#METABOLOMICS WORKBENCH Wei_Xu_20221129_185214 DATATRACK_ID:3613 STUDY_ID:ST002373 ANALYSIS_ID:AN003868 PROJECT_ID:PR001526 VERSION 1 CREATED_ON November 29, 2022, 8:18 pm #PROJECT PR:PROJECT_TITLE Extracellular metabolome of activated CD8+ T cells PR:PROJECT_SUMMARY WT OT-I CD8+ T cells were activated with plate-bound anti-CD3 and soluble PR:PROJECT_SUMMARY anti-CD28. Blank media or media post 10hr, 30hr or 48hr cell culture were PR:PROJECT_SUMMARY collected for mass spectrometry analysis. PR:INSTITUTE Johns Hopkins University PR:LAST_NAME Xu PR:FIRST_NAME Wei PR:ADDRESS 1650 Orleans Street, Baltimore, MD 21287, USA. PR:EMAIL wxu29@jhmi.edu PR:PHONE 443-220-9936 #STUDY ST:STUDY_TITLE Extracellular metabolome of activated CD8+ T cells ST:STUDY_SUMMARY WT OT-I CD8+ T cells were activated with plate-bound anti-CD3 and soluble ST:STUDY_SUMMARY anti-CD28. Blank media or media post 10hr, 30hr or 48hr cell culture were ST:STUDY_SUMMARY collected for mass spectrometry analysis. ST:INSTITUTE Johns Hopkins University ST:LAST_NAME Xu ST:FIRST_NAME Wei ST:ADDRESS 1650 Orleans Street, Baltimore, MD 21287, USA. ST:EMAIL wxu29@jhmi.edu ST:PHONE 443-220-9936 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BL/6J SU:AGE_OR_AGE_RANGE 6-8 weeks SU:GENDER Male and female #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 - 10hr_M_01 Treatment:10hr blank media RAW_FILE_NAME=10hr_M_01.wiff SUBJECT_SAMPLE_FACTORS - 10hr_M_02 Treatment:10hr blank media RAW_FILE_NAME=10hr_M_02.wiff SUBJECT_SAMPLE_FACTORS - 10hr_M_03 Treatment:10hr blank media RAW_FILE_NAME=10hr_M_03.wiff SUBJECT_SAMPLE_FACTORS - 10hr_WT_01 Treatment:media post 10hr cell activation RAW_FILE_NAME=10hr_WT_01.wiff SUBJECT_SAMPLE_FACTORS - 10hr_WT_02 Treatment:media post 10hr cell activation RAW_FILE_NAME=10hr_WT_02.wiff SUBJECT_SAMPLE_FACTORS - 10hr_WT_03 Treatment:media post 10hr cell activation RAW_FILE_NAME=10hr_WT_03.wiff SUBJECT_SAMPLE_FACTORS - 30hr_M_01 Treatment:30hr blank media RAW_FILE_NAME=30hr_M_01.wiff SUBJECT_SAMPLE_FACTORS - 30hr_M_02 Treatment:30hr blank media RAW_FILE_NAME=30hr_M_02.wiff SUBJECT_SAMPLE_FACTORS - 30hr_M_03 Treatment:30hr blank media RAW_FILE_NAME=30hr_M_03.wiff SUBJECT_SAMPLE_FACTORS - 30hr_WT_01 Treatment:media post 30hr cell activation RAW_FILE_NAME=30hr_WT_01.wiff SUBJECT_SAMPLE_FACTORS - 30hr_WT_02 Treatment:media post 30hr cell activation RAW_FILE_NAME=30hr_WT_02.wiff SUBJECT_SAMPLE_FACTORS - 30hr_WT_03 Treatment:media post 30hr cell activation RAW_FILE_NAME=30hr_WT_03.wiff SUBJECT_SAMPLE_FACTORS - 48hr_M_01 Treatment:48hr blank media RAW_FILE_NAME=48hr_M_01.wiff SUBJECT_SAMPLE_FACTORS - 48hr_M_02 Treatment:48hr blank media RAW_FILE_NAME=48hr_M_02.wiff SUBJECT_SAMPLE_FACTORS - 48hr_M_03 Treatment:48hr blank media RAW_FILE_NAME=48hr_M_03.wiff SUBJECT_SAMPLE_FACTORS - 48hr_WT_01 Treatment:media post 48hr cell activation RAW_FILE_NAME=48hr_WT_01.wiff SUBJECT_SAMPLE_FACTORS - 48hr_WT_02 Treatment:media post 48hr cell activation RAW_FILE_NAME=48hr_WT_02.wiff SUBJECT_SAMPLE_FACTORS - 48hr_WT_03 Treatment:media post 48hr cell activation RAW_FILE_NAME=48hr_WT_03.wiff #COLLECTION CO:COLLECTION_SUMMARY Blank media or media post cell culture were collected and centrifuged at 1200rpm CO:COLLECTION_SUMMARY for 5min. Supernatant were flash frozen in liquid nitrogen until further CO:COLLECTION_SUMMARY analysis. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY CD8+ T cells were isolated from spleens and lymph nodes from WT mice. Cells were TR:TREATMENT_SUMMARY activated with plate-bound anti-CD3 and soluble anti-CD28. Blank media post 10, TR:TREATMENT_SUMMARY 30, 48 hours in the incubator or media post 10, 30, 48 hr activated CD8+ T cell TR:TREATMENT_SUMMARY culture were collected for MS analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For measurement of extracellular metabolome, 625 µL of media was added to 375 SP:SAMPLEPREP_SUMMARY µL acetonitrile ACN. Samples were stored at -20 °C for at least two hours SP:SAMPLEPREP_SUMMARY followed by centrifugation at 14,000xg to precipitate any proteins. 250 µL of SP:SAMPLEPREP_SUMMARY the supernatant was mixed with 250 µL of water and added to a 3 kDa molecular SP:SAMPLEPREP_SUMMARY weight cut-off filter spin column (Microcon YM-3 Centrifugal Filter, Millipore). SP:SAMPLEPREP_SUMMARY Samples were centrifuged at 14,000xg at 4 °C for 30 min. The flow-through was SP:SAMPLEPREP_SUMMARY saved for LC-MS/MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Prominence UFLC CH:COLUMN_NAME Waters XBridge BEH Amide, 2.1 x 150 mm, 2.5 μm #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS The optimized MS parameters were: ESI voltage was +5,000 V in positive ion mode MS:MS_COMMENTS and -4,500 V in negative ion mode; dwell time was 3 ms per SRM transition and MS:MS_COMMENTS the total cycle time was 1.57 seconds. Peak integration for each targeted MS:MS_COMMENTS metabolite in SRM transition was processed with MultiQuant software (v2.1, AB MS:MS_COMMENTS Sciex). The preprocessed data with integrated peak areas were exported from MS:MS_COMMENTS MultiQuant and re-imported into Metaboanalyst software for further data analysis MS:MS_COMMENTS (statistical analysis, principal component analysis, generating heatmap, MS:MS_COMMENTS enrichment analysis, etc.). