#METABOLOMICS WORKBENCH ngrayson_20240112_105546 DATATRACK_ID:4568 STUDY_ID:ST003178 ANALYSIS_ID:AN005218 PROJECT_ID:PR001977 VERSION 1 CREATED_ON April 23, 2024, 11:25 am #PROJECT PR:PROJECT_TITLE Deep phenotyping of Post-infectious Myalgic Encephalomyelitis/Chronic Fatigue PR:PROJECT_TITLE Syndrome PR:PROJECT_SUMMARY Myalgic encephalomyelitis/chronic fatigue syndrome (ME/CFS) is a disabling PR:PROJECT_SUMMARY disorder that may occur following an infection, yet the clinical phenotype is PR:PROJECT_SUMMARY poorly defined, the pathophysiology is unknown, and no disease-modifying PR:PROJECT_SUMMARY treatments are available. We used rigorous criteria to recruit a cohort of PR:PROJECT_SUMMARY post-infectious ME/CFS (PI-ME/CFS) volunteers (n=17) with matched healthy PR:PROJECT_SUMMARY controls (n=21) to conduct deep clinical and biological phenotyping using an PR:PROJECT_SUMMARY extensive battery of tests. Among the many physical and cognitive complaints, PR:PROJECT_SUMMARY one defining feature of PI-ME/CFS was an alteration of effort preference, rather PR:PROJECT_SUMMARY than physical or central fatigue, due to dysfunction of integrative brain PR:PROJECT_SUMMARY regions potentially associated with central catechol pathway dysregulation, with PR:PROJECT_SUMMARY consequences on autonomic functioning and physical deconditioning. Immune PR:PROJECT_SUMMARY profiling suggested chronic antigenic stimulation with increase in naïve and PR:PROJECT_SUMMARY decrease in switched memory B-cells. Alterations in gene expression profiles of PR:PROJECT_SUMMARY peripheral blood mononuclear cells and metabolic pathways were consistent with PR:PROJECT_SUMMARY cellular phenotypic studies and demonstrated differences according to sex. PR:PROJECT_SUMMARY Together these clinical abnormalities and biomarker differences provide unique PR:PROJECT_SUMMARY insight into the underlying pathophysiology of PI-ME/CFS, which may guide future PR:PROJECT_SUMMARY intervention. PR:INSTITUTE National Institutes of Health PR:DEPARTMENT NINDS PR:LABORATORY National Institute of Neurological Disorders and Stroke PR:LAST_NAME Nath PR:FIRST_NAME Avindra PR:ADDRESS 10 Center Drive, Bethesda, MD 20892 PR:EMAIL Avindra.nath@nih.gov PR:PHONE 301.496.1561 #STUDY ST:STUDY_TITLE Post-Infectious MECFS at the NIH ST:STUDY_SUMMARY In 2016, the National Institutes of Health (NIH) launched an initiative to study ST:STUDY_SUMMARY ME/CFS. The NIH Division of Intramural Research developed an exploratory ST:STUDY_SUMMARY clinical research program to perform deep phenotyping on a cohort of PI-ME/CFS ST:STUDY_SUMMARY volunteers and healthy volunteers (HV) as controls. Prior to the SARS-CoV-2 ST:STUDY_SUMMARY pandemic, this study recruited a cohort of well-characterized PI-ME/CFS patients ST:STUDY_SUMMARY and applied modern broad and deep scientific measures to describe their ST:STUDY_SUMMARY biophenotype compared to HVs. The aim was to identify relevant group differences ST:STUDY_SUMMARY that could generate new hypotheses about the pathogenesis of PI-ME/CFS and ST:STUDY_SUMMARY provide direction for future research. Over 75 scientists and clinicians across ST:STUDY_SUMMARY 15 of the 27 institutes that comprise the NIH contributed to this ST:STUDY_SUMMARY multi-disciplinary work. Importantly, we developed rigorous inclusion criteria ST:STUDY_SUMMARY which comprised detailed medical and psychological evaluations to minimize ST:STUDY_SUMMARY diagnostic misattribution. A relatively homogenous population was recruited in ST:STUDY_SUMMARY whom symptoms were initiated after infection. This study aimed to investigate ST:STUDY_SUMMARY the underlying pathophysiological mechanisms. The volunteers underwent a ST:STUDY_SUMMARY multi-dimensional evaluation that included a wide range of physiological ST:STUDY_SUMMARY measures, physical and cognitive performance testing, and biochemical, ST:STUDY_SUMMARY microbiological, and immunological assays of blood, cerebrospinal fluid, muscle, ST:STUDY_SUMMARY and stool. Novel measurement techniques were developed to query issues such as ST:STUDY_SUMMARY physical capacity, effort preference, and deconditioning that may confound the ST:STUDY_SUMMARY results. Multi-omic measurements of gene expression, proteins, metabolites, and ST:STUDY_SUMMARY lipids were performed in parallel on collected samples. ST:INSTITUTE National