#METABOLOMICS WORKBENCH brown_kirsty_20220926_151031 DATATRACK_ID:3477 STUDY_ID:ST002287 ANALYSIS_ID:AN003739 PROJECT_ID:PR001467 VERSION 1 CREATED_ON September 28, 2022, 6:18 am #PROJECT PR:PROJECT_TITLE Enhanced systemic commensal E. coli immunogenicity through minor alteration of PR:PROJECT_TITLE the metabolic profile PR:PROJECT_SUMMARY LC-MS profiles of supernatant and cell pellet of bacterial culture from PR:PROJECT_SUMMARY commensal E. coli strains with different immunogenicity. PR:INSTITUTE University of Calgary PR:DEPARTMENT Microbiology and Infectious Disease PR:LABORATORY Geuking PR:LAST_NAME Brown PR:FIRST_NAME Kirsty PR:ADDRESS HSC 1729, 3330 Hospital Dr NW PR:EMAIL kirsty.brown12@gmail.com PR:PHONE 250 869 2232 PR:FUNDING_SOURCE Canadian Institute of Health Research PR:PUBLICATIONS Enhanced systemic commensal E. coli immunogenicity through minor alteration of PR:PUBLICATIONS the metabolic profile PR:CONTRIBUTORS Regula Burkhard1, Mia Koegler1, Kirsty Brown2, Kirsten Wilson1, Lukas Mager2, PR:CONTRIBUTORS Amanda Zucoloto2, Carolyn Thomson2, Roopa Hebbandi Nanjundappa1, Braedon PR:CONTRIBUTORS McDonald1,3,4, Kathy D. McCoy2,3,4, and Markus B. Geuking1,3,4,* #STUDY ST:STUDY_TITLE Enhanced systemic commensal E. coli immunogenicity through minor alteration of ST:STUDY_TITLE the metabolic profile ST:STUDY_SUMMARY LC-MS data from the supernatant and cell pellet of cultured commensal E. coli ST:STUDY_SUMMARY with and without mutations in outer membrane porin C ST:INSTITUTE University of Calgary ST:DEPARTMENT Microbiology and Infectious Disease ST:LABORATORY Geuking ST:LAST_NAME Brown ST:FIRST_NAME Kirsty ST:ADDRESS HSC 1729, 3330 Hospital Dr NW ST:EMAIL kirsty.brown1@ucalgary.ca ST:PHONE 2508692232 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Escherichia coli SU:TAXONOMY_ID 562 #FACTORS #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 - SN_GP61_1_1 sample_site:SN | strain:GP61 | biologial_rep:1 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_SN_1_1 SUBJECT_SAMPLE_FACTORS - SN_GP61_1_2 sample_site:SN | strain:GP61 | biologial_rep:1 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_SN_1_2 SUBJECT_SAMPLE_FACTORS - SN_GP61_4_1 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_SN_4_1 SUBJECT_SAMPLE_FACTORS - SN_GP61_4_2 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_SN_4_2 SUBJECT_SAMPLE_FACTORS - SN_GP61_4_3 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:3 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_SN_4_3 SUBJECT_SAMPLE_FACTORS - SN_GP61_4_4 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:4 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_SN_4_4 SUBJECT_SAMPLE_FACTORS - SN_KO_1_1 sample_site:SN | strain:KO | biologial_rep:1 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_SN_1_1 SUBJECT_SAMPLE_FACTORS - SN_KO_1_2 sample_site:SN | strain:KO | biologial_rep:1 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_SN_1_2 SUBJECT_SAMPLE_FACTORS - SN_KO_4_1 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_SN_4_1 SUBJECT_SAMPLE_FACTORS - SN_KO_4_2 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_SN_4_2 SUBJECT_SAMPLE_FACTORS - SN_KO_4_3 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:3 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_SN_4_3 SUBJECT_SAMPLE_FACTORS - SN_KO_4_4 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:4 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_SN_4_4 SUBJECT_SAMPLE_FACTORS - SN_WT_1_1 sample_site:SN | strain:WT | biologial_rep:1 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_SN_1_1 SUBJECT_SAMPLE_FACTORS - SN_WT_1_2 sample_site:SN | strain:WT | biologial_rep:1 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_SN_1_2 SUBJECT_SAMPLE_FACTORS - SN_WT_4_1 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_SN_4_1 SUBJECT_SAMPLE_FACTORS - SN_WT_4_2 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_SN_4_2 SUBJECT_SAMPLE_FACTORS - SN_WT_4_3 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:3 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_SN_4_3 SUBJECT_SAMPLE_FACTORS - SN_WT_4_4 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:4 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_SN_4_4 SUBJECT_SAMPLE_FACTORS - Intra_GP61_1_1 sample_site:Intra | strain:GP61 | biologial_rep:1 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_Intra_1_1 SUBJECT_SAMPLE_FACTORS - Intra_GP61_1_2 sample_site:Intra | strain:GP61 | biologial_rep:1 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_Intra_1_2 SUBJECT_SAMPLE_FACTORS - Intra_GP61_4_1 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_Intra_4_1 SUBJECT_SAMPLE_FACTORS - Intra_GP61_4_2 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_Intra_4_2 SUBJECT_SAMPLE_FACTORS - Intra_GP61_4_3 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:3 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_Intra_4_3 SUBJECT_SAMPLE_FACTORS - Intra_GP61_4_4 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:4 