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AUC MS_METABOLITE_DATA_START Samples 10hr_M_01 10hr_M_02 10hr_M_03 10hr_WT_01 10hr_WT_02 10hr_WT_03 30hr_M_01 30hr_M_02 30hr_M_03 30hr_WT_01 30hr_WT_02 30hr_WT_03 48hr_M_01 48hr_M_02 48hr_M_03 48hr_WT_01 48hr_WT_02 48hr_WT_03 Factors Treatment:10hr blank media Treatment:10hr blank media Treatment:10hr blank media Treatment:media post 10hr cell activation Treatment:media post 10hr cell activation Treatment:media post 10hr cell activation Treatment:30hr blank media Treatment:30hr blank media Treatment:30hr blank media Treatment:media post 30hr cell activation Treatment:media post 30hr cell activation Treatment:media post 30hr cell activation Treatment:48hr blank media Treatment:48hr blank media Treatment:48hr blank media Treatment:media post 48hr cell activation Treatment:media post 48hr cell activation Treatment:media post 48hr cell activation Urea 285141357.4 271538886.7 289128554.3 272680127.8 278166339.8 289444513.9 275536866.1 300726825.1 295045640.1 277773688.9 286569670.2 275182193.5 297534553.1 297780738.5 300201644.7 315867195.7 299863924.4 307981930.4 ethanolamine 1605893.824 1653754.591 1665939.495 1680882.794 1741083.853 1889932.917 1772775.54 1632436.167 1870343.006 1835777.688 1907029.433 2018409.766 1982764.57 1872757.279 2391871.804 1700321.077 1977921.733 2086763.363 Imidazole 2316502.919 2572153.409 2734464.471 2957634.212 2763957.107 2673012.452 2318772.346 2471828.053 2483431.333 2682443.599 2529514.476 1958157.83 3078052.104 2052492.876 1649737.085 2841008.604 2185000.967 2212902.447 glycine 558629.8756 476370.3366 454508.9693 598002.2086 443518.5256 478845.573 379587.3657 559177.4045 466157.562 466327.352 430197.5347 393044.3321 581550.3113 490167.8247 512803.6529 464070.6405 415660.0161 582477.9085 alanine 26529350.76 25218143.75 25741884.18 28912024.73 29522626.23 28442508.54 26981059.13 25332390.24 26457868.3 24168319.39 23695046.68 25324781.41 27273021.06 27980593.36 29132843.84 31641191.51 31332733.12 31781550.4 4-aminobutyrate 152901.8896 183871.8178 151751.9367 75682.94474 158378.1872 143888.1786 234500.7649 180570.5453 194827.7811 193452.282 198783.3596 145700.2365 290627.8208 102821.6143 204214.7544 251817.3381 284150.984 244710.7599 serine 150373322.7 141280626.5 138266533.9 145307782.2 144947162.1 151413724.7 145364279 145459110.1 144406172.2 137331270.2 126843664.9 129888582.8 153498508.4 148915049 147104554 100297866.9 95719843.68 97864842.15 cytosine 170342.6122 217091.2329 182418.4958 219492.1521 233209.7624 208084.7736 136187.3849 141844.5869 149449.0551 466367.9588 566863.7163 436279.344 180659.7572 184481.1565 171335.1892 1339881.503 1265514.095 1504647.706 creatinine 105803687.3 100801059.5 104148866.3 126419862.7 130183454.5 126881550.5 99548623.5 106872310 109080541 108209219.9 108430529 108041543.1 109860738.2 115706952.1 114943853.4 108961669.5 112102992.5 120919691 proline 52307702.64 51115220.64 49224314.9 55236982.43 52513589.3 50090415.42 53986127.73 50428776.44 51744454.71 44980164.32 45997684.43 50926154.9 51339204.94 50883426 54871703.27 46299502.45 48784632.26 43657045.71 indole 958072.568 927883.3469 879887.9612 1013553.569 838613.9953 1025184.034 1014500.01 992048.8047 1102017.578 751668.6734 775829.8244 677033.174 959985.1105 923047.1901 1014741.167 396571.7265 336927.9608 322949.4258 valine 17083572.7 16282143 14337057.7 17578236 14358920.75 17933946.16 13351937.69 17036457.66 17251285.89 11336898.78 16439973.77 14478451.44 18695344.22 19810194.66 18972720.93 4940116.847 5149767.132 5381579.566 threonine 105142756.6 108414986.2 93745704.13 101389673.3 104760113.9 104133951.7 100616975.4 102568649.8 101106318.6 88180129.84 92306350.45 87761951.95 113490178.9 111793690.5 110403205.3 54857959.99 56712436.16 54467847.09 homoserine 422625.1128 425496.8257 338471.3495 588494.04 379360.0208 493727.0942 339437.657 366391.285 468431.4014 333649.5105 461215.8539 385549.0162 472059.4039 391586.0772 406750.4436 437972.9642 423690.0584 403431.7917 purine 1595420.494 1670453.352 1579356.921 1554402.448 1697497.53 1658702.123 2148530.658 1628458.686 1695360.2 1275187.459 1382021.521 1371984.908 1654034.836 1543983.206 1731873.741 496751.1969 421454.176 504113.2468 cysteine 4689217.418 4304590.44 5085145.605 3899745.33 4152822.76 3999601.729 4550751.585 4625099.004 5685131.07 3755565.432 3241091.419 3693684.286 5354102.406 5056458.619 4387751.797 2087607.59 2032919.007 1704720.588 creatine 24694823.53 22373387.07 23595684.55 25187949.68 25652795.98 27967221.78 23401774.23 23422886.99 25088591.68 22854765.73 25865399.21 23058464.9 25142159.25 24938695.51 25683381.27 25209102.5 27933639.92 25678150.99 nicotinamide 369019597.3 356220102.1 373524210.4 394223035.8 387516213.7 405465817.9 350428965.9 383445039.1 381281882.8 369847914.6 381980267.9 360638201.3 443831149.1 423452384 430328328.6 458725095.8 428391003.1 458500947.9 Imidazoleacetic acid 3515035.975 2859481.521 3105843.952 3055941.813 2882379.853 3200144.595 3455858.519 3946166.339 3503605.457 3434145.566 3168101.251 3112595.213 3535272.772 3707172.952 3518615.306 3619306.775 4160988.424 3747278.98 thymine 4395108.077 4097891.733 4267275.498 3928400.987 3622312.263 4012314.948 4107457.196 4340241.274 3869380.652 4620155.654 4709328.808 4764971.316 4116814.271 3697130.768 4137915.24 4964645.513 5697156.34 5837454.336 DL-Pipecolic acid 747049597.6 727082917.1 720400455.6 749006324 731476489.9 733115662.4 794201033.2 806116432.2 808155314.9 784722432.7 771125823.7 774082751.9 834912974.4 848183892.4 854695430.9 862727234.5 800040790.9 833747821.4 hydroxyproline 127535525.3 113001054 127757499.9 131763071.5 131667555.4 130598788.2 124591252.8 131906660.7 120158716.2 128694848 125866768.8 127560699.9 132579381.9 136808200.4 130879852.5 131305233.7 130081861.7 123732877.3 leucine-isoleucine 374071586.2 382225442.6 387742154 392223239.6 412525455.4 381170286.9 382784345.4 408574416.3 405093846.1 397752077.6 413756356.9 382648198.4 404221862 405215277.2 431754329.8 460939741 448191781.1 451355361.2 ornithine 24343667.39 20575236.14 20184682.32 24354504.84 24657544.97 24924443.93 35351525.7 31276119.04 33948136.62 32082090.78 32484060.66 31776606.88 46611140.38 46602237 45512735.1 57823019.79 58236360.16 56512573.64 asparagine 157121743.5 147508305.7 154761174.1 161003142.7 165982871.5 166836163 148309222.3 158707382.1 149210877.6 154416696.5 139769861 146366488 163838010.7 155407654.3 152553976.2 153253693.1 143930402 142201184.7 aspartate 229652369.8 192453153.2 211021112.4 224893225.8 230296679.4 227179668.5 209785672.2 235111835.9 219366524 222676339.3 214564037.7 208008925.2 230738949.6 222255468.3 212458632.7 245886096.7 231351238.5 235210636.8 adenine 1327621.967 1431686.744 1287613.661 944600.4302 