Institutes of Health ST:LAST_NAME Nath ST:FIRST_NAME Avindra ST:ADDRESS 10 Center Drive, Bethesda, MD 20892 ST:EMAIL Avindra.nath@nih.gov ST:PHONE 3014961561 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - NINR-00417 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=41; BMI=24; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00418 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=34; BMI=23.6; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00419 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=55; BMI=24.2; ETHNICITY=Non-hispanic; RACE=Multi_racial SUBJECT_SAMPLE_FACTORS - NINR-00420 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=54; BMI=26.3; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00421 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=53; BMI=30.6; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00422 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=24; BMI=22.3; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00423 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=19; BMI=27.9; ETHNICITY=Non-hispanic; RACE=Multi_racial SUBJECT_SAMPLE_FACTORS - NINR-00424 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=54; BMI=22.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00425 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=21; BMI=22.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00426 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=56; BMI=22.8; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00427 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=35; BMI=24.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00428 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=0.5; AGE=47; BMI=24.7; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00429 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=0.85; AGE=56; BMI=26; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00430 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=0.8; AGE=46; BMI=32.5; ETHNICITY=Hispanic; RACE=Multi_racial SUBJECT_SAMPLE_FACTORS - NINR-00431 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=55; BMI=34.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00432 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=53; BMI=26.2; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00433 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=0.5; AGE=24; BMI=22.5; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00434 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=1.0; AGE=39; BMI=28.7; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00435 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=0.7; AGE=36; BMI=24.1; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00436 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M SAMPLE_AMOUNT=0.5; AGE=26; BMI=25; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00437 Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F SAMPLE_AMOUNT=1.0; AGE=59; BMI=25.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00438 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=22; BMI=19.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00439 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=48; BMI=25.7; ETHNICITY=Non-hispanic; RACE=Asian SUBJECT_SAMPLE_FACTORS - NINR-00440 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=36; BMI=37.5; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00441 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=45; BMI=28.4; ETHNICITY=Hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00442 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=22; BMI=19.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00443 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=52; BMI=33.4; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00444 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=60; BMI=28.7; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00445 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=0.75; AGE=59; BMI=24.9; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00446 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=24; BMI=26.8; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00447 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=43; BMI=20.2; ETHNICITY=Non-hispanic; RACE=Asian SUBJECT_SAMPLE_FACTORS - NINR-00448 