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_GP61_SC_Intra_4_4 SUBJECT_SAMPLE_FACTORS - Intra_KO_1_1 sample_site:Intra | strain:KO | biologial_rep:1 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_Intra_1_1 SUBJECT_SAMPLE_FACTORS - Intra_KO_1_2 sample_site:Intra | strain:KO | biologial_rep:1 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_Intra_1_2 SUBJECT_SAMPLE_FACTORS - Intra_KO_4_1 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_Intra_4_1 SUBJECT_SAMPLE_FACTORS - Intra_KO_4_2 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_Intra_4_2 SUBJECT_SAMPLE_FACTORS - Intra_KO_4_3 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:3 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_Intra_4_3 SUBJECT_SAMPLE_FACTORS - Intra_KO_4_4 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:4 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_KO_SC_Intra_4_4 SUBJECT_SAMPLE_FACTORS - Intra_WT_1_1 sample_site:Intra | strain:WT | biologial_rep:1 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_Intra_1_1 SUBJECT_SAMPLE_FACTORS - Intra_WT_1_2 sample_site:Intra | strain:WT | biologial_rep:1 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_Intra_1_2 SUBJECT_SAMPLE_FACTORS - Intra_WT_4_1 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:1 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_Intra_4_1 SUBJECT_SAMPLE_FACTORS - Intra_WT_4_2 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:2 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_Intra_4_2 SUBJECT_SAMPLE_FACTORS - Intra_WT_4_3 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:3 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_Intra_4_3 SUBJECT_SAMPLE_FACTORS - Intra_WT_4_4 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:4 RAW_FILE_NAME=2021_02_08_RB_HILICNeg15_WT_SC_Intra_4_4 #COLLECTION CO:COLLECTION_SUMMARY The different E. coli strains were grown in LB media and subcultured to OD600 = CO:COLLECTION_SUMMARY 0.5. CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY E.coli strains were either wild type (MG1655), were deficient in outer membrane TR:TREATMENT_SUMMARY porin (OmpC KO) or had a viral epitope from LCMV in place of the OmpC (GP61) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites from supernatant were extracted in 100% methanol, precipitated at SP:SAMPLEPREP_SUMMARY -20°C for 1 hour, centrifuged and diluted into a linear range (1:20 final SP:SAMPLEPREP_SUMMARY dilution) with 50% methanol. To extract intracellular metabolites, bacterial SP:SAMPLEPREP_SUMMARY pellet was snap-frozen in liquid nitrogen, resuspended in cell lysis buffer (1M SP:SAMPLEPREP_SUMMARY Tris, 5M NaCL, 0.5M EDTA, 10% SDS in H2O) and sonicated. Metabolites were SP:SAMPLEPREP_SUMMARY extracted as described above #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Thermo Syncronis HILIC (100 x 2.1mm, 1.7um) CH:FLOW_GRADIENT 2 stage linear gradient CH:FLOW_RATE 600uL/min CH:COLUMN_TEMPERATURE 30C CH:METHODS_FILENAME protocol.docx CH:SOLVENT_A 20mM ammonium formate pH 3 in H20 CH:SOLVENT_B MS Grade Acetonitrile with 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Lewis, IA AN:OPERATOR_NAME Drikic, M AN:SOFTWARE_VERSION Xcalibur AN:ACQUISITION_DATE 2021_02 #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS 50-750 m/z, peak integration and assignment using El-Maven software matching to MS:MS_COMMENTS authentic standard library (~150 compounds). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AUC MS_METABOLITE_DATA_START Samples SN_GP61_1_1 SN_GP61_1_2 SN_GP61_4_1 SN_GP61_4_2 SN_GP61_4_3 SN_GP61_4_4 SN_KO_1_1 SN_KO_1_2 SN_KO_4_1 SN_KO_4_2 SN_KO_4_3 SN_KO_4_4 SN_WT_1_1 SN_WT_1_2 SN_WT_4_1 SN_WT_4_2 SN_WT_4_3 SN_WT_4_4 Intra_GP61_1_1 Intra_GP61_1_2 Intra_GP61_4_1 Intra_GP61_4_2 Intra_GP61_4_3 Intra_GP61_4_4 Intra_KO_1_1 Intra_KO_1_2 Intra_KO_4_1 Intra_KO_4_2 Intra_KO_4_3 Intra_KO_4_4 Intra_WT_1_1 Intra_WT_1_2 Intra_WT_4_1 Intra_WT_4_2 Intra_WT_4_3 Intra_WT_4_4 Factors sample_site:SN | strain:GP61 | biologial_rep:1 | technical_rep:1 sample_site:SN | strain:GP61 | biologial_rep:1 | technical_rep:2 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:1 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:2 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:3 sample_site:SN | strain:GP61 | biologial_rep:4 | technical_rep:4 sample_site:SN | strain:KO | biologial_rep:1 | technical_rep:1 sample_site:SN | strain:KO | biologial_rep:1 | technical_rep:2 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:1 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:2 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:3 sample_site:SN | strain:KO | biologial_rep:4 | technical_rep:4 sample_site:SN | strain:WT | biologial_rep:1 | technical_rep:1 sample_site:SN | strain:WT | biologial_rep:1 | technical_rep:2 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:1 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:2 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:3 