1170676.504 1398264.601 1378094.113 1302071.634 1257513.632 1000269.024 792811.8839 1136009.884 1078628.91 1495352.496 1161372.402 420054.1685 465488.1346 726009.9678 Methylcysteine 1177227.578 1354104.221 1175178.544 1305692.17 1232339.68 1229970.773 1024996.509 1239307.442 1418359.612 1008848.395 1061397.757 925447.6923 1282170.797 1149553.648 1158131.313 428640.3566 564952.5097 645372.7247 homocysteine 381227.5891 782352.2462 681410.4289 402899.14 411316.9956 345784.1293 530712.2148 490960.4225 402795.4429 739811.2526 477688.96 562946.9841 554939.288 759189.9437 479582.4505 553516.6727 704843.4698 716899.977 methylnicotinamide 18383831.34 18476192.87 15349691.82 16994335.83 17863203.01 18921170.02 18364580.58 19929480.1 19444828.53 1207444.232 1274345.85 1064246.306 19743007.63 19676525.03 19706497.67 147163.1597 189774.313 238815.3954 histidinol 43957.88787 29734.77795 30336.5294 53947.29961 53088.37583 58737.03511 22788.00835 41830.60794 79825.43997 10862.54251 42012.30662 34907.58298 40063.65021 45540.26878 46918.66981 10759.01141 28491.33283 43128.08817 lysine 41828613.55 36558202.4 40354556.75 39435083.69 40938327.11 41716037.16 41914566.21 39326335.05 39715086.17 33442695.79 29889604.25 31560072.66 44898434.05 42245253.7 42263929.36 7189548.1 6088781.986 6264385.519 glutamine 377329209.4 374119039.6 379930923.1 385739144.3 382550016.8 388899261.3 374135190.9 354436626.9 357848675.3 369492897.6 365276041.5 359245116.3 358662399.2 367932365.4 362042886.5 340660185.4 328328464.6 325518095.4 O-acetyl-L-serine 1484410.376 1359093.181 1346412.041 1213407.879 1342604.394 1217577.892 1320961.109 1093877.301 1227721.618 1212781.22 1274622.818 1151501.687 1157049.708 1059675.481 1267416.65 2088337.115 2048483.76 2190621.729 glutamate 339841579 321354987.1 301614376.1 330551228.3 313789081.3 318502158.8 327935185 316663986.1 333788227.3 330791996.2 340502516.9 328206034.8 315931081 329517059.5 327033175.1 343067711.8 336896571.7 340733152.1 methionine 53351335.62 48881486.08 51172358.55 55081775.75 56374143 55913172.02 50592721.12 53061086.18 55349302.06 41587219.36 42047810.71 44127020.87 54793335.57 53345072.71 56122203.61 21339258.22 23229345.86 22094399.67 histidine 287971720.4 279372927 283061559.4 307976519.3 293248693.2 290211179.6 263938575.5 285888035.8 289589229.8 253120262.1 252752859.3 245124610.5 278088305.7 260912224.8 264526752.1 204393767 194612068.6 181954246.2 carnitine 32516171.42 33081580.02 35327494.65 31032244.74 32254955.25 32448477.55 29501396.59 32690864.12 32363667.78 32314501.9 32004787.46 32674576.5 32942595.43 29867382.42 34788601.33 33947820.54 32560788.93 34191722.96 Methionine sulfoxide 8159921.018 8969551.9 9451065.909 4673982.399 4524042.976 4676967.208 10894789.18 10542891.21 10648539.73 6595899.881 5929986.769 6686010.435 14005199.85 13529221.39 14573803.84 5055101.255 5447330.927 5199541.705 phenylalanine 126869022 120426545.7 122713602.9 128940849.5 127262025.6 128260824.9 124217017.2 125394279.8 126214513.1 105411332.3 110146771.2 107233074.7 131451507.9 133322067.2 130822896.9 56015453.68 56417880.53 55194299.68 pyridoxine 145667661.4 150233272.2 152833002.8 163220846.3 160644215.8 161887967 129605922 143936476 151270330.3 128697640.5 129083687.1 136516128.1 137872447.2 150303186.9 154612575.6 117800894.9 125424440.3 123059440.8 1-Methyl-Histidine 103821960.2 103708059.7 99937880.91 129436495.3 126906584.8 122128129.4 108496823.7 78217411.64 96335594.3 96489605.26 95391117.56 94935998.49 103311371.7 76915185.11 84435699.62 116415336.3 118277229.2 95496996.25 N-acetyl-L-ornithine 27392606.99 28307083 26957878.93 32036286.84 29316111.01 30896917.26 28938868.53 27287315.36 28049336.63 25135715.98 28386581.42 27424240.72 28732880.96 30258677.04 25557054.36 27710732.75 27328173.91 24309894.92 arginine 455983987.9 422756712.7 420685554.3 506198911.8 522010906.8 485065869.6 417675488.8 407470652.4 415173355.3 423577760.7 420797485.4 417203106 405701166.6 414639852.7 384454135.2 415476207.2 409869529.3 394427504.7 citrulline 27921174.97 26257235.8 27000609.69 32024228.67 31865082.78 30596286.51 26986067.69 27917320.58 26810555.1 27239158.4 27052622.74 23490515.14 28713794.56 28456735.47 28503275.8 27564526.4 27240664.5 27051306.4 N-carbamoyl-L-aspartate 371526.0156 357887.104 480334.9007 326561.5349 289892.079 413917.9566 359485.1232 515079.7724 478553.5364 583453.7546 289479.5512 382082.9138 431431.4931 392330.9954 581509.5846 541931.6504 471768.464 425582.8218 glucosamine 11859742.26 12347777.34 11943067.04 11248570.84 11495202.44 13954906.17 13924982.88 14094386.95 13850669.11 12797528.99 14515562.34 13354759.36 13814659.26 14029186.24 17197824.58 17597913.3 13389745.35 15619968.98 tyrosine 7289628.076 10820229.33 9260039.274 9619964.453 6672558.568 9790171.009 10455189.92 10294769.9 7183747.558 8908246.91 8193008.191 7792196.123 7382362.713 9856767.522 8905486.284 3722984.381 4281370.918 3987065.462 N6-Acetyl-L-lysine 66940070.14 64197955.11 65519265.04 54518771.24 55890299.54 63765718.6 60706236.12 66807040.11 73772775.38 61192993.68 64363011.88 72056179.44 74468498.69 68844867.88 61628921.32 75946662.19 76229766.42 72266199.73 N-acetyl-glutamine 18465646.44 18538757.94 21420372.76 14157657.74 17904941.83 20779456.79 19717158.28 23816695.08 21400967.7 18863569.2 21450016.68 26491344.49 22818633.23 23092490.55 21996834.65 22807041.51 25836885.39 25785281.38 N-acetyl-glutamate 26249573.82 23645596.85 24204833.36 28063273.46 27166572.1 28263198.25 32775349.49 32942089.27 34088842.03 32623460.8 31268063.96 28574517.15 43128399.53 42352581.94 39037366.72 40456705.31 40475473.1 41236794.65 Ng,NG-dimethyl-L-arginine 19519888.85 19796881 17153402.73 23287331.48 17752084.6 19693957.35 16353813.16 16350180.52 14752956.58 20511674.6 20170006.69 18147353.96 16181506.29 11944036.87 13915847.48 23966903.98 20616416.96 22296248.25 tryptophan 22620913.55 21746884.64 20611748.46 20824766.51 18841745.28 21811499.5 24972686.71 21639664.95 24044372.58 17927624.76 18965389.05 16693759.83 