209334 509018 780793 355274 341126 457961 313256 384089 293733 330602 445991 377710 405335 368304 371016 113865 19477 17002
CoA-Ellmans_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Coenzyme A N/F 2395217 1578656 3977182 1801460 9192126 3115193 5824004 6050448 1327028 4298964 5079884 4155603 10098452 7578121 1822540 272130 375094 323738 N/F 2340258 294011 532060 2661663 1573394 459766 2759702 484408 445033 N/F 180668 233499 1211192 908018 728315 N/F 123736 N/F 17954
creatine 9799572448 3982821838 7375776195 6128630059 7288666589 4827248966 6715739796 3510947535 22194183753 3252785737 3222686372 3411022282 11861464592 2794152127 4012213766 3781772312 4839710611 2658292992 4907246328 4388081390 4717156138 3262260191 6344492709 5530104317 4080464706 3181933144 6728563937 4297283472 4610155378 2611386544 6838718277 6030219061 6070422284 5900427641 5845947324 5645919460 2199437887 843131584 750737864
creatinine 77733329 47187799 170830682 146490647 408083947 90112720 70787678 42374600 145667727 35811210 32280005 29194577 80990978 42957648 58955880 104592643 117306610 73045987 97132823 58219032 67884798 99696108 72944436 83519477 120872549 65133692 164255483 64881596 87470697 40121819 87542248 93418570 97823163 95418638 91951879 90623824 28700633 9947112 9323356
CTP 174344 420893 175520 230593 304845 423345 326979 266970 379543 267930 125424 217515 85229 312801 160380 237677 231896 170509 393448 389247 161310 170304 237098 818770 129549 496354 244621 540183 324538 242591 253118 241653 307771 281781 285708 267065 23801 N/F N/F
Cys_Ell N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Cys_Gly_Ell N/F 89157 N/F N/F 306102 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
cystathionine 2507857 4951007 2067874 2639817 1866576 3343823 1507014 1363808 6981877 2543148 531984 1558541 4048252 2438841 772549 1576997 1226610 2459151 363432 2338288 1600381 1846592 1572212 2623817 1187615 2689560 3171665 6376972 1656592 2107639 971533 2421019 2405688 2605382 2304640 2333385 271262 43543 N/F
cysteic_acid 84493 96750 178997 127335 179867 71254 129230 19683 248001 N/F 23112 N/F N/F 49951 N/F 12553 8117360 2857032 18385754 16908742 300363 4007144 263134 939741 4267732 2125095 3874293 331848 3154619 349014 16253672 2435192 2430930 2406781 2288090 2238480 643010 191071 192699
cysteine_13C3_15N1 N/F N/F 135973 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
cysteine_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
cysteine-glycine N/F 221039 N/F N/F N/F 589316 72849 N/F 118908 N/F N/F N/F N/F 567165 N/F N/F N/F N/F N/F N/F N/F N/F N/F 50912 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
cystine 1142086 N/F 355631 361949 67466 245715 159879 1504884 N/F 1029225 1219390 1349977 882849 701642 1115783 667094 4718014 5214400 2835999 2866148 1444001 2791123 160608 2376777 3847240 2074266 5044641 1452594 2772887 1279494 2480866 2011029 1975593 1766278 1881221 1873947 457057 64407 47475
cystine-13C6-15N2 19169739 748297 1657383 6838215 1462683 1742402 1789174 10790878 808789 10267583 10399511 13142625 11086706 8194753 10783757 14248748 30335523 34318726 22819592 34720326 10675460 28054459 1585815 1907810 20511526 20213249 24057391 11396634 19307661 16557379 23412410 16034120 15380898 14758760 14403661 14859904 3549907 1042608 979191
cytidine 31544420 59043216 68765354 36650193 45072025 66874078 37168356 29696751 76711632 48242089 34935676 41111856 25426104 44519079 41918036 30491965 41127992 38978163 56711462 44804991 48187629 27312663 48802011 76116807 30987944 48690561 48086891 40166615 49660021 29217507 35868062 48145277 45421371 48358533 47976701 49545881 15789753 5157095 5090805
cytosine_unc N/F N/F N/F 749524 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1202474 N/F N/F N/F N/F 1650186 N/F N/F N/F
dATP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
dCTP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
dCytidine 3357258 4170873 5468343 4442135 6615922 7296628 3095445 2290517 5738070 3681900 2012788 2782833 2181839 3315949 2291955 2068294 4407127 2728637 4905419 3974178 4133002 4852436 3362246 6547248 2394187 5229581 6660236 3682287 4430833 2679304 2532883 3929493 3925405 4717689 3886043 3869465 1379603 434008 427607
dihydroorotate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
dihydroxyacetone_phosphate 4739262 10181607 9728523 6967181 6081520 9675914 10026697 2919238 11809508 4530843 2410148 3710793 5822923 2989167 3503935 2474703 8527313 10493853 7996673 19776532 3310558 4903327 5935879 14828322 4001318 12153432 9365146 13404262 6219448 6571141 5962688 6413579 6705678 6803072 6256756 6533830 1291677 343788 298829
dimethylglicine N/F 23949517 26797469 16390364 33950383 32609466 23242454 19781577 17612950 16325142 N/F 14696970 N/F 19661747 N/F N/F 24746170 17251422 31698130 28409350 23244697 15018702 21576495 33071372 20724186 30228906 25962815 27262141 30721800 24438141 48344546 24069531 22545059 24691204 22847865 21574293 N/F N/F N/F
dTMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
dTTP N/F N/F N/F 16061 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
dUMP N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
erythrose_4-phosphate_unc 181018 528533 263732 245305 245726 615175 349255 236195 524546 353657 177293 300860 317921 324717 191295 332555 251229 332374 387461 323510 138783 137235 413891 945152 136205 267488 235217 N/F N/F N/F 464559 316526 272990 307013 268705 286017 93917 N/F N/F
F6P_G1P_unc 11986832 39523895 23487364 19825686 15540313 36391695 23101601 18290431 35602128 24708366 10639557 17058571 16996136 18188177 12769505 13315147 20054133 24908919 26462367 40358988 14453783 12784146 22397589 67758531 10175850 42398886 17819439 35050074 19733542 17526426 28132196 22894592 24063237 24255118 23166406 23737952 5938292 1787875 1772184
FAD N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
folic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
formyl_methionine 987187 1940915 6414584 4405316 13746077 5335092 1856373 1161970 3189941 1444872 986743 1173815 1826031 1527249 1467834 2645617 3959257 1248926 4302258 1919799 2290681 4330271 2339068 3922862 1484363 5431479 3609718 2337103 3536474 1547276 4984440 2900175 3189151 3099953 2936546 3137427 897039 160345 236646
fructose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Fructose 1,6-bisphosphate 200248 1158681 491843 881406 355047 687444 449525 584899 791629 751411 213371 614934 2219700 401379 344319 1068378 2072674 769314 705703 3098718 76031 595588 47114 1417749 1394802 3322686 258075 3840747 446261 2961068 434767 787882 822639 1268081 365013 875459 869853 35355 58918
fumarate 28902656 68834773 44799068 41370140 43838073 57976458 37391062 42194194 33207987 42717937 21898207 33757647 27441230 49801040 24646962 30373345 36076201 39821574 60800899 51972526 41322195 37625293 38290423 86990250 33877766 69015838 40333511 64050549 43936358 44493070 46222082 45250534 45149007 44216154 42162259 40840984 14740514 3956847 3195132
gamma-aminobutyric_acid 177654266 32298100 94144316 77974931 43043006 31960205 61522884 20255088 476426031 25572826 35138102 23581494 170633772 14429396 31195980 36177460 53672736 14452988 42592133 44560148 49073613 44738032 68005455 43045740 39775138 30279690 93498432 39054435 50218536 12579906 67988934 62073679 64587624 59541833 57410751 47574769 22103590 N/F 7506502
gamma-glutamyl-alanine N/F N/F N/F 225334 158180 N/F N/F 102263 N/F N/F N/F N/F N/F 222976 N/F N/F 361037 209021 N/F N/F 610529 103545 354532 2717468 199642 412254 N/F 524210 223164 N/F 260793 225178 98748 275969 178849 219915 66640 N/F N/F
GAR 110596 621161 158434 85448 148715 158412 256094 192698 139205 101555 619982 705425 176599 428151 450402 315676 85346 76295 248308 289285 4328 20874 230989 290325 31537 56954 60276 59098 32906 13679 100843 194906 186377 196152 179774 191540 40112 N/F N/F
GDP 1015508 2267637 4453803 1628119 2909716 1573351 2858387 1037507 6953353 1844749 883216 1073138 1848753 1437442 1352072 1666599 2820570 5152784 3435374 2896266 4048497 1465649 5000442 10001116 2534905 4129837 2210932 3825448 3804367 2954361 3105195 2495281 2683928 2443572 2630435 2691443 663749 72943 83571