sample_site:SN | strain:WT | biologial_rep:4 | technical_rep:4 sample_site:Intra | strain:GP61 | biologial_rep:1 | technical_rep:1 sample_site:Intra | strain:GP61 | biologial_rep:1 | technical_rep:2 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:1 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:2 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:3 sample_site:Intra | strain:GP61 | biologial_rep:4 | technical_rep:4 sample_site:Intra | strain:KO | biologial_rep:1 | technical_rep:1 sample_site:Intra | strain:KO | biologial_rep:1 | technical_rep:2 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:1 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:2 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:3 sample_site:Intra | strain:KO | biologial_rep:4 | technical_rep:4 sample_site:Intra | strain:WT | biologial_rep:1 | technical_rep:1 sample_site:Intra | strain:WT | biologial_rep:1 | technical_rep:2 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:1 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:2 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:3 sample_site:Intra | strain:WT | biologial_rep:4 | technical_rep:4 Glycine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6289.11 36142.47 10988.68 0 0 0 101382.2 39976.43 16829.46 47025.01 63429.63 47985.88 86457.1 65015.85 28007.77 12072.55 45035.75 80635.98 Isobutyric acid 9320.22 17700.33 20522.76 8413.44 9878.55 10795.69 10505.12 8408.24 10534.15 41674.14 8913.48 12902.04 11176.95 15087.16 19089.23 14780.73 18620.83 25174.53 76356.09 17985.62 34381.09 39411.3 85347.01 43528.43 127573.38 50846.18 87813.24 88691.55 139381.83 41565.7 64886.91 90165.9 73564.44 102421.83 63196.71 93736.22 N-Formylglycine 17989.06 29673.88 34119.56 26364.71 12604.54 19271.63 21839.52 24321.37 11804.19 14670.09 14053.61 11918.4 27173.52 27401.91 14890.93 12000.72 32738.28 11914.62 441712.88 242065.56 595030.5 515722.69 365072.72 489289.38 523991.38 415052.59 637026.88 509272.72 202539.05 499958.66 856514.25 784579.38 327656.38 371260.72 624505.88 499124.88 3-Hydroxybutyric acid 13500.89 13187.28 117704.09 23143.65 39105.12 32560 68455.42 166046.67 17698.03 36928.09 43307.7 54091.3 46170.21 60107.24 44016.54 13437.37 13327.06 48101.38 905691.81 981713 1025223.88 958244.19 659618.62 1034339.19 1252746.5 946746.12 1098254.88 950509.88 1140438 1127179.25 837747.62 953099.88 512619.97 770053.56 1088362.38 899142.38 Uracil 5208262 2137467.5 2640188 2721209 2014412.62 4069487.5 10758185 20404090 4454106 2863277.5 2839359 5887215 10862514 14373884 8535402 6963243 3282320.5 2104257 154603200 154764176 174066304 175636416 166433712 172047664 167538880 164199232 160993504 147726528 145860064 130810824 131744480 138944368 154131952 126126880 139048576 171862416 Fumaric acid 250268.16 319032.56 7833500 5370321 4904301.5 4553213 11920072 11066774 1765537.62 15468659 9734711 1203971.75 3830217.75 21785786 800505.88 11506642 2294946.75 1114861.25 61025004 41487024 36108436 131777032 80737592 29137218 35551964 42632880 54027596 64995356 20815334 20745526 19294748 36768068 32740502 49456308 37551496 14455669 N-Acetylglycine 38188.44 47634.8 106292.27 83761.61 82205.91 118481.98 68222.55 96270.18 60308.12 47233.11 80196.39 69017.63 60156.45 81602.47 57684.81 37631.62 185989.62 70634.95 334326.47 734900.5 566789.06 1314445.88 712123.88 521032.12 1039606.44 310306.06 813951.62 699291.5 704453.25 557396.88 1563576.62 632297.94 834274.06 421932.88 1135219.25 1016329.62 Valine 11338.51 0 11978.79 10089.75 12467.06 10083.1 0 9786.71 19186.44 11174.24 10801.53 7111.34 0 10939.07 23904.52 14475.26 12686.23 9888.13 507680.12 657894.56 797877.38 571524.56 581252.56 317494.56 1035607.12 465639.62 1088351.88 458087.34 424399.69 832589.44 650003.56 400720.28 742680.31 326394.78 712134.88 433808.47 Succinic acid 5855361.5 14815471 451365760 269875232 137566128 148975520 55429024 114722896 84477184 259622704 202772496 98609368 95329232 131091936 11744329 153661776 53558380 14373475 1917665664 1198772480 2346527488 1483271936 1428065408 1207595392 1299240192 571284544 2241099520 1316127872 1447525376 2756064000 811413120 1977118080 1385373824 952975744 1841150976 1500039168 Threonine 14946.48 23763.14 233755.73 116784.99 94948.32 56682.88 283514.59 718466.19 4522.79 67760.34 159799.06 121480.84 42488.47 26126.41 5774.65 0 0 0 3491201.75 6277421 6741214 109806.69 66945.43 182773.17 15655243 13519766 12911175 12123052 14706379 10212180 13662039 12530479 12834316 9080029 9399094 16035664 2-Hydroxybenzaldehyde 76559.56 79262.59 474213.19 191955.67 194920.38 232383 455592.66 936585 77595.05 181623.72 217220.97 202452.19 396979.03 287944.53 78036.25 69475.7 65293.59 83784.73 13614126 14435890 16820478 14614646 12781983 15315216 21129538 17045772 15686871 14374394 16906282 15137003 17510616 16437808 14881017 12899737 14705927 16989846 Nicotinic acid 15252.52 75365.08 603115.06 279298.31 449196.88 208338.75 400065.75 1522199.75 99386.66 333879.44 398713.44 438447.34 