#METABOLOMICS WORKBENCH wongpuiyan28_20231129_000820 DATATRACK_ID:4481 STUDY_ID:ST002998 ANALYSIS_ID:AN004924 PROJECT_ID:PR001868
VERSION 1
CREATED_ON December 6, 2023, 1:44 am
#PROJECT
PR:PROJECT_TITLE The role of gut microbiota in muscle mitochondria function, colon health, and
PR:PROJECT_TITLE sarcopenia: from clinical to bench
PR:PROJECT_SUMMARY Sarcopenia is an age-related muscle disorder that increases the risk of adverse
PR:PROJECT_SUMMARY clinical outcomes, but its pathogenesis is unclear and treatments are limited.
PR:PROJECT_SUMMARY Increasing evidence shows that gut microbiota is potentially associated with
PR:PROJECT_SUMMARY sarcopenia. To investigate its role in sarcopenia, we (i) compared gut
PR:PROJECT_SUMMARY microbiota and metabolite composition between older persons with and without
PR:PROJECT_SUMMARY sarcopenia, (ii) performed fecal microbiota transplantation (FMT) from human
PR:PROJECT_SUMMARY donors to antibiotic-treated mice, and (iii) identified two specific probiotics
PR:PROJECT_SUMMARY for treatment of sarcopenia in aged mice. Metagenomic and metabolomic analyses
PR:PROJECT_SUMMARY showed that people with sarcopenia had different microbial composition and
PR:PROJECT_SUMMARY metabolites, and that fecal purine could accurately identify sarcopenia. After
PR:PROJECT_SUMMARY FMT, mice receiving microbes from people with sarcopenia displayed lower muscle
PR:PROJECT_SUMMARY mass and strength. Correlation analysis revealed Lacticaseibacillus rhamnosus
PR:PROJECT_SUMMARY (LR) and Faecalibacterium prausnitzii (FP) were positively related to muscle
PR:PROJECT_SUMMARY health in old people. Both probiotic LR, FP and their combination enhanced
PR:PROJECT_SUMMARY muscle mass, function, and fiber type proportion of aged mice. Transcriptomics
PR:PROJECT_SUMMARY showed that genes related to tricarboxylic acid cycle were enriched after
PR:PROJECT_SUMMARY treatment. Mitochondria density, muscle ATP content, NAD+/NADH, proteins related
PR:PROJECT_SUMMARY to mitochondrial dynamics and biogenesis were improved by both probiotics. In
PR:PROJECT_SUMMARY in-vitro studies, probiotic-conditional medium (PCM) containing FP supernatant
PR:PROJECT_SUMMARY or the combination of FP and LR supernatants enhanced proliferation of C2C12
PR:PROJECT_SUMMARY myoblasts, whilst LR PCM alone did not. The mechanisms of LR may be related to
PR:PROJECT_SUMMARY colon health improvement. Results showed gut microbiota dysbiosis is one of
PR:PROJECT_SUMMARY pathogenic factors of sarcopenia, and muscle-related probiotics could alleviate
PR:PROJECT_SUMMARY age-related muscle disorders. Further clinical translation is warranted.
PR:INSTITUTE The Chinese University of Hong Kong
PR:DEPARTMENT ORT
PR:LABORATORY The Prince of Wales Hospital
PR:LAST_NAME Wong
PR:FIRST_NAME Pui Yan
PR:ADDRESS 30-32 Ngan Shing Street , Shatin, New Territories
PR:EMAIL puiyanwong@cuhk.edu.hk
PR:PHONE (852)-35052756
#STUDY
ST:STUDY_TITLE The role of gut microbiota in muscle mitochondria function, colon health, and
ST:STUDY_TITLE sarcopenia: from clinical to bench
ST:STUDY_SUMMARY To further investigate if metabolites produced by probiotics could directly
ST:STUDY_SUMMARY improve muscle growth, an in-vitro study was performed by utilizing C2C12
ST:STUDY_SUMMARY myoblasts and myotubes, as well as probiotic supernatant. The supernatant of
ST:STUDY_SUMMARY probiotics was collected and LC-MS analysis was performed.
ST:INSTITUTE The Chinese University of Hong Kong
ST:LAST_NAME Wong
ST:FIRST_NAME Pui Yan
ST:ADDRESS 30-32 Ngan Shing Street , Shatin, New Territories
ST:EMAIL puiyanwong@cuhk.edu.hk
ST:PHONE (852)-35052756
#SUBJECT
SU:SUBJECT_TYPE Bacteria
SU:SUBJECT_SPECIES Lacticaseibacillus rhamnosus and Faecalibacterium prausnitzii
#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 LGG1 LGG1 Treatment:LGG RAW_FILE_NAME=LGG1.mzXML
SUBJECT_SAMPLE_FACTORS LGG2 LGG2 Treatment:LGG RAW_FILE_NAME=LGG2.mzXML
SUBJECT_SAMPLE_FACTORS LGG3 LGG3 Treatment:LGG RAW_FILE_NAME=LGG3.mzXML
SUBJECT_SAMPLE_FACTORS LGG_medium_1 LGG_medium_1 Treatment:LGG_medium RAW_FILE_NAME=LGG_medium_1.mzXML
SUBJECT_SAMPLE_FACTORS LGG_medium_2 LGG_medium_2 Treatment:LGG_medium RAW_FILE_NAME=LGG_medium_2.mzXML
SUBJECT_SAMPLE_FACTORS LGG_medium_3 LGG_medium_3 Treatment:LGG_medium RAW_FILE_NAME=LGG_medium_3.mzXML
SUBJECT_SAMPLE_FACTORS FP1 FP1 Treatment:FP RAW_FILE_NAME=FP1.mzXML
SUBJECT_SAMPLE_FACTORS FP2 FP2 Treatment:FP RAW_FILE_NAME=FP2.mzXML
SUBJECT_SAMPLE_FACTORS FP3 FP3 Treatment:FP RAW_FILE_NAME=FP3.mzXML
SUBJECT_SAMPLE_FACTORS FP_medium_1 FP_medium_1 Treatment:FP_medium RAW_FILE_NAME=FP_medium_1.mzXML
SUBJECT_SAMPLE_FACTORS FP_medium_2 FP_medium_2 Treatment:FP_medium RAW_FILE_NAME=FP_medium_2.mzXML
SUBJECT_SAMPLE_FACTORS FP_medium_3 FP_medium_3 Treatment:FP_medium RAW_FILE_NAME=FP_medium_3.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY The Lacticaseibacillus rhamnosus ATCC 53103 was cultured on MRS Agar (Sigma,
CO:COLLECTION_SUMMARY USA), and a single colony of LR was cultured in DeMan-Rogosa-Sharpe (MRS, Sigma)
CO:COLLECTION_SUMMARY broth to obtain 108 colony forming unit (CFU)/mL in the anaerobic chamber
CO:COLLECTION_SUMMARY (Bugbox Plus UM-017, Baker). After centrifugating at 1600g for 10 min at 4 ℃
CO:COLLECTION_SUMMARY and discarding supernatant, the pellet was resuspended in sterile water,
CO:COLLECTION_SUMMARY centrifuged again, and the supernatant was discarded. The pellet was resuspended
CO:COLLECTION_SUMMARY in 1 mL to obtain 1010 CFU/mL. The CFU was enumerated by culturing 10 μL of the
CO:COLLECTION_SUMMARY aliquot by serial dilution method in Blood agar. The Faecalibacterium
CO:COLLECTION_SUMMARY prausnitzii ATCC27768 was cultured on freshly prepared pre-reduced YBHA media.
CO:COLLECTION_SUMMARY After 48h incubation at 37 ℃ in the anaerobic chamber, a single colony from
CO:COLLECTION_SUMMARY the YBHA plate was cultured in the YBHI media to obtain 108/mL. The dilution and
CO:COLLECTION_SUMMARY enumeration procedures were as above.