glucose 99318578 48654345 56495600 73827795 44004659 61888195 66419955 67494881 74487260 75324010 51053670 62321565 68392429 68977193 44285060 77148919 62385584 74374255 31402490 80394753 24764390 87950786 62028525 74431911 64853561 68271463 59674042 72076267 71787877 76431522 61567226 63380667 66838925 64401836 65432633 65259075 41813941 16708354 15616548
Glucose 6-phosphate 16687496 38298522 28413636 21579555 22205904 44550909 29219593 22322307 44499735 32166655 16549291 21992746 25665695 24010381 18861748 21773504 18998876 27568085 28868941 28496289 17206058 16582777 32001269 75538035 14153932 27414685 20518537 23852784 21906530 12884674 37301874 26210566 26141374 26984464 24863856 24413887 7500968 2478349 2267212
glutamate 396558445 791562583 1070061426 514466147 972388705 810513888 887256819 586881759 974146245 744724957 663091890 559958488 413190836 628008936 807142093 468028480 1027496252 728604855 1221169214 746699328 1248039879 495190198 948514997 1033725594 871139618 931067639 917164091 818578895 1054449671 684451196 916343150 775744433 789120084 779470406 757222110 754717848 423613649 176991758 168850762
glutamate-13C5,15N 65807003 59174880 41967036 64734970 69655786 49374589 59528479 39720488 34759358 76068233 50052680 57432038 26590691 44808914 44712184 89245650 80508852 105873437 75382675 87389914 73552932 90873768 58482336 65623298 56769745 93194284 54714383 70739186 69134628 93681856 63191632 62101104 62647140 61484539 59473079 58153368 33747466 14273099 13540304
glutamine 1979289988 2106927457 2883957199 1971687307 2788388919 2645411990 2586170922 1547337793 4369395823 2257759933 1699770640 1765927198 2084653856 2022719579 2318873807 1705876825 2381904124 1800865891 2493357407 2012110067 2324079164 1485460838 2691773458 3055256626 2086221654 2076475691 2598246531 2055408340 2830470142 1582167657 2875873347 2344454475 2327793081 2408200914 2286997978 2246525339 914659556 335425703 343537853
glyceraldehyde_3-phosphate N/F N/F N/F N/F 14543 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 59062 N/F N/F N/F 78460 N/F N/F N/F 21849 N/F N/F N/F 29479 N/F N/F N/F 51562 N/F N/F N/F 9233 N/F N/F
glycerate 10124478 8411191 11017447 58785813 22518202 41333246 12607586 6726648 48417399 28550316 4284163 15171428 6195185 25766903 2823987 14312414 25754093 31956415 13696409 27265600 5445218 36589968 17708372 36148878 15601558 13667737 20247516 25192654 8522687 15447629 15514771 19022447 21240557 22808046 23242205 23042218 7044635 1473210 2456896
Glycerol 3-Phosphate 3242090 3023458 11534507 2935929 8052590 2394009 4264472 1174667 11420759 2027976 3431885 2265499 2456006 1575010 4160680 1535931 9730243 2866899 16912271 4298608 8681093 1480167 7473004 2809538 6471717 2090721 7463283 2799458 4562021 1060809 6809704 4796443 4787112 4666396 4930621 4944703 1669629 573421 464940
Glycerophosphocholine N/F N/F 18364 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
glycine 1582273 3920242 4513145 3642563 4637405 4799535 3098148 1962368 5011647 2507914 1604221 3198598 2140035 3499474 1380565 1556549 2787899 2814392 3133975 2478277 3506355 1798860 3048121 6566941 1979982 3366403 3237166 3235163 2714143 2148416 3175438 3704101 3081931 2763545 2863521 2807212 923958 236219 238732
glycine_13C2-15N 2129246 2134999 1888587 1777381 1621726 1764871 1537892 1290761 1506636 1486601 792754 1040285 1026727 755661 957716 1959134 1405002 1312180 1703523 752360 980925 1459766 1714913 798373 635698 2067012 1551994 998075 1392704 1335102 1288953 1171743 1478782 1872184 1223722 1606230 112917 N/F N/F
GMP 2452756 2333486 9646506 2024058 7274489 1635092 3929885 1231404 14080222 1350153 1759533 1044501 3333479 1225017 3389613 1184962 3640565 1705762 3142320 1813001 6443638 1144079 5648894 4892525 2813257 2130959 3530927 2536893 2770056 2421814 2740153 3357860 3345533 3381932 3224205 3211038 958975 244887 206751
GSH 1771967 153876267 168440535 195572893 82448459 266385136 61904761 151775926 277575238 13074530 125491104 147072633 121133567 471811660 231463902 21268355 63448 2556360 1586006 961443 34794126 1201868 11184321 25854834 3139384 1350367 2382952 2165619 1852330 2946498 176100 20999502 14578391 8873982 5804788 2482668 10237420 7960772 5436148 215040805 N/F 187824479 157895650 103744784 137522747 86625643 73877369 285680832 185197123 85123067 N/F 166727016 75584238 170821187 84348528 164048466 117234163 150171317 213374972 109365616 162610183 180681297 74755914 173923292 79227708 179861146 272720577 148980419 234109838 157861029 148608090 90107792 129491912 220034960 227995085 367554134 57356326 140514052 214775039
GSH_13C2-15N-Ellmans N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
GSH_Ellmans N/F N/F N/F N/F 21591 N/F N/F N/F 6381 N/F N/F N/F 15664 N/F 3941 N/F N/F N/F N/F 4804 N/F N/F N/F 15040 N/F N/F N/F N/F N/F N/F 4596 N/F N/F 12113 63940 70894 N/F N/F N/F
GSH-13C2_15N 210994 55897880 43910847 46939892 26054411 76459571 24976636 6006681 56380995 1582997 3358192 6292980 4923279 13519752 5787540 4084421 N/F N/F N/F N/F 2569920 N/F 1787408 4441226 N/F N/F N/F N/F N/F 822952 N/F 2203637 1526728 481465 129350 N/F 924497 710595 542882
GSSG 46442560 119780882 166958558 50358642 157117115 106161742 126044942 39548489 216284383 79605637 36318973 34913934 31425360 21399859 32017435 31537969 138478525 84444362 143739641 93984827 121053164 49495486 141430372 226830639 90710149 103921294 147770189 110362370 125536039 51993751 95660033 103795169 103814058 104480634 98966425 98909661 25878328 8544041 7326065
GSSG-13C4_15N2 41449359 12746099 10446197 33291977 15477151 17659637 14486969 24246825 9730953 34444535 27396686 34070163 28094446 29666907 27568299 38514251 54097414 50752534 45789017 51653441 34410310 47842246 15812149 16948638 37425226 46580863 45231562 34398519 41797345 39393258 44405372 34316127 34409450 33950798 32684965 32812138 9038424 3118208 2819527
GTP 874406 2078463 1738130 1289694 1731698 2008989 1981751 1267111 2698821 1592249 1012309 1105061 801471 1524187 966820 1289823 2123344 1430155 2447011 2182376 1294985 1004949 2344957 4466729 1482793 2673461 1705144 2961579 2973733 1658317 2419991 1706325 1961950 2012378 1842768 1764529 611163 104363 72825
guanidinoacetate 6973914 11446051 9686434 10020689 23006627 15061755 5008131 4227864 8789401 3542771 8384158 9873612 6485531 5529199 4678653 6255641 1545108 2017796 10401237 10964564 9360213 8905153 7596547 8491502 5763650 7661308 7943173 6671425 7239961 4939046 8669530 8165539 7844007 8137526 7666699 7620238 3363648 1281267 1251031
guanine 9424622 18050624 16617400 20910172 19831737 25893330 18885668 18617747 19929329 26956086 7023856 11323779 13375576 26145020 19133816 16350895 14103102 339482733 8417242 11555488 17453021 24849343 12785179 14401671 11889001 18091930 31530908 25928383 10466256 10150170 15893922 34142670 34494346 33443936 31921533 29933130 10153348 3752322 3849153
guanosine 12156533 14753920 22040502 10899336 11555314 15238229 13139863 8703423 25659262 13386917 5076013 8271955 12441456 11179637 12385111 6654072 15022964 17307426 9012245 10473224 50476284 13364867 14227043 32142704 9352226 15147514 15711305 14418001 14946036 12208080 14491396 13962307 14211452 14450934 14654063 13550697 4479172 1698080 1452772
HIAA 393028 588585 1163939 544001 650869 655543 521941 278215 998830 231761 234713 217988 514116 309867 485163 159615 N/F N/F N/F N/F N/F N/F 442705 1274752 N/F 17409 N/F N/F 268540 144946 19968 119375 79779 104897 36923 56786 19194 N/F 13602
histidine 152752327 217854242 328980588 219766094 316087345 277923500 292601806 188707377 345974481 210971040 215232843 192854466 164819577 214857400 233294949 178648439 367891224 321099872 268968063 197255656 262851380 136642137 399108552 372318390 331879749 279171085 348507277 311025208 389959458 201924336 303509018 253756689 266168033 259189429 250897116 237432232 120926338 48870762 53478289
histidine-13C6-15N3 1546128927 954424536 816867859 1159514228 905592102 893800855 1057869256 879789056 704815751 1097963468 600291757 754841456 816580645 758232021 653265283 1382329042 992942223 1225555761 630137639 928257551 773148956 1254583279 846485417 816063166 812429205 1137129435 845761839 979974521 1123229286 1365484327 888546453 839943174 947935605 928538355 857279056 863634968 403779867 150632753 165294846