22488085.98 20669020.67 24159147.66 8187709.027 7922715.974 8232197.903 Kynurenine 532315.4068 414717.504 475279.9349 620872.92 588455.5468 532223.1218 450153.8326 512917.9089 623796.9941 532920.6218 604418.8432 615902.2801 603351.0478 549927.1593 574937.4519 680731.7429 673488.8257 744929.9905 cystathionine 1133335.568 1111962.572 1165865.237 1295670.795 1345205.591 1498035.907 972821.4319 1378458.145 1288896.073 1144023.323 1457311.973 1058283.421 1282966.847 1423429.613 1086924.623 1250992.828 1449953.781 1551730.111 Cystine 191325009.9 181233548.3 196712069.5 172552411.2 175909342.5 173569655.4 190958299.4 192673255.8 197245223.2 171263182.9 172883092.2 172335131.1 196458571.2 193538360.9 184651953.8 120640252.7 115158513.4 109420200.6 cytidine 2340625.533 2661326.877 3127553.038 3733261.059 3332724.921 3693664.692 2125084.648 2945076.031 2834005.468 308605.2554 405329.0854 378951.7101 2316313.402 2667651.724 2905398.402 247908.5911 259271.8341 228534.918 biotin 105717439.4 98589751.46 99002636.29 109716939 101959406.3 104850978.7 94090360.17 98167003.69 98107637.75 94598628.6 97555638.14 92856775.85 103086959 102296844.3 99457202.29 108183188.2 100198901 104525745.3 deoxyadenosine 38644.9296 38435.83299 76820.85886 42132.69603 74205.48362 104683.9284 45843.49515 14116.52573 42617.86377 22129.11919 63592.08673 63353.21007 35479.74225 54888.67106 58389.60867 40663.08369 47741.17462 51853.86194 Glycerophosphocholine 37367381.91 28840771.87 32674642.01 43968639 47309901.66 45063732.47 31966911.46 30117194.59 30022158.44 46589560.05 44196840.06 38446895.49 34343077.53 33635449.63 29568587.87 57966796.37 56215629.93 58867096.65 acadesine 25671.79952 27734.33452 34548.21434 16260.50214 9814.567337 13308.05543 29430.00549 31216.64619 30279.64139 47963.01812 66487.90926 79107.23682 27237.80678 34463.00082 12566.87721 461716.3853 405212.1401 468096.2817 D-glucosamine-1-phosphate 38993.25867 68866.03738 57461.80396 90922.34004 68337.98659 75051.76002 44268.12985 70824.82158 39909.20302 63426.85534 38443.80047 23232.20372 27779.21231 55409.03635 45921.76305 56114.59847 38411.59795 38242.01708 thiamine 36390284.22 42238808.45 39572593.43 51974759.8 49746026.65 53171792.84 33230868.28 31167824.8 30246522.54 39126272.91 41638572.73 40845507.11 25754654.22 25715643.29 22471127.94 51576175.19 45743156.78 50918183.84 S-ribosyl-L-homocysteine_pos 1444161.367 1540432.645 1470471.266 1662943.84 1833079.154 1532534.676 1525735.098 1548839.688 1478000.172 1543989.377 1615195.087 1518726.016 1607981.232 1480207.397 1724945.108 1571112.446 1641075.939 1706301.464 deoxyguanosine 116084.676 129798.2372 129212.1741 141994.2426 123440.9891 109039.0654 213701.4933 208285.365 152153.1172 130091.5701 130705.9144 219383.9136 287471.9707 208447.6544 246012.2534 161164.9272 235733.8305 272867.6253 adenosine 121985.2679 81987.40477 108512.9843 265252.1213 343952.8369 228702.5258 150797.6651 51516.05653 68280.40452 674404.2118 580788.9642 714184.3524 38258.72188 139539.3466 106906.6347 1445775.173 1070875.373 1524209.849 1-Methyladenosine 156365.7714 216730.8594 192815.9438 236496.7358 282069.8194 319707.7895 178903.2267 160225.8264 194347.7157 264560.2871 495744.736 435515.0768 130546.676 110892.2706 111839.3165 1329623.851 1218412.42 1409466.692 guanosine 211574.6598 217328.2129 219310.4668 315000.4855 325507.7084 347858.5071 153802.4843 209566.4775 244830.4664 220257.2785 285177.487 165061.986 163875.8033 249230.0486 193452.0534 162341.782 133069.5434 142745.3302 L-arginino-succinate 1018710.507 1107117.517 868241.2602 893427.1724 1104162 1464213.001 1079929.55 969137.2242 1261881.621 1477745.803 1415645.925 1440879.289 1414987.902 1381487.438 1375581.276 2637896.945 2413586.546 2367005.13 S-methyl-5-thioadenosine 167651.4641 172267.3259 212417.2915 789827.7509 503377.3813 522803.0552 316573.0644 316626.2323 245879.3199 3110977.515 3095881.105 2959860.7 352632.3067 346886.1901 326968.4685 6444078.856 5662675.275 6314695.565 7-methylguanosine 543539.504 447932.1149 470053.0269 608663.1676 493749.149 492575.2597 477441.6782 431521.2655 525637.294 759297.9302 728146.2007 812318.6861 460787.3345 468377.6472 403707.169 1452064.481 1756673.937 1696682.74 glutathione 564174.4987 673063.2082 632389.6312 554478.9571 758449.5773 583660.7655 589946.3423 574509.0847 644371.9749 720191.8786 570318.0855 496424.3206 501685.5897 466722.5853 441619.855 656612.6858 701245.7887 612223.2542 dTMP 10830388.75 10773943.94 10393414.3 11535038.64 12809532.1 12292709.9 12143127.76 11048947.25 11645711.79 10452985.44 12579597.34 10190041.56 12207864.19 12187641.79 10807753.85 10418004.73 11675517.4 12723821.57 CMP 513891.5853 456915.8441 371923.6323 642136.4886 567101.4507 510556.3901 11712.7842 412113.4411 313187.6316 676848.0966 729892.9508 600411.4032 357195.6025 417279.6242 343194.3017 1791462.455 1888339.859 1464716.579 Nicotinamide ribotide 62996.06417 77157.54605 61723.70916 130417.8831 111223.6709 73597.85219 78497.58479 164809.9172 115156.7319 98375.18795 98645.83264 80487.43634 207204.2568 159304.499 188039.0538 99172.6211 145188.8715 86701.43747 S-adenosyl-L-methioninamine 82800.0406 70516.5895 50347.31015 66414.06108 130472.609 57661.78448 63013.05787 20302.74547 34709.96125 51445.08579 43363.89128 42482.84116 70684.14416 61191.50873 67271.15922 51235.86967 19219.21436 42020.73595 GMP 26920233.55 24689175.56 21283124.31 74278742.19 62731592.25 54729055.15 16155005.24 16140102.91 16270210.22 19147656.4 18785169.27 17642573.77 132605.1806 15089815.1 14983775.73 16294017.83 16270431.35 16203857.73 riboflavin 2883646.272 1774577.728 2513375.347 2960259.606 2669658.019 2626197.15 3060859.206 2732512.66 2200334.23 2274468.259 2427206.95 2418567.686 2831620.206 2738700.302 2898396.661 2393043.892 1828321.124 2240963.929 folate 1983839.956 1466769.061 1609126.204 1860874.87 1987971.693 1907698.072 1592828.022 1545352.912 1727221.102 2017159.301 1471929.087 1756483.607 1672691.1 1820054.14 1595970.932 2010638.388 1709094.409 2084107.128 5-methyl-THF 75664.59913 