CO:SAMPLE_TYPE Bacterial cells
#TREATMENT
TR:TREATMENT_SUMMARY The medium and supernatant of probiotics (LR and FP) were obtained from three
TR:TREATMENT_SUMMARY separate preparations (n = 3 per group). 100 μL of sample was transferred to an
TR:TREATMENT_SUMMARY EP tube. After the addition of 400 μL of extract solution (methanol:
TR:TREATMENT_SUMMARY acetonitrile= 1: 1, containing isotopically-labelled internal standard mixture),
TR:TREATMENT_SUMMARY the samples were vortexed for 30 s, sonicated for 10 min in ice-water bath, and
TR:TREATMENT_SUMMARY incubated for 1 h at -40 ℃ to precipitate proteins. Then the sample was
TR:TREATMENT_SUMMARY centrifuged at 12000 rpm(RCF=13800(×g),R= 8.6cm) for 15 min at 4 ℃. The
TR:TREATMENT_SUMMARY resulting supernatant was transferred to a fresh glass vial for analysis. The
TR:TREATMENT_SUMMARY quality control (QC) sample was prepared by mixing an equal aliquot of the
TR:TREATMENT_SUMMARY supernatants from all of the samples.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY The medium and supernatant of probiotics (LR and FP) were obtained from three
SP:SAMPLEPREP_SUMMARY separate preparations (n = 3 per group). 100 μL of sample was transferred to an
SP:SAMPLEPREP_SUMMARY EP tube. After the addition of 400 μL of extract solution (methanol:
SP:SAMPLEPREP_SUMMARY acetonitrile= 1: 1, containing isotopically-labelled internal standard mixture),
SP:SAMPLEPREP_SUMMARY the samples were vortexed for 30 s, sonicated for 10 min in ice-water bath, and
SP:SAMPLEPREP_SUMMARY incubated for 1 h at -40 ℃ to precipitate proteins. Then the sample was
SP:SAMPLEPREP_SUMMARY centrifuged at 12000 rpm(RCF=13800(×g),R= 8.6cm) for 15 min at 4 ℃. The
SP:SAMPLEPREP_SUMMARY resulting supernatant was transferred to a fresh glass vial for analysis. The
SP:SAMPLEPREP_SUMMARY quality control (QC) sample was prepared by mixing an equal aliquot of the
SP:SAMPLEPREP_SUMMARY supernatants from all of the samples.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE LC-MS
CH:INSTRUMENT_NAME Thermo Vanquish
CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A 25 mmol/L ammonium acetate and 25 mmol/L ammonia hydroxide in water（pH = 9.75)
CH:SOLVENT_B 100% acetonitrile
CH:FLOW_GRADIENT 0-0.5 min, 95% B; 0.5-7 min, 95%-65% B; 7-8 min, 65%-40% B; 8-9 min, 40% B;
CH:FLOW_GRADIENT 9-9.1 min, 40%-95% B; 9.1-12 min, 95% B
CH:FLOW_RATE sheath gas flow rate as 50 Arb, Aux gas flow rate as 15 Arb
CH:COLUMN_TEMPERATURE 4 ℃
#ANALYSIS
AN:ANALYSIS_TYPE MS
#MS
MS:INSTRUMENT_NAME Agilent 6545 QTOF
MS:INSTRUMENT_TYPE QTOF
MS:MS_TYPE ESI
MS:ION_MODE NEGATIVE
MS:MS_COMMENTS LC-MS/MS analyses were performed using an UHPLC system (Vanquish, Thermo Fisher
MS:MS_COMMENTS Scientific) with a UPLC BEH Amide column (2.1 mm × 100 mm, 1.7 μm) coupled to
MS:MS_COMMENTS Orbitrap Exploris 120 mass spectrometer (Orbitrap MS, Thermo). The mobile phase
MS:MS_COMMENTS consisted of 25 mmol/L ammonium acetate and 25 ammonia hydroxide in water pH =
MS:MS_COMMENTS 9.75））(A) and acetonitrile (B). The auto-sampler temperature was 4 ℃℃,
MS:MS_COMMENTS and the injection volume was 2 μμL. The Orbitrap Exploris 120 mass
MS:MS_COMMENTS spectrometer was used for its ability to acquire MS/MS spectra on
MS:MS_COMMENTS information-dependent acquisition (IDA) mode in the control of the acquisition
MS:MS_COMMENTS software (Xcalibur, Thermo). In this mode, the acquisition software continuously
MS:MS_COMMENTS evaluates the full scan MS spectrum. The ESI source conditions were set as
MS:MS_COMMENTS following: sheath gas flow rate as 50 Arb, Aux gas flow rate as 15 Arb,
MS:MS_COMMENTS capillary temperature 320 ℃℃, full MS resolution as 60000, MS/MS resolution
MS:MS_COMMENTS as 15000 collision energy as 10/30/60 in NCE mode, spray Voltage as 3.8 kV
MS:MS_COMMENTS (positive) or -3.4 kV (negative), respectively.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS nmol/g
MS_METABOLITE_DATA_START
Samples FP1 FP2 FP3 FP_medium_1 FP_medium_2 FP_medium_3 LGG1 LGG2 LGG3 LGG_medium_1 LGG_medium_2 LGG_medium_3
Factors Treatment:FP Treatment:FP Treatment:FP Treatment:FP_medium Treatment:FP_medium Treatment:FP_medium Treatment:LGG Treatment:LGG Treatment:LGG Treatment:LGG_medium Treatment:LGG_medium Treatment:LGG_medium
Pyruvic acid 19195522.89 20141679.68 7601047.54 23831734.07 22529493.97 24897662.16 58907610.06 65705180.94 55639372.9 7334360.298 11498477.98 9776489.949
cis,cis-Muconic acid 2057927101 1582459215 1655069624 1832348620 1932495627 2042010750 1699812622 1492373323 1357107305 1595088007 1582247496 1639420903
Allopurinol-1-ribonucleoside 1256953.569 1202250.035 5115375.161 79339973.82 84248572.86 83780808.37 169901405.8 150561108.6 146214443.9 78776141.8 81680799.43 73586665.08
Hydrogen phosphate 243910967.7 234737036.8 207941836.2 235350541.2 223203568.9 247487162.2 226646303.2 210569397.4 232619016.2 247188900.4 247411704.3 245035721.5
2-Hydroxy-3-methylbutyric acid 143266787.4 289149779.1 268950414.7 47762563.07 139350848 40911536.5 839497695 799305729 797647175.9 156776387.3 153755931.5 143682985.3
Maleic acid 18628772.4 18401613.11 17652473.53 19398185.31 19059973.63 18890886.33 31453914.33 32586735.57 31413763.05 13608521.22 13581963.08 13966237.53
(R)-3-Hydroxybutyric acid 10201494.61 9284715.589 9068675.362 6238993.448 7255044.028 7200292.748 1463509.836 2315648.529 1829099.109 7352265.732 8040333.509 8044560.401
Glucose 6-phosphate 34903517.53 33289433.83 28003908.21 1737612.671 1494450.409 1113978.013 18667331.57 18260184.54 18316849.72 962768.5655 1474794.592 918355.551
Pyrrole-2-carboxylic acid 890651.2185 892068.3863 987750.6144 1017648.706 1092832.644 1127980.259 2006703.022 1982573.106 2118538.81 3867674.528 2462473.605 2429992.801
N-Acetylglycine 2598362.511 2884245.446 2771023.202 0 1003603.586 716577.3068 4337360.784 3726422.011 4153418.174 3014307.888 3125799.365 3138957.481
beta-Hydroxypyruvic acid 38382522.95 38883687.69 39035266.2 37139621.12 36768389.27 37480153.47 12030012.91 11476103.21 12651426.33 6575955.589 6379656.656 7004088.277
N-Acetyl-L-alanine 21177235.36 19847329.98 20457538.5 22584666.88 22471744.3 22796507.38 18445285.45 16053553 14790844.62 27201951.17 27574738.96 27145984.56
Hypoxanthine 261300769.9 254485324.4 271880079.3 316186461.7 326390149.8 302076015 132503403.6 146324875.1 128754476.2 223288635.1 260871625.9 235172802.1
Itaconic acid 28416463.71 23962403.84 24663719.72 30910287.13 31562160.12 34054489.43 52259871.49 63346650.49 57325222.93 54527819 58309586.64 56892984.96
L-Serine 36693665.42 36539505.36 38302764.38 92652252.87 90576105.37 94651686.83 73861413.61 74260961.45 73351578.22 61649487.27 61598048.8 60567691.36
Citric acid 1270786446 1101611977 1044597781 988396617 751164913.8 1325640641 3426704689 2892739221 3314164201 3351976294 3260516510 3150465371
2-Ethyl-2-Hydroxybutyric acid 885971866.6 871556767.5 752930536 86752475.59 82465154.02 85981116.11 3138861293 3174668259 3103699541 69519870.11 80381418.56 73932586.62
2-Hydroxybutyric acid 50057949.5 54497697.15 51828855.55 20580807.49 18689560.08 18889200.87 25329483.61 24896058.97 25375170.21 20054443.02 20656056.43 18528418.09
L-Glutamic acid 394449829.7 403111337.7 406289402 299358311.7 309947964.7 314315312 256049358.7 253411847.6 250697896.5 247268664.8 256521923 244002276.7
Uridine 5433189.681 5287021.651 21867118.77 236971828.2 258609274.8 238576385.6 572541170.1 552032280.5 588248217.2 433812094.6 428815381.5 428912580.4
Cytidine 2',3'-cyclic phosphate 11093080.76 6966250.322 9419747.584 9281320.007 9667486.946 10670936.24 3950180.807 3917874.482 3559864.171 3694532.99 4619081.043 3532981.084