1105384.88 1275061.25 48635.93 137993.59 67497.36 21305.21 7831048 9046352 14711491 14124200 10758198 6355632.5 22677328 21106578 14820231 15244987 22120758 17764788 33738324 26900118 5418142 36396156 32811722 8562487 Pyroglutamic acid 4157397.5 3484957.5 12425113 10213468 15555874 18179758 28298318 59316228 1897165.62 14195496 30704768 26328084 72185720 15748777 2035268.38 4223068 3117796.5 437856.25 1350140288 665847808 1570858624 1776123904 669186432 911148672 1548816000 2053774592 1678237312 1273745920 1540613888 865055360 1635939200 437095584 1500096128 1587908864 711897088 1961053696 Ketoleucine 118174.78 119711.05 157541.69 85657.77 114016.58 119542.61 74270.41 219397.03 125552.57 194872.97 125201.15 97704.91 61103.37 120183.41 169776.55 90419.27 144121.77 177897.78 562135.88 456707.78 1573385 1086041.12 1404582.25 1332419.62 1028580.19 820398.38 1737600.12 1047508.5 767082.44 1252208.75 1117443.88 1014228.25 1537317.12 2663989.75 1058170 512574.69 N-Acetylalanine 24123.12 65085.97 152271.61 117667.33 55096.27 144862.23 284489.31 658903.06 31311.15 178894.59 97329.27 75304.96 265263.94 165789.81 17176.5 98337.38 32467.42 12684.33 12899102 7318813.5 31824114 26214622 10615741 18290206 7050780.5 21128128 26034238 4907101.5 9674559 18449186 9970755 23270616 27552570 15989768 39412152 33847172 Isoleucine 0 16679.53 45691.7 42610.48 54501.42 16743.74 0 9483.48 44994.89 17435.63 15308.18 28543.68 18248.44 19343.97 36229.41 14818.79 15796.56 12635.31 764989.62 503403.66 1351120.25 619446 1082304.5 911290.56 934181.44 489135.97 1083858.88 1955049.38 1069277.62 402202.94 327947.69 1511280.5 333190.81 992092.31 293709.47 957663.5 Glutaric acid 239262.09 365221.66 1261208.88 1308998.88 1671471.12 361646.97 308696.09 936210.38 753823.38 885477.19 441900.69 383659.38 908975.19 701912.5 777127.88 1704560 518864.56 733125.94 2288494 2632427 4327855.5 3928424 4067553.75 3855359.5 2785198.25 3334783.5 2898225.75 2947962.25 3966707 2753700 4143333 3416693.75 4540364.5 1243890.75 1980141.5 3995101 Ureidopropionic acid 0 0 0 0 0 0 0 10651.35 0 0 0 0 0 0 0 0 0 0 111382.52 83572.66 33749.23 83514.46 31927.15 45454.55 162794.75 151571.12 44179.85 43554.93 103785 66823.62 109700.8 56160.74 26737.48 19359.17 30943 26575.6 Ornithine 0 5122.2 10101.32 4206.02 0 9763.68 14348.35 75527.66 0 4592.28 13711.29 6801.54 50341.75 16896.09 0 4075.11 0 0 2400221.5 2423413.75 2734950.25 2707744.75 2572939.75 2779819.5 3146063.5 2781837 2824859.75 2548883.75 2579827.25 2725239 2779345.5 2727410 2775281.25 2385264.5 2822084 2815047 Aspartic acid 26042.27 31863.76 96586.78 24032.16 96913.59 40371.12 89082.98 157763.23 18501.84 33277.03 52427.34 111180.71 152510.44 191832.48 19496.08 34301.28 13589.31 4978.16 3014304.25 810386.75 965310.56 507515.56 259314.11 2350305.75 7928912 6006613.5 249532.8 116213.41 3326860 337723.91 1435609.12 443785.19 2413044.25 239234.67 330900.5 8519048 Adenine 56396.7 93761.05 32418.9 36373.32 27621.81 24190.66 37773.96 154821 18076.82 24571.57 110684.73 35382.34 42179.86 467276.38 99729.95 147607.55 94398.62 51053.95 44147.87 17359.39 99434.63 94693.5 65645 41862.67 110894.27 39210.1 75087.94 100560.39 107126.55 213673.77 106100.47 211747.62 24423.16 60679.73 93398.11 66914.64 Hypoxanthine 489278.75 475058.56 1164327.88 2381057 1622854.25 1714006.5 5569266.5 10717411 1634503.75 2223222.75 3196751.25 1648837.25 6048683 6699032.5 1023273.75 1177774.25 1206748.25 522237.25 124577128 44466708 144149120 137636704 137441728 140283952 143464016 136629520 130823296 121187120 141853904 139234880 80824448 113617608 132502736 117704344 120644784 160643232 2-Aminobenzoic acid 0 0 45218.93 11398.1 21161.69 8277.07 12092.74 32401.22 0 37202.49 53933.36 29984.77 9381.96 0 0 20788.12 8857.87 0 702426.38 871023.62 2371417 2320600.75 1965083.62 2185871.75 1034991.38 887569.25 2468162.75 2253917.25 2454157.25 2113754 864313.25 849904.75 2172265.75 2139228.75 2311307.5 2377572.25 4-Hydroxybenzoic acid 102861.62 96116.14 78515.34 159732.88 101381.52 79423.95 84795.55 67586.36 63039.09 78643.68 70897.89 65576.99 64954.88 104993.97 98816.33 59805.55 39953.34 46131.87 483181.69 256606.88 482714.12 432274.5 520931.34 808869.75 529675.19 297264.94 419707.91 734197.56 294803.66 350359.16 784564.88 414563.22 341514.62 804751.94 421161.34 647746.75 4-Acetamidobutanoic acid 78432.02 24825.4 179193.03 48657.15 74086.97 39143.57 67311.62 198049.55 35345.54 55841.92 121056.26 61581.32 54840.4 57620.23 52165.23 35051.57 32787.75 48063.27 392645.25 491796.94 509641.25 444654.22 247731.08 1155348 740283.69 943605.94 692974.88 833886.06 1791778.12 1069286.88 1249660.25 1417764.12 468876.81 1117519.25 498296.88 1220203.12 Adipic acid 270409.19 256469.48 172131.48 524835.06 326152 447574.84 367118.56 634082.94 303565.28 367483.06 385679.78 324642.19 369279.12 663772.88 170802.22 339005.47 228568.33 268816.44 1483186.38 1170943.5 1737951.62 1451912 1639416.38 1396086.5 1233773.12 1275176.75 1799782 1500993 1761890.75 