125881.4123 101253.2389 103138.4163 113812.5822 95341.70413 82755.77471 97445.22439 75341.00586 74138.69055 90970.51006 61354.63161 54509.90326 68696.70591 56904.46608 96516.09486 89437.73447 76131.12793 coenzyme A_pos 12062.10546 111373.1735 100974.526 175555.8913 78363.9202 100480.8501 50879.28741 58034.43168 77588.52192 64292.03047 110855.0774 63166.69011 63630.32582 70529.48473 55467.37722 57756.2962 90955.75686 81297.45353 spermidine 304041.1 296176.3133 233958.1449 321914.3872 282352.1471 326529.0749 209112.939 230946.4526 232786.0102 258231.7884 214098.5537 284521.1557 253326.4592 250453.8996 203225.7642 302474.1351 291608.979 279449.9592 sarcosine 19765841.51 20842756.81 20904844.52 25762477.36 24737485.62 21786259.75 22052546.03 19710912.94 20130303.14 19801765.2 20725360.59 18328034.19 21055962.98 19213579.21 21711085.99 24265350.83 24711597.45 24117686.53 Glucose 2412850.469 1831247.878 2057941.974 4801415.751 2276441.086 3175716.042 1666136.245 1088143.425 1238497.169 1706017.969 1867172.206 1287929.836 1065611.853 1961047.461 1782998.101 2398678.036 1905045.821 1810223.32 Glucose-H2O 1005559.426 929356.5156 911124.0272 954708.7929 1063172.419 794015.2194 814851.3517 953511.7519 902036.7361 827385.2632 806062.3671 958801.5761 1031565.632 709352.1963 1020785.878 292034.1565 435425.8585 486296.6844 1-pyrroline-5-carboxylate(P5C) 9532739.803 10410890.5 10043306.11 10750301.46 10038970.23 12099956.14 9643456.269 9979781.408 11041028.35 10048666.79 9232109.323 9556553.695 11603483.54 11742627.94 12545789.13 10938978 9956554.818 9980293.04 guanidinosuccinate 81690054.4 76737597.88 81940596.95 91400694.2 91389610.36 88556949.23 85927354.21 76919759.51 84425966.83 74631776.26 76898406.4 75491661.09 85962727.6 84969204.7 81453180.99 78741784.74 73933759.05 72352383.53 pyruvate 1143414.731 1026611.279 1045460.072 4972208.24 4776839.291 5077724.05 960815.9056 940175.4895 976632.0156 6956280.189 6927675.887 7548719.74 1218620.511 1056090.775 1028567.708 6930524.78 6598060.747 6391090.931 lactate 498598205.2 501335951.7 507822977.8 523734752.7 515588088.9 535595017.5 541249097.9 533800167.9 529117330.5 724592452.8 723235839.6 707179310.8 545562599.1 548099415.7 508060498.2 1179937601 1156397058 1153803238 2-oxobutanoate 648295.7956 653147.9981 529273.1895 721657.3985 774081.282 643538.2004 620237.2435 662523.6628 589459.3208 786687.5914 863959.242 885563.3451 646029.1913 645381.6222 611778.1189 1201444.406 1157885.245 1088796.462 acetoacetate 527702.9266 510484.6438 536659.0014 596405.3114 634039.8683 657651.9364 609956.4307 546394.375 489449.6725 775100.6235 839067.337 769180.9595 518938.3074 572923.4645 607988.093 1003027.082 1043181.005 1131865.363 glycerate 1388907.945 1535752.199 1430945.737 1023458.954 1102872.257 1119562.144 1772329.403 1858171.772 1756459.48 1521631.741 1595477.389 1513543.291 2167963.729 2230732.99 2269715.171 2024140.86 2048544.804 2111800.738 uracil 1568799.746 1408301.526 1454391.447 1555000.745 1505421.152 1511100.638 1357387.418 1348067.844 1342569.984 1374559.601 1247816.171 1412313.961 1147557.227 1148141.673 1246104.582 982884.4396 937683.3303 1062131.826 fumarate 41032294.34 39526860.58 38156224.93 37082173.01 37352453.94 37389549.19 38556943.25 39329696.88 38430881.8 40447894.51 37862498.25 39191197.54 35669024.47 35000736.84 35039118.9 44541098.99 41638226.96 39981739.7 Maleic acid 41632876.4 39448270.18 36949905.25 36961202.8 36009117.37 36526711.32 37615137.91 38928287.36 37296041.96 39008157.24 36758773.95 37220379.86 35611142.12 35108121.47 35613850.36 43622831.99 41776634.98 42091827.14 2-keto-isovalerate 41430197.09 37758871.29 36459181.36 36421336.72 35419336.42 36564207.35 37346352.9 37633039.57 36963121.49 38921701.02 35206761.56 36690651.08 35536297.9 34683334.08 34906190.48 43113849.65 31072601.09 30551387.14 succinate 29904424.52 35708265.48 27731884.02 21490713.26 22496178.43 20397862.3 41092787.67 31475157.35 38137199.07 33529476.69 28633235.58 35879496.23 21614934.2 26312428.12 24183665.29 28718702.11 25079572.47 24768496.28 Methylmalonic acid 33385434.79 39028500.13 33099674.91 21086423.11 26624305.2 23287444.66 43543918.62 40520987.02 40585781.16 36074706.01 32207305.55 44271885.09 29557349.71 33963615.24 27573541.15 34340415.22 35520486.85 31625733.39 3-S-methylthiopropionate 208873.9338 233844.2911 195995.1233 205660.0033 207261.1637 217022.5411 148515.3562 122852.158 134859.4309 202427.7495 214477.4874 184767.1002 228921.9544 113240.5527 202303.9992 254020.7508 98004.55989 235355.899 nicotinate 700894.2932 713503.2977 633092.7854 672596.1632 675161.0856 746180.0083 744293.5526 721790.8467 762115.2946 650652.6774 777396.0198 669514.7638 681389.9265 713493.294 768833.1463 730327.1216 645908.2834 655574.4016 taurine 695540.2295 628028.2869 716926.4711 808205.2839 818440.4981 711750.7714 736925.1833 789654.7884 757330.4489 411803.1883 360527.2208 456598.3428 737642.3978 847979.9024 820370.2734 221387.0252 221893.3391 217152.6267 Pyroglutamic acid 52279713.52 54974083.28 49114304.81 53851756.26 51145806.32 47861128.51 65281411.87 61998509.65 66039827.03 62713369.33 60337079.22 60680397.45 71424088.92 70762861.35 73302810.54 73633837.49 64001780.09 62587678.92 Citraconic acid 1226572.451 1255504.429 1191770.111 1468263.74 1421539.847 1437722.136 1243107.932 1334409.103 1354369.316 1725698.909 1751180.333 1654383.86 1691554.84 1646163.851 1521267.086 2430157.469 2396910.053 2815205.314 2-ketohaxanoic acid 33826.14242 40439.55259 66027.7287 39464.26418 31760.25437 26113.22006 29495.30642 25652.09849 22562.61935 178791.0515 98731.25919 167559.3039 97698.52754 45604.29501 54738.49992 249472.2668 332172.2946 274253.5437 N-Acetyl-L-alanine 259238.3486 422881.3976 256190.0425 163348.2906 202050.0762 187544.8513 235773.3425 245951.78 273602.1453 421918.4435 388593.4321 506804.0711 213673.527 298545.9314 236236.931 804802.931 1193066.53 927249.157 oxaloacetate 1037915.897 809245.4352 1182051.119 936584.6077 908868.8873 994872.3821 1092893.32 1053938.349 1014570.911 