Methylsuccinic acid 11903314.24 11337276.71 11345558.24 7586186.414 6933409.695 7453239.367 7647985.197 7464553.575 7142619.475 9061195.382 8250502.528 8410635.722
L-Aspartic acid 1898080.376 1481358.234 1817192.429 1011125.953 1394865.893 1095987.797 7052728.854 1338451.434 1278235.749 978096.2473 1099334.129 1025873.549
Succinic acid semialdehyde 40635579.19 39235782.39 35372102.9 42801813.49 39144486.62 42353288.35 130981255.6 130041624.1 133397295 136619340.7 140676418.9 143788207.5
1-deoxy-1-(N6-lysino)-D-fructose 12676546.84 9959761.977 14313164.07 11489275.96 12446186.17 6290241.071 7813579.635 5560202.59 3636503.143 7583315.47 8167246.723 9053686.882
3-Furoic acid 114191179.8 118952654.5 97649548.37 108862364.6 103029150.2 114374361.7 488413089.5 488577094.9 498538628.9 548664736 525639809.6 545432922.3
Indoleacetaldehyde 130889463 151125503.4 160882691.7 217567567.8 207254779.7 197555577.1 54988055.28 53647072.01 55339857.98 57034484.1 57778030.05 69011535.51
L-Lactic acid 2546424040 2655174397 2595982841 762590809.8 746678692.5 815621280.6 19305281343 18064734822 18084856080 546993250.3 566429211.1 531088346.9
Guanine 18680916.57 18809367.37 17262529.44 4412542.423 4664090.828 4733515.235 0 0 0 5077905.366 5438442.686 5051921.957
Mevalonic acid 2434115.085 2472160.003 2005157.682 1979712.536 1600332.949 1491068.079 77754255.64 69366032.67 74429977.54 0 0 0
L-Malic acid 28360720.94 10166559.23 9140836.301 48480447.84 7890526.991 30007358.64 56899245.58 61577156.79 60096480.94 20580167.23 25120506.03 22663415.96
Taurine 6232091.576 6165189.37 5901524.732 7086383.964 7899195.614 6356498.622 214825647.4 198807534.8 199305090.2 237092116.8 220262306.5 295720639.6
Acetylleucine 89986855.13 90687929.61 90333396.33 86171691.35 86559182.53 93300440.15 201307473.3 195344220.8 186085118.2 70965079.19 70989778.65 67327845
2-Keto-3-deoxy-D-gluconic acid 5150753.21 4607349.187 4992304.997 17821521.69 20972393.04 17319779.97 48042166.36 46548231.16 49830228.35 28041769.24 36897256.99 36699026.11
Uracil 4182116.014 3905842.754 5236520.539 19072128.55 21550025.46 20210525.41 36138245.64 36104075.29 37942179.23 31107353.84 30986424.4 31346785.26
Isonicotinic acid 11449831.11 11215830.14 11310127.72 19762118.25 19642782.59 20742648.52 9238270.617 6830509.656 8816393.938 10914297.67 11785492.33 11657914.78
Mesylate 309173677.5 328507692.4 294078201.1 174979746.2 200376292.6 203124219.2 239358773.7 253347702.2 254762947.5 316884398.4 314794634.4 312907500.6
Ascorbic acid 1162623.444 1095622.778 6351053.074 121898145.2 118173407 115492090.1 922512.043 712216.5128 840180.7804 1529682.708 845312.1298 809029.9766
N-Acetylvaline 9207992.026 8621598.2 6364817.314 8604462.259 8305814.053 8215039.905 5747215.698 4458650.196 5548037.728 4379969.013 4926113.123 4666144.502
D-Glucaric acid 23147827.3 22864753.86 19637852.02 29911648.29 28710397.9 28594373.1 2392538.475 2533351.086 1415482.992 2407299.828 3110487.491 1835021.047
Orotate 12506088.46 13572219.43 14083558.31 16976657.48 23287578.51 20266447.46 2127965.769 2425647.712 2259622.228 4285026.028 4306894.907 4323269.872
Oxoglutaric acid 8831278.562 8840521.828 8647738.851 9870890.205 9697087.578 9369531.894 10906179.95 11411912.35 11076947.76 7082916.177 7240510.265 6955451.807
L-Arginine 275450978.6 270856581.4 261639936.3 245859057 247604807 247625281.7 179971983.3 182705377.7 177308808.6 175159002.4 174285406.5 169358936.6
4-Pyridoxic acid 31189440.06 32840061.09 30060200.15 26849251.42 30464691.54 26795968.69 5526316.166 6855673.605 6527249.269 5443712.79 6260762.989 4793142.806
D-Fructose 10774283.78 6398903.09 18997463.39 215616852.3 205226367.8 213417375.1 25663851 25485984.48 28791943.81 415927263.2 441888056.1 363661535.9
N-Acetyl-glucosamine 1-phosphate 3502390.625 3743773.55 3428712.493 3477956.727 3553807.295 3581329.402 2415168.388 2310251.648 2304493.773 1923276.931 2031876.511 1978854.257
Erythrulose 5297371.785 4678761.267 4215189.81 5104462.102 5596530.158 5472527.015 6873308.93 5829883.22 5015874.98 9686477.087 6142937.087 7852147.587
N-Acetylglutamic acid 14679867.13 15019220.95 14955460.88 16980304.23 16622802.83 16742657.23 12068535.68 12029615.49 12195560.41 12569182.1 13022541.51 12529669.87
Succinic acid 3888768.381 3792244.806 3844263.915 3471184.073 4242899.115 3476075.087 1022513.562 752100.354 1045071.604 712963.8626 568089.9106 870804.1203
Phenyllactic acid 406731868.9 363294269.7 354394791.2 96790980.08 94552406.38 106840304.4 3424505685 3973254842 3287185256 35455192.4 37387187.13 35161115.63
Indolelactic acid 9408889.068 18228872.19 16170629.99 759766.516 3127478.214 484671.6779 113838325.9 118806517 113697048.7 17257760.51 18068027.69 13645084.94
Cytidine 1746075.122 2065929.508 2045958.57 6585193.825 6427619.68 6925945.028 11987626.62 12083049.34 11751200.69 19054023.58 20346117.17 19689987.43
5-Hydroxy-L-tryptophan 100414000.1 86150873.88 94514280.3 105818967.1 101739171.1 111132624.2 21454297.98 24096897.72 20678659.69 36312012.15 39185515.9 37576517.42
Succinylacetone 6117971.814 5792694.128 5676369.051 5596202.181 4691976.857 5844436.453 1214965.194 1470684.861 895315.2154 3496759.391 589811.3475 2535798.251
Citramalic acid 11266347.58 10103143.37 10256577.11 11891618.99 14074961.43 11625761.06 8263130.397 8224297.875 7409653.372 7647897.867 7954528.308 7342245.629
3-Hydroxymethylglutaric acid 18226945.32 15158780.15 14651557.54 27985479.57 29625114.59 29750200.04 42685496.81 44499386.29 80497025.1 231769602 101910318.1 237797589.7
Methylmalonic acid 275788709 280503713.3 278347700.3 280195636.6 282503984 276885559.1 184695220.5 180207890.9 182279306.7 171951883.7 171276524.3 174122915.5
D-Erythrose 4-phosphate 2492003.046 2415105.406 2156893.839 2388583.9 2460384.28 2906463.946 1159401.282 1153692.428 1063379.286 1212537.077 1245341.445 1172446.718
2-Oxovaleric acid 8490985.228 8618493.029 7525844.365 71665518.73 71831968.41 76389414.77 25579943.81 26253627.28 26078366.87 19929969.6 19681965.22 21240070.88
N-Formyl-L-methionine 32972529.03 32670970.49 33334628.19 27600985.34 28977509.79 32657130.78 10863765.71 10820522.88 10200988.9 116494.2033 179944.1497 0
Hippuric acid 144421.7305 168060.751 181273.4495 144624.5142 119202.6365 134335.3007 0 0 48216.6086 0 0 0
Threonic acid 78382.53679 85512.13037 69744.83593 65330.7764 150256.2165 99180.34847 558774.9827 59844.24005 112009.7091 292295.6844 864073.5231 768372.8914
Pyrophosphate 50666525 46633955.22 38820618.12 45313887.71 41841945.09 48976815.17 33140103.97 31502682.68 31448738.04 36777578.84 37940087.97 38829153.09
4-Dodecylbenzenesulfonic Acid 97843000.03 181641914 113997270.6 65081619.29 116791705 217113796 70091423.44 59334217.92 45519973.93 85533937.03 93784637.49 94949352.35
N-Acetylserine 8912769.783 6471705.209 11193141.05 5409176.156 7151495.345 7510154.924 31482658.24 34860435.05 34160800.08 8223218.403 4470367.753 11035166.63
Glucaric acid 823755.3237 805221.7339 878009.3099 1356109.49 970849.5648 833403.293 132251.0862 149913.6638 16582.39318 44328.54658 119004.9001 78966.62514
Estrone-3-glucuronide 8303312.044 8069348.07 8501108.947 7771447.929 7550464.86 7397458.354 5734105.196 5905923.847 5643279.729 5955069.417 5634650.759 5603294.964
N-Acetyl-L-phenylalanine 70044924.19 69148029.95 72993046.94 51189850.55 42869415.3 42015227.11 93681749.85 94367073.52 99531267.83 81711921.7 87782724.62 81522128.62
CyclicAMP/cAMP 21511901.76 24580737.94 26488599.8 29200225.4 28988562.02 22669372.2 8945029.433 9207877.805 9514604.381 8370898.168 9361399.799 9210667.477
L-Malic acid 11993814.1 12128113.19 13281021.46 13026708.18 11932116.82 41739382.45 13568930.85 14730845.7 14504625.47 6409762.116 7487538.071 6481680.47