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=0.7; AGE=19; BMI=22; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00449 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=36; BMI=31.8; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00450 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=26; BMI=19.6; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00451 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=0.5; AGE=43; BMI=30.5; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00452 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=0.3; AGE=60; BMI=26; ETHNICITY=Hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00453 Sample source:CSF | MECFS_STATUS:MECFS | SEX:F SAMPLE_AMOUNT=1.0; AGE=19; BMI=22.1; ETHNICITY=Non-hispanic; RACE=White SUBJECT_SAMPLE_FACTORS - NINR-00454 Sample source:CSF | MECFS_STATUS:MECFS | SEX:M SAMPLE_AMOUNT=1.0; AGE=29; BMI=24.6; ETHNICITY=Non-hispanic; RACE=White #COLLECTION CO:COLLECTION_SUMMARY Metabolomics on cerebrospinal fluid samples was performed using Metabolon’s CO:COLLECTION_SUMMARY Ultrahigh Performance Liquid Chromatography-Tandem Mass Spectroscopy CO:COLLECTION_SUMMARY (UPLC-MS/MS). Samples were prepared using the automated MicroLab STAR® system CO:COLLECTION_SUMMARY from Hamilton Company. Several recovery standards were added prior to the first CO:COLLECTION_SUMMARY step in the extraction process for QC purposes. To remove protein, dissociate CO:COLLECTION_SUMMARY small molecules were bound to protein or trapped in the precipitated protein CO:COLLECTION_SUMMARY matrix, and to recover chemically diverse metabolites, proteins were CO:COLLECTION_SUMMARY precipitated with methanol under vigorous shaking for two minutes (Glen Mills CO:COLLECTION_SUMMARY GenoGrinder 2000) followed by centrifugation. The resulting extract was divided CO:COLLECTION_SUMMARY into five fractions: two for analysis by two separate reverse phase CO:COLLECTION_SUMMARY (RP)/UPLC-MS/MS methods with positive ion mode electrospray ionization (ESI), CO:COLLECTION_SUMMARY one for analysis by RP/UPLC-MS/MS with negative ion mode ESI, one for analysis CO:COLLECTION_SUMMARY by HILIC/UPLC-MS/MS with negative ion mode ESI, and one sample was reserved for CO:COLLECTION_SUMMARY backup. Samples were placed briefly on a TurboVap® (Zymark) to remove the CO:COLLECTION_SUMMARY organic solvent. The sample extracts were stored overnight under nitrogen before CO:COLLECTION_SUMMARY preparation for analysis. CO:SAMPLE_TYPE Cerebrospinal fluid #TREATMENT TR:TREATMENT_SUMMARY No treatment #SAMPLEPREP SP:SAMPLEPREP_SUMMARY All methods utilized a Waters ACQUITY ultra-performance liquid chromatography SP:SAMPLEPREP_SUMMARY (UPLC) and a Thermo Scientific Q-Exactive high resolution/accurate mass SP:SAMPLEPREP_SUMMARY spectrometer interfaced with a heated electrospray ionization (HESI-II) source SP:SAMPLEPREP_SUMMARY and Orbitrap mass analyzer operated at 35,000 mass resolution. The sample SP:SAMPLEPREP_SUMMARY extract was dried then reconstituted in solvents compatible to each of the four SP:SAMPLEPREP_SUMMARY methods. Each reconstitution solvent contained a series of standards at fixed SP:SAMPLEPREP_SUMMARY concentrations to ensure injection and chromatographic consistency. One aliquot SP:SAMPLEPREP_SUMMARY was analyzed using acidic positive ion conditions, chromatographically optimized SP:SAMPLEPREP_SUMMARY for more hydrophilic compounds. In this method, the extract was gradient eluted SP:SAMPLEPREP_SUMMARY from a C18 column (Waters UPLC BEH C18-2.1x100 mm, 1.7 µm) using water and SP:SAMPLEPREP_SUMMARY methanol, containing 0.05% perfluoropentanoic acid (PFPA) and 0.1% formic acid SP:SAMPLEPREP_SUMMARY (FA). Another aliquot was also analyzed using acidic positive ion conditions; SP:SAMPLEPREP_SUMMARY however, it was chromatographically optimized for more hydrophobic compounds. In SP:SAMPLEPREP_SUMMARY this method, the extract was gradient eluted from the same afore-mentioned C18 SP:SAMPLEPREP_SUMMARY column using methanol, acetonitrile, water, 0.05% PFPA and 0.1% FA and was SP:SAMPLEPREP_SUMMARY operated at an overall higher organic content. Another aliquot was analyzed SP:SAMPLEPREP_SUMMARY using basic negative ion optimized conditions using a separate dedicated C18 SP:SAMPLEPREP_SUMMARY column. The basic extracts were gradient eluted from the column using methanol SP:SAMPLEPREP_SUMMARY and water, however, with 6.5mM Ammonium Bicarbonate at pH 8. The fourth aliquot SP:SAMPLEPREP_SUMMARY was analyzed via negative ionization following elution from a HILIC column SP:SAMPLEPREP_SUMMARY (Waters UPLC BEH Amide 2.1x150 mm, 1.7 µm) using a gradient consisting of water SP:SAMPLEPREP_SUMMARY and acetonitrile with 10mM Ammonium Formate, pH 10.8. The MS analysis alternated SP:SAMPLEPREP_SUMMARY between MS and data-dependent MSn scans using dynamic exclusion. The scan range SP:SAMPLEPREP_SUMMARY varied slightly between methods but covered 70-1000 m/z. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Low pH Lipophilic (LC/MS Pos late) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (100 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 50% methanol/50% acetonitrile; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 40% B to 99.5% B over 1.0 minute, hold 99.5% B for 2.4 CH:FLOW_GRADIENT minutes. CH:FLOW_RATE 0.60 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE Other MS:ION_MODE POSITIVE MS:MS_COMMENTS Metabolon (LC/MS Pos late) #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples NINR-00417 NINR-00418 NINR-00419 NINR-00420 NINR-00421 NINR-00422 NINR-00423 NINR-00424 NINR-00425 NINR-00426 NINR-00427 NINR-00428 NINR-00429 NINR-00430 NINR-00431 NINR-00432 NINR-00433 NINR-00434 NINR-00435 NINR-00436 NINR-00437 NINR-00438 NINR-00439 NINR-00440 NINR-00441 NINR-00442 NINR-00443 NINR-00444 NINR-00445 NINR-00446 NINR-00447 NINR-00448 NINR-00449 NINR-00450 NINR-00451 NINR-00452 NINR-00453 NINR-00454 Factors Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:M Sample source:CSF | MECFS_STATUS:Healthy volunteer | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:F Sample source:CSF | MECFS_STATUS:MECFS | SEX:M cholesterol 3241042 4070982 3094713 1848860 1554692 2914766 2976082 2044926 5450944 2678533 2406080 1840865 2465547 2893354 2139407 3013979 1174120 2985317 2686115 3582541 2323167 2200845 3971202 1469563 2389188 2891864 4201274 2631877 3485049 2758467 1457270 1788210 2791573 2289257 2066140 2498708 1509165 1915731 bilirubin (Z,Z) 353135 450572 432359 193852 315645 303723 184717 266985 299869 298987 284002 221282 477100 366661 274130 205333 79055 426379 2110622 363747 313752 1064218 128422 525538 244708 260599 256468 710187 164770 537995 398541 245395 325221 476077 alpha-tocopherol 2042543 2629792 2446808 1583666 3159280 2364263 1679674 1416738 2449862 1638613 1881835 2441189 2545534 1412023 1334543 1532396 1115239 1454153 2008524 1810437 1727977 1412445 3070235 1419709 1624094 1895798 1762336 1825031 2365173 1881014 1241710 1312876 2311127 1349208 1455634 1677123 993127 1205911 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 2921948 11544728 4217560 2135482 2767127 3346667 2574450 2712691 4055330 3108140 3194915 2563828 3346449 2027755 2265788 2763515 1125739 2147634 3368278 4165399 2226109 2731383 4805120 1865520 3038130 3808078 3723110 2181175 2980727 2354430 1243061 1899318 3169966 1565002 1630829 2330607 1451014 2271578 stearoyl sphingomyelin (d18:1/18:0) 5826398 5973235 6148105 3627383 4225384 4727294 4136902 4238201 10054994 7551753 4545188 3392358 4834707 5165083 4775341 6493310 1896603 5411414 4414481 7899139 4675672 5697984 7108432 3261400 4386202 6367569 7127956 5454150 6394834 5238409 2810082 3949187 4819860 3825038 3640489 4313588 2629948 3601013 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 30771494 35287281 35927005 21439835 24339845 29354164 25965421 24621960 60058617 42375696 27620543 20731137 30000844 32838618 26881322 35473900 12687898 33603103 28199359 39965318 29175226 31205548 35887533 19423106 23224247 34033041 45084405 29856029 35984277 31060513 15874091 21596717 25460351 21937000 21020257 24223979 16808668 19363570 1,2-dipalmitoyl-GPC (16:0/16:0) 5810913 5923932 6213887 4301233 3830026 5214787 4503219 4670515 11271707 6623909 5188157 3762499 5421232 6215268 4860234 6400449 2416070 7088465 4977071 7177129 5365726 5395796 6476367 3918196 4178477 5374681 8154182 5422713 6890732 6122658 2615916 4024003 4904525 4496259 3526325 4495325 2762839 3444785 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 600176 806829 640297 360087 388663 443301 497884 371048 1185666 634510 539191 361921 439427 575533 522926 571914 642164 560375 604727 515716 492257 715553 444666 432738 581096 831452 508368 560390 623967 205995 431121 