1321395.521 1482556.942 1074550.025 1481370.749 1260632.589 1441572.356 1603754.153 1551594.83 1473676.563 Hydroxyisocaproic acid 138025.3817 51631.9134 211916.7856 134334.3646 135938.5046 115663.0466 114977.3068 119514.2889 152367.7446 113923.2008 153078.5908 139352.7599 145707.5362 116040.259 156166.1182 233797.5542 148913.1485 179968.2564 malate 25845533.51 28001242.47 28165775.31 25268951.05 27116475.76 30271227.78 26909273.36 29327303.79 31512331.56 31522593.34 34894015.46 35674866.39 33132196.44 34792368.96 35656471.1 70532929.13 74592496.97 83530762.26 hypoxanthine 14471712.97 11483499.17 12644317.13 14955906.06 13953395.31 11712825.76 14217796.49 12437068.62 11757864.72 817466.1401 733442.5854 743178.7746 13758336.76 13136631.14 12160164.25 152097.9665 119303.3728 152197.4481 anthranilate 1217972.886 1177668.49 927664.2973 2720018.376 1821955.437 1457936.608 1026356.621 788273.5449 643125.8883 1404822.669 779198.9714 959204.6768 742888.7646 615740.6512 635010.0816 840053.8827 618801.5767 625666.3636 p-aminobenzoate 1413658.791 1153669.715 998869.6245 2676993.802 1797791.464 1440535.925 1201490.872 743112.5636 551234.1661 963009.9766 910621.8396 997826.6727 632596.9995 503288.1259 605752.2446 853673.5966 452044.9216 513524.2789 p-hydroxybenzoate 9003029.778 7952319.557 7940418.605 7163039.541 6918834.941 7922079.484 9963132.174 11123230.2 11517410.69 8869851.182 8755849.61 8543731.859 11148154.56 11690336.04 11713824.5 12358379.48 12477878.84 12418672.94 acetylphosphate 1556259.813 1925280.818 1760919.161 1455021.555 1889380.865 1850076.984 1843501.499 1937656.054 1838517.073 1772103.21 1973119.245 2018287.27 1768002.628 1829259.268 1966257.043 1878056.161 1911916.936 2156236.988 Carbamoyl phosphate 264392.2356 230397.4432 252604.8033 609107.7627 517917.4763 467879.3621 232437.9112 214336.2272 234621.1778 562701.5587 575844.5997 564167.0335 223464.6285 163271.4804 191431.6867 595943.7349 646248.4487 637735.7839 2-Hydroxy-2-methylbutanedioic acid 4942534.001 4759557.371 4635386.091 4310048.242 4355034.061 4239260.605 4836363.178 5378796.496 4524988.92 4856078.111 4554010.272 4485454.625 5164788.285 5351951.442 5155361.445 5860079.683 5529262.1 5971350.197 3-methylphenylacetic acid 5546627.344 5342210.156 4993131.743 8225931.372 6073281.8 5732145.563 5867093.664 4749556.101 4844850.889 5961854.953 5103098.085 4734848.849 5844481.446 4975605.79 4647052.808 6013748.965 5233420.272 4524298.635 xanthine 19182152.58 15893374.79 17330706.17 21268168.72 19703744.6 19432514.65 19623957.08 19914217.03 19699632.89 20091096.93 17841957.27 17298942.87 21576986.29 19056688.96 20963764.09 18429692.52 17291126.21 18760844.59 Hydroxyphenylacetic acid 4348938.716 3711915.185 3445759.333 5626273.262 4597015.075 4085528.1 4379647.676 3526018.612 3222511.784 4284470.454 3694614.192 3461923.412 3834283.311 3644777.681 3241304.661 4261397.862 3533550.829 3228275.603 orotate 30659388.07 27862610.42 27654903.23 36811234.72 37379982.24 37309037.89 27015343.64 27594669.19 27753339.06 30437513.95 27589172.31 30445093.57 34963569.86 32329053.02 32528147.91 31540273.76 35138044.7 34595783.41 dihydroorotate 15953087.1 15022695.47 13903917.63 19724549.93 18899114.59 19993224.77 13067196.92 15395909.22 13367385.38 15023386.45 14792682.05 14245703.17 17241637.54 17525871.87 16257389.52 15681402.62 18547075.98 16712012.47 allantoin 18542577.92 17383233.68 16070607.93 20299434.33 17983825.37 17589744.65 17892710.34 17232394.23 17665804.41 18636481.29 18194446.23 16607296.06 18308378.25 17496251.8 18845981.36 18951206.8 18315439.1 18521820.5 Aminoadipic acid 1741846.886 1511726.454 1539826.186 1498175.71 1380596.257 1553824.204 1479425.278 1448498.88 1466830.374 1595425.344 1519015.073 1485416.396 1444568.073 1555821.041 1480906.781 2004530.021 1791253.826 1809487.438 Indole-3-carboxylic acid 1043321.832 938639.8969 1125019.791 936346.1333 957381.5998 1007469.652 950650.6939 927554.5333 954814.4161 1020643.761 1050470.759 1013456.226 944223.1158 908572.5751 927407.4902 1325552.145 1247374 1292285.532 Atrolactic acid 136953.2689 150324.7745 111142.1725 122806.1085 83839.55317 106535.1245 158201.6493 158433.9026 127670.3026 152788.9522 138859.8526 159205.4682 171713.2261 155688.9333 135388.886 132883.4074 138584.835 136646.4835 Phenyllactic acid 198576.8807 162092.6752 149368.7341 264073.4228 186427.4724 144081.6339 253422.0798 186859.4099 167309.962 229842.8973 202638.6151 124486.992 214496.45 180534.5303 168224.0081 304971.542 193035.8303 187303.6224 quinolinate 2402307.933 2298197.405 2344263.275 2627270.351 2469599.681 2652060.371 2322911.984 2097789.202 2350771.533 2334623.541 2230719.934 2429282.441 2472635.224 2484211.672 2359333.206 2590425.852 2490788.258 2575661.143 phosphoenolpyruvate 852777.0308 847559.6601 788894.2161 1408795.341 1078348.967 1113747.471 988216.8314 743004.7179 727780.3742 951497.4733 867436.9406 751725.7164 912955.535 806277.167 790677.9703 1094973.371 824565.05 876140.0743 Uric acid 3425940.788 3443388.942 3488843.989 3942765.506 3898735.72 4259520.889 3197434.166 3518904.321 3348155.396 3788361.201 3996426.299 3918446.296 3589765.782 3528065.767 3390396.045 4610841.247 4867457.787 5704567.63 shikimate 3333715.335 2931199.91 2884823.549 1866619.055 2576716.826 2966857.778 3300938.335 3762688.444 3389291.9 3301291.976 3575503.193 3487223.284 4672253.815 4178238.116 3932854.323 4953322.6 4654847.242 5108580.229 aconitate 3254901.663 3367966.407 3079056.469 3466217.242 3874269.034 4024001.219 3521606.405 3879037.125 3848942.008 4807193.787 5549849.043 5226157.613 4609734.138 4389244.737 3847717.365 6993707.588 8645828.899 7984225.92 Ascorbic acid 1149588.924 928879.8753 829311.2381 1502213.385 1109854.924 893332.0036 1168760.266 739702.524 644673.1161 1080895.278 890256.579 678089.6135 904698.2571 805039.6365 770441.5973 1034657.654 823106.5088 719512.8351 2-Isopropylmalic acid 1984210.82 2136286.716 1961391.361 2152217.897 2029728.906 2182669.175 2087555.655 2083321.313 2102835.234 2054747.704 2034178.438 