2018760.12 1402146 1490989.62 1628084.62 1100633.88 2206368 717919.5 Glutamine 4121.84 0 4083.01 0 5556.47 3560.07 4396.16 23621.42 0 5845 0 9136.87 4889.76 31053.61 3486.33 16413.25 0 0 1472843 1590466.25 1636400.25 1406482.5 1136618.75 1505879.12 2172731 1907829.38 1438089.38 1355928.25 1612169.88 1366158 1993513.12 1752190.88 1605457.38 1335526.88 1326790 1634489.5 Lysine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1974433.75 2633369.5 3724870.5 2794092.5 2078957.25 3031739.75 4534004.5 3503380.25 3273090.75 2843934.25 2797592 2914883.75 3889468 3064626.5 2856357 2513999.5 2672036.25 3400933.25 N-Acetylserine 0 0 23652.03 22227.84 17916.98 18372.95 11478.21 31603.96 0 13975.67 28439.53 12093.95 12057.71 10478.94 0 10600.61 0 10314.29 1154987 908645.31 782244.44 1049532.62 783409.44 468897.31 775038.69 423247.25 1046669.56 1595707.62 1062414.75 905069 822199.94 972893.88 1431905.75 516684.41 1252527.75 1053620.88 Glutamic acid 454897.28 428901.28 1796076.38 1111711 1554725.12 925347.38 2840782.75 6174961 652599.12 928877.62 1258700.62 1266995.5 4108105.25 6789658.5 427509.38 2729688.75 331071.12 168876.88 47039400 48628388 53575968 49417820 47498800 52968468 70451656 60757984 62727544 58198512 56570608 59154340 60833496 58725360 55957376 55948244 60882400 61193752 Mevalolactone 0 0 8729.04 14623.03 12301.31 8842.23 15308.79 38563.02 24452.42 12092.54 16621.34 0 12820.32 34483.89 12993.45 8169.92 12727.41 12902.58 776404.5 1100626.25 1761481.62 1351761.38 2797902.5 2340550 2179026.25 2003130.5 722535 889138.69 834793.81 1641699.62 3650634.5 1024128.94 1862666.88 3159553.75 1473734.88 915756.62 Methionine 22855.58 0 41210.93 18148.7 11448.31 12447.12 22106.84 225979.47 0 23256.94 51159.26 24519.23 64868.62 228254.91 0 15583.56 0 0 4058552.25 4477869 8706133 7764309.5 2434234 2905759.5 6565219.5 6299039 6811171.5 6807594 4077078.75 7151605 3223810 5189133 6334140 6355126 7501568.5 4846524 Ribose 0 0 0 0 11728.4 0 9966.69 40347.37 0 0 0 0 8453.69 31744.15 0 0 0 0 45919.02 36886.57 44431.27 72001.36 26137.55 73540.82 59465.72 29283.23 33316.92 50916.87 42340.59 41715.45 40343.18 60480.5 48383.39 17849.63 21877.03 20345.18 Arabinose 0 0 10179.28 0 0 0 9968.75 10130.31 9336.88 0 0 0 13057.08 0 0 0 0 0 926430.31 639722.25 809975.94 404155.5 441779.62 870190.81 363946.31 526770.56 952236.5 572185.31 533860.31 710661.19 719745.81 967975.44 257707.44 900356.12 427813.75 434872.84 Guanine 23028.73 22760.31 39377.05 15149.22 10576.97 11987.14 75183.49 151297.5 0 14881.2 14482.43 11981.58 147519.69 97599.09 55854.48 30152 30028.39 12497.53 1456236.25 1645217.62 4639067 4500909.5 6282579 2366139.5 1146012.88 895118.94 3128566.25 5075169 2305279.5 1649811.88 3143724 1781235.25 2589641.75 1478374.75 4679279.5 1941016.5 Xanthine 489856.38 277488.69 2852160.5 851894.06 394307.34 396933.22 1339658.12 4408636 442210.5 553997.62 2959635.5 677533.12 1854647.25 1748655 498132.44 1064681.75 262137.22 135346.27 32775416 43634784 62284060 41353880 42557152 21103416 58607684 58006028 25275048 50291180 12412977 57493080 45721248 24173490 34783976 39910168 53835356 11312211 3-Hydroxyphenylacetic acid 11889.38 23570.63 13243.97 12632.4 12142.97 11161.82 52452.28 13763.4 13323.33 13932.06 13029.54 15876.19 12965.64 18048.24 15865 17252.62 11019.01 12401.34 236763.38 439540.03 303643.16 271541.72 179226.17 222813.33 196384.5 325054.28 198040.25 366620.69 354121.84 151567.97 193386.19 247295.52 469153.12 198565.11 252061.7 438865.94 3-Hydroxyanthranilic acid 15792.36 0 12200.93 0 0 10687.89 0 24446.65 29585.96 17628.21 0 0 28072.95 10820.29 0 0 9217.98 18777.66 58110.66 49839.5 43009.73 80875.81 105916.38 117911.98 136541.53 49899.32 210410.41 182384.89 116545.78 78123.44 23645.06 60372.88 101134.43 145673.66 242688.66 73550.78 Histidine 145762.95 95751.67 334375.91 207252.09 223096.5 184680.44 442008.16 854243.56 121091.6 164659.11 247003.28 181812.53 490832.84 548490.56 62044.44 122271.08 61206.7 25659.86 13446439 9389548 11185263 9779157 13934391 15494308 12314931 10555323 9803050 9749197 17222522 8260979 9996579 10379238 17648120 16519384 8344194 8688361 Orotic acid 18010.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65672.09 19936.79 33325.42 32701.48 101229.28 57303.24 61927.58 0 31590.2 48012.08 161810.75 49512.11 39420.98 0 34021.33 29445.08 90121.69 N-Methyl-glutamic acid 5214.64 11229.54 5952.83 4623.99 8576.31 5989.06 5017.5 10375.57 6182.84 5309.88 4363.03 8608.16 7149.28 5119.36 21777.05 4888.42 5353.12 6167.4 26737.26 31410.48 16941.32 8088.73 9779.5 14028.51 12943.88 13442.81 8267.7 8656.13 30983.39 18123.96 7808.42 8236.58 13529 21843.17 10495.21 6207.45 5-Hydroxylysine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12748.92 5134.55 0 5004.85 0 17052.33 5539.37 0 0 0 5882.94 0 4988.19 12694.91 0 12019.39 0 0 Pterin 8901.72 0 10310.45 8878.28 10440.33 8625.13 10394.37 9342.93 0 0 9501.48 0 0 0 0 0 0 0 45920.2 62399.38 36450.46 36574.35 103287.7 49331.62 60567.57 18271.57 33002.97 55815.66 