455026 340956 376075 406698 276094 413211 octanoylcarnitine (C8) 198718 94411 194728 99047 163361 75906 146449 40908 57726 39821 94042 96597 82175 58761 85396 65301 43523 60577 246888 48154 56240 37501 1-palmitoyl-GPC (16:0) 666258 930133 674471 318470 344489 568231 349965 333951 1157034 627249 510320 336893 462060 411300 397206 519031 260917 623518 494683 1114809 418494 424344 647551 256577 356379 521892 716079 407320 504382 447864 204797 243537 480955 428819 271906 407491 184433 292345 piperine 249988 144293 744206 298070 397418 786114 355378 306847 580732 107845 756573 667226 422030 995809 247192 314097 57897 313268 53143 430663 459673 1-oleoyl-GPC (18:1) 567877 588419 485458 234898 324682 403956 316977 258359 936368 527513 397624 259858 325371 337139 333313 448059 211143 501587 409090 969458 341617 307572 465450 157252 328323 421439 534837 384327 477457 397344 182118 180863 322771 359264 245038 377467 108909 234572 heme 391709 210444 66137 381434 2194993 176250 241302 88065 2427622 78335 321753 1642039 264927 215313 475154 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 3295726 5056585 4368788 1959565 2257633 3493749 2776739 1943926 5718638 2724382 2788165 1885441 3008992 2512178 2290586 3376272 1215921 3452305 2805332 3532030 2874251 3011987 4018515 1925451 2817598 3708450 4302855 2520008 3641957 2738299 1294758 2454784 3708322 2339530 1801999 2091370 1345388 2010952 sphingomyelin (d18:1/18:1, d18:2/18:0) 1109148 928434 1175579 588106 724753 687103 621495 558916 1455102 1072533 811424 559425 717887 756304 757605 793391 255198 794305 849420 1173841 650634 736419 1322481 459201 680262 895480 1052022 932915 1034937 859634 363871 418923 956619 627325 614939 820227 278819 571370 palmitoyl sphingomyelin (d18:1/16:0) 4551470 7306837 5412653 2775975 3593459 3620140 2958143 2501181 6082285 4520207 4189874 2839224 3868748 3425689 3429720 3759837 1493544 4473097 4408798 5077777 3103381 3140987 6067546 2459076 3869729 4428526 4844337 3345867 5174216 3119447 1955246 2809090 4086414 2482284 2626474 3358368 1663665 3035527 sphingomyelin (d18:1/14:0, d16:1/16:0)* 245406 444664 162629 77737 78138 343967 216879 167604 124924 101768 168844 175191 96968 233912 229331 100903 102948 147408 188096 147952 263792 166188 195003 124715 118932 146531 74650 130512 sphingomyelin (d18:2/16:0, d18:1/16:1)* 398864 559433 409677 114728 170666 245698 205449 161530 482681 359765 307054 291923 193651 234660 170224 330438 327930 433783 217523 209176 529765 115157 306843 319242 342581 68937 384987 109714 145965 260271 144112 113672 204719 193438 sphingomyelin (d18:1/24:1, d18:2/24:0)* 3171059 5510080 3768939 1721425 1964485 2616858 2153713 1567230 3388357 2646775 3207948 2154784 2652925 2306757 1898631 1954613 762683 2536553 3062587 3052358 2236588 1894417 4898816 1412833 2383181 3889766 1949571 1765778 3329200 1986152 866464 1316199 2334819 1313332 1464476 2448541 1398881 2078140 sphingomyelin (d18:1/20:0, d16:1/22:0)* 1068499 1561506 1116397 611389 602140 741754 650280 535749 1645049 798611 866742 505726 688572 622772 668621 780959 166868 732271 813620 1199614 728175 749065 1229679 467174 775020 1018995 889791 756427 1002817 285267 520148 878231 239968 229888 740413 304144 518190 sphingomyelin (d18:1/20:1, d18:2/20:0)* 432742 376270 118556 146378 119327 342582 266574 199938 157031 131869 103954 120213 446385 184613 169243 480556 196717 290566 218763 103798 216717 159218 110290 139107 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 810206 1659370 976998 461119 377695 635065 385152 236008 1086885 769682 766986 461622 470971 493262 511432 273268 686990 792161 894068 675897 453479 1325031 100722 695829 847010 592645 392247 779291 319870 777514 314414 527163 224895 501479 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 4620254 5472932 4768920 3088560 3386154 4116367 3571992 3352489 8920644 4415260 3905749 2953394 3741809 4588261 3780342 5007293 2070977 5051607 3967530 5613291 4171770 4708410 5032589 2821426 3522164 4570950 6329640 4096830 5335147 4463077 2148614 3477619 3586870 3477999 2666465 3691457 2172484 2684882 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 2829855 5316489 3742794 1548541 2215625 2842805 2243757 1638231 4688495 2731291 2537075 1622963 2473097 2018719 1992980 3000268 946433 2543912 2354955 2840261 2476794 2418513 3344695 1648306 2472765 3286264 3467295 2270221 