Kynurenic acid 3226689.965 3000955.359 4249097.242 3313227.318 2799168.192 3020453.097 4515623.436 4849858.798 4486454.861 3112152.074 3471960.521 3408912.983
Gingerol 5726990.836 7414299.538 5138474.957 6414095.242 9397549.567 5592384.356 5220041.111 3381444.49 3506736.834 10429225.04 5709517.64 5574787.548
D-Lactic acid 167427429.8 253595588.6 119797019.3 185607903.4 162854210.9 237984416.5 417542335.6 344329856.8 409060173.7 181235954.1 214603698.8 175467396.9
Glutaric acid 1979452.549 1601490.007 1599856.999 1646824.683 1445071.916 1672994.363 611494.6242 189822.3845 376270.7705 1488570.481 1766480.972 1123587.722
Alanylglycine 10222168.53 8048002.359 6220068.661 25538940.77 17963592.53 32075012.89 8373907.621 7000388.395 8047428.908 19074763.29 25208655.88 22207068.35
Trehalose 6-phosphate 993778.3707 1033909.257 827353.1934 903841.1071 906944.6565 954385.6146 1709604.151 1982351.53 1876267.231 1179342.459 1143081.705 1262216.865
Isovitexin 4147506.281 3811625.185 3995924.227 3827363.539 3875883.799 3423705.299 360964.7156 290654.0462 428836.5778 3025466.426 3365797.583 2995160.343
Cytidine monophosphate 11101444.07 10941903 9970420.263 8930919.309 8902403.383 9478675.387 9838700.047 9741702.387 9843229.862 11027590.89 10785150.47 10754020.23
Acetylcysteine 28070651.76 27141135.96 25509548.28 883608.3197 744593.7734 993960.6718 361901.8279 336705.0001 250775.159 603861.66 378658.2423 775052.7026
D-Alanyl-D-alanine 33974140.21 24042988.05 25547771.85 20341479.79 13386687.2 15482531.94 0 0 218505.8848 11911969.18 20377170.96 11759423.71
Prostaglandin D2 3742793.525 2648901.757 3385127.622 3013933.652 4091779.25 4021353.477 296436.4051 266017.2854 230882.5129 644451.4952 142449.1199 278884.0146
Indoxyl sulfate 8607674.848 7639170.716 8441232.221 8057020.624 8305861.015 8924891.29 1429335.918 1422021.915 962461.0134 1529129.323 1722892.629 1651678.453
(R)-lipoic acid 269604673.6 195863146.3 219058038.9 233501719 247582203.7 275797891.8 200268387.2 164268689.6 149104523.9 193218296.1 189854595.4 196255485.7
Xylitol 6340098.457 5943590.806 5843572.987 914667.8863 955011.9821 1050110.784 0 74267.36898 206786.0042 193017.1288 42473.24095 179650.9926
(-)-Epicatechingallate 0 0 0 97512.88131 0 163703.7169 720241.3083 551452.683 599270.383 1275617.912 1499825.214 1333567.42
2-(Methylamino)benzoic acid 65232057.48 64272791.07 60628976.47 58817710.89 56963865.47 64524919.91 4649673.781 5018505.583 4642942.16 3131670.636 4916117.552 3854402.713
Citraconic acid 701077.9933 522922.1938 479993.7331 3505960.024 3530261.242 3485336.469 4173019.666 4073468.833 3883797.19 3110505.17 3110095.086 3294434.326
D-Ribose 18556620.35 18121877.9 23975586.6 19469710.23 19321623.06 18001825.56 22159873.37 19261146.91 22132929.29 29371547.31 43235670.13 49957469.79
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one 3371804.661 3120234.848 377260.6324 12510046.56 13602756.64 12380838.85 1472876.252 1357698.732 1547335.385 14326629.04 17105923.31 15574949.96
Oxypurinol 379022298.8 408857306.3 402217533.3 66647716.43 69841017.47 72322090.26 34775405.92 29528029 30357820.81 93977040.4 102342014.3 86208481.88
Pseudouridine 3513889.046 3202931.238 3122273.047 1669507.34 3307341.976 3480205.09 11037072.59 10530398.78 11809972.31 3044893.382 3259024.603 2726020.356
H-THR-PHE-OH 16832400.59 17453719.66 17413972.45 15877010.57 16950454.58 18021613.44 107944.5272 130664.8774 148779.7246 5980757.289 6248766.686 5916743.24
Isobutyrylglycine 12309227.76 16539319.68 13408766.07 9771903.9 9534847.999 8835479.973 24207385.87 25655096.45 25358493.75 15545677.85 15370447.97 14918496.45
Formylanthranilic acid 4809750.622 3207652.451 5421738.66 20190028.04 14172831.68 21091446.55 5138885.853 3927411.752 5982198.856 4625534.452 4453002.139 3124802.303
Cholesterol sulfate 400248.0806 873619.2488 477659.3233 429498.1756 645417.4054 464545.5386 89587.77345 0 154331.6059 680084.1669 542242.2969 585208.5185
Maleamic acid 1978671.444 1935412.394 2374408.584 1979863.405 1963076.693 2044344.761 0 0 2268701.19 2022240.725 3104039.826 2013076.9
Hydantoin-5-propionic acid 9920379.476 6792892.012 5957789.877 6851845.799 8171632.458 10190508.4 7217165.377 6567048.305 10099910.2 6457116.658 6806759.013 8474937.993
4-Acetamidobutanoic acid 6957596.586 6886918.8 6498440.752 8541819.638 9376112.007 9898285.333 26380428.85 23251466.98 23584678.05 28574883.49 31578006.19 26968222.81
9,10-DHOME 6315771.575 4980360.529 5802647 1901891.633 1503042.023 1768108.857 91540704.82 90574373.26 81861083.25 37042249.52 39500889.46 37722294.14
Succinic anhydride 215815.8834 304702.1126 4777035.748 4023149.872 4406364.975 227119.6571 7005315.856 6758080.838 184979.292 7303818.943 7097091.123 7092473.022
L-Asparagine 56492553.06 58855654.91 56484939.84 53706982.37 52388781.53 54704958.16 12517692.55 12450499.65 13558974.91 41441961.85 42520971.51 41042425.2
trans-Aconitic acid 41817569.01 40253367.99 36785308.05 30770291.63 29295278.15 32886758.95 111936550.4 111914999.8 109891897 124592494.1 121280297.9 127535510.7
Oxobutanedioic acid 854048.7839 737855.2179 665279.1056 887109.4385 424562.9966 1147056.809 8021862.787 7824365.353 7311922.411 9498365.611 8663191.645 9028158.655
D-Malic acid 205777501.4 206041196.5 199061861.9 223289311.7 224607573.4 225548933.8 364251931.1 369702585 359204863.4 150854625.7 148571526.6 152094130.9
D-Xylose 484881.078 302154.3019 281246.7113 6587720.238 6422187.348 6631754.406 2374662.864 2246202.784 2679554.031 17964848.72 18009327.34 16719562.55
2-Ketobutyric acid 17283010.81 12770832.02 17840918.59 36447600.57 38960761.29 39451511.11 82913513 68239820.95 119280544.3 162432638.9 163297019.6 174268107.9
Glyceraldehyde 37951861.74 62655980.77 28784348.68 29790944.02 27268171.79 26924628.05 74873186.08 64880955.72 95985509.67 41670056.31 45408182.44 39361636
D-Pantothenic acid 40997863.94 41751010.54 43120857.93 82561110.43 86717966.46 84391145.08 69478142.69 77552266.75 95568484.8 101315454.6 97661560.45 91907555.33
L-Leucine 1836152864 1804301581 1757887158 1722285397 1682144970 1394058574 841949884.2 532957603.5 839935206.9 801960644.8 808525393.7 802346376.3
Cyclic GMP 18078313.44 10964957.72 13256761.17 12905397.41 12472796.97 16924883.67 6232364.086 5769407.125 5987839.979 5811881.835 6126449.738 5815090.383
N-Acetyl-L-tyrosine 3424028.453 2774630.616 3423004.265 3417368.732 3453794.927 3423342.698 6236906.493 7143593.216 6053929.639 2392469.567 2385974.033 2163576.291
D-Xylitol 997588.714 0 0 1542889.127 1796811.53 2223370.052 0 0 100942.6646 1300110.81 1265901.465 1140089.388
Salicyluric acid 1094964.017 887967.5904 1367947.855 1988174.654 2281707.55 2126152.326 11835927.89 10928232.83 11199967.41 12022435.58 12513545.99 13176665.74
Glycolic acid 17361997.39 15321223.71 14327205.27 12867067.77 12710835.89 12650411.95 32448501.01 31087504.99 33502831.61 18908308.15 20531421.81 19158353.86
trans-Cinnamic acid 163652330.9 139104369.9 160802481.8 136682843.4 136811733.5 109572029.6 71555823.22 63293707.86 68071815.4 61313527.2 70115248.32 72252509.96
Isocitric acid 29158048.79 33762679.29 29101492.02 20855715.73 19532244.11 23529633.8 76558275.98 21272418.16 19587960 15097925.55 71266009.76 16977671.9
Bisdemethoxycurcumin 644669.9722 548783.1091 436137.1471 468399.8857 416447.6221 914014.981 71382142.12 65523740.89 48900885.39 1591984.64 1557579.132 1536448.341
Glyceric acid 3005352.04 2342388.683 2154516.166 2452269.041 2571259.443 2524086.559 9903929.378 13987793.05 11653541.8 12533341.6 14117625.34 15984158.55
Quinic acid 914620.32 2457183.635 2303265.461 1604538.503 1483467.749 1631457.058 44491806.08 44000369.24 41678262.64 40998230.59 42411423.89 43328394.77