93016.51 72416.96 52039.66 55612.74 45074.37 115936.98 69975.9 34064.59 D-Fucose 35261.64 45931.02 109003.66 87527.01 68132.96 77823.38 97204.57 55648.66 118613.64 35956.89 159808.09 61694.97 64306.55 152563.55 69267.2 180335.64 214455.48 146658.91 13683.56 0 0 0 8650.99 12020.27 0 0 10203.52 0 0 10231.22 0 13027.59 0 0 0 9663.75 Phenylalanine 0 0 0 0 22427.58 0 0 69636.3 0 28718.32 0 0 38397.07 0 0 0 0 0 1060069.25 1511056.88 1282646.38 1033889.88 1890374 1625082.5 1801411.38 1333991.62 1485151 1614712.25 1021742.5 1987936.75 765445.88 2396744.25 1981138.25 1346618.38 1669122.25 1771814.12 sn-Glycerol 3-phosphate 0 0 4385.42 0 0 0 9288.67 20098.31 0 4898.94 0 0 0 5039.91 0 0 0 0 0 0 4302.77 0 5363.65 0 5124.24 0 6095.32 0 5145.21 4785.61 6799.52 6098.69 4098.64 0 0 0 Quinaldic acid 0 0 0 0 0 0 0 8267.7 0 0 0 0 0 0 0 0 0 0 243807.44 350612.5 219917.31 1190192.12 714542.62 1933420.5 579933.25 414394.16 152467 542580.88 1065297 666064.94 611109.12 441087.22 203725.72 543289.38 944184.94 1383007.88 N-Acetylleucine 57107.86 27431.51 100943.55 108636.05 69560.7 92764.34 452123.38 498517.38 30465.96 73205.08 139419.27 166146.27 194547.09 386747.66 11569.21 73005.3 14368.46 15193.93 4654252 4995800 9300532 5469581.5 7947269 7724484 9613769 8199017 7657951 5224957 8416374 5035896.5 2439536.75 8804267 5613222.5 8052130.5 8196381.5 8174486.5 trans-Aconitic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59129.91 133365.25 61922.12 81190.02 102561.05 237674.09 262191.94 102914.59 321850.34 269906.97 147906.83 261957.92 270623.03 331567.81 220616.73 201636.38 317285.69 76863.62 N-Acetylasparagine 0 0 0 0 0 0 0 18198.7 0 0 0 0 0 0 0 0 0 0 225048.77 330165.19 188782.97 651787.19 446095.19 167230.45 234424.92 418188.38 407668.81 104872.18 432029.5 306078.34 292562.69 155393.3 389770.53 114105.89 442131.12 329833.66 Arginine 143721.94 143920.41 857272.69 538162.94 521766.25 597136.69 569721.81 1800963.38 166198.69 345088.12 722018.06 666036.94 1310933.38 611320.44 138422.81 295379.03 106806.55 37036.59 50200448 50426156 57041832 53965256 51218684 54941856 60589812 53623396 53622972 51866504 52881976 53730664 55194208 53029068 52526200 49406040 54476396 55902548 N-Acetylaspartic acid 0 13004.68 10853.78 0 14774.74 0 0 0 11890.9 0 0 0 0 26618.57 0 12678.75 0 0 38988.72 52965.27 106718.31 51218.3 117215.94 72085.79 56982.54 79322.33 199697.91 47025.81 55467.94 171448.22 124392.66 63397.77 75536.7 53635.92 30490.64 76565.47 Indoleacetic acid 0 0 108751.46 34387.87 13954.42 40144.5 33177.7 108590.82 14164.94 33528.89 62650.73 63198.08 35607.95 42277.99 0 22512.95 0 0 2284245 2399184.75 2966235.5 2897999.75 3042670.5 2766487.25 2724129.5 1582848.88 3077517.75 2999206.25 2890184 3046103.75 2503891.25 2514352.75 2979651.75 3211048.5 3361175.5 2692666 Citrulline 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172435.02 306621.5 284831.19 243824.39 238702.66 261226.78 365365.53 334025.88 238251.08 274542.38 244107.69 187940.61 261786.22 292868.22 206578.58 244861.53 171576.36 196771.36 N-Formylmethionine 12583.09 0 11501.18 0 8551.52 0 10174.92 15426.19 0 11366.67 8691.13 30397.4 8777.99 23356.79 0 10799.49 0 0 464022.44 550809.25 431721.59 333309.06 1021004.25 227684.97 246655.52 439680.12 319900.22 422143.97 404381.81 456131.97 288952.19 470135.47 433584.94 241013.84 458303.47 423632.06 Hippuric acid 23281.18 10332.39 11605.56 0 11544.3 12172.73 31002.74 200020.59 9436.06 9745.94 11866.35 13264.85 18079.79 31361.11 12304.09 10823.37 0 10504.21 1013788.06 2381189 2860193.25 1274545.38 2551945.5 1802672.62 2357992.25 1320710.75 1652222.75 795808.19 1319344.5 1624684.25 574676.38 1329644.12 1492088 1998060.88 2958748.5 2788451.25 Tyrosine 0 12508.4 0 0 9943.22 12677.18 20642.14 25820.64 0 10750.74 13052.53 0 36720.2 26568.2 0 9378.62 4966.42 0 1885899.38 2589433.5 1451731.62 1224985.75 1113070.62 2229600 3693477 2467656.5 2315410.75 1805259.88 1964774.75 2700149.5 2879396 2939290.75 3035224.75 1927172.38 2096258.12 1665789.75 Homovanillic acid 0 0 0 0 0 0 0 0 0 0 0 0 10275.67 0 9925.01 0 0 0 0 0 17389.74 0 25186.17 13941.41 0 18577.73 0 29663.43 29599.04 0 11313.71 0 0 13901.16 0 12652.2 N(2)-Acetyllysine 0 0 0 0 0 0 0 16197.77 5397.47 0 8671.49 0 14908.32 0 0 0 0 0 4939131.5 5041428 5434998 4206671 3223330.25 4649571.5 5850741 9212166 3810375.75 3954687.25 4436220 3700072.25 4241979.5 5191362 4401137.5 4860495.5 3310040.5 5944839.5 10-Hydroxydecanoic acid 9950.6 0 11789.35 16920.1 78061.14 33187.73 10102.1 9782.85 7923.28 9410.88 16230.06 29763.33 29364.61 7606.69 47955.58 35947.25 21760.42 36692.12 0 27752.26 12329.01 0 19241.14 12257.48 0 0 0 24517.47 0 22504.65 15366.04 0 20852.32 34784.14 0 16424.56 Kynurenic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17770.52 9541.64 10195.1 0 9809.23 0 8327.87 0 21669.09 0 0 8608.31 0 0 0 7787.87 N-Acetylglutamic acid 0 0 0 12402.13 0 0 21075.84 96544.42 0 0 0 0 11077.38 18660.45 0 10505.66 0 0 1305459.25 1436438.25 1241645.38 882947.5 1439087 