HoCy_Ell N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
homocitrulline 2503274 5758615 4061106 2547532 3548558 2175429 5608482 3530758 2979937 2357503 2870221 2280133 4380906 7700545 2116676 1786561 5223247 3609417 11697330 7913127 2309629 1365153 4961249 7819534 4511039 5261682 5206750 5055255 5878411 2959250 3856884 4642372 4578030 4557682 3786833 3970762 1335361 380017 301673
homocysteic_acid N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
homocysteine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Homocysteine sulfinic acid 289160 114240 225396 87590 183831 160482 327630 188083 387097 305325 47737 187121 287945 85864 68290 126464 402092 375785 374111 356359 225042 147346 527528 1199292 270641 N/F 564203 384810 587081 149504 490262 738585 430331 446882 373734 498271 13689 N/F N/F
hydroxyproline_gammaALA 4042856 18511478 18145045 8220118 20400180 20872342 13642931 10464505 11474843 9886454 10029248 11403332 3906588 9560777 7086139 3412772 14621332 10268696 15497421 9688447 22247234 5919428 15561565 27538781 10865160 13445857 15236269 14754638 13212016 7791384 10421140 11785583 12330771 11949572 11614414 11594416 4875470 1604806 1609006
hypotaurine 948616 2332064 1786747 1344047 2652394 1295352 2245220 1603258 1200128 869450 1845644 1251905 387021 793924 512151 237525 985753 237701 N/F 259459 903362 N/F 1235447 2289430 429002 1077142 1307828 1707470 175601 412331 N/F 889094 1185475 873910 857105 945248 194040 N/F N/F
hypoxanthine 553103917 950599407 989121100 822985715 583320534 780005383 669314562 539867206 665207643 582317330 300150663 427198777 383456097 672420849 520894895 412274523 618061543 722796625 574157402 578976490 669947034 354627987 523604033 978355361 453181191 562875752 669777860 744884555 519675751 466270182 557328427 620622582 606648284 589014370 610869406 596897447 225971529 83230057 77160535
IMP 7393806 16374374 26866678 11001191 19481245 13743028 13294101 6602101 26221338 13514774 10559689 9068331 8102232 12579883 12127063 6076459 18439651 13740245 21093277 14245892 11818365 9177032 21102178 15985403 15994325 14498966 21582313 15298593 16622762 7539351 14668993 15071829 14505550 14007750 14038783 14336216 4255627 1299965 1267985
indolelactate N/F N/F N/F N/F N/F N/F N/F N/F 71922 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 115637 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
inosine 285809535 313175731 447582591 235960139 228125395 268867076 272236253 161583865 450784400 237698031 132055065 220338872 252135374 221085128 209129590 143858056 321947616 280998362 247099865 248669833 494648104 191927001 241044903 609417442 162863538 255180823 275111806 271142281 285792771 197132798 334622948 285707191 274354914 279882239 275233110 273583000 86505895 29786627 25657220
isocitrate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1778605 N/F N/F N/F N/F N/F N/F N/F N/F 498384 N/F N/F N/F N/F N/F N/F
isoleucine 16719886 58477303 73422545 46704266 82767409 75865157 48433881 33048649 81702229 53719406 29404741 33077013 21387828 43595692 37808651 26166083 97443900 64179731 79647399 49655420 66877182 30227571 85710183 130396242 51949684 62305848 67865354 66534326 73579415 40214838 59369755 57939536 59946605 60436183 61634805 59739995 19177026 6697952 5501245
Isoleucine-13C6-15N 465106893 449916791 393497098 407079697 421390749 380111711 421906087 302245672 379809476 391940735 257629477 323154209 260004631 254207365 247660850 428853194 425499097 405558414 388346701 368044168 319856354 412994386 337812391 341715968 323325992 392692023 330759718 354141193 410662671 390534282 397134384 365938557 375002598 356877376 372154055 355526102 142596526 46889798 46477215
Itaconic Acid 68115130 41913455 50829091 37303742 64688263 47701785 42663982 73342327 66916673 82647270 51001380 75278207 58440575 43323494 43899890 54652411 1764076 6923370 1401648 1750583 71584949 4351511 58443460 74329604 25556498 21998861 30924316 75355217 36679844 47556183 3353111 60012925 62048761 65784374 61402801 63519599 22321504 4044549 2900802
Kynurenic Acid 895735 692705 2826209 3209571 8467477 3057248 790717 1138574 1096164 995688 327339 774230 N/F 485098 970811 2715428 1172662 1773822 949674 988721 445427 1802643 698129 593235 1044674 1967695 5265728 596629 453030 282844 1085864 1636976 1709662 1672527 1677417 1388796 N/F N/F N/F
kynurenine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
lactic_acid 444356675 1130131733 1328290051 741384306 1108093024 1055938999 873785869 508295421 1390896563 777826600 552738660 600920339 492130641 633839138 711453562 427983382 1243738706 772214212 1769802380 915831881 1030650013 390029458 1240781162 1504144004 777269500 750766797 1156182355 800605582 884172184 442724064 1106113307 877522826 886189861 887581049 859097201 888350715 290845757 82079509 87540940
leucine 39392916 105605354 118672858 69557394 114344138 135069288 88374728 55099482 128927881 89081946 61187799 61601438 41334308 79926385 74075456 51204291 161261899 120247574 124102489 86819084 120571242 59659231 139356139 228293354 103554501 116340347 125855319 117284082 139023374 79087698 115972213 102213889 101531832 95788276 96419134 99141869 34740875 10901848 11534518
leucine-13C6-15N 523414592 386676339 385378432 347251720 350290957 375211005 385902547 305650594 357149472 416847564 262246161 356187604 283076501 293141621 276743810 422151804 357092904 366235353 337537112 388583711 365814805 370630742 338692214 386336041 281867143 381146042 307940303 333280843 365585077 392792660 339311179 325430892 330000211 352206556 337933521 361816496 139311746 45198122 52932542
lysine 55042982 127915690 129786798 106469171 123368744 120031251 109615396 80726591 153833280 103048315 67640927 76537984 72882119 118197603 80396100 57494924 118568149 120222768 140213335 110964477 137113327 58036098 136780842 218471716 101238639 123796053 106159525 121157152 119048809 87514673 139876875 120353372 116911630 117204336 107826171 107087786 45223347 21845793 19063297
lysine-13C6-15N2 199047033 167904426 155422288 181189680 179983830 162126987 182278023 129519647 141787391 169304537 117950871 136722476 124592648 133308922 131096529 180935581 153607397 172294223 151497086 163904765 161307933 155640433 139572256 151464116 122506452 155522691 143825499 141844446 152211882 168839249 146789074 163854874 157199705 159524921 147535389 142694667 61900554 29872953 25837958
malate 364650533 802582056 519836575 487527871 514909977 663137257 457940381 493346638 409317920 529802773 265834911 411860180 357994402 571294491 306369281 364910501 439350823 503992646 723645266 642526518 495670982 463884770 454816227 986395097 407300939 801939111 489577282 743722894 522174709 533612232 574679477 528659439 540905369 527607909 517198906 514438442 200593601 58760896 55590777
malonyl-CoA N/F N/F 104834 N/F 89825 N/F 124044 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
mannose N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
methionine 90402121 234812146 276815039 150259789 368610951 225324395 212226676 135049786 252964809 156617277 126853416 134679936 96625036 168831197 129374722 104571271 342193296 165596681 43122668 95242219 456490916 96136973 578599202 841500371 445524848 453619673 545930954 525068121 417373877 347293278 121099428 257216231 263716300 268303734 263668260 265081177 98898112 32299342 33997734
Methionine sulfoxide 8230681 10396263 11674039 17889666 23068150 11196288 10398553 7581542 11970951 8034100 3908003 5675637 3775883 5876267 6030665 6494677 196166205 226030302 274312622 181338100 28011773 170832327 60282146 101895496 88579218 142308412 92304795 52325182 308975248 50797794 354128578 91962886 98059896 101986246 96739145 96583459 31671347 9118790 9970158
methionine-13C5-15N N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
methylthioadenosine 4448396 6801951 9437398 4441262 7476812 5656486 6164944 5269287 7965416 4787722 3113069 3716332 3112129 3668083 6437553 5045971 13554644 7049008 18938929 11947067 7449645 6665802 9498642 11785659 7249114 12974082 7980689 9367016 12579500 8175406 9451242 7460703 8465574 8308097 8333877 8849077 2567377 674169 835588