1979211.928 2406714.787 2210301.582 2088436.451 2429109.64 2267236.258 2645692.118 Pyrophosphate 422616.6809 874960.9641 700346.5011 273896.1014 445660.5292 478938.3019 1141769.927 1475199.214 1493307.541 751176.8474 829102.3529 897659.3257 1469579.951 1763829.174 1792733.42 1419151.103 1578110.969 1752268.418 myo-inositol 1592299.112 1528738.025 1509893.554 1790129.328 1647120.2 1633997.708 1681717.006 1601762.884 1543121.608 1528370.618 1411968.408 1430715.424 1741728.89 1686346.484 1675493.125 1791921.862 1683611.233 1703739.92 citrate-isocitrate 50563886.7 67863964.72 73131502.91 42098657.24 61133233.2 68026909.6 80326065.01 85054782.01 95191668.01 67525725.53 73481684.03 76052831.95 91796778.31 93878081.08 109000732.7 94712104.35 99541534.85 107922136.7 isocitrate 1387499.391 1127776.924 1131236.413 1676412.148 1228805.517 1258638.816 1486324.231 1369315.277 1402534.023 1244602.194 1009039.283 1148312.659 1376109.743 1215605.81 1245858.486 1457510.724 1327678.626 1382402.603 citrate 24220250.09 30893328.84 33605006.47 20838642.66 25197840.3 30330967.69 33364259.39 37337427.37 40861955.72 30146489.1 32697160.68 32901100.01 42486058.17 45626792.53 45886115.78 42111049.62 45250009.14 46499425.11 Xanthurenic acid 879308.0446 754231.7821 805098.8542 547103.7432 466494.5582 557290.9309 988638.4393 1093444.528 1006133.749 893687.791 807501.7761 856960.1604 1178711.148 1012923.462 1077750.074 1120136.352 1098790.004 1082988.553 pantothenate 59348801.39 49121421.54 59172156.31 65186326.7 59303417.75 65171091.09 59155080.51 63878695.7 53577804.59 53004673.11 55720295.33 55240982.62 62362625.63 60212698.46 62035151.65 58222484.68 57245877.41 60491241.22 prephenate 85004.14469 79755.17342 49865.6623 57501.75455 68759.4342 50798.14145 90030.13444 85733.60902 87743.11892 65342.05773 56288.85884 83024.69976 90023.60598 84322.96221 66073.72518 73905.0472 82357.0711 82958.15937 deoxyuridine 90864.46693 58558.16196 82744.47742 70886.96114 57288.15204 77749.22102 58913.9025 58294.98031 86111.24251 238331.3907 229147.6779 222218.4209 71571.65339 83581.48075 58868.75681 732684.3391 741218.3114 715791.4714 ribose-phosphate 5668876.467 6033145.204 6222255.418 5894414.285 6424913.762 6015406.54 5146685.448 5121855.687 5713212.488 4692400.862 5400590.265 4587584.716 6008476.839 5841463.718 5867751.376 4589279.951 3726666.028 3861869.371 uridine 1514347.716 1194167.071 1222284.876 1110855.589 839811.507 897614.3575 1264369.04 1365973.429 1294642.096 135197.7227 117136.3859 112681.4561 1534434.778 1303198.81 1339121.264 109394.2326 83734.49129 95005.77027 deoxyinosine 127005.77 113516.9632 106481.1789 233338.3204 221718.2612 150897.3445 63087.55659 79243.56577 38525.54381 103161.5713 102007.2562 69243.21717 55683.42717 39369.76546 26322.83673 78418.52755 83125.36845 78329.88558 shikimate-3-phosphate 668981.8444 864112.8871 766951.6554 441982.1632 543613.1558 704773.2232 1244982.788 1288085.712 1276553.603 819854.5848 874108.1279 924877.9497 1164081.36 1275548.306 1493517.007 1422887.388 1522897.627 1617021.011 glucose-1-phosphate 955875.2746 958178.5091 568774.6674 731507.2011 587977.8506 546842.0372 1060358.201 938180.5033 1273420.68 780299.5439 599050.3499 991352.3796 882914.1 914443.75 813578.0902 1016726.644 1010784.587 1011194.655 fructose-6-phosphate 174978.7146 221146.5432 205324.8686 135337.8948 164560.2895 147957.3057 245024.5979 226365.8992 271517.3702 252216.5823 263266.008 234307.182 260891.945 233942.3341 255040.0625 218702.8822 223940.1941 188492.7039 1,3-diphopshateglycerate 2148415.94 2252750.138 2231753.39 1528978.048 1491175.613 1663438.564 2116887.53 2429489.727 2276777.089 2254502.599 2316359.623 2291005.008 3408567.022 3294995.804 3459172.293 2418711.494 2373127.48 2601118.334 inosine 303731.5397 282815.981 216528.6176 343265.0153 358519.4162 336252.3122 329908.088 277017.8115 286843.2466 260850.0831 213516.3763 250727.6445 283156.3916 236947.1356 331067.0031 335128.3321 329576.077 328533.1889 6-phospho-D-gluconate 388831.8713 408579.8433 331220.7785 431773.2352 437961.8493 423320.771 408195.4977 484287.8503 359655.5962 465731.4479 392899.5085 446687.7954 396321.9323 404818.133 466177.8635 521177.2437 479877.6737 435434.8133 dUMP_neg 129555.0506 125351.498 123386.9332 129842.8019 79453.77464 98280.29688 128620.3924 149118.3665 105362.3001 137184.6906 149559.8005 145470.8412 148725.3062 114871.557 127880.2483 155112.6166 113007.2752 134878.5075 octulose-monophosphate (O8P-O1P) 174076.5782 308665.01 328844.4602 133166.1422 193599.5387 231342.5298 655583.2214 792967.6657 803029.014 293156.564 432801.5562 440520.0545 792830.9203 921226.043 894954.3417 668905.3623 817827.4383 947263.0719 fructose-1,6-bisphosphate 359814.9502 359373.2499 370517.5179 189285.8782 263105.3372 318015.368 295853.1547 370760.362 392594.713 312737.701 407560.9797 405263.6721 302486.0902 367842.7289 410306.9607 495805.2509 583537.6011 567562.4316 Sedoheptulose 1,7-bisphosphate (SBP) 9993190.749 11020501.14 13906580.85 11515116.46 12444645.14 12522658.51 9596978.299 10022975.37 11414822.6 11360414.79 11402169.35 10283809.78 11587765.99 11338184.05 12388124.07 10316431.6 10862954.48 11586975.85 trans, trans-farnesyl diphosphate 100297.2484 134134.0375 79955.24718 67291.99595 56407.66217 82198.31383 128235.6444 126871.4895 111562.7334 110878.204 120979.3706 95570.37816 90877.73032 113043.9559 118210.9629 76866.62101 74922.55311 87845.59116 octulose-1,8-bisphosphate (OBP) 637485.0609 522953.7384 566937.3604 435658.6997 575379.5716 579016.4921 567255.035 623804.5571 576385.1701 527383.2393 432419.1868 494138.9351 467053.5502 489295.5349 614614.79 466943.44 559677.6641 515286.263 trehalose-6-Phosphate 97375.57837 120600.0721 143315.3591 73480.04654 100944.6532 113040.0047 199623.7177 278772.7345 226704.1523 125181.1557 127011.8765 134949.7758 237152.9365 257225.1169 305227.072 280934.4142 295187.0165 302267.2159 ADP_neg 8319439.627 8857940.587 9277121.377 4033043.272 5436228.826 5949156.398 10486538.94 10146843.38 10856434.46 9337790.428 