2331298.5 2047571.12 572350.38 2008774.38 1042187.81 1211904.5 1145337.75 1711456.25 2456236.75 1041749.69 1586850.62 1366856.5 1412789.25 2,6-Diaminopimelic acid 0 0 0 0 0 0 0 0 0 0 0 0 0 5139.82 0 0 0 3291.44 105033.86 56631.07 111679.73 40165.68 22365.47 88281.72 92633.44 161827.62 23499.25 31188.75 217108.14 41361.55 153580.67 154492.91 48820.18 34079.32 30875.64 266506.28 N-Acetylmethionine 0 10833.73 91939.27 105278.8 78187.3 26814.38 226169.47 360594.38 10706.03 75022.93 80435.23 22484.06 116720.27 133283.45 8095.58 42956.77 0 11440.35 3618679.75 2027397.75 1111789.25 4239260.5 1563447.38 1708550.12 2732096 958650.75 4413726.5 3108077.25 975582.25 3202448.75 2516019.5 1744087.5 2033812.62 1307951.12 2025260.62 1481196 Indolepyruvate 0 0 0 0 0 0 0 21084.59 0 0 0 0 10971.79 15027.81 11689.05 0 0 0 285165.09 403269.69 92718.3 146001.73 97993.33 149422.2 537913.31 457199.62 153515.97 189954.5 99856.5 178415.97 482803.62 498833.69 87834.38 148637.97 204307.2 71716.2 N6-(delta2-Isopentenyl)-adenine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12914.49 17893.17 15766.83 38088.2 20095.36 42619.48 24423.56 33219.31 29141.18 17552.51 44664.53 56980.2 31862.49 37000.78 32245.44 23816.78 71755.36 0 Tryptophan 0 0 35500.02 0 13073.3 0 0 67582.01 0 15354.3 13758.15 0 21794.95 0 0 0 0 0 1534969.12 1759851.88 4028797 1767893.5 1958949.38 3819697.5 1846371.25 1950314.75 1353523.38 1355068.62 2239386.5 2227402.5 1607607.88 1972009.75 3466548.25 546446.12 695065.31 2229913 N-Acetylphenylalanine 9566.85 16324.71 10084.56 21631.55 10624.78 0 28046.06 25802.21 10841.69 9394.92 9894.5 0 45670.41 11465.76 10436.96 12625.86 9931.29 11477.47 431740.62 2053404.75 804338.62 1334142.5 1907711.25 1125534 1002002.44 742584.69 1411920.12 690796.5 1537534.88 1817890.5 1127583.88 556896.06 1285192.62 1401328.88 2003201.12 1603182 12-Hydroxy lauric acid 9568.51 0 9508.73 8156.47 8959.07 0 7579.94 8967.09 8818.79 12909.46 6270.99 11141.61 0 0 10488.95 9404.75 7756.97 12068.17 16006.49 28998.2 12501.38 0 41249.61 13941.24 0 0 24080.85 14569.59 18998.27 18548.56 36783.97 15038.77 0 15673.99 15025.05 28380.26 Pantothenic acid 0 0 170448.97 78297.3 107548.3 60232.04 207449.34 834191.19 31825.34 122091.6 51251.03 44841.56 169742.44 227556.7 0 22181.43 10073.88 10625.94 1069598.38 3056815.25 1820303.38 1974689.75 850947.25 1457950.38 4585187.5 1678649.5 4002301.25 2071545.38 1614359.62 1304110.88 1730045 1322051.5 1904325.5 1459093.62 1892210.25 1757774.25 5-Hydroxy-tryptophan 0 0 0 0 0 0 12891.07 14360.28 0 0 0 0 12145.74 0 0 0 0 0 482896.09 908661.38 187092.73 440739.69 262428.44 496958 337001.78 621359.38 397317.12 724037.38 384870.56 263892.94 788998.88 421495.59 332013.16 262059.31 563280.25 242559.36 Cystathionine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25350.78 51419.66 26917.16 25173.69 35191.26 29911.68 46060.09 29191.68 46878.5 40371.88 38676.69 40920.23 44220.61 58563.73 41512.06 28219.57 49433.79 58455.73 Carnosine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844513.62 1058885.12 955240.31 755583.88 562789.88 808414.75 1441288.62 1286198 864330.31 749102.44 943626.19 703878 1272167.62 1127428.25 864331.12 687519.19 784190.62 1081049.62 Thymidine 0 0 9837 0 0 0 0 0 22369.93 44007.43 0 0 13198.53 32783.64 0 12274.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Uridine 28837.82 22939.53 323258.28 14447.89 13324.03 30522.44 59044.44 295422.62 354472.41 2322224.25 134270.67 16765.51 308748.03 344277.06 40900.21 694377.38 372127.12 39768.23 0 0 12919.87 13554.53 14263.27 0 17213.73 9561.39 11659.91 13401.91 41825.14 12245.14 12092.11 0 26419.16 0 29453.68 14865.48 Glucose 6-phosphate 0 0 3908.1 4487.89 0 0 6830.62 11720.99 0 0 0 4604.55 10875.34 6823.1 0 0 0 0 34290.22 30804.62 25420.16 7463.69 6017.7 0 57050.47 13454.96 10495.85 6037.44 5683.1 12614.41 26648.42 48725.77 6571.8 7688.13 17482.12 14305.68 Adenosine 0 8164.04 11787.93 0 0 0 0 0 0 14067.54 0 0 0 10389.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Inosine 447066.06 0 178920.03 174995.73 83431.95 107257.17 205202.69 735564 10621.09 158566.64 152803.62 104908.49 339207.72 338070 22871.24 132734.91 82023.13 51808.94 0 0 0 0 0 10450.06 9756.16 0 0 12050.52 0 0 0 0 9798.31 0 15507.02 0 Xanthosine 0 0 0 0 0 0 0 13175.62 0 9166.14 0 0 0 0 0 0 0 0 132250.78 233180.59 392726.72 387365.47 230045 149639.28 168907.2 261670.45 191753.58 48302.34 245225.41 232193.44 128094.66 113200.83 190765.72 85053.58 122559.98 120021.52 Ophthalmic acid 0 0 36854.95 4555 0 10095.17 0 4326.36 0 24036.82 11009.44 0 14167.21 42158.02 0 131824.44 14420.32 0 36383.53 108549.72 36082.05 42768.78 66141.23 70351.7 89435.64 86715.69 62160.91 57437.44 80302.4 44119.52 80560.1 37523.51 59411.65 70377.19 55768.08 103134.27 Glutathione 18247.1 0 420204.66 188581.78 125926.21 64943.63 591876 1024811.38 29898.14 116551.47 106028.63 94376.1 487800.19 1045133.94 0 104146.27 0 3771.77 29609.6 53396.96 0 0 0 0 78879.45 45719.68 11617.16 12362.38 0 7191.68 71569.2 