myo-inositol 51312181 201247575 98540017 138415428 84617616 173737121 86136828 142019862 141935350 124705145 60929496 97066315 87856920 97205080 75413914 61964688 91023805 168915797 94254972 188906959 106972030 108265906 91021286 289765459 77995511 287907439 87652695 241954026 81935932 141792005 76930616 129028391 126870712 122945315 123954478 125614075 86490343 36502411 33630048
N-acetylcysteine N/F N/F 437688 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
N-acetylglutamate 2194895 262881 1166952 1263713 1142200 559882 767408 185966 2597669 287443 205518 178943 2814661 107546 380873 755118 742617 391154 789577 353735 212580 598396 655656 950425 584413 538418 1210043 548274 802734 510399 1280526 973531 1078812 871587 920980 626478 310314 N/F N/F
N-acetylglutamine 22972384 49089764 62472819 31045573 44158310 31928469 43856836 21630970 49541138 25358046 23256983 18433568 25407190 33758599 38753386 18336737 62556200 31724421 54944723 35603571 34983700 12524266 48556209 62738111 45312267 42908736 44602588 36686318 38619428 16900215 63147220 37652315 38429542 38564562 37563879 36749466 12024544 4279303 3805776
N-acetyllysine N/F 6158146 6547313 N/F 4673455 6630384 2902725 3279269 6032150 N/F N/F 1833137 N/F N/F N/F N/F 5209238 4754809 N/F 6523084 4747176 N/F 7476631 9659743 2317063 N/F 3922167 4679939 4418611 N/F N/F N/F N/F N/F 4471090 N/F N/F N/F N/F
N-acetylmethionine 1060359 2871561 3434602 1771309 2501136 2122825 2353973 1329264 2138282 1189820 947744 1150067 999811 1855342 1351302 769489 2858011 1264905 N/F N/F 3609719 215427 5073861 7177962 3689094 4514071 4094522 3927131 2874252 1798637 1019944 1966677 2096747 2258493 2109425 2097504 690544 N/F 84933
N-acetylornithine 152403 81678 215939 77777 423397 111254 288149 87417 N/F 299754 331082 92720 75189 54026 280654 275990 577037 335109 24055454 1041333 117936 3505321 223877 513868 165861 670256 202365 294135 311029 213661 11127674 1625098 2171521 2051678 2188744 1692578 1169429 N/F 352209
N-acetylphenylalanine 738822 668474 2243615 1512155 4868027 1432286 780353 732300 770446 850150 296029 194310 1176184 945049 650199 1574172 1134840 962241 1501156 3012971 818072 2529946 876484 911336 1286945 2048255 3325631 706037 1619405 888959 1551590 1662479 1761887 1409611 1482564 1699401 424574 150612 227991
NAD+ 97669658 244337055 338768315 167506914 289581256 277151346 242285186 135979700 384537713 207207432 137554280 136156823 93618062 167334900 166021143 105521867 258484479 169481490 286844172 213789200 308871431 126345385 254667437 382792631 178990256 236395856 253608750 242059674 251542575 18631144 237943424 206514675 205021087 216343778 208640596 198728172 59814799 18972768 16348524
NADH 3978807 10300005 9230751 8485560 11780758 N/F 553604 1243653 17732711 5133131 4750821 3054538 N/F 1694213 6888992 3360398 N/F N/F N/F N/F 871724 N/F 11172912 N/F N/F 1017246 55866 N/F 583625 9226587 N/F N/F N/F 161944 N/F N/F 1104388 259978 255939 62042696 85073806 46758498 81903900 49827310 65176927 56198164 64371173 59810265 73732308 60193554 63231228 80492302 80879685 73979036 64454901 96993899 74908337 78674687 80633650 68532923 47844970 66144554 44057791 73074017 42833056 62644261 85147943 45835323 38501300 46703247 56810455 78197188 27540981 88395475 12144477 61371362 N/F N/F N/F
NADP 4190977 9523448 11026593 5687493 6760839 10301182 9636552 4351355 13985219 6903268 4372401 5106270 3044419 5394255 4631093 2344420 7915624 941538 11908101 7811389 5333991 4571102 9110855 5953277 5319676 7248019 8484245 8809183 7853469 3597994 8504085 7138802 7180684 7554888 7605101 7067965 2247811 630367 568568 247998 15875 291571 508156 24133 N/F N/F N/F 63637 582746 180924 213442 N/F N/F 1209733 N/F 881253 29442 N/F N/F N/F 465579 N/F 109212 N/F 901740 30958 34365 411985 N/F 508193 N/F 1165542 524899 1677111 120245 355812 N/F N/F N/F
NADPH N/F 15510 788025 662106 6627544 N/F 15554 N/F 15250 184721 1031816 123654 N/F 15936 2581707 2973169 N/F N/F N/F N/F N/F N/F 13945 N/F N/F 15783 28617 N/F N/F 20979 N/F N/F N/F N/F N/F N/F 21919 13183 N/F 3856417 5599386 2690616 5234542 2890616 3818309 2979494 4125874 3296003 4572409 3322611 3519019 5152954 5388895 4662767 4276838 5944560 4877158 5583017 4806501 4107573 2717207 4196818 2820305 5241157 2106725 3965382 5044404 2921852 2021067 2800497 3621284 4696153 1406217 5435902 671411 3637529 N/F N/F N/F
niacinamide 333114934 388828406 502271250 317138753 238985048 506879159 255847638 367855564 492974664 387433919 180691544 321781778 550584007 428013490 217879535 201994823 250277974 188727296 275364707 355828313 255935684 198009180 475878812 1421102125 307344473 507806804 432851298 310114100 423017646 2346117053 441038606 514403055 583619673 596675084 610292097 631260112 152397781 41238801 43479310 69304 N/F 24494 59830 N/F N/F N/F N/F 18569 N/F N/F N/F N/F N/F N/F N/F N/F 5334 N/F 40463 15060 N/F N/F N/F N/F 463193 14330 N/F N/F N/F 281908 N/F N/F 11172 666668 N/F N/F N/F N/F N/F
Nicotinic Acid 1111225 142291 3351609 2476364 9842526 1703809 N/F N/F 2357312 N/F N/F N/F N/F N/F 1099858 2354416 3369127 8726742 1074639 670093 N/F 7794153 N/F 1356429 1903338 2341819 3597912 1333047 1618398 2095010 2095346 3020233 2288396 2500482 2521087 2356855 N/F N/F N/F
O-phosphoethanolamine_unc 53002597 131972512 174632946 87888043 144285862 143817559 125357004 75329122 204829228 110709140 76086537 78629990 57646300 91888258 85717023 54753526 137454311 97769210 177744982 115604882 128994242 65253514 133796056 194592133 92477993 120900199 140824609 137377863 135540478 77211261 131399177 111439777 117580097 115249913 114155472 116790195 35669549 10402093 11024041
ornithine 7428414 15433625 17576107 17533682 28180847 21765672 18621082 13277745 18404209 17179519 10450669 12514120 8013802 14320935 11629528 10340975 32412032 34480075 26671172 24835917 33511712 18856754 43710989 66061842 30766988 37408013 41514678 49362990 35735150 28485936 28790439 30522726 26837813 27510586 26515067 23485817 9598616 6457391 4893043
orotate 1923278 5776659 10029239 5954051 14761039 6560356 3988550 2612634 5177261 3381864 3732915 3810535 3601167 4925844 5176366 5037612 5674420 3776995 7290427 4711702 5948152 3205212 7498397 12470004 4647229 6496015 6951590 5037984 7337090 3904364 6924828 5462720 5715259 5548784 5791506 5264147 2098324 722062 637074
p-aminobenzoate 111797 452200 633026 651933 981455 430177 258413 286309 612768 363953 53565 144743 234260 328739 129079 94198 513605 10183435 701901 165386 460419 313537 540483 755874 445495 333116 693163 558635 506022 278958 474459 861266 880232 457418 481890 734432 375342 51813 42664
palmitate 512385197 652162470 885327443 613685057 529828047 1205123976 1589383156 288351296 1802876922 442891223 1169148785 1410259073 270502780 394294739 863590813 1773507597 1337361024 993840237 762063975 1573042163 1085693713 1543075919 585572889 1249783261 586103968 728733058 767899807 916160942 1001903016 495048113 890192804 814728590 760981657 768761052 742538378 742271210 272171790 166734116 96618541
Pantothenate 58034554 264305935 75633306 83983553 106340178 198784195 125552545 128987039 117080859 92891624 52426602 115213118 61092677 146264951 49450478 47797219 146362301 224802053 193715029 409532091 89590019 63238402 152060601 451872490 172871469 469619589 202611670 381244139 247045093 179344437 272186857 185917568 178967711 177733026 176335166 171218542 56236396 19412751 15754258
Phenylacetyl glutamine N/F N/F N/F N/F N/F 14119 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
phenylalanine 19203338 49845907 58515263 35520596 56088054 49840115 47283063 27982814 61131705 37026080 31907569 32891517 22822552 39568451 35665177 23377004 78506224 65220510 83178094 58447586 65455792 28432361 74217089 116450630 57512408 69002846 80519796 75584025 90944515 48209895 68987347 54955613 55070464 55089374 53672075 55177071 18961434 5990985 6054080
phenylalanine-13C9-15N 1277568684 1099513439 1051214923 1010058010 1084318353 1024770859 1057413458 765012413 1003479331 1088406645 652963623 851588893 725843569 709913191 665916362 1082606363 1047096731 997693770 989440124 998704495 901560197 961810162 940457638 1009153331 778484804 1031250657 888341301 942787269 1053828185 1035379398 979623368 908423463 950060205 951681311 936055542 939473358 342684923 103275976 121662574