10113006.16 10243812.85 10032529.2 10675575.05 10533432.35 10439331.29 11000169.81 10151881.93 dGDP_neg 8234891.245 8439952.367 8954550.961 4293160.475 5355415.585 6310363.981 10151239.95 11031120.6 10547627.43 9016616.616 9717777.549 10245237.83 10791652.4 10734484.25 10785152.77 10992968.02 10330440.17 10631086.73 FMN 283146.6255 274081.7368 262741.0339 238674.1144 274720.6776 237655.167 290690.0296 286441.0891 279861.8701 278957.0291 294317.3961 261992.0919 295739.8778 246454.739 280402.5709 279090.172 269760.2002 283504.2813 cholesteryl sulfate 998187.3154 704652.7541 701868.5151 2107467.001 1864328.681 1598648.648 218498.2731 272027.614 194368.1861 535886.9935 365223.1663 442431.0063 165762.0513 154249.7842 153859.1611 246003.9316 178528.056 189557.4435 ATP_neg 1010428.605 1106738.667 1142235.882 668961.6226 881546.5422 1126215.099 1147934.079 1334435.34 1288946.731 965608.275 1439109.347 1258324.825 1253491.29 1338806.802 1276558.998 1213022.468 1396382.819 1234403.743 GTP_neg 62830.58013 100160.7202 94169.52585 53690.56881 61671.26036 59542.63473 107615.7148 125930.4425 136252.6989 58846.02362 81418.68492 89890.84996 118769.5547 119371.8548 134278.9875 116760.8379 106220.0518 143123.9646 UDP-D-glucose 2850923.707 3024311.694 3003323.226 2184770.371 2553110.773 2666311.357 2991643.046 3014765.181 2983314.777 2830363.549 3027340.78 2987399.865 2831905.549 2908899.072 2840567.069 2865604.402 2987068.519 2885092.012 UDP-N-acetyl-glucosamine 2353554.08 2263692.605 2267166.114 1830330.354 1985533.537 2123639.43 2153661.575 2226231.681 2200447.486 2216362.142 2148509.774 2294452.377 2387892.366 2356669.449 2185335.043 2162554.4 2377931.612 2286804.777 2-deoxyglucose-6-phosphate 6215138.709 6574223.778 6391321.075 7260442.54 8790787.58 8130166.971 5784670.487 5651377.668 5904496.978 5063170.343 4874611.471 4909305.274 5420824.077 5734494.698 5937266.298 3139260.715 2824808.885 2874843.546 2-hydroxygluterate 11077750.49 11604290.09 11870912.38 9677033.372 10150059.82 10172280.44 12299137.17 12477274.19 12170301.22 12263313.35 11695925.27 10486459.21 13925164.21 13037239.24 13926304.71 16439708.72 14575771.54 15284460.14 Glucose_neg 3568213.287 3409073.245 3404352.835 3634204.768 3673454.44 2193118.498 3367244.891 3306426.484 4029570.888 2920506.605 3044694.72 2772517.997 4047204.187 3354700.626 3571698.702 1969130.294 1673153.565 1938708.399 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG Urea C00086 ethanolamine C00189 Imidazole C01589 glycine C00037 alanine C00041 4-aminobutyrate C00334 serine C00716 cytosine C00380 creatinine C00791 proline C00148 indole C00463 valine C00183 threonine C00188 homoserine C00263 purine C15587 cysteine C00097 creatine C00300 nicotinamide C00153 Imidazoleacetic acid C02835 thymine C00178 DL-Pipecolic acid C00408 hydroxyproline C01015 leucine-isoleucine - ornithine C00077 asparagine C00152 aspartate C00049 adenine C00147 Methylcysteine C22040 homocysteine - methylnicotinamide - histidinol C00860 lysine C00047 glutamine C00064 O-acetyl-L-serine C00979 glutamate C00025 methionine C00073 histidine C00135 carnitine C00318 Methionine sulfoxide C02989 phenylalanine C00079 pyridoxine C00314 1-Methyl-Histidine C01152 N-acetyl-L-ornithine - arginine C00062 citrulline C00327 N-carbamoyl-L-aspartate C00438 glucosamine C00329 tyrosine C00082 N6-Acetyl-L-lysine C02727 N-acetyl-glutamine - N-acetyl-glutamate C00624 Ng,NG-dimethyl-L-arginine C03626 tryptophan C00078 Kynurenine C00328 cystathionine C02291 Cystine C00491 cytidine C00475 biotin C00120 deoxyadenosine C00559 Glycerophosphocholine C00670 acadesine - D-glucosamine-1-phosphate C06156 thiamine C00378 S-ribosyl-L-homocysteine_pos C03539 deoxyguanosine C00330 adenosine C00212 1-Methyladenosine C02494 guanosine C00387 L-arginino-succinate C03406 S-methyl-5-thioadenosine C00170 7-methylguanosine - glutathione C00051 dTMP C00364 CMP C00055 Nicotinamide ribotide C00455 S-adenosyl-L-methioninamine C01137 GMP C00144 riboflavin C00255 folate C00504 5-methyl-THF C00440 coenzyme A_pos - spermidine C00315 sarcosine C00213 Glucose C00221 Glucose-H2O C00221 1-pyrroline-5-carboxylate(P5C) C03912 guanidinosuccinate C03139 pyruvate C00022 lactate C00186 2-oxobutanoate C00109 acetoacetate C00164 glycerate C00258 uracil C00106 fumarate C00122 Maleic acid C01384 2-keto-isovalerate C00141 succinate C00042 Methylmalonic acid C02170 3-S-methylthiopropionate C08276 nicotinate C00253 taurine C00245 Pyroglutamic acid C01879 Citraconic acid C02226 2-ketohaxanoic acid C00902 N-Acetyl-L-alanine - oxaloacetate C00036 Hydroxyisocaproic acid - malate C00149 hypoxanthine C00262 anthranilate C00108 p-aminobenzoate C00568 p-hydroxybenzoate C00156 acetylphosphate C00227 Carbamoyl phosphate C00169 2-Hydroxy-2-methylbutanedioic acid C00815 3-methylphenylacetic acid - xanthine C00385 Hydroxyphenylacetic acid C05852 orotate C00295 dihydroorotate C00337 allantoin C01551 Aminoadipic acid C00956 Indole-3-carboxylic acid C19837 Atrolactic acid C05584 Phenyllactic acid C01479 quinolinate C03722 phosphoenolpyruvate C00074 Uric acid C00366 shikimate C00493 aconitate C00417 Ascorbic acid C01041 2-Isopropylmalic acid C02504 Pyrophosphate C00013 myo-inositol C00137 citrate-isocitrate - isocitrate C00311 citrate C00158 Xanthurenic acid C02470 pantothenate C00864 prephenate C00254 deoxyuridine C00526 ribose-phosphate - uridine C00299 deoxyinosine C05512 shikimate-3-phosphate C03175 glucose-1-phosphate C00446 fructose-6-phosphate C00085 1,3-diphopshateglycerate C00236 inosine C00294 6-phospho-D-gluconate C00345 dUMP_neg C00365 octulose-monophosphate (O8P-O1P) - fructose-1,6-bisphosphate C05378 Sedoheptulose 1,7-bisphosphate (SBP) C00447 trans, trans-farnesyl diphosphate - octulose-1,8-bisphosphate (OBP) - trehalose-6-Phosphate C00689 ADP_neg C00008 dGDP_neg C00361 FMN C00061 cholesteryl sulfate C18043 ATP_neg C00002 GTP_neg C00044 UDP-D-glucose C00029 UDP-N-acetyl-glucosamine C00043 2-deoxyglucose-6-phosphate - 2-hydroxygluterate C02630 Glucose_neg C00221 METABOLITES_END #END