Trehalose 1974068.479 1812508.782 1813384.918 1882856.301 5913193.988 1797037.232 627122.5977 802680.5706 706442.8157 806939.545 613126.9391 721148.2903
2-Methylhippuric acid 24418888.86 26593640.33 27676402.51 34099436.38 38868905.53 31287354.28 266064053.7 282083681.4 289126618.5 270115953 322175115.2 281178707.8
Oxytetracycline 57066.17714 0 41580.03838 321366.6103 177929.479 339530.729 16831569.89 14730038.41 14494352.78 23518164.29 23402388.03 21393322.37
N-Acetyl-L-aspartic acid 26519563.52 25615514.01 27079526.8 17911287.66 16675210 16460733.77 65871555.18 66258359.32 64793255.16 68847461.31 68692113.65 68115968.17
2,4-Dihydroxybenzoic acid 2679614.175 2272035.01 2351977.238 2465199.876 2987039.633 2562810.393 159464.3275 335947.4615 281827.5352 1221571.255 1363588.016 1097290.492
o-Methoxyphenyl sulfate 14446316.04 12005768.09 12903344.73 12256124.88 13416942.99 12754760.61 5355562.015 7107968.663 6924765.842 3828067.789 3964662.575 3826348.799
L-Erythrulose 32660684.31 32235712.51 24229112.91 4285181.553 3482526.64 3278047.9 14444609.07 17438381.55 13795134.57 19814035.6 21588972.05 21678818.04
Glutamylglutamic acid 6243632.411 5893406.812 6259345.311 7055019.404 7187698.874 6369142.975 6254164.086 6746533.841 6653259.902 6232857.093 6933699.298 6059296.83
Rotenone 0 0 0 0 160685.801 40639.90742 463337.3356 749565.5976 885948.1132 0 0 67837.37932
3-Methyl-2-oxopentanoate 7446220.868 6753034.817 25993682.21 402194096.4 430209458.8 451348270.5 13477087.84 13097777.11 13135295 4583874.662 5356283.999 5050533.228
Benzoic acid 86804228.07 80662630.35 73485897.38 36127363.47 37702088.48 40815680.84 13107658.17 13791368.28 12874612.14 28510482.18 30223956.03 33118399.63
9,10-epoxyoctadecanoic acid 401336.6034 310627.9308 276907.9489 1093655.182 2053670.922 1990863.47 35295644.94 33156854.04 34227293.55 12851025.51 13418363.92 12277207.4
Cristacarpin 435226.3334 516900.2513 317180.8791 308242.8912 564790.3624 439780.622 171258.0543 0 0 195682.1258 215880.2333 223482.8734
Dihydrolipoate 1511043.513 1604130.346 2200590.825 2881053.527 920138.4885 2656249.429 10132949.98 11107067.61 9689420.287 8274771.781 8362045.133 8590910.512
L-Gulonolactone 6086277.09 5782165.139 5401987.868 5409112.15 5761266.813 4766444.253 25511125.56 25385111.94 24383824.27 51055907.94 55363248.42 50539911.65
7-Methylxanthine 29881074.74 26389733.48 27933586.53 29823776.65 26307583.77 28502186.67 178832060.7 177141104 147862822.8 143774071.4 150547426.5 149420850.7
Gluconolactone 1814013.021 1486809.898 582034.3505 3040923.583 3381036.672 3485336.621 5639015.063 5723578.102 7036329.117 20034604.02 31892305.18 22660174.52
D-Arabinose 22347811.76 16743581.47 16182134.18 12658079.49 10212156.7 11066127.46 8525708.347 8752523.663 9592936.853 9381912.697 16208560.25 13764371.28
Ketoleucine 10159718.53 7138578.866 7404561.793 4120544.604 4496498.041 4507735.636 4836845.555 6173857.808 4892290.095 0 0 0
D-Glucuronic acid 2980177.902 3201917.665 3044301.989 9234968.74 11532265.28 9606932.603 18140065.17 18157169.35 22974767.98 59132279.25 54494364.94 61116298.71
Marmesin 1804660.407 1235290.048 1382301.244 642087.956 1450351.271 1116291.877 1412277.501 1819052.898 3408318.825 1340917.815 1550991.549 1547865.001
Xanthohumol 427062.2809 500627.5636 322051.2299 273494.557 306569.5327 669063.3842 6893510.225 6454603.924 6990235.007 281720.5846 242842.5073 295318.0893
Astringin 1141660.914 1208193.083 1001705.888 996247.9958 880609.0347 1190116.372 4011571.428 4043693.446 4166496.351 3549806.323 3342169.8 2349755.959
Alpha-Hydroxyisobutyric acid 3491974.819 2992050.376 3544692.11 2611014.695 1306386.526 2589705.903 3513652.359 3808259.656 3911620.849 2476867.207 2329076.647 2335064.97
Pyrrolidonecarboxylic acid 27109412.31 29487655 26805945.21 23202943.15 23255876.19 22077425.37 18445247.04 18013976.82 18007248.9 19296550.47 19773882.13 18687406.63
Hydrocortisone 654186.2988 367211.7353 1835875.622 6154044.528 6457192.665 5260167.322 5141310.953 5348895.415 1135712.201 101161054.3 107611193.4 90970250.64
N-Acetylglutamine 3825969.721 2808869.814 2638718.952 2248953.006 2511372.899 2436689.056 91680.64112 1521571.453 1636900.822 1139196.692 2647893.62 2147880.875
Cosmosiin 67308.52518 0 58695.3738 3694886.25 4217355.926 4777898.785 0 0 0 266205.2171 171977.2739 129456.9995
Oxoadipic acid 46441614.53 47011096.35 44847972.25 1782877.994 1648751.929 2441772.794 2584920.759 2620188.978 2421528.793 2153418.785 2067167.392 1956683.585
Caproic acid 17485234.27 17061747.59 18955241.24 15912581.04 14888326.87 15663432.85 6896721.186 11544055.01 7275913.081 7941065.26 10904437.43 9261282.181
D-Xylulose 3907606.147 4755058.224 3580177.649 4715504.188 3466779.188 4932775.275 8767335.003 6983940.849 7220320.055 5974631.632 8093049.665 8890688.68
Cucurbitacin B 110938.657 54703.32599 78056.42547 249569.562 571980.8085 605915.7862 0 0 0 811360.1528 1091702.204 1055196.812
L-Cysteine 2631713.591 2562083.849 2451244.598 149974.3336 133550.4905 147962.0179 0 0 11684.32527 34440.09079 0 30633.42949
Shikimic acid 4148618.651 4340590.804 4176122.227 2783113.732 2032370.148 2540907.763 1559006.584 1663568.056 1808085.765 565079.5778 600223.522 549135.2879
N-Formyl-L-aspartate 5243937.757 4201879.886 4908652.324 5567514.763 5483619.46 4970668.546 13706497.48 14976083.45 13655685.44 17531060.84 17263474.71 17318472.08
Paeonoside 0 0 0 0 63424.92268 0 26236998.04 30168894.94 22157814.44 206676.1841 241387.7413 268543.4452
2-Hydroxy-2-methylbutyric acid 7640506.991 5676602.855 5887340.082 1965692.04 1234370.35 1517909.529 2028586.696 1915448.656 1521966.887 1223345.949 2231087.572 1460771.511
7-Methylguanine 5593848.325 3658479.792 5077332.477 1818193.17 2175307.243 3235285.475 7219572.573 7454963.114 7557498.87 7921119.074 7883457.9 7906988.116
Leucinic acid 0 0 0 0 0 0 18553861.78 17689640.27 15063617.82 3330608.806 1508218.122 4103731.981
gamma-Glutamylalanine 88108.59586 336581.2785 237794.5694 561775.1767 219313.9538 530794.5998 1787466.439 1762457.894 1693904.472 1628101.726 1847626.488 1584837.636
N-Acetylornithine 14027963.44 11848713.89 12186297.82 12080488.32 12752360.77 12194131.64 8627090.601 9000140.055 7205513.945 8057910.865 8178885.457 8537201.253
4-Nitrocatechol 1747732.948 1696636.825 1792720.01 1487552.094 833367.9118 1024134.395 12740052.01 12915272.1 11787634.02 11663537.75 11883858.95 11203697.72
3'-O-Methylguanosine 2759419.473 2747463.337 2892005.611 2014033.413 2193519.052 2196528.268 21847532.97 20490293.71 19773292.17 2568912.627 2571483.832 2373320.425
Glutamylthreonine 29425311.05 28889106.93 29410749.55 31306251.18 31099543.92 30105003.4 1289547.222 1736037.51 1302572.206 11187436.69 10718883.27 10608723.75
Fructose-1P 63696446.41 60750536.96 62944555.75 76400700.08 75562446.02 78568322.94 27553335.32 27195239.85 27765485.85 34006473.93 33031426.84 33898698.51
Alantolactone 172168082 173769543.2 155873221.5 187856228.3 197930421.2 194333318.6 12471820.69 12215690.97 15094099.97 55194487.67 58035784.32 160410275.5
L-Sorbose 190201274.4 132672636.1 100804075.4 110846372.4 140674439.5 171187440.1 281527005.5 127642553 161809247.7 380380602.9 344922219.8 397261341
L-Rhamnose 10245769.39 10869910.86 9886840.021 10658825.76 5516743.089 5641066.131 4501708.482 3797987.131 4763365.041 2195469.673 2807632.841 2068923.741
Scopolin 0 0 22451.88114 256682.3536 240501.3447 77099.23876 357793.3544 694510.2468 416209.9957 376242.1699 893934.7643 461125.5977
H-PHE-PRO-OH 23716109 23464315.71 26134479.25 32218950.34 33133660.46 32713257.85 712381.4923 421273.3347 692657.8419 9833472.318 10649299.26 10064609.87