phosphocholine 3669756238 13091125012 15409941587 8623455957 11153367694 11910273249 10990810818 6974508155 10700700162 8516019033 6904158603 7239312450 4759159947 10488233971 7360249913 4824287210 11373621599 8596500765 13581824209 10215921804 8476027755 3990975141 11613361450 17661611115 8179998381 11199380727 11736474439 11782919485 11860112405 7532227604 10305539205 10093848415 9977225886 9878809761 9701810113 9515810090 2701853408 778601662 677626396
phosphocreatine 16742327 13109340 11903735 15005147 17219794 9633630 23485263 12099845 42248870 13170589 9310818 12688383 19708362 7537635 17459386 14848474 17302871 25398464 29988409 25569864 10320447 11119177 9161239 17695412 12516291 19587381 23320804 18959173 24377121 7621457 27295304 17845738 17285663 16648096 16305302 15983979 5280291 1656500 1476586
phosphoenolpyruvate 9887855 18370006 17967703 8440108 10165035 13605311 12331737 9658848 22373187 13375291 3916043 7715476 6662298 8936773 5023683 6114885 8974187 11244232 10429658 13714835 5859899 5147178 20536092 44094379 7179263 19155535 10777885 16724998 15664803 11644358 11561400 11222703 13666556 13980496 11983343 12530010 964000 N/F 73170
phosphoethanolamine 33045284 74521911 103147006 52516697 85125661 83820332 72685346 45073840 119231568 67499863 46495190 47535246 37182020 53351375 51250805 34206742 78829942 56651052 99341539 65308883 72197465 38585310 77612574 108819944 54799827 67953134 81119498 77738094 76063528 45260856 75814745 66099015 67653060 69000177 65810153 70598214 22450814 7147952 6941337
phosphoserine 436491 1164215 3188275 537301 2255979 1506524 2262910 1185722 2358437 1276568 2499408 1782146 942197 1658136 1899151 1326400 2393082 951152 694752 301690 2364160 962765 2961455 2873089 1325706 975574 1993212 1296519 2024254 793247 2651800 1512351 1612616 1706322 1535618 1628959 373173 N/F N/F
Picolinate N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 126003 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Pipecolate 31609055 108194589 115661755 73677334 65889292 66130111 85015464 60537448 81601298 59301870 64119090 85558389 38607968 70881294 66350366 53833291 92085087 65970532 197415778 162281456 54701508 23743712 81661403 138757650 66390151 92875124 87662409 83157698 96074490 55979889 69525102 76464829 79473627 85619890 81621783 77740379 26142332 8043303 8371135
proline 261143135 928620421 763609091 668936956 1007024407 1000290439 498276212 390617856 743889820 601658601 330570387 476472536 251963005 520061268 320089321 285441901 1624597719 1308832834 1008176663 770847574 1258056415 698579808 1435267373 2725247259 961668273 1512271076 1402562817 1521283100 1503306437 988173334 1242480355 930879195 972344990 981068606 929976252 904295208 310210822 99983125 97925610
proline-13C5-15N 1740859645 1627904071 1516720508 1453626357 1659110606 1490967651 1513937599 1099067508 1471243299 1522684879 941135791 1178785636 1012960932 965858856 937015360 1533048504 1513107233 1362791804 1483761722 1413332519 1283887452 1398867773 1314150792 1441127457 1070236462 1477044238 1262598503 1327104036 1517924364 1441461211 1120908621 1313309597 1377687271 1380533686 1333485788 1302757436 475426747 154638308 156852563
propionylcarnitine 24142634 65408157 134590020 67208149 109860516 92212064 76384033 40231630 103297518 53305416 30167998 41677339 35477801 53675977 38961308 21727663 102045328 113548983 88940286 93946048 122462649 58898997 116471718 216401303 74742715 117254899 98286118 104898156 99166064 70155293 85218944 85048739 85600858 85505611 81746088 80250605 24548315 7436841 5835170
PRPP_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 3755 N/F N/F N/F N/F N/F N/F N/F
pseudouridine_unc 4791597 13540826 14209077 9601838 17887721 20146868 8095116 7508058 12175201 13215873 7595209 11697886 5427629 11681596 7396839 7726286 10470571 10686739 12971304 17110751 9983928 8594994 7810185 16310372 8323957 13761280 10946697 12664546 14738268 11267981 7333211 10527412 11123985 11226915 11018142 10785164 3903502 1221216 1201079
Pyridoxal 1642818 615705 2043135 911455 N/F 1074705 1278856 955591 722623 1626052 1015113 1259051 1363768 700857 1130987 712862 6164466 2741373 2383624 2548721 18134621 N/F 3236184 18053941 2503920 3581493 3184673 4399598 3525329 2544263 1693993 3365120 3779998 3987715 3820729 3532303 1215972 459946 443138
Pyridoxine N/F N/F N/F 2269669 3285603 367321 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 1556824 N/F N/F N/F N/F N/F N/F N/F N/F N/F 3095194 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
pyruvate 9044925 3749245 1889560 6679512 5440909 11016049 2468688 11834142 3366659 8458647 3491699 6578543 5793605 13719723 5330120 9265660 N/F N/F N/F N/F 971199 N/F 2992098 15057159 N/F 1111125 N/F 3712638 N/F 1790275 N/F 1419603 1412325 N/F 886643 857884 N/F N/F N/F
quinolinic_acid 99336 119109 285277 277737 485007 265238 243445 243660 220071 329028 233829 112335 144500 112486 175092 176446 794608 535944 213928 524221 132088 774356 247851 431979 362139 482746 689411 729202 922892 765055 403878 313365 367490 366280 297940 452513 134926 97700 71193
Riboflavin N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Ribose 1-phosphate_unc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 408914 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
Ribose_Ribulose 5-phosphate_3Me-Lys 1087934 2699769 4071072 1521409 1737898 3019760 2434848 1115807 4168257 1831358 1179286 1383857 1472413 1563433 1634574 870309 1412070 1701858 1564521 2563084 802830 1019436 1994603 3386106 1276043 2054736 2591085 2355157 1841640 989687 1717798 1867667 2060827 2059374 1991627 1870804 394245 104731 78717
S-Adenosyl-L-Homocysteine 6219841 10266568 12926000 5265496 7595911 8142187 7018338 4079782 17973193 5032983 3843942 4241914 4617940 5065789 4866631 3115053 10822884 7326411 6604953 6023947 10162025 3965429 9445414 15393518 6732757 9242461 11872798 11387708 12858351 6517023 7295530 7552645 7422109 8138915 7492857 7137366 2121166 627840 607404
S-Adenosyl-L-methionine 107535245 182343362 211846073 189886493 205147215 218214882 191428409 174760242 238060309 187897903 123029187 141292613 103003847 158492466 158091425 137275421 242207613 225076158 247233900 256159317 289503700 139905842 255550915 372973801 210029724 273945159 199775536 259362840 260975329 193846937 241831556 209885295 207419467 209128430 199153247 203948758 85520838 29046908 27336038
S-methylcysteine_unc N/F N/F N/F N/F N/F N/F N/F N/F 106911 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
saccharopine_unc 1352374 6510273 2933236 3897189 1449256 3154336 1372731 1480221 3197509 1334011 739059 1488261 1956198 3896649 481938 680618 959310 3764688 1815020 4070976 1145231 1314788 3629721 14798860 975826 2848386 1300827 3758903 1766216 2333504 4677186 3181393 2882666 2988111 2643531 2451625 543290 96820 112604
sarcosine_unc 312884443 198672454 280978008 234938841 301131734 231958882 260409514 153341427 675747210 151697192 138160449 147363092 368164043 153050686 155164074 144011624 249483932 179994161 250536494 224942744 238047337 154031427 283406240 314895538 204671427 197092623 301970713 239963653 236936120 145283098 292819816 259453953 259214827 247850066 252879401 245564300 94496107 31606205 29504399
Sedoheptulose-7-phosphate 2681599 9542467 6515462 4764599 5328069 8121387 5745759 5122517 8246713 6076374 3345875 3676238 3395699 5675156 4053560 4251645 4164916 4742598 5546348 6713336 3795344 2663035 3998117 15963717 2470864 5784307 3910361 6292330 4438741 3134357 5106895 5181155 5309527 5263009 5149144 4962342 1057981 270588 180331
serine 9985135 15866171 26439624 10818977 33355777 21094527 21470831 9282852 33127959 12047048 11778120 7729187 13765512 12479318 10808576 5545792 25248678 13131105 23427445 10750220 27875732 9067591 26221662 28638747 17534008 18234941 24946282 15391776 24552465 9532516 24673842 17299624 17758087 16976912 16631648 17288346 5213842 1658382 1741000
serine-13C3-15N 11536516 10829478 9055665 9956494 10792678 9806941 10191367 6803554 8890938 10013518 5370730 6621409 6371612 6519935 6069611 9078953 8587821 10174451 8542116 9292974 7832506 8203383 8040685 8278184 6198646 11413259 7230643 7918495 8755355 9362926 8637687 8757414 9148532 8695526 8282734 7931560 2282099 777642 643288