102751.65 13719.11 4431.17 5047.64 0 UMP 5316.79 0 26684.54 3660.53 15636.53 4680.38 35298.76 57736.68 0 0 18816.63 0 0 6339.45 0 0 0 0 106611.37 47475.09 128077.15 68810.06 53558.89 133127.77 133668.86 135822.2 10337.89 16710.54 127203.75 0 23507.12 14806.45 51701.59 0 8028.45 231072.11 2,3-cAMP 0 0 0 0 12335.21 0 0 8531.05 0 0 8382.63 0 0 0 0 0 0 0 1508253.25 1767066.25 1712424.38 1879948.38 1755822.75 1781272 1909489 2034863.75 1207982 1272925.25 1670171.62 1200065 1531200.75 1314203.5 1809741.12 1099219.75 1253053.62 1965955.62 Lactose 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255325 252436.66 298287.62 262643.22 184590.33 142907.31 336933.91 319814.47 132372.98 84870.45 270101.44 96158.95 63166.07 179011.72 196346.64 82058.73 66255.48 395343.66 3',5' cyclic GMP 0 0 0 0 0 4368.9 4689.53 57153.57 0 0 17345.5 0 34185.12 29076.75 0 0 0 0 1047880.12 1044973.38 1142222.25 1131602.5 658343.06 1349601.88 1517118.62 1240278.38 1243098.38 1088082.38 1015774 951115.56 1175081.62 1198508.25 1072244.88 962250.62 817730.81 1275968.5 Guanosine 17736.93 0 0 5548.68 0 0 0 5947.56 0 0 4264.98 5269.73 0 0 0 0 0 0 393955.97 198544.23 67063.58 194957.44 117316.65 202940.62 198559.91 98385.3 65922.09 56611.93 217571.88 34522.5 117901.87 89583.49 93284.56 19165.67 51042.44 123972.98 NAD 0 0 29606.72 13723.86 15549.17 9479.4 15805 22025.64 13353.21 23281.64 9124.64 0 0 54640 0 0 12213.08 0 0 0 0 0 0 0 0 0 0 0 0 0 5525.07 0 0 0 0 0 Pyruvaldehyde 12500.48 35181.37 35952.36 8936.72 9169 10641.46 19754.01 21533.72 14562.33 52696.72 27300.73 11250.45 25851.43 28844.96 10406.13 12076.79 20675.16 23856.48 48119.29 57715.1 15556.08 21840.85 33124.62 15661.97 30226.43 25301.72 81600.51 110361.74 57510.89 50340.92 25968.05 49282.22 13897.46 40836.74 72924.23 57219.86 Pyruvic acid 167575.31 73305.84 54288.04 52515.98 64441.14 93065.33 102389.82 287398.34 51452.08 127510.48 131622.64 29392.52 100270.49 118873.98 41391.33 63508.47 97422.16 84111.34 76021.38 119348.07 154872.56 102188.96 94123.16 98069.7 181340.55 176122.78 58494.48 128380.76 59277.42 90877.09 115498.59 61004.55 81249.27 103223.06 94302.54 122505.46 Alanine 6354.1 3937.57 5646.98 3441.31 0 7253.89 4394.94 0 4171.91 0 4298.31 8675.98 5038.52 6980.54 0 4574.88 6062.93 0 17860.25 47690.78 79185.78 71443.59 74464.27 60485.86 86211.32 67100.34 66977.91 96461.77 29894.02 75292.7 104513.05 47636.97 52720.21 68287.81 64502.57 84156.55 Thymine 0 0 0 0 0 0 0 0 0 0 0 0 0 10949.98 0 0 0 0 0 0 13783.76 0 0 0 0 0 16980.52 13704.87 12890.85 0 0 0 0 0 0 15829.27 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG PubChem Glycine C00037 750 Isobutyric acid C02632 6590 N-Formylglycine - 75606 3-Hydroxybutyric acid C01089 441 Uracil C00106 1174 Fumaric acid C00122 444972 N-Acetylglycine - 10972 Valine C00183 6287 Succinic acid C00042 1110 Threonine C00188 6288 2-Hydroxybenzaldehyde C06202 6998 Nicotinic acid C00253 938 Pyroglutamic acid C01879 7405 Ketoleucine C00233 70 N-Acetylalanine - 88064 Isoleucine C00407 6306 Glutaric acid C00489 743 Ureidopropionic acid C02642 111 Ornithine C00077 6262 Aspartic acid C00049 5960 Adenine C00147 190 Hypoxanthine C00262 790 2-Aminobenzoic acid C00108 227 4-Hydroxybenzoic acid C00156 135 4-Acetamidobutanoic acid C02946 18189 Adipic acid C06104 196 Glutamine C00064 5961 Lysine C00047 5962 N-Acetylserine - 65249 Glutamic acid C00025 33032 Mevalolactone - 10428 Methionine C00073 6137 Ribose C00121 5779 Arabinose C02479 439195 Guanine C00242 764 Xanthine C00385 1188 3-Hydroxyphenylacetic acid C05593 12122 3-Hydroxyanthranilic acid C00632 86 Histidine C00135 6274 Orotic acid C00295 967 N-Methyl-glutamic acid - - 5-Hydroxylysine C16741 4433 Pterin C00715 73000 D-Fucose C01018 444200 Phenylalanine C00079 6140 sn-Glycerol 3-phosphate C00093 439162 Quinaldic acid C06325 7124 N-Acetylleucine C02710 70912 trans-Aconitic acid C02341 444212 N-Acetylasparagine - 99715 Arginine C00062 6322 N-Acetylaspartic acid C01042 65065 Indoleacetic acid C00954 802 Citrulline C00327 9750 N-Formylmethionine - - Hippuric acid C01586 464 Tyrosine C00082 6057 Homovanillic acid C05582 1738 N(2)-Acetyllysine - 92907 10-Hydroxydecanoic acid - 74300 Kynurenic acid C01717 3845 N-Acetylglutamic acid C00624 70914 2,6-Diaminopimelic acid C00666 99290 N-Acetylmethionine C02712 6180 Indolepyruvate C00331 803 N6-(delta2-Isopentenyl)-adenine C04083 - Tryptophan C00078 6305 N-Acetylphenylalanine C03519 74839 12-Hydroxy lauric acid C08317 79034 Pantothenic acid C00864 6613 5-Hydroxy-tryptophan C00643 439280 Cystathionine C02291 439258 Carnosine C00386 439224 Thymidine C00214 5789 Uridine C00299 6029 Glucose 6-phosphate C00092 5958 Adenosine C00212 60961 Inosine C00294 6021 Xanthosine C01762 64959 Ophthalmic acid C21016 7018721 Glutathione C00051 745 UMP C00105 6030 2,3-cAMP - - Lactose C01970 6134 3',5' cyclic GMP - Guanosine C00387 6802 NAD C00003 5893 Pyruvaldehyde C00546 880 Pyruvic acid C00022 1060 Alanine C00041 5950 Thymine C00178 1135 METABOLITES_END #END