Cortodoxone 18829238.58 20708149.65 18570739.03 27250712.5 50100918.63 30405068.15 25416334.26 23226782.84 26583093.29 99025332.35 92196515.72 103135539.1
D-Gluconic acid 2821562.013 2650507.184 2937097.295 15935866.26 17709269.85 15414056.83 1783099.867 1750736.127 2074521.063 3898965.452 2940050.676 3067455.951
Isomaltose 146362265.3 141531580.3 149335863.7 203294045.3 201661499.5 200130277.7 2979356.992 2536074.341 2950390.702 35759505.04 35015816.08 34092133.78
N2-gamma-Glutamylglutamine 3416327.876 3473202.598 3880136.229 14171582.74 14312931 14843757.01 5168230.503 5327688.508 5135769.399 8112479.432 8440212.899 7847600.06
Benzoylformic acid 141950.7019 70510.79049 942780.9395 22799050.91 22466540.04 21905340.59 1252139.199 852587.3355 851399.6128 1140134.485 1190319.695 1167692.131
o-Cresol 4234310.926 4660132.351 3969031.077 4190839.812 4655796.593 4562271.367 2763151.266 2391754.341 2274837.758 2635574.37 2513726.64 2398275.988
L-dihydroorotate 10696548 11793643.09 11311685.63 1342660.987 1551530.266 768591.7348 17236828.09 15246998.48 15214023.04 107337.9556 519449.2812 313743.6245
Cyclic guanosine monophosphate 1091774.804 1185748.844 1166214.882 1143970.887 1036763.316 1245988.564 134099.251 112572.4865 139828.2513 461191.9874 514514.3448 419661.1175
(E)-3-(4-Hydroxyphenyl)-2-propenal 43634696.16 39938453.57 38573424.34 10570251.98 10456707.93 10992685.51 363627080.7 414942877.7 347864610.4 14824001.97 14958824.81 16645683.01
Mulberrofuran A 5002003.526 4548232.049 5032152.682 10656728.48 6051683.082 6115287.139 869015.5256 637944.0159 702702.3085 305924.9928 337773.0158 354220.0875
Epsilon-(gamma-Glutamyl)-lysine 8493115.368 8023176.186 7534783.462 12471123.25 12317421.36 12923343.87 1197100.863 1660555.905 1532311.833 940764.962 2154194.347 1632606.333
Bergapten 6808060.972 6944896.091 7973469.811 17996201.2 21930592.19 14994302.13 30453275.27 32113433.61 28698481.8 29679083.02 34094735.23 36903199.76
Paliperidone 12405081.94 14153747.08 13082394.36 11016783.88 18807045.89 12349499.09 13546224.8 13267531.65 15772587.11 24524815.89 22148358.18 27108394.66
Indole-3-butyric acid 2787391.383 8294414.372 4045213.697 12381119.38 3040532.569 14872211.15 2379181.352 2492572.654 1503067.332 3199624.494 3266663.783 4453102.4
Oxidized glutathione 169150.5211 257541.3954 185377.0021 87688.4926 23414.84954 104419.5787 300502.0516 428707.4172 340269.7524 367731.1192 305017.9 434792.862
Maltopentaose 306745.0212 123883.9127 203335.2499 218890.7684 222664.571 233410.7469 17513.68767 0 18370.64036 0 0 13636.62829
15-KETE 5811637.558 5828549.259 5867559.782 7104433.804 6808368.473 8044617.861 19178727.6 31027385.35 31348443.77 39316279.53 40092989.43 40067450.25
Linoleic acid 1046513.81 937192.1056 1229411.058 2628316.271 3036268.015 2652080.387 36926832.59 37573669.4 31986375.52 22021597.45 20534452.1 42483257.5
O-Desmethylnaproxen 163246258 97063184.76 116055999.2 96052187.7 78175292.13 123118359.3 5703299.109 5224002.147 5454410.969 19136074.88 23603102.3 18422246.23
Dide-O-methylsimmondsin 5001311.64 3652060.382 19161279.14 202780835 216658110.1 166546745.6 3383906.401 2851121.32 31292343.17 294662866.9 328529255.8 331550807.8
Stachyose 803828.8322 819410.8605 846846.3616 1069039.113 693032.503 719159.3596 111873.6269 86720.41235 135733.955 40640.5212 29345.94767 75330.07758
3,7-Dimethyluric acid 19870307.85 18377416.43 31168563.53 251279252.9 251447796.9 244832927.1 49474587.09 49217470.86 52568480.04 114463234.4 111873475.8 112559661.2
(R)-Kawain 13460836.95 10772902.13 14282520.83 10279417.48 9618504.232 9314083.13 6494802.047 6840758.292 4275945.85 7097119.648 7330823.432 7164779.841
p-Anisic acid 30920442.22 26053182.9 26676743.57 10445339.15 10887877.56 12328149.32 2329161.976 1035625.77 752018.8597 2222542.686 4199474.199 2293167.732
Biotin 8076079.488 8576329.4 7533937.809 999870.9135 1569158.341 1366572.282 24130064.88 22746659.98 22497908.27 31855699.04 33253602.8 34798101.63
(-)-Epigallocatechin 1036176.654 630238.2405 542048.0162 987523.8586 869493.5445 1099746.139 152483.6182 22528.94434 145807.0068 210761.6008 172347.809 207121.9923
N-Acetyl-L-methionine 108320218 101298477.9 104688192.3 42060114.76 41493177.1 47303222.39 14052666.7 13870506.87 12542922.97 221779.2064 253163.3411 6548111.414
D-Glutamic acid 20182481.56 23758295.89 19749734.93 18780601.5 21195040.68 15323486.76 33596811.78 32768690.39 34413222.15 45691276.75 41726384.61 44018645.41
3-Hydroxyisovaleric acid 0 0 108663.8255 0 0 0 1025064.647 938039.2022 1152910.242 0 0 0
beta-Alanine 176050508.5 146076441.6 139362065.2 126426673.4 147711637.9 155353507.2 138663889.1 113296275.8 116061426.7 138389071.2 133643376.5 150472442.2
Diaminopimelic acid 56948968.54 39954922.77 48686579.94 35556549.15 29227418.19 34805699.45 266978.5453 302963.4852 571820.6556 18273391.71 31298145.48 179058.6722
Deoxyuridine 2895061.752 2993346.375 2827276.711 6048628.204 6803276.35 6920012.535 2348905.652 1096890.423 1657041.747 35827591.78 40847577.87 39087433.72
Uridine 5'-monophosphate 16042375.71 16234894.67 15360615.02 14061944.26 13811213.79 14710376.95 15381984.72 15037091.71 15376866.68 16635890.51 17135327.26 17037755.27
3,4-Dihydroxyhydrocinnamic acid 12498367.35 13109069.58 12752373.81 7292573.34 6957293.517 7080053.432 307141437.1 325683446.3 293075360.3 4221577.95 4844824.959 4473280.252
Gentisaldehyde 2825803.202 2911358.436 3371358.325 2604379.273 2520922.324 2909898.965 7995555.958 8162440.203 8134187.542 8703986.355 9419393 9443966.634
Cortisone 2859564.769 3441250.614 5194577.609 4925603.513 3977822.056 1845202.917 4371356.305 4346442.86 5725041.209 3967539.119 7074490.23 5091414.384
N-Acetyl-5-hydroxytryptamine 24299604.49 22570918.51 23166942.75 23993481.33 24005250.23 26147952.54 2098989.666 2626229.765 2047782.752 5668379.39 5919901.647 5787935.235
L-3-Phenyllactic acid 2612594.749 2113806.913 2448643.911 0 0 368054.4789 28330201.7 31130089.8 27442219.41 7732527.22 8945990.809 8822694.457
3,3',4'5-Tetrahydroxystilbene 788469.225 626773.285 1060347.5 4547207.178 4629319.286 6706074.859 116579.1414 146094.0614 137843.5471 566029.3446 605057.6266 446988.9322
Raffinose 12296174.41 11493598.13 11178811.18 11471490.79 11720688.25 11483090.53 681835.0625 510250.8707 782366.832 402837.561 501272.9889 610483.0073
4-Aminohippuric acid 277124.1771 344891.6212 337693.0075 303630.3417 295243.3979 327218.6138 172947.3842 162932.6081 166917.9879 241171.5434 260652.3682 255024.2939
Phenylacetylglycine 1550744.704 2031148.724 1774946.463 984884.2159 1119117.715 949363.5354 485955.9978 2644296.147 2180053.81 1599078.83 2029195.987 1720462.49
O-Acetylserine 454893.1764 70526.98389 267298.3661 0 181786.7596 144720.9502 0 0 0 0 0 0
Palmitic acid 64708502.75 66085388.62 67266435.68 68073632.09 69328756.89 100480861.5 34587727.55 30651285.58 28703962.26 54747406.85 49854498.1 60746141.89
Pelargonic acid 21612910.61 15058189.42 14751826.01 13532070.7 17254455.87 62620447.17 15987476.22 60088606.51 68784141.61 15191607.46 11093461.02 53419011.05
L-Isoleucine 24319961.94 22031437.43 17976356.58 7852041.237 16491529.07 12645893.55 22841496.71 17727048.56 15194939.61 18642822.64 21513561.88 17271553.97
Quinolinic acid 457490.1053 414625.8744 487267.2361 484941.0041 375141.9792 475768.1998 240642.7315 349929.674 615583.9434 991291.6547 1854298.46 1541470.749
Stearic acid 41280877.84 1691713.381 42699957.94 34839114.81 42804514.8 2879963.434 32173700.09 53754705 24707412.92 27883158.61 27267674.83 36542470.12
L-Allothreonine 206043.6845 243261.8205 240927.0875 162993.0868 0 0 0 220277.3442 61475.11499 261476.8525 707448.1228 461808.938