2972233 2342230 1158456 1816968 3235499 1886374 1768433 1929945 1255397 1531752 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 757709 1646774 795694 323371 701597 562914 384575 652391 998921 878494 660647 351373 689716 459719 524253 573756 556868 531139 764346 596440 649625 1232264 390898 494575 1087146 828107 615368 716904 557087 244026 469305 630000 333438 306383 504163 280217 517359 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 552401 915848 504782 314341 571180 455482 353136 541588 969469 597588 468961 249530 581819 430473 384856 526499 528627 322795 635053 444827 555579 980931 264056 359354 886669 715288 383873 610885 401461 381561 272036 130200 334001 150290 473549 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 925348 941038 873814 545775 431776 710049 546298 602374 2023478 778812 761727 349374 659728 778645 580604 1101824 896270 586780 1043883 757573 932563 792227 409700 609036 739213 1187359 762488 1054433 904107 724167 702820 639390 374573 559668 297091 522998 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 118971 381992 271057 74938 417186 180380 193737 160904 118600 103435 179844 204490 233447 153217 125601 340724 138913 220832 179810 205094 135585 93052 sphingomyelin (d18:2/24:1, d18:1/24:2)* 1187683 2602752 1589043 776412 783880 1130460 732515 743204 1626444 1201262 1606363 858845 1327120 846725 837552 581841 982357 1331739 1307621 935808 753436 2417293 441659 1035746 1498187 759845 710355 1269453 679797 182286 522419 928810 416388 523261 1078026 506811 850400 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 149256 621403 284141 197797 473460 690652 394919 804314 431960 258297 321929 351970 289469 797800 429581 760406 247792 710633 255672 153703 218318 541330 316629 292300 237743 121238 301049 197175 97777 227373 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 1411603 1881135 1864167 980185 1061348 1341859 1376762 1471295 3020128 1565857 1465317 969297 1395666 1437392 1307319 1477510 650951 1779281 1524611 1679318 1271659 1494766 1668361 1105078 984824 1636833 1787472 1591859 1562979 1530384 604277 886779 1197947 988942 911454 1315219 842678 1041064 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 771256 729603 873760 628657 603343 809637 683715 617698 2128131 794085 455633 287857 733164 957123 565119 890810 232692 1092159 569802 1196024 785101 965569 648639 507623 445240 703519 1401133 772994 1114458 749565 229472 795116 538394 673975 283120 648460 229392 506323 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 716157 846798 745216 322555 220639 731889 602284 227277 1240979 588402 631899 301984 563528 289966 494356 524479 351441 748993 406756 685681 878816 685372 603064 721116 526236 576265 406153 275665 436719 204037 307695 151401 192812 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 1146593 1587628 1478983 702744 708245 921666 642180 445922 1634426 1009578 1207837 496462 798911 558812 695604 305254 122741 730769 1523310 1126478 637911 654754 1427735 414971 1067235 1010457 619498 476016 1001370 651689 246155 311194 720861 192118 188896 658211 445189 568110 X-13431 42869 97930 65620 X-24027 619028 626340 125449 268873 131450 211605 137656 107320 201302 121677 215236 110332 45435 206288 209287 315603 224156 78446 99493 251805 125157 115946 113736 127361 150421 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name CHEM_ID LIB_ID COMP_ID CHRO_LIB_ENTRY_ID SUPER_PATHWAY SUB_PATHWAY PATHWAY_SORTORDER INCHIKEY SMILES PLOT_NAME CAS CHEMSPIDER HMDB KEGG PUBCHEM cholesterol 266 402 63 164177 Lipid Sterol 3193 HVYWMOMLDIMFJA-LBHVWCRMBB CC1(C2C(C)CCCC(C)C)C(CC2)C(CC=C3C4(CC[C@H](O)C3)C)C4CC1 cholesterol 57-88-5 4937803 HMDB0000067 C00187 5997,6432564,11025495 bilirubin (Z,Z) 1090 402 43807 159596 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4409 BPYKTIZUTYGOLE-IFADSCNNBS CC(C(N)=O)=C(C=C)C1=C/C2=C(C)C(CCC(O)=O)=C(CC3=C(CCC(O)=O)C(C)=C(/C=C4NC(C(C=C)=C/4C)=O)N3)N2 bilirubin 635-65-4 4444055 HMDB0000054 C00486 5280352 alpha-tocopherol 1105 402 1561 164189 Cofactors and Vitamins Tocopherol Metabolism 4361 GVJHHUAWPYXKBD-IEOSBIPEBS CC1=C2C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)C)(C)CC2)=C(C)C(C)=C1O alpha-tocopherol 10191-41-0,59-02-9 14265 HMDB0001893 C02477 86472 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 1537 402 42446 165129 Lipid Phosphatidylcholine (PC) 2287 JLPULHDHAOZNQI-ZTIMHPMXBU