serotonin 881040 2726081 4455625 4006555 2939081 3308808 5640772 2128964 6148121 1970086 1373210 275144 2092082 3485701 2838395 640890 10434 N/F 14413 21452 16446 10699 1980436 5939134 13312 N/F 21763 24962 459000 81834 10845 44714 24054 17712 26946 12898 28231 49016 26675
sorbitol N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
succinate 13671927 35916105 92355177 29006839 76021565 41352293 56368522 13193203 83137834 23343354 32230500 24775250 23167393 19529446 37138631 7737483 67341212 25768273 83456179 27064690 70643520 14362499 65455510 24811276 47165617 26998434 68653148 34313284 59732962 19772996 56443083 42685133 43717552 43989083 42608641 44048656 11484267 3331865 3436287
succinyl-CoA 12477 297866 541998 331050 685428 853845 985649 221274 691886 548858 283734 213950 279306 371910 644784 336950 302957 229202 736790 434513 532633 174679 787703 373494 613931 259605 938211 251853 814699 204202 707180 N/F 703017 553471 460594 402592 113973 13263 14389
taurine 1000704369 886680460 1051017173 898905881 1024675977 898512495 974524418 1018242593 1585882035 1005099858 785255722 825135279 1143027624 854971886 808897102 769377447 1194691076 1073696093 1286263748 1128127697 1184480761 794877373 1163474804 1351324699 967937002 934032151 1340929755 1263791644 1192129900 738758636 1233358664 1267330635 1243920252 1226196967 1195537936 1171031523 554445537 210873309 205650134
thiamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
threonine 45655512 88009669 100867087 63721752 93882564 110257124 77922701 44265475 113163837 70170280 44082620 46519285 62329531 70191866 41185411 37827433 116290807 88041645 84845498 66668243 96987467 68962882 111249412 158726492 106465739 132226151 119956608 115415850 131334345 79164660 118954040 91920773 98406126 91583029 93806320 90469010 21400553 5681247 5906237
threonine-13C4-15N 131603331 95760172 86155699 104443675 89126328 88709410 96275811 72305485 78558686 101382609 55327891 69865369 67055193 66611243 54943865 112044333 93798935 101489752 74297796 96317401 69399150 104503496 83452634 86453873 70439956 104250642 79171334 82473516 95475694 104769198 86421059 89780308 87807483 91745102 87567014 84100360 26142633 6922326 7308259
thymidine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 81362 N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F 48900 N/F N/F N/F N/F
trans-urocanate 11423244 5806298 172046590 122222705 1041498775 72598684 65101145 24242283 36315213 N/F 10052726 7216419 28286640 5350553 40293932 87430589 277390135 91343283 15618724 9431080 30172845 236861231 75205028 21818268 27569127 141589775 162626966 21428898 20163190 28225415 26554412 99609449 106326447 107229178 98449384 101805370 32718563 11801353 11358999
tryptamine N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
tryptophan 27021626 84314994 113676523 70263016 114077664 115842185 80308667 52089401 117036029 80872083 54353154 61223900 32015075 64953195 59651034 46133268 121447923 82013541 69603256 70510153 87084298 38720737 127541413 197939303 67180845 95969034 104845643 102039606 112709457 77112340 73125097 79945474 80629311 81060468 77202882 76471321 28402450 9162915 8900114
tyrosine 34661516 91783080 107160692 55787456 101088084 93271430 85152891 52349025 111705833 61698248 65666226 64757450 48667003 76417488 52233315 34550482 171548023 117650446 116800698 76565339 120590754 51530617 130268344 187539971 128844754 147301251 127275662 114837073 169817310 84650503 102360100 93054571 95325615 97735011 96773265 92127713 35088903 11402176 11956015
tyrosine-13C9-15N 344115940 306743111 288869095 277199110 302356742 279896617 285682596 210404478 280506363 287940858 180622877 228497104 196477689 182163634 177375408 288960417 279831121 247150322 254389035 255382579 243929809 249577424 240002593 264644258 201926840 273447306 235322273 246573433 281137818 269544295 219213072 242814240 249888882 256242345 249456227 240101706 90202054 27964088 29734644
UDP 756639 2627963 4014841 892415 1907486 2902519 2345784 1457179 3446891 1820116 1015718 1634732 1549716 2056882 1349663 815691 1706919 5192073 2022954 2021117 2163414 612259 4551474 15102859 1275872 3619835 1442650 2215469 3043278 1958987 2571857 2171756 2536796 2554962 2245960 2534367 453488 96618 101305
UDP-GlcNAc N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F N/F
UDP-hexose 7656711 17723539 31917516 8136751 26971309 17185538 17516125 7640531 35886455 12082413 12279883 9116399 9743803 12840356 12001484 6039378 21115192 9529238 23222903 11888298 20731324 6231002 33262976 44312732 12765109 12517936 17707402 12133748 26382747 6325193 20203900 14927141 14943885 15283443 14630017 14748692 3272827 1084948 932057
UMP 1163391 1277140 5007944 1119633 4006725 1445198 2401169 735888 6620972 985254 1196725 768643 1826385 1193666 1214707 624420 2234526 1162649 1768419 1331482 3321282 954802 3031970 6872868 2004650 2124912 1780238 1593718 1711363 1800472 1519838 1986413 1972819 1971229 1920670 1959198 497095 140930 144753
uracil 7950272 23184979 23802325 15962771 17571140 20370979 15459822 11746768 13983407 13675689 7305678 10808375 5756372 14494051 12821765 9377510 13347945 11759099 18570012 14337169 15566547 7620842 14724667 26330667 9355349 13994843 16403889 16845989 12876493 10024605 14624632 13668796 14119966 14033632 15008436 13876993 4607025 N/F 565661
Ureidosuccinic_acid 807736 2831926 2012108 716891 1663875 1082300 1713088 1136017 838992 1073193 1458720 1393928 1249037 1851545 1356782 1150441 1135189 997340 2409216 1640807 1735982 738332 2087793 1921257 1471258 1927513 1501820 1308030 1455046 1524601 1301845 1384495 1399711 1237971 1232881 1269451 458543 41226 N/F
uric acid 25256774 43618974 66943382 42558781 70312248 54964387 50730620 33295309 47617790 39008281 23163717 19362811 23947693 35539706 35826536 32061064 1085207 146940 115495 N/F 21669796 821800 52235974 88172390 4429139 30199547 19595203 41521 40508781 21185325 1110768 29068125 28402389 28729553 26746821 27380803 8440344 2630706 2667586
uridine 958086 1027344 1605451 754106 914612 913033 881848 541450 1436865 769508 679291 998999 850804 784976 921673 574973 843432 876424 956550 797309 1020389 557833 1130649 1641331 500182 863490 850115 679429 1114861 617542 859716 891102 921690 833316 925832 859763 254459 65936 51653
UTP 1316791 3697495 2929512 2053299 3757650 4225598 3463442 1935708 3752600 3106356 2129662 2506186 1398673 2774827 2045125 2068596 3040437 2082644 3760695 3711991 2500615 1774998 3267386 6643271 2375148 4308653 3132252 4048620 3368836 2512350 3412653 2785309 3192714 2810905 2769577 3002368 852367 189170 173230
valine 37838427 100436569 121255248 59635856 145572459 143574634 91796162 54008877 152802465 86109982 63490060 54071312 27408929 56795122 60722133 44198416 176078767 86894069 174067060 108310942 121073522 60671581 165570825 238404014 96118286 121456937 152296833 124746268 163275867 82483014 132259341 111138459 105743892 121185341 116807754 100688302 25906544 11475698 10809371
valine-13C5-15N 233957611 202071670 197250983 175053075 205718826 191467287 193807895 144330129 190587051 192793134 125166143 152116572 133734457 119658170 116103595 200392455 195696294 174181506 186484192 184197246 166096221 180414400 168618169 186834506 140744035 196617023 167575581 168943294 192180882 193640164 179739521 171040770 175728203 180661412 174807714 168527489 60056079 17972665 19029618
xanthine 52875056 80198875 109286272 62793610 59120668 53508468 57848703 37896001 59607044 39391936 33423920 36258457 32544011 41928323 46137325 34614489 54427188 47590891 43712069 50865299 66856712 33981292 67499225 107857660 39775399 43647788 57908962 46873124 55663186 38265766 61080847 48849336 52816798 53178643 52054879 50814055 18987859 5966312 6169120
xanthosine_unc 191956 348209 687128 255553 293723 242440 222337 79501 315143 144404 210693 104095 145975 154646 214093 82570 303885 411598 409299 180038 474811 115577 458347 478482 143697 137767 248377 138524 255415 87510 304913 242900 263155 267913 254165 243237 61971 N/F 10862
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name standard name retention time quantified m/z PubChem KEGG HMDB Compound Formula