L-Fucose 1107071.541 710572.861 878167.2986 973986.7275 924709.1317 1238036.115 173353.5598 762880.153 792943.0237 1126507.631 1783388.344 1607233.096
Capric acid 17791843.65 13853087.27 15064147.01 37745468.4 32882899.7 31833197.44 6823637.599 5633618.714 5894024.34 6916598.45 5258371.102 5876015.479
But-2-enoic acid 6164525.87 5050844.723 1599066.49 4382467.24 5056114.593 4921916.06 12416387.27 11852941.21 10591640.88 8546449.912 8914101.063 8764566.246
allo-inositol 50339874.24 47916220.23 55979777.14 51535426.05 47260703.59 52267234.1 34889347.76 39813534 32808997.06 34395974.23 32097686.04 43477970.97
3-Methyluridine 5401532.284 4095912.318 3164127.715 7941498.741 8503230.399 10724904.55 879257.0557 728379.8484 665563.5051 2126752.903 1496988.978 2018887.586
2-Methylguanosine 551190.1462 386524.6781 247619.561 247890.6285 341257.5079 497826.7396 682111.3808 752710.5059 779302.3643 901079.399 794892.4027 2551665.653
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid 2901695.353 2761222.1 3128881.625 6243678.172 5936970.441 6314433.79 5258285.418 4728293.248 4185994.167 3264313.83 3803107.068 3715658.861
2-Furoic acid 1385883.62 1263785.081 1201305.172 1322357.371 1534843.942 2785266.809 3340800.233 3058953.484 3663764.487 3220396.593 3787336.902 2580449.738
2-Acetylpyrrole 45779.95302 0 35653.35763 87381.44309 51650.17604 87516.86125 321112.3087 247349.6733 264705.3352 169519.6412 268270.5844 254060.9691
7-Methylguanosine 93563.64113 208026.314 87020.70736 287577.1211 195549.709 249416.7099 297365.7549 298732.1605 321247.7237 5484882.333 5219387.685 5150561.898
13-L-Hydroperoxylinoleic acid 2480516.25 3283535.07 3132646.198 3494878.724 2665301.129 3800145.26 12412851.74 10948253.42 10541804.21 7143257.73 9139264.439 7934511.868
Enalaprilat 2929745.195 2952125.066 2544955.355 2894105.607 2526438.034 2766054.042 0 0 0 29867.39136 0 0
Salicin 273186.3301 395932.3988 182719.6266 447698.1036 272835.2234 265262.8665 258883.9877 234974.8976 175785.4102 170846.3066 203564.9735 223276.9987
13S-hydroxyoctadecadienoic acid 70927.6162 238776.09 692429.868 1220566.07 2341708.222 1096030.63 7713863.739 7255878.941 7940662.877 3961071.919 4510643.105 4066332.692
2-Pyridylacetic acid 1544396.02 1509162.445 1812926.459 1648753.898 2108312.5 1247392.861 4535841.186 4780571.511 5567077.484 5206753.275 5785879.588 5459956.865
L-2-Hydroxyglutaric acid 1436271.863 1382462.859 912472.7656 1310224.256 2597775.789 2339336.271 13966453.57 16443368.22 14081298.2 12494385.7 12174494.51 17680026.15
Thymidine 5780148.216 5833371.397 5658713.668 5455554.847 5548915.382 5551273.601 4110542.853 4094689.999 7514271.632 5444179.512 5302567.445 5798517.854
D-Tryptophan 64639976.64 65218330.09 67224945.6 62770680.71 56535114.75 62871531.21 7052167.163 6866934.083 6709008.35 8935718.5 9268609.032 12289701.52
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 87320.86673 9330.05765 4049.092711 192685.063 158017.3145 26271.11259 163130.6275 146266.9251 31180.39935 144944.1012 174171.3352 94214.2794
Dihydroxyacetone (dimer) 52442650.92 48942228.53 56217099.88 133037089.4 144458899 131181477.8 231737757.4 368786772.1 407196146.9 450824243.7 840344470.3 526546224.9
L-Arabitol 1722642.226 1627803.821 1180339.462 4079280.963 4045393.347 4643331.874 1740409.991 1392530.123 1608423.214 2316149.451 2215064.677 2334461.29
4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid 1234369.88 1065922.589 1016283.268 1036605.841 986243.3228 1039304.575 1351009.668 1313486.826 1274921.005 1316023.465 1264964.049 1379502.996
Mandelic acid 43741.62542 39522.56238 53937.69793 317620.7657 212097.4772 274175.4862 2455215.03 2217775.677 2382416.188 2013555.479 2197192.442 2093203.344
Beta-Tyrosine 1766891.228 2064188.979 1628944.873 1255307.536 2088760.171 903447.3088 1508146.21 1319334.207 332667.6462 1493122.529 1104172.139 986910.3686
(+)-Gallocatechin 6624008.846 6504286.034 3013610.027 127238152.5 136554832.9 127370911.8 42343661.48 38823798.15 41348177.47 37722689.59 38441928.35 28647514.98
Propionic acid 38964180.71 39370441.09 39116008.74 42377630.06 43409501.16 41857105.11 24160006.82 23689021.46 24415407.96 26494867.8 24045168.37 24853348.35
2-Furoylglycine 4676612.92 4028361.872 4420938.297 2558311.316 1980841.267 2159596.672 3474179.992 3465642.861 3652847.174 3071644.304 3908625.309 3229004.6
Carnosol 5759138.197 4832466.468 5774197.215 9075136.552 9469305.081 10009183.09 194023.391 409092.3732 0 3654251.135 3517476.945 3430654.242
Tiglylglycine 407732.7151 367191.009 306182.6302 305598.2799 364928.7945 362477.8027 403931.0236 317356.254 359972.2895 389047.0509 359191.6747 360268.2093
2',6'-Dihydroxy-4'-methoxyacetophenone 9915298.25 9106318.329 10117564.84 5411715.897 5723988.138 5614466.486 53463454.87 52321632.27 52796496.48 53762320.21 57052755.38 56884839.5
N-methyl-L-glutamic Acid 19493419.43 17983057.76 20522111.6 18236904.85 17969685.56 17001519.25 42960158.34 44404687.52 45861364.24 24667828.25 23135276.78 22893142.07
Hexamethylquercetagetin 293577537.4 274473803.3 287518597.8 362090218 330332471.4 326415047.2 1109852.526 1030523.003 5456915.186 220104804.3 221714722.4 212315505.3
Adipic acid 12375461.51 12878255.18 16895645.57 16664214.89 17057477.29 9482845.222 811419.0083 831529.5049 780190.5266 1141968.4 1054738.438 730331.0027
p-Cresol sulfate 159672282.9 135599496.3 143379126.9 141695149.4 157316413.9 151386510.2 2490957921 3170837030 4506925835 38935602.17 38827883.85 39075572.85
4-Acetylbutyrate 4818529.932 2796954.491 2554303.216 2955528.229 2560082.751 2897469.499 0 1778130.042 0 0 0 0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name rtmed mzmed
Pyruvic acid 137.671 87.00894253
cis,cis-Muconic acid 206.865 141.0173306
Allopurinol-1-ribonucleoside 129.119 267.0735149
Hydrogen phosphate 264.986 96.96971219
2-Hydroxy-3-methylbutyric acid 67.3991 117.0560123
Maleic acid 234.262 115.0039713
(R)-3-Hydroxybutyric acid 141.069 103.040172
Glucose 6-phosphate 269.248 259.0225247
Pyrrole-2-carboxylic acid 103.407 110.0248811
N-Acetylglycine 172.14 116.0355748
beta-Hydroxypyruvic acid 221.229 103.0038166
N-Acetyl-L-alanine 153.618 130.0512753
Hypoxanthine 87.8067 135.0314808
Itaconic acid 39.8205 129.0194398
L-Serine 221.278 104.0356159
Citric acid 276.68 191.0197501
2-Ethyl-2-Hydroxybutyric acid 48.6015 131.0715786
2-Hydroxybutyric acid 103.247 103.0401744
L-Glutamic acid 231.646 146.0461319
Uridine 79.4795 243.062293
Cytidine 2',3'-cyclic phosphate 195.437 304.0341668
Methylsuccinic acid 215.085 131.035144
L-Aspartic acid 258.7415 132.0304869
Succinic acid semialdehyde 223.473 101.0245678
1-deoxy-1-(N6-lysino)-D-fructose 319.0335 132.0305111
3-Furoic acid 262.424 111.0090058
Indoleacetaldehyde 19.1112 158.0612434
L-Lactic acid 133.722 89.02446134
Guanine 138.377 150.0424351
Mevalonic acid 141.6355 147.0666592
L-Malic acid 258.021 133.014665
Taurine 178.557 124.0077733
Acetylleucine 113.868 172.0982987
2-Keto-3-deoxy-D-gluconic acid 179.331 177.0406039
Uracil 80.54305 111.0202025
Isonicotinic acid 134.378 122.0250953
Mesylate 57.94125 94.98106951
Ascorbic acid 217.395 175.0250857
N-Acetylvaline 161.089 158.0826928
D-Glucaric acid 249.353 209.0308221
Orotate 138.373 155.0102436
Oxoglutaric acid 217.43 145.0146695
L-Arginine 289.397 173.1046033
4-Pyridoxic acid 24.9242 182.046204
D-Fructose 158.126 179.056545
N-Acetyl-glucosamine 1-phosphate 254.477 300.0491691
Erythrulose 17.5665 165.0412146
N-Acetylglutamic acid 226.971 188.0569583
Succinic acid 261.8905 117.0195555
Phenyllactic acid 41.8418 165.0558259
Indolelactic acid 66.8677 204.0672636
Cytidine 144.947 242.0788317