O=P([O-])(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=CC/C=CCCCCC)=O)OCC[N+](C)(C)C 1-palmitoyl-2-linoleoyl-GPC (16:0/18:2) 40811-94-7 4450224 HMDB0007973 5287971 stearoyl sphingomyelin (d18:1/18:0) 1538 402 19503 164530 Lipid Sphingomyelins 3106 LKQLRGMMMAHREN-YJFXYUILBI CCCCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O stearoyl sphingomyelin (d18:1/18:0) 85187-10-6,85187-10-6 4956085 HMDB0001348 C00550 6453725 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 1539 402 52461 165127 Lipid Phosphatidylcholine (PC) 2284 WTJKGGKOPKCXLL-MRCUWXFGBH O=C(CCCCCCC/C=CCCCCCCCC)O[C@@H](COC(CCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O 1-palmitoyl-2-oleoyl-GPC (16:0/18:1) 26853-31-6,26853-31-6 4940699 HMDB0007972 C13875 6436017 1,2-dipalmitoyl-GPC (16:0/16:0) 100000657 402 19130 164201 Lipid Phosphatidylcholine (PC) 2279 KILNVBDSWZSGLL-KXQOOQHDBV CCCCCCCCCCCCCCCC(OC[C@]([H])(COP([O-])(OCC[N+](C)(C)C)=O)OC(CCCCCCCCCCCCCCC)=O)=O 1,2-dipalmitoyl-GPC (16:0/16:0) 63-89-8 398235 HMDB0000564 D03585 452110 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 100000672 402 19258 164196 Lipid Phosphatidylcholine (PC) 2263 RFVFQQWKPSOBED-PSXMRANNBM CCCCCCCCCCCCCCCC(O[C@](COC(CCCCCCCCCCCCC)=O)(COP([O-])(OCC[N+](C)(C)C)=O)[H])=O 1-myristoyl-2-palmitoyl-GPC (14:0/16:0) 69525-80-0 114798 HMDB0007869 129657 octanoylcarnitine (C8) 100001247 402 33936 158581 Lipid Fatty Acid Metabolism (Acyl Carnitine, Medium Chain) 1853 CXTATJFJDMJMIY-UHFFFAOYAP [O-]C(CC(C[N+](C)(C)C)OC(CCCCCCC)=O)=O octanoylcarnitine (C8) 3671-77-0 110274 HMDB0000791 C02838 123701,11953814 1-palmitoyl-GPC (16:0) 100001263 402 33955 158599 Lipid Lysophospholipid 2601 ASWBNKHCZGQVJV-UHFFFAOYAM O=P(OCC[N+](C)(C)C)([O-])OCC(O)COC(CCCCCCCCCCCCCCC)=O 1-palmitoyl-GPC (16:0) 17364-16-8 78064 HMDB0010382 C04102 86554 piperine 100001267 402 33935 158580 Xenobiotics Food Component/Plant 5006 MXXWOMGUGJBKIW-YPCIICBEBY O=C(N1CCCCC1)/C=C/C=C/C2=CC(OCO3)=C3C=C2 piperine 94-62-2 553590 HMDB0029377 C03882 638024 1-oleoyl-GPC (18:1) 100001272 402 48258 160285 Lipid Lysophospholipid 2614 YAMUFBLWGFFICM-PTGWMXDIBX O[C@H](COC(CCCCCCC/C=CCCCCCCCC)=O)COP(OCC[N+](C)(C)C)([O-])=O 1-oleoyl-GPC (18:1) 19420-56-5 17240641 HMDB0002815 C03916 16081932 heme 100001386 402 41754 159409 Cofactors and Vitamins Hemoglobin and Porphyrin Metabolism 4408 CC1=C(CCC(O)=O)C(/C=C(C(CCC([O-])=O)=C/2C)[N-]C2=C/C3=N/C(C(C=C)=C3C)=C)=N/C1=CC(N([Fe+2])C4=C5C)=C5C=C heme 14875-96-8 HMDB0003178 C00032 26945 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 100001869 402 42450 164205 Lipid Phosphatidylcholine (PC) 2334 PSVRFUPOQYJOOZ-QNPWAGBNBV C[N+](C)(CCOP([O-])(OC[C@@]([H])(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)=O)C 1-stearoyl-2-arachidonoyl-GPC (18:0/20:4) 35418-59-8 17347139 HMDB0008048 16219824 sphingomyelin (d18:1/18:1, d18:2/18:0) 100002106 402 37529 164200 Lipid Sphingomyelins 3120 NBEADXWAAWCCDG-QDDWGVBQBP O=C(CCCCCCC/C=CCCCCCCCC)N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H] sphingomyelin (d18:1/18:1, d18:2/18:0) 108392-10-5 4947837 HMDB0012101 6443882 palmitoyl sphingomyelin (d18:1/16:0) 100002107 402 37506 164195 Lipid Sphingomyelins 3104 RWKUXQNLWDTSLO-GWQJGLRPBP CCCCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O palmitoyl sphingomyelin (d18:1/16:0) 6254-89-3 8115562 HMDB0010169 9939941 sphingomyelin (d18:1/14:0, d16:1/16:0)* 100004328 402 42463 164531 Lipid Sphingomyelins 3114 KYICBZWZQPCUMO-PSALXKTOBW CCCCCCCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O sphingomyelin (d18:1/14:0, d16:1/16:0)* 9608732 HMDB0012097 11433862 sphingomyelin (d18:2/16:0, d18:1/16:1)* 100004329 402 42459 161023 Lipid Sphingomyelins 3118 CCCCC/C=C/CCCCCCCCC(N[C@@](COP([O-])(OCC[N+](C)(C)C)=O)([C@](O)(/C=C/CCCCCCCCCCCCC)[H])[H])=O sphingomyelin (d18:2/16:0, d18:1/16:1)* HMDB0240638,HMDB0240613 sphingomyelin (d18:1/24:1, d18:2/24:0)* 100005986 402 47153 164529 Lipid Sphingomyelins 3130 WKZHECFHXLTOLJ-QYKFWSDSBN O[C@H](/C=C/CCCCCCCCCCCCC)[C@H](CO[P](OCC[N+](C)(C)C)([O-])=O)NC(CCCCCCCCCCCCC/C=CCCCCCCCC)=O sphingomyelin (d18:1/24:1, d18:2/24:0)* 94359-13-4 24846874 HMDB0012107 44260126 sphingomyelin (d18:1/20:0, d16:1/22:0)* 100006290 402 48490 164042 Lipid Sphingomyelins 3122 AADLTHQNYQJHQV-SVLGDMRNBJ CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O sphingomyelin (d18:1/20:0, d16:1/22:0)* 23113477 HMDB0012102 