#METABOLOMICS WORKBENCH CCNR_Lab_20230221_131943 DATATRACK_ID:3759 STUDY_ID:ST002493 ANALYSIS_ID:AN004085 VERSION 1 CREATED_ON 02-27-2023 #PROJECT PR:PROJECT_TITLE Periodic Table of Plants PR:PROJECT_TYPE MS Untargeted Metabolomics PR:PROJECT_SUMMARY The goal of this study was to use metabolomics as a platform to elucidate the PR:PROJECT_SUMMARY chemical composition of plants in order to increase their resolution and in turn PR:PROJECT_SUMMARY use the identified chemicals to reveal potential health impacts. PR:INSTITUTE Northeastern University; Massachusets Institute of Technology PR:DEPARTMENT Department of Physics PR:LABORATORY BarabasiLab PR:LAST_NAME Barabasi PR:FIRST_NAME Albert-Laszlo PR:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA PR:EMAIL ccnrad@gmail.com PR:PHONE 6173734071 PR:FUNDING_SOURCE Rockefeller Foundation PR:DOI http://dx.doi.org/10.21228/M8QH77 #STUDY ST:STUDY_TITLE Composition of raw plant-based food items Pilot Study ST:STUDY_TYPE Composition of food ST:STUDY_SUMMARY The goal of this pilot study was to be a preliminary metabolomics study on the ST:STUDY_SUMMARY platforms used to elucidate the chemical composition of plants in order to ST:STUDY_SUMMARY increase their resolution and in turn use the identified chemicals to reveal ST:STUDY_SUMMARY potential health impacts. In this pilot we focused on 6 food items: apple, ST:STUDY_SUMMARY basil, lettuce, strawberry, tomato, and garlic. ST:INSTITUTE Northeastern University; Massachusets Institute of Technology ST:DEPARTMENT Department of Physics ST:LABORATORY BarabasiLab ST:LAST_NAME Barabasi ST:FIRST_NAME Albert-Laszlo ST:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA ST:EMAIL ccnrad@gmail.com ST:PHONE 6173734071 ST:SUBMIT_DATE 2023-02-21 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Malus domestica/Solanum lycopersicum/Lactuca sativa/Fragaria x ananassa/Allium SU:SUBJECT_SPECIES sativum/Ocimum basilicum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - A1 Species:Apple | Variety:Gala SUBJECT_SAMPLE_FACTORS - B1 Species:Basil | Variety:Sweet SUBJECT_SAMPLE_FACTORS - G1 Species:Garlic | Variety:Softneck SUBJECT_SAMPLE_FACTORS - L1 Species:Lettuce | Variety:Iceberg SUBJECT_SAMPLE_FACTORS - S1 Species:Strawberry | Variety:Honeoye SUBJECT_SAMPLE_FACTORS - T1 Species:Tomato | Variety:Globe type #COLLECTION CO:COLLECTION_SUMMARY Metabolomics experiments were performed on 6 food items collected from Stop & CO:COLLECTION_SUMMARY Shop. The six food items were apple, basil, garlic, lettuce, strawberry, and CO:COLLECTION_SUMMARY tomato for the analysis. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Since we bought the plant-based food items from a local grocery store, the only TR:TREATMENT_SUMMARY treatment prior to metabolomics analysis would be those performed by the TR:TREATMENT_SUMMARY distribution pipeline to get the items to the grocery store. We did not perform TR:TREATMENT_SUMMARY any treatments of our own prior to metabolomics analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After purchase the items are directly taken into a humidity-controlled room and SP:SAMPLEPREP_SUMMARY exposure to light was minimized. The foods are prepared following how they are SP:SAMPLEPREP_SUMMARY commonly eaten; for example, apples cores are removed. Food items are rinsed SP:SAMPLEPREP_SUMMARY with water if the consumed part is exposed; for example, apples are washed. The SP:SAMPLEPREP_SUMMARY edible parts are sliced and chopped into small 1 cm^3 pieces