1-methylnicotinamide 1-methylnicotinamide 12.02 137.0709 457 C02918 HMDB0000699 C7H9N2O
2-aminobutyric_acid 2-aminobutyric acid 7.96 104.071 80283 C02356 HMDB0000452 C4H9NO2
2-hydroxybutyric_acid 2-hydroxybutyric acid 4.1 103.0401 11266 C05984 HMDB0000008 C4H8O3
2-hydroxyglutarate 2-hydroxyglutarate 10.2 147.0299 43 C02630 HMDB0059655 C5H8O5
2-oxoadipate_unc 2-oxoadipate 9.8 159.0299 71 C00322 HMDB0000225 C6H8O5
2-oxobutyric_acid_unc 2-oxobutyric acid 3.73 101.0244 58 C00109 HMDB0000005 C4H6O3
2,3-BPG_unc 2,3-BPG 12.7 264.952 186004 C01159 HMDB0001294 C3H8O10P2
3-hydroxybutyric_acid 3-hydroxybutyric acid 4.9 103.0401 HMDB0000011 C4H8O3
3-hydroxyisobutyric_acid 3-hydroxyisobutyric acid 5.5 103.0401 440873 C06001 HMDB0000023 C4H8O3
3-methyl-2-oxopentanoic_acid 3-methyl-2-oxopentanoic acid 2.49 129.0557 HMDB0000491 C6H10O3
3-phosphoglycerate 3-phosphoglycerate 11.26 184.9857 724 C00597 HMDB0000807 C3H7O7P
3-ureidopropionate 3-ureidopropionate 7.85 133.0608 111 C02642 HMDB0000026 C4H8N2O3
6-phosphogluconate 6-phosphogluconate 12.58 275.0174 91493 C00345 HMDB0001316 C6H13O10P
acetoacetate acetoacetate 4.23 101.0244 96 C00164 HMDB0000060 C4H6O3
Acetyl CoA Acetyl CoA 8.17 810.133 444493 C00024 HMDB0001206 C23H38N7O17P3S
acetylalanine acetylalanine 4.7 132.066 88064 NA HMDB0000766 C5H9NO3
acetylaspartate acetylaspartate 9.9 176.055 65065 C01042 HMDB0000812 C6H9NO5
acetylcarnitine acetylcarnitine 5.56 204.123 7045767 C02571 HMDB0000201 C9H17NO4
acetylglutamate acetylglutamate 9.93 190.071 HMDB0001138 C7H11NO5
acetylglycine acetylglycine 5.75 116.0348 10972 NA HMDB0000532 C4H7NO3
acetylserine acetylserine 6.56 146.0459 65249 NA HMDB0002931 C5H9NO4
adenine adenine 4.51 136.0618 190 C00147 HMDB0000034 C5H5N5
adenosine_unc adenosine 4.1 268.104 60961 C00212 HMDB0000050 C10H13N5O4
ADP ADP 10 426.0221 6022 C00008 HMDB0001341 C10H15N5O10P2
ADP-ribose_unc ADP-ribose 10.47 558.0644 33576 C00301 HMDB0001178 C15H23N5O14P2
AICAR AICAR 10.35 337.0555 65110 C04677 HMDB0001517 C9H15N4O8P
alanine alanine 9.02 90.055 5950 C00041 HMDB0000161 C3H7NO2
alanine-13C3-15N alanine-13C3-15N 9.02 94.0621 [13]C3H7[15]NO2
allantoin allantoin 8.27 157.0367 204 C01551 HMDB0000462 C4H6N4O3
alpha-keto-isovalerate alpha-keto-isovalerate 2.85 115.0401 49 C00141 HMDB0000019 C5H8O3
Alpha-Ketoglutarate Alpha-Ketoglutarate 13.17 145.0143 51 C00026 HMDB0000208 C5H6O5
Alpha-Lipoic Acid_unc Alpha-Lipoic Acid 2.8 205.0362 863 C00248 HMDB0000962 C8H14O2S2
amidoadipate aminoadipate 10.06 162.076 HMDB0302754 C6H11NO4
AMP AMP 9.3 346.0558 6083 C00020 HMDB0000045 C10H14N5O7P
anserine_unc anserine 8.61 241.1295 112072 C01262 HMDB0000194 C10H16N4O3
anthranilic_acid anthranilic acid 4 136.0404 227 C00108 HMDB0001123 C7H7NO2
arginine arginine 14.23 175.119 6322 C00062 HMDB0000517 C6H14N4O2
arginine-13C6-15N4 arginine-13C6-15N4 14.23 185.1273 [13]C6H14[15]N4O2
argininosuccinate_unc argininosuccinate 11.47 291.1299 16950 C03406 HMDB0000052 C10H18N4O6
ascorbate_unc ascorbate 9.56 175.0248 54670067 C01041 HMDB0000044 C6H8O6
asparagine asparagine 9.32 133.0608 6267 C00152 HMDB0000168 C4H8N2O3
aspartate aspartate 9.93 132.0302 5960 C00049 HMDB0000191 C4H7NO4
aspartate-13C6-15N4 aspartate-13C6-15N4 9.93 137.0407 [13]C4H7[15]NO4
asymmetric dimethylarginine (ADMA) asymmetric dimethylarginine (ADMA) 11.75 203.151 123831 C03626 HMDB0001539 C8H18N4O2
ATP ATP 10.85 505.9885 5957 C00002 HMDB0000538 C10H16N5O13P3
beta-alanine beta-alanine 9.45 90.055 239 C00099 HMDB0000056 C3H7NO2
betaine betaine 5.94 118.0863 247 C00719 HMDB0000043 C5H11NO2
biotin biotin 4.49 245.095 171548 C00120 HMDB0000030 C10H16N2O3S
Butyrylcarnitine Butyrylcarnitine 3.54 232.1543 439829 C02862 HMDB0002013 C11H21NO4
C5 Carnitines C5 Carnitines 3.26 246.17 C12H23NO4
cAMP_unc cAMP 5.24 330.0598 6076 C00575 HMDB0000058 C10H12N5O6P
carnitine carnitine 7.68 162.1125 10917 C00318 HMDB0000062 C7H15NO3
carnosine carnosine 9.44 227.1139 439224 C00386 HMDB0000033 C9H14N4O3
CDP CDP 11.84 402.0109 6132 C00112 HMDB0001546 C9H15N3O11P2
CDP-choline CDP-choline 10.01 490.1173 13804 C00307 HMDB0001413 C14H27N4O11P2
choline choline 9.04 104.107 305 C00114 HMDB0000097 C5H14NO
cis-aconitate cis-aconitate 12.15 173.0092 643757 C00417 HMDB0000072 C6H6O6
citrate citrate 12.2 191.0197 311 C00158 HMDB0000094 C6H8O7
citrulline citrulline 9.73 176.103 9750 C00327 HMDB0000904 C6H13N3O3
CMP CMP 10.6 322.0446 6131 C00055 HMDB0000095 C9H14N3O8P
CoA-Ellmans_unc CoA-Ellmans 10 963.0866
Coenzyme A Coenzyme A 8.9 768.1225 87642 C00010 HMDB0001423 C21H36N7O16P3S
creatine creatine 8.78 132.0768 586 C00300 HMDB0000064 C4H9N3O2
creatinine creatinine 4.56 114.0662 588 C00791 HMDB0000562 C4H7N3O
CTP CTP 13 481.9772 6176 C00063 HMDB0000082 C9H16N3O14P3
Cys_Ell Cys Ell 8.2 316.9912
Cys_Gly_Ell Cys Gly Ell 9 374.0126
cystathionine cystathionine 10.91 223.0747 439258 C02291 HMDB0000099 C7H14N2O4S
cysteic_acid cysteic acid 10.48 167.99722 25701 C00506 HMDB0002757 C3H7NO5S
cysteine_13C3_15N1 cysteine 3.8 122.02703 5862 C00097 HMDB0000574 C3H7NO2S
cysteine_unc cysteine 13C3 15N1 3.8 126.03413 [13]C3H7[15]NO2S
cysteine-glycine cysteine-glycine 6.6 179.048 439498 C01419 HMDB0000078 C5H10N2O3S
cystine cystine 10.4 241.0311 67678 C00491 HMDB0000192 C6H12N2O4S2
cystine-13C6-15N2 cystine-13C6-15N2 10.4 249.04532 [13]C6H12[15]N2O4S2
cytidine cytidine 6.4 244.0928 6253 C00475 HMDB0000089 C9H13N3O5
cytosine_unc cytosine 5.88 112.0505 597 C00380 HMDB0000630 C4H5N3O
dATP dATP 10.25 492.0081 15993 C00131 HMDB0001532 C10H16N5O12P3
dCTP dCTP 11.47 465.98232 65091 C00458 HMDB0000998 C9H16N3O13P3
dCytidine dCytidine 5.15 228.098 13711 C00881 HMDB0000014 C9H13N3O4
dihydroorotate_unc dihydroorotate 7.33 159.04 648 C00337 HMDB0000528 C5H6N2O4
dihydroxyacetone_phosphate dihydroxyacetone phosphate 10.44 168.9908 668 C00111 HMDB0001473 C3H7O6P
dimethylglicine dimethylglicine 6.9 104.071 673 C01026 HMDB0000092 C4H9NO2
dTMP dTMP 8.54 321.0493 9700 C00364 HMDB0001227 C10H15N2O8P
dTTP dTTP 11.4 480.982 64968 C00459 HMDB0001342 C10H17N2O14P3
dUMP dUMP 9.64 307.0337 65063 C00365 HMDB0001409 C9H13N2O8P
erythrose_4-phosphate_unc erythrose 4-phosphate 11.35 199.0013 122357 C00279 HMDB0001321 C4H9O7P
F6P_G1P_unc F6P/G1P 10.6 259.0224 65533 C00103 HMDB0001586 C6H13O9P
FAD FAD 7.14 784.1499 643975 C00016 HMDB0001248 C27H33N9O15P2
folic_acid folic acid 11.4 442.147 6037 C00504 HMDB0000121 C19H19N7O6
formyl_methionine formyl methionine 3.3 176.0387 439750 C03145 HMDB0001015 C6H11NO3S
fructose fructose 7.86 179.05611 439709 C02336 HMDB0000660 C6H12O6
Fructose 1,6-bisphosphate Fructose 1,6-bisphosphate 12.12 341.0033 10267 C05378 HMDB0001058 C6H14O12P2
fumarate fumarate 10.64 115.0037 444972 C00122 HMDB0000134 C4H4O4
gamma-aminobutyric_acid gamma-aminobutyric acid 9.43 104.071 223130 C00334 HMDB0000112 C4H9NO2
gamma-glutamyl-alanine gamma-glutamyl-alanine 9.53 219.098 HMDB0036301 C8H15N3O4
GAR GAR 11.21 285.0493 5459918 C03838 HMDB0002022 C7H15N2O8P
GDP GDP 12.4 442.017 8977 C00035 HMDB0001201 C10H15N5O11P2
glucose glucose 9.04 179.0561 5793 C00221 HMDB0000122 C6H12O6
Glucose 6-phosphate Glucose 6-phosphate 11.28 259.0224 5958 C00092 HMDB0001401 C6H13O9P
glutamate glutamate 9.78 146.0459 33032 C00025 HMDB0000148 C5H9NO4
glutamate-13C5,15N glutamate-13C5,15N 9.78 152.0597 [13]C5H9[15]NO4
glutamine glutamine 9.15 147.0764 5961 C00064 HMDB0000641 C5H10N2O3
GSH glutathione 9.59 308.0911 HMDB0000125 C10H17N3O6S
glyceraldehyde_3-phosphate glyceraldehyde 3-phosphate 11.35 168.9908 729 C00118 HMDB0001112 C3H7O6P
glycerate glycerate 7.46 105.0193 439194 C00258 HMDB0000139 C3H6O4
Glycerol 3-Phosphate Glycerol 3-Phosphate 9.86 173.021 439162 C00093 HMDB0000126 C3H9O6P
Glycerophosphocholine Glycerophosphocholine 8.75 258.1101 71920 C00670 HMDB0000086 C8H20NO6P
glycine glycine 9.74 76.0393 750 C00037 HMDB0000123 C2H5NO2
glycine_13C2-15N glycine 13C2-15N 9.7 79.043 [13]C2H5[15]NO2
GMP GMP 11.21 362.0507 6804 C00144 HMDB0001397 C10H14N5O8P
GSH_13C2-15N-Ellmans GSH 13C2-15N-Ellmans 10 506.058 [13]C2C15H21[15]N1N3O10S2
GSH_Ellmans GSH Ellmans 10 503.0552 C17H21N4O10S2
GSH-13C2_15N GSH-13C2 15N 9.6 509.08093 [13]C2C8H17[15]N1N2O6S
GSSG-13C4_15N2 GSSG-13C4 15N2 11.9 619.16673 [13]C4C16H32[15]N2N4O12S2
GTP GTP 12.93 521.9834 6830 C00044 HMDB0001273 C10H16N5O14P3