44260124 sphingomyelin (d18:1/20:1, d18:2/20:0)* 100006292 402 48491 164534 Lipid Sphingomyelins 3123 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCC/C=C/CCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O sphingomyelin (d18:1/20:1, d18:2/20:0)* 222403-67-0 HMDB0240610,HMDB0240632 sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 100006295 402 48493 164535 Lipid Sphingomyelins 3127 VBFKEZGCUWHGSK-ADSSWVSQBB CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCCCCCCC/C=CCCCCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O sphingomyelin (d18:1/22:1, d18:2/22:0, d16:1/24:1)* 29368329 HMDB0012104 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 100008904 402 52438 164562 Lipid Phosphatidylcholine (PC) 2323 ATHVAWFAEPLPPQ-VRDBWYNSBX O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCC/C=CCCCCCCCC)=O 1-stearoyl-2-oleoyl-GPC (18:0/18:1) 56421-10-4 24766704 HMDB0008038 24778825 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 100008914 402 52462 165128 Lipid Phosphatidylcholine (PC) 2298 IIZPXYDJLKNOIY-JXPKJXOSBS CCCCCCCCCCCCCCCC(OC[C@@]([H])(OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O 1-palmitoyl-2-arachidonoyl-GPC (16:0/20:4n6) 35418-58-7 8923140 HMDB0007982 C05208 10747814 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 100008915 402 52610 165342 Lipid Phosphatidylcholine (PC) 2304 IESVDEZGAHUQJU-ZLBXKVHBBA CCCCCCCCCCCCCCCC(OC[C@](OC(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O)([H])COP([O-])(OCC[N+](C)(C)C)=O)=O 1-palmitoyl-2-docosahexaenoyl-GPC (16:0/22:6) 59403-54-2 4946007 HMDB0007991 6441886 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 100008916 402 52611 165343 Lipid Phosphatidylcholine (PC) 2340 O=C(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)O[C@H](COC(CCCCCCCCCCCCCCCCC)=O)CO[P](OCC[N+](C)(C)C)([O-])=O 1-stearoyl-2-docosahexaenoyl-GPC (18:0/22:6) 59403-52-0 HMDB0008057 24778876 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 100008921 402 52616 165348 Lipid Phosphatidylcholine (PC) 2282 PZNPLUBHRSSFHT-RRHRGVEJBV O=C(CCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCC[N+](C)(C)C)([O-])=O)OC(CCCCCCCCCCCCCCCCC)=O 1-palmitoyl-2-stearoyl-GPC (16:0/18:0) 59403-51-9 24766643 HMDB0007970 C03889 24778686 palmitoyl dihydrosphingomyelin (d18:0/16:0)* 100008954 402 52434 164558 Lipid Dihydrosphingomyelins 3100 QHZIGNLCLJPLCU-QPPIDDCLBH [H][C@](NC(CCCCCCCCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])CCCCCCCCCCCCCCC palmitoyl dihydrosphingomyelin (d18:0/16:0)* 8115586 HMDB0010168 9939965 sphingomyelin (d18:2/24:1, d18:1/24:2)* 100008957 402 52437 164561 Lipid Sphingomyelins 3131 [H][C@](NC(CCCCCCCCCCCCC/C=CCCCCCCCC)=O)(COP(OCC[N+](C)(C)C)([O-])=O)[C@@](O)([H])/C=C/CCCCCCCC/C=CCCC sphingomyelin (d18:2/24:1, d18:1/24:2)* HMDB0240636,HMDB0240615 85336023 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 100008977 402 52447 165110 Lipid Phosphatidylethanolamine (PE) 2439 ANRKEHNWXKCXDB-BHFWLYLHBY O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O 1-stearoyl-2-arachidonoyl-GPE (18:0/20:4) 4451158 HMDB0009003 C05210 5289133 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* 100008984 402 52470 165143 Lipid Phosphatidylcholine (PC) 2280 CCCCCCCCCCCCCCCC(OCC(OC(CCCCCCC/C=C/CCCCCC)=O)COP([O-])(OCC[N+](C)(C)C)=O)=O 1-palmitoyl-2-palmitoleoyl-GPC (16:0/16:1)* HMDB0007969 6443788 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 100008992 402 52466 165134 Lipid Phosphatidylethanolamine (PE) 2443 XYYHNDVKALDFHQ-OXHZBIAZBI O=C(CCCCCCCCCCCCCCCCC)OC[C@]([H])(COP(OCCN)(O)=O)OC(CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)=O 1-stearoyl-2-docosahexaenoyl-GPE (18:0/22:6)* 7825748 HMDB0009012 9546798 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 100008999 402 52475 165154 Lipid Plasmalogen 2819 URPXXNCTXCOATD-FXMFQVEGBH [H][C@](OC(CCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(COP(OCCN)(O)=O)CO/C=CCCCCCCCCCCCCCCCC 1-(1-enyl-stearoyl)-2-arachidonoyl-GPE (P-18:0/20:4)* 7826008 HMDB0005779 9547058 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* 100009007 402 52478 165160 Lipid Plasmalogen 2807 [H][C@](OC(CCCCCCC/C=CCCCCCCCC)=O)(CO[P-](OCC[N+](C)(C)C)([O])=O)CO/C=CCCCCCCCCCCCCCC 1-(1-enyl-palmitoyl)-2-oleoyl-GPC (P-16:0/18:1)* HMDB0007996 34779384 X-13431 999913431 402 47788 160155 X-13431 X-24027 999924027 402 52056 164000 X-24027 METABOLITES_END #END