with a knife on a SP:SAMPLEPREP_SUMMARY glass cutting board. This process is repeated for all six items. About 120 g of SP:SAMPLEPREP_SUMMARY each item are frozen at -80C for 16 hrs and after transferred into a freeze SP:SAMPLEPREP_SUMMARY dryer (Catalog No. 10-269-56B from LabConco/Fisher) and a dark room for 24 hrs. SP:SAMPLEPREP_SUMMARY Afterwards the pieces are put into a coffee grinder (Kitchen Aid, 170W, Model SP:SAMPLEPREP_SUMMARY No. BCG111OBO) and pulverized to yield a fine powder. The powder is stored at SP:SAMPLEPREP_SUMMARY -80C and 200 mg is shipped in argon filled vials under dry ice to the SP:SAMPLEPREP_SUMMARY metabolomics center. Only one sample of each food items was sent. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:COLUMN_TEMPERATURE Initial 50C to final 330C CH:FLOW_GRADIENT 50C for 1min, then ramped at 20C/min to 330C then held constant for 5 min CH:FLOW_RATE 1 mL/min CH:INJECTION_TEMPERATURE 50C ramped to 250C by 12C/s CH:SOLVENT_A None CH:SOLVENT_B None CH:OVEN_TEMPERATURE 50C for 1min, then ramped at 20C/min to 330C then held constant for 5 min CH:CHROMATOGRAPHY_TYPE GC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE ESI MS:MS_COMMENTS Additional information is attached in the associated files. MS:ION_MODE UNSPECIFIED #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples A1 B1 G1 L1 S1 T1 Factors Species:Apple | Variety:Gala Species:Basil | Variety:Sweet Species:Garlic | Variety:Softneck Species:Lettuce | Variety:Iceberg Species:Strawberry | Variety:Honeoye Species:Tomato | Variety:Globe type 1-kestose 73287.0000 10473.0000 254364.0000 131032.0000 18385.0000 334.0000 1-monopalmitin 822.0000 3786.0000 552.0000 2755.0000 783.0000 2921.0000 1-monostearin 1542.0000 1742.0000 593.0000 1631.0000 1472.0000 1365.0000 2_3-dihydroxybutanoic acid 29.0000 323.0000 18.0000 495.0000 185.0000 80.0000 2_5-dihydroxypyrazine 144.0000 388.0000 378.0000 479.0000 1159.0000 956.0000 2-deoxyerythritol 915.0000 3177.0000 1257.0000 687.0000 1599.0000 3109.0000 2-hydroxyglutaric acid 77.0000 5077.0000 302.0000 2114.0000 644.0000 4343.0000 2-isopropylmalic acid 141.0000 5538.0000 399.0000 384.0000 1040.0000 8183.0000 2-ketoisocaproic acid 880.0000 5470.0000 1116.0000 2617.0000 1042.0000 1668.0000 3_4-dihydroxycinnamic acid 5975.0000 369055.0000 15672.0000 33587.0000 2901.0000 5550.0000 3_6-anhydro-D-galactose 7076.0000 1036.0000 1126.0000 1129.0000 4674.0000 4562.0000 4-aminobutyric acid 3243.0000 213297.0000 2797.0000 240514.0000 45693.0000 723610.0000 4-hydroxybenzoic acid 168.0000 697.0000 446.0000 2381.0000 1710.0000 6454.0000 5^-deoxy-5^-methylthioadenosine 97.0000 367.0000 443.0000 193.0000 346.0000 1596.0000 6-deoxyglucose 62682.0000 19260.0000 1368.0000 4720.0000 32215.0000 39945.0000 aconitic acid 314.0000 5465.0000 2742.0000 737.0000 18483.0000 4780.0000 adenosine 7641.0000 11116.0000 1718.0000 19866.0000 17338.0000 60229.0000 alanine 21980.0000 522719.0000 199910.0000 690797.0000 455131.0000 166172.0000 alpha-aminoadipic acid 95.0000 1063.0000 96.0000 1033.0000 283.0000 2273.0000 alpha-ketoglutarate 369.0000 512895.0000 5977.0000 2267.0000 2484.0000 48049.0000 arabitol 31979.0000 5372.0000 3483.0000 7613.0000 8632.0000 9453.0000 arachidic acid 5263.0000 10199.0000 4721.0000 9148.0000 5640.0000 6612.0000 arbutin 71.0000 79.0000 108.0000 292.0000 390.0000 408.0000 ascorbic acid 12791.0000 266.0000 80.0000 13301.0000 29202.0000 54565.0000 asparagine 69367.0000 7665.0000 22116.0000 1440360.0000 823786.0000 441709.0000 