5-Hydroxy-L-tryptophan 41.2693 219.0776126
Succinylacetone 50.355 157.0510733
Citramalic acid 292.4425 147.0303083
3-Hydroxymethylglutaric acid 181.758 161.0460288
Methylmalonic acid 226.728 117.0195504
D-Erythrose 4-phosphate 258.12 199.0018429
2-Oxovaleric acid 32.757 115.0402609
N-Formyl-L-methionine 113.934 176.03901
Hippuric acid 97.64765 178.0513659
Threonic acid 155.037 135.0300478
Pyrophosphate 265.327 176.9361176
4-Dodecylbenzenesulfonic Acid 16.1803 325.1842159
N-Acetylserine 182.5645 146.0461179
Glucaric acid 293.671 209.0308588
Estrone-3-glucuronide 291.369 445.1928483
N-Acetyl-L-phenylalanine 101.279 206.0825685
CyclicAMP/cAMP 165.234 328.0460088
L-Malic acid 292.777 133.0146506
Kynurenic acid 104.135 188.0355425
Gingerol 15.0059 293.1797617
D-Lactic acid 308.592 89.02451809
Glutaric acid 258.029 131.0351471
Alanylglycine 201.3235 145.0622281
Trehalose 6-phosphate 277.332 421.0761685
Isovitexin 237.967 431.10535
Cytidine monophosphate 251.204 322.0448367
Acetylcysteine 121.206 162.0234488
D-Alanyl-D-alanine 193.4465 159.0779449
Prostaglandin D2 25.8914 351.2220091
Indoxyl sulfate 16.7895 212.002979
(R)-lipoic acid 206.831 223.0200726
Xylitol 119.247 151.0614923
(-)-Epicatechingallate 127.802 441.0895929
2-(Methylamino)benzoic acid 44.002 150.0564511
Citraconic acid 215.8 129.0196077
D-Ribose 175.825 149.0457312
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one 153.541 299.0986562
Oxypurinol 127.1125 151.0263641
Pseudouridine 145.557 243.0631066
H-THR-PHE-OH 138.974 265.1197572
Isobutyrylglycine 214.168 190.0726119
Formylanthranilic acid 36.2115 164.0355393
Cholesterol sulfate 15.0059 465.305536
Maleamic acid 221.456 114.0200323
Hydantoin-5-propionic acid 205.489 171.0468928
4-Acetamidobutanoic acid 127.804 144.0667338
9,10-DHOME 36.8627 313.2389354
Succinic anhydride 252.636 99.00779365
L-Asparagine 220.815 131.0463975
trans-Aconitic acid 261.731 173.0096439
Oxobutanedioic acid 262.604 130.9987581
D-Malic acid 234.262 133.0145729
D-Xylose 157.498 149.0456776
2-Ketobutyric acid 177.917 101.0245672
Glyceraldehyde 71.2279 89.02452397
D-Pantothenic acid 166.94 218.1039398
L-Leucine 164.1375 130.0874864
Cyclic GMP 196.115 344.0402536
N-Acetyl-L-tyrosine 107.2125 222.0775755
D-Xylitol 135.699 151.0614569
Salicyluric acid 19.1112 194.0464267
Glycolic acid 100.619 75.00888564
trans-Cinnamic acid 157.886 147.0453226
Isocitric acid 279.3555 173.0096564
Bisdemethoxycurcumin 41.81035 353.101864
Glyceric acid 90.406 105.0194449
Quinic acid 26.0935 191.0562281
Trehalose 267.274 341.1102177
2-Methylhippuric acid 92.5434 192.0672508
Oxytetracycline 115.065 459.1372438
N-Acetyl-L-aspartic acid 230.0905 174.0412184
2,4-Dihydroxybenzoic acid 15.89585 153.0196396
o-Methoxyphenyl sulfate 14.8165 203.0025842
L-Erythrulose 37.5785 119.0351906
Glutamylglutamic acid 230.703 275.0890417
Rotenone 46.5371 393.130684
3-Methyl-2-oxopentanoate 28.58365 129.0559219
Benzoic acid 46.8015 121.0297798
9,10-epoxyoctadecanoic acid 27.6417 297.2443213
Cristacarpin 137.08 353.1340459
Dihydrolipoate 38.90605 207.0515676
L-Gulonolactone 94.7491 177.0405894
7-Methylxanthine 210.83 165.0405753
Gluconolactone 46.3259 177.0405906
D-Arabinose 192.25 149.0456632
Ketoleucine 49.9711 129.0558894
D-Glucuronic acid 168.38 193.0357477
Marmesin 28.7199 245.0932073
Xanthohumol 47.4357 353.1457359
Astringin 289.5485 405.1282714
Alpha-Hydroxyisobutyric acid 165.659 103.0401835
Pyrrolidonecarboxylic acid 231.548 128.0356401
Hydrocortisone 156.84 407.2039491
N-Acetylglutamine 190.32 187.0726642
Cosmosiin 42.15415 431.0997671
Oxoadipic acid 116.8955 159.0303983
Caproic acid 38.6848 115.076552
D-Xylulose 111.8955 149.0456802
Cucurbitacin B 153.33 617.340992
L-Cysteine 121.774 120.0126836
Shikimic acid 217.36 173.0458784
N-Formyl-L-aspartate 232.318 160.025571
Paeonoside 41.0221 327.1087488
2-Hydroxy-2-methylbutyric acid 192.909 163.0614833
7-Methylguanine 103.8845 164.0582246
Leucinic acid 90.9999 131.0716017
gamma-Glutamylalanine 216.82 217.0830205
N-Acetylornithine 211.521 173.0936621
4-Nitrocatechol 104.337 154.0149643
3'-O-Methylguanosine 115.8515 296.1007263
Glutamylthreonine 234.652 247.0937079
Fructose-1P 229.6 179.056531
Alantolactone 147.153 231.1354614
L-Sorbose 204.834 179.056532
L-Rhamnose 175.282 163.0614962
Scopolin 82.9763 399.0861267
H-PHE-PRO-OH 145.646 261.1253404
Cortodoxone 151.714 391.2087198
D-Gluconic acid 292.109 195.0511943
Isomaltose 229.415 341.1102503
N2-gamma-Glutamylglutamine 240.722 274.1046175
Benzoylformic acid 27.3771 149.0248853
o-Cresol 26.4719 107.0503065
L-dihydroorotate 176.956 157.025823
Cyclic guanosine monophosphate 248.675 344.0403377
(E)-3-(4-Hydroxyphenyl)-2-propenal 41.93905 147.0453063
Mulberrofuran A 123.755 391.1852528
Epsilon-(gamma-Glutamyl)-lysine 262.002 274.1413972
Bergapten 176.773 215.0333671
Paliperidone 174.093 425.2042078
Indole-3-butyric acid 37.9322 248.086614
Oxidized glutathione 278.014 611.1455351
Maltopentaose 286.795 827.2698898
15-KETE 236.8105 304.1041399
Linoleic acid 20.8087 279.2329442
O-Desmethylnaproxen 195.5455 215.0675278
Dide-O-methylsimmondsin 157.7515 344.1360595
Stachyose 280.716 665.2161772
3,7-Dimethyluric acid 218.78 195.0512521
(R)-Kawain 208.184 229.0810457
p-Anisic acid 39.9534 151.0403146
Biotin 55.2348 243.0813971
(-)-Epigallocatechin 125.714 305.0786593
N-Acetyl-L-methionine 116.1675 190.0545325
D-Glutamic acid 169.538 146.0461232
3-Hydroxyisovaleric acid 144.908 117.0559931
beta-Alanine 205.527 88.04059127
Diaminopimelic acid 194.419 189.0887017
Deoxyuridine 47.2031 227.0677398
Uridine 5'-monophosphate 241.552 323.0286927
3,4-Dihydroxyhydrocinnamic acid 106.727 181.0508671
Gentisaldehyde 100.602 137.0245665
Cortisone 176.928 359.1944217
N-Acetyl-5-hydroxytryptamine 42.1956 263.1041542
L-3-Phenyllactic acid 62.1882 165.0672238
3,3',4'5-Tetrahydroxystilbene 258.8595 243.0631909
Raffinose 267.035 503.1623497
4-Aminohippuric acid 238.6815 239.0655951
Phenylacetylglycine 29.6411 192.0670778
O-Acetylserine 70.8759 146.0500888
Palmitic acid 24.147 255.2331632
Pelargonic acid 24.12535 157.1238871
L-Isoleucine 72.39365 130.0874704
Quinolinic acid 11.39765 166.0150427
Stearic acid 22.6075 283.2648209
L-Allothreonine 49.46385 118.051099
L-Fucose 46.9512 163.0594362
Capric acid 27.3474 171.1394135
But-2-enoic acid 107.963 85.02965068
allo-inositol 111.836 179.0565545
3-Methyluridine 205.505 257.0759323
2-Methylguanosine 225.3425 296.0944926
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid 27.0476 197.0461022
2-Furoic acid 89.5449 111.0090091
2-Acetylpyrrole 223.411 108.0457088
7-Methylguanosine 151.571 296.0992245
13-L-Hydroperoxylinoleic acid 35.35045 311.2235476
Enalaprilat 256.696 347.1575781
Salicin 257.6475 271.0580612
13S-hydroxyoctadecadienoic acid 27.8108 295.2283065
2-Pyridylacetic acid 27.8808 136.0407538
L-2-Hydroxyglutaric acid 35.736 147.030285
Thymidine 170.8655 241.0832976
D-Tryptophan 35.19185 203.0832759
2-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 6.005415 341.1102064
Dihydroxyacetone (dimer) 181.857 179.056531
L-Arabitol 49.0511 151.0614406
4-O-alpha-D-Galactopyranuronosyl-D-galacturonic acid 294.1065 369.0588502
Mandelic acid 116.5225 151.0403094
Beta-Tyrosine 112.2485 180.0601347
(+)-Gallocatechin 87.2506 305.0679957
Propionic acid 226.729 73.0296519
2-Furoylglycine 71.8914 168.0339284
Carnosol 40.97005 329.1721751
Tiglylglycine 7.19087 156.0669913
2',6'-Dihydroxy-4'-methoxyacetophenone 26.1289 181.0508683
N-methyl-L-glutamic Acid 164.727 160.0620163
Hexamethylquercetagetin 234.33 401.130691
Adipic acid 68.0585 145.0508216
p-Cresol sulfate 15.4315 187.0074849
4-Acetylbutyrate 104.45 129.0558833
METABOLITES_END
#END