guanidinoacetate guanidinoacetate 9.6 118.0611 763 C00581 HMDB0000128 C3H7N3O2
guanine guanine 6.9 152.0567 764 C00242 HMDB0000132 C5H5N5O
guanosine guanosine 7.23 284.0989 6802 C00387 HMDB0000133 C10H13N5O5
HIAA HIAA 8.44 192.06552 1826 C05635 HMDB0000763 C10H9NO3
histidine histidine 8.94 156.0768 6274 C00135 HMDB0000177 C6H9N3O2
histidine-13C6-15N3 histidine-13C6-15N3 8.94 165.088 [13]C6H9[15]N3O2
homocitrulline homocitrulline 9.4 190.119 65072 C02427 HMDB0000679 C7H15N3O3
homocysteic_acid homocysteic acid 12.72 182.01287 177491 C16511 HMDB0002205 C4H9NO5S
homocysteine homocysteine 7.45 136.0427 91552 C00155 HMDB0000742 C4H9NO2S
Homocysteine sulfinic acid Homocysteine sulfinic acid 9.86 166.01795 161712 NA HMDB0006462 C4H9NO4S
hydroxyproline_gammaALA hydroxyproline gammaALA 8.9 130.05097 5810 C01157 HMDB0000725 C5H9NO3
hypotaurine hypotaurine 9.12 110.027 107812 C00519 HMDB0000965 C2H7NO2S
hypoxanthine hypoxanthine 5.19 137.0458 790 C00262 HMDB0000157 C5H4N4O
IMP IMP 10.43 349.054 8582 C00130 HMDB0000175 C10H13N4O8P
indolelactate indolelactate 3.85 206.081 676157 C02043 HMDB0000671 C11H11NO3
inosine inosine 6.05 269.0881 6021 C00294 HMDB0000195 C10H12N4O5
isocitrate_unc isocitrate 14.13 191.01973 1198 C00311 HMDB0000193 C6H8O7
isoleucine isoleucine 5.88 132.1019 6306 C00407 HMDB0000172 C6H13NO2
Isoleucine-13C6-15N Isoleucine-13C6-15N 5.88 139.1191 [13]C6H13[15]NO2
Itaconic Acid Itaconic Acid 10.1 129.0193 811 C00490 HMDB0002092 C5H6O4
Kynurenic Acid Kynurenic Acid 3.2 190.0499 3845 C01717 HMDB0000715 C10H7NO3
kynurenine kynurenine 5.26 209.0921 161166 C00328 HMDB0000684 C10H12N2O3
lactic_acid lactic acid 5.46 89.0244 107689 C00186 HMDB0000190 C3H6O3
leucine leucine 5.48 132.1019 6106 C00123 HMDB0000687 C6H13NO2
leucine-13C6-15N leucine-13C6-15N 5.48 139.1191 [13]C6H13[15]NO2
lysine lysine 13.89 147.1128 5962 C00047 HMDB0000182 C6H14N2O2
lysine-13C6-15N2 lysine-13C6-15N2 13.89 155.127 [13]C6H14[15]N2O2
malate malate 10.81 133.0143 525 C03668 HMDB0000744 C4H6O5
malonyl-CoA malonyl-CoA 10.77 854.12288 10663 C03188 HMDB0001175 C24H38N7O19P3S
mannose mannose 8.4 179.056 18950 C00936 HMDB0000169 C6H12O6
methionine methionine 6.12 150.0583 6137 C00073 HMDB0000696 C5H11NO2S
Methionine sulfoxide Methionine sulfoxide 7.98 166.0531 158980 C02989 HMDB0002005 C5H11NO3S
methionine-13C5-15N methionine-13C5-15N 6.1 156.0721 [13]C5H11[15]NO2S
methylthioadenosine methylthioadenosine 2.72 298.0968 439176 C00170 HMDB0001173 C11H15N5O3S
myo-inositol myo-inositol 10.8 179.056 C00137 HMDB0000211 C6H12O6
N-acetylcysteine N-acetylcysteine 4.3 162.0231 12035 C06809 HMDB0001890 C5H9NO3S
N-acetylglutamate N-acetylglutamate 9.93 190.071 HMDB0001138 C7H11NO5
N-acetylglutamine N-acetylglutamine 6.29 189.087 182230 NA HMDB0006029 C7H12N2O4
N-acetyllysine N-acetyllysine 7.58 189.12337 92832 C02727 HMDB0000206 C8H16N2O3
N-acetylmethionine N-acetylmethionine 3 192.0689 6180 C02712 HMDB0011745 C7H13NO3S
N-acetylornithine N-acetylornithine 9.65 175.1077 439232 C00437 HMDB0003357 C7H14N2O3
N-acetylphenylalanine N-acetylphenylalanine 2.34 208.0968 74839 C03519 HMDB0000512 C11H13NO3
NAD+ NAD+ 9.34 664.1164 5893 C00003 HMDB0000902 C21H27N7O14P2
NADH NADH 8.85 666.13205 HMDB0001487 C21H29N7O14P2
NADP NADP 11.14 744.0827 5886 C00006 HMDB0000217 C21H29N7O17P3
NADPH NADPH 11.44 746.0984 HMDB0000221 C21H30N7O17P3
niacinamide niacinamide 3.03 123.0553 936 C00153 HMDB0001406 C6H6N2O
Nicotinic Acid Nicotinic Acid 4.2 124.0393 938 C00253 HMDB0001488 C6H5NO2
O-phosphoethanolamine_unc O-phosphoethanolamine 10.67 140.012 1015 C00346 HMDB0000224 C2H8NO4P
ornithine ornithine 12.58 133.0972 6262 C00077 HMDB0000214 C5H12N2O2
orotate orotate 6.1 155.0098 967 C00295 HMDB0000226 C5H4N2O4
GSSG oxidized glutathione 11.95 613.1592 65359 C00127 HMDB0003337 C20H32N6O12S2
p-aminobenzoate p-aminobenzoate 6.29 136.04 978 C00568 HMDB0001392 C7H7NO2
palmitate palmitate 2.05 255.233 985 C00249 HMDB0000220 C16H32O2
Pantothenate Pantothenate 5.3 220.118 6613 C00864 HMDB0000210 C9H17NO5
Phenylacetyl glutamine Phenylacetyl glutamine 3 265.1183 92258 C04148 HMDB0006344 C13H16N2O4
phenylalanine phenylalanine 4.7 164.0717 6140 C00079 HMDB0000159 C9H11NO2
phenylalanine-13C9-15N phenylalanine-13C9-15N 4.7 176.1135 [13]C9H11[15]NO2
phosphocholine phosphocholine 10.17 184.0733 1014 C00588 HMDB0001565 C5H14NO4P
phosphocreatine phosphocreatine 9.85 212.0431 587 C02305 HMDB0001511 C4H10N3O5P
phosphoenolpyruvate phosphoenolpyruvate 11.8 166.9751 1005 C00074 HMDB0000263 C3H5O6P
phosphoserine phosphoserine 11.28 184.0017 68841 C01005 HMDB0000272 C3H8NO6P
Picolinate Picolinate 4.36 124.039 1018 C10164 HMDB0002243 C6H4NO2
Pipecolate Pipecolate 6.8 130.0863 849 C00408 HMDB0000070 C6H11NO2
proline proline 7.23 116.0706 145742 C00148 HMDB0000162 C5H9NO2
proline-13C5-15N proline-13C5-15N 7.28 122.0844 [13]C5H9[15]NO2
propionylcarnitine propionylcarnitine 4.74 218.1387 107738 C03017 HMDB0000824 C10H19NO4
PRPP_unc PRPP 13.21 388.9445 7339 C00119 HMDB0000280 C5H13O14P3
pseudouridine_unc pseudouridine 6.91 243.0623 15047 C02067 HMDB0000767 C9H12N2O6
Pyridoxal Pyridoxal 3.76 168.065 1050 C00250 HMDB0001545 C8H9NO3
Pyridoxine Pyridoxine 3.64 170.081 1054 C00314 HMDB0000239 C8H11NO3
pyruvate pyruvate 4.3 87.0088 1060 C00022 HMDB0000243 C3H4O3
quinolinic_acid quinolinic acid 10.38 166.01458 1066 C03722 HMDB0000232 C7H5NO4
Riboflavin Riboflavin 3.49 377.116 493570 C00255 HMDB0000244 C17H20N4O6
Ribose 1-phosphate_unc Ribose 1-phosphate 10.37 229.0119 439236 C00620 HMDB0001489 C5H11O8P
Ribose_Ribulose 5-phosphate_3Me-Lys Ribose/Ribulose 5-phosphate/3Me-Lys 10.54 229.0119 440101 C00117 HMDB0001548 C5H11O8P
S-Adenosyl-L-Homocysteine S-Adenosyl-L-Homocysteine 7.8 385.1289 439155 C00021 HMDB0000939 C14H20N6O5S
S-Adenosyl-L-methionine S-Adenosyl-L-methionine 9.94 399.1445 34756 C00019 HMDB0001185 C15H22N6O5S
S-methylcysteine_unc S-methylcysteine 6.69 136.0427 24417 C22040 HMDB0002108 C4H9NO2S
saccharopine_unc saccharopine 10.54 277.1394 160556 C00449 HMDB0000279 C11H20N2O6
sarcosine_unc sarcosine 8.48 90.055 1088 C00213 HMDB0000271 C3H7NO2
Sedoheptulose-7-phosphate Sedoheptulose-7-phosphate 11.04 289.033 92042786 C05382 HMDB0001068 C7H15O10P
serine serine 9.59 106.0499 5951 C00065 HMDB0000187 C3H7NO3
serine-13C3-15N serine-13C3-15N 9.59 110.057 [13]C3H7[15]NO3
serotonin serotonin 14.04 177.10224 5202 C00780 HMDB0000259 C10H12N2O
sorbitol sorbitol 8.2 181.0718 5780 C00794 HMDB0000247 C6H14O6
succinate succinate 10.19 117.0193 1110 C00042 HMDB0000254 C4H6O4
succinyl-CoA succinyl-CoA 10.34 868.1385 439161 C00091 HMDB0001022 C7H13NO3S
taurine taurine 9.26 124.0074 1123 C00245 HMDB0000251 C2H7NO3S
thiamine thiamine 6.64 263.0972 1130 C00378 HMDB0000235 C12H16N4OS
threonine threonine 8.61 120.0655 6288 C00188 HMDB0000167 C4H9NO3
threonine-13C4-15N threonine-13C4-15N 8.61 125.076 [13]C4H9[15]NO3
thymidine thymidine 3.06 241.08299 5789 C00214 HMDB0000273 C10H14N2O5
trans-urocanate trans-urocanate 6.53 139.05 1178 NA HMDB0062562 C6H6N2O2
tryptamine tryptamine 11.4 161.10732 1150 C00398 HMDB0000303 C10H12N2
tryptophan tryptophan 6.16 205.0972 6305 C00078 HMDB0000929 C11H12N2O2
tyrosine tyrosine 7.58 182.0812 6057 C00082 HMDB0000158 C9H11NO3
tyrosine-13C9-15N tyrosine-13C9-15N 7.58 192.1084 [13]C9H11[15]NO3
UDP UDP 11.09 402.99492 6031 C00015 HMDB0000295 C9H14N2O12P2
UDP-GlcNAc UDP-GlcNAc 10.1 608.0888 445675 C00043 HMDB0000290 C17H27N3O17P2
UDP-hexose UDP-hexose 11.08 565.0478 C15H24N2O17P2
UMP UMP 10.15 323.0286 6030 C00105 HMDB0000288 C9H13N2O9P
uracil uracil 4.15 111.02 1174 C00106 HMDB0000300 C4H4N2O2
Ureidosuccinic_acid Ureidosuccinic acid 11.24 175.036 93072 C00438 HMDB0000828 C5H8N2O5
uric acid uric acid 7.97 167.0211 1175 C00366 HMDB0000289 C5H4N4O3
uridine uridine 4.81 243.0623 6029 C00299 HMDB0000296 C9H12N2O6
UTP UTP 12.13 482.9613 6133 C00075 HMDB0000285 C9H15N2O15P3
valine valine 7 118.0863 6287 C00183 HMDB0000883 C5H11NO2
valine-13C5-15N valine-13C5-15N 7.01 124.1001 [13]C5H11[15]NO2
xanthine xanthine 7.15 151.0262 1188 C00385 HMDB0000292 C5H4N4O2
xanthosine_unc xanthosine 7.8 283.0684 64959 C01762 HMDB0000299 C10H12N4O6
HoCy_Ell
phosphoethanolamine O-phosphoethanolamine 10.67 140.012 1015 C00346 HMDB0000224 C2H8NO4P
METABOLITES_END
#END