aspartic acid 215654.0000 168436.0000 15264.0000 444681.0000 303137.0000 3418676.0000 beta-alanine 981.0000 1417.0000 1708.0000 2651.0000 8863.0000 15453.0000 beta-gentiobiose 10662.0000 1036.0000 319.0000 2479.0000 1669.0000 14687.0000 beta-glycerolphosphate 1979.0000 877.0000 150.0000 2086.0000 361.0000 901.0000 beta-mannosylglycerate 78.0000 1789.0000 192.0000 2510.0000 9547.0000 905.0000 beta-sitosterol 21589.0000 57238.0000 2482.0000 65280.0000 8930.0000 985.0000 butyrolactam 872.0000 22357.0000 1211.0000 21841.0000 6993.0000 57102.0000 catechin 346.0000 39.0000 35.0000 53.0000 17117.0000 29.0000 cellobiose 21306.0000 11609.0000 1136.0000 19304.0000 15476.0000 8709.0000 cerotinic acid 181.0000 50.0000 129.0000 385.0000 130.0000 122.0000 chlorogenic acid 3444.0000 32.0000 66.0000 625.0000 104.0000 955.0000 cinnamic acid 64.0000 290.0000 160.0000 231.0000 1371.0000 1504.0000 cis-caffeic acid 2835.0000 16585.0000 740.0000 9520.0000 889.0000 2623.0000 citramalic acid 61444.0000 6404.0000 176.0000 1557.0000 2760.0000 26299.0000 citric acid 45601.0000 2491985.0000 1299709.0000 427243.0000 4926828.0000 6437701.0000 citrulline 108096.0000 7709.0000 213720.0000 392603.0000 280550.0000 414830.0000 conduritol-beta-epoxide 5635.0000 573.0000 567.0000 389177.0000 12672.0000 3564.0000 coniferin 42.0000 97.0000 144.0000 36.0000 29.0000 172.0000 cyanoalanine 3223.0000 1294.0000 1212.0000 50090.0000 35659.0000 16240.0000 cysteine 188.0000 421.0000 3033.0000 467.0000 1620.0000 21735.0000 dehydroabietic acid 543.0000 509.0000 402.0000 452.0000 494.0000 489.0000 dehydroascorbic acid 33609.0000 22109.0000 850.0000 29912.0000 418779.0000 204220.0000 dihydroxyacetone 539.0000 2288.0000 606.0000 1441.0000 848.0000 551.0000 dihydroxymalonic acid 21.0000 567.0000 45.0000 98.0000 82.0000 24.0000 epicatechin 3397.0000 67.0000 47.0000 43.0000 412.0000 20.0000 erythronic acid lactone 232.0000 1817.0000 103.0000 408.0000 515.0000 419.0000 erythrose 131.0000 369.0000 60.0000 977.0000 296.0000 293.0000 ethanolamine 11784.0000 475227.0000 9755.0000 367100.0000 34242.0000 213119.0000 ferulic acid 141.0000 2003.0000 131.0000 75.0000 60.0000 159.0000 fructose 3419011.0000 335584.0000 396295.0000 2685484.0000 2629150.0000 3112666.0000 fructose-6-phosphate 892.0000 1716.0000 100.0000 1603.0000 8421.0000 22060.0000 fucose 24080.0000 19408.0000 3869.0000 16020.0000 14316.0000 25026.0000 fumaric acid 10241.0000 214593.0000 5793.0000 254964.0000 20000.0000 7370.0000 galactinol 11211.0000 192757.0000 6649.0000 214074.0000 10183.0000 11902.0000 galactose-6-phosphate 32.0000 92.0000 1247.0000 1859.0000 1335.0000 2643.0000 gluconic acid 501.0000 1500.0000 143.0000 1893.0000 1943.0000 2328.0000 glucose 3148215.0000 133775.0000 12721.0000 2942525.0000 2645993.0000 3016873.0000 glucose-1-phosphate 112655.0000 16275.0000 6278.0000 28664.0000 47330.0000 53655.0000 glucose-6-phosphate 1667.0000 3960.0000 210.0000 3914.0000 18151.0000 14222.0000 glucuronic acid 58275.0000 1155.0000 304.0000 1264.0000 8830.0000 17781.0000 glutamic acid 20160.0000 144196.0000 32118.0000 32433.0000 98394.0000 4000145.0000 glutamine 5891.0000 61577.0000 30264.0000 5835947.0000 536145.0000 4554953.0000 glutamyl-valine 71.0000 276.0000 818.0000 85.0000 96.0000 172.0000 glyceric acid 2742.0000 131556.0000 3068.0000 313605.0000 16723.0000 57371.0000 glycerol 20967.0000 195823.0000 12373.0000 153716.0000 32498.0000 44638.0000 glycerol-3-galactoside 6524.0000 205016.0000 1125.0000 109803.0000 4339.0000 18695.0000 glycerol-alpha-phosphate 856.0000 6226.0000 1131.0000 9138.0000 2005.0000 2622.0000 glycine 1393.0000 7862.0000 4124.0000 8063.0000 8624.0000 14891.0000 guanidinosuccinate 31.0000 816.0000 117.0000 555.0000 291.0000 1141.0000 guanine 19.0000 652.0000 36.0000 978.0000 106.0000 449.0000 guanosine 148.0000 285.0000 154.0000 593.0000 254.0000 8934.0000 heptadecanoic acid 2628.0000 6818.0000 2648.0000 3628.0000 3054.0000 2854.0000 histidine 4638.0000 551.0000 19289.0000 45849.0000 4030.0000 139368.0000 homoserine 96.0000 148.0000 176.0000 2053.0000 706.0000 4742.0000 hydroquinone 341.0000 663.0000 303.0000 407.0000 1568.0000 1152.0000 inositol-4-monophosphate 465.0000 490.0000 391.0000 846.0000 858.0000 994.0000 isocitric acid 7872.0000 30308.0000 20953.0000 33164.0000 102917.0000 129796.0000 isoleucine 21032.0000 36486.0000 9862.0000 513594.0000 28265.0000 150063.0000 itaconic acid 4202.0000 10070.0000 12093.0000 18276.0000 27457.0000 18807.0000 lactose 6432.0000 1684.0000 566.0000 12288.0000 2780.0000 932.0000 leucine 8717.0000 35408.0000 10844.0000 464773.0000 28124.0000 179734.0000 levoglucosan 2433.0000 3415.0000 414.0000 2885.0000 10973.0000 3952.0000 linoleic acid 2005.0000 5389.0000 1261.0000 12571.0000 2437.0000 1941.0000 linoleic acid methyl ester 138.0000 1288.0000 293.0000 453.0000 2594.0000 287.0000 linolenic acid 860.0000 20865.0000 1280.0000 22771.0000 2504.0000 1271.0000 lysine 16894.0000 8276.0000 177307.0000 86712.0000 31167.0000 155054.0000 lyxitol 27821.0000 4459.0000 454.0000 2970.0000 2151.0000 2315.0000 lyxose 146860.0000 10044.0000 506.0000 22010.0000 223910.0000 32282.0000 maleic acid 4399.0000 24146.0000 882.0000 2051.0000 10935.0000 2886.0000 malic acid 1975457.0000 2222830.0000 59688.0000 1829899.0000 2198282.0000 1007793.0000 malonic acid 121.0000 259.0000 142.0000 352.0000 122.0000 175.0000 maltose 62660.0000 10334.0000 294.0000 8669.0000 5707.0000 6070.0000 maltotriose 1680.0000 1545.0000 129.0000 1991.0000 1010.0000 161.0000 mannonic acid 493.0000 15176.0000 221.0000 1576.0000 1014.0000 7538.0000 melezitose 463.0000 41.0000 26.0000 496.0000 225.0000 339.0000 melibiose 37452.0000 6691.0000 534.0000 114.0000 5091.0000 2092.0000 methanolphosphate 450.0000 1726.0000 455.0000 5778.0000 1854.0000 341.0000 methionine 2161.0000 3224.0000 928.0000 17060.0000 9593.0000 41233.0000 methylmaleic acid 114.0000 122.0000 170.0000 219.0000 334.0000 139.0000 mucic acid 891.0000 688.0000 61.0000 7684.0000 10498.0000 10089.0000 myristic acid 3243.0000 1684.0000 1087.0000 2884.0000 2917.0000 3131.0000 N-acetyl-D-galactosamine 2189.0000 95.0000 37.0000 1177.0000 830.0000 1832.0000 N-acetylmannosamine 26843.0000 13422.0000 113.0000 3020.0000 4302.0000 7849.0000 N-acetylputrescine 593.0000 357.0000 11527.0000 1107.0000 338.0000 1986.0000 n-epsilon-trimethyllysine 43.0000 815.0000 2542.0000 251.0000 61.0000 2372.0000 nicotianamine 101.0000 147.0000 809.0000 3478.0000 33.0000 2826.0000 nicotinamide 141.0000 1751.0000 354.0000 274.0000 703.0000 1854.0000 nicotinic acid 1587.0000 3386.0000 1764.0000 7060.0000 2224.0000 9322.0000 norleucine 1283.0000 1650.0000 1429.0000 1763.0000 1443.0000 5770.0000 O-acetylserine 142.0000 1144.0000 75.0000 7600.0000 1314.0000 11269.0000 octadecanol 2645.0000 1251.0000 1089.0000 1349.0000 1095.0000 1460.0000 oleamide 519.0000 788.0000 335.0000 492.0000 651.0000 620.0000 ornithine 22730.0000 34311.0000 221534.0000 93200.0000 64875.0000 141323.0000 oxoproline 76519.0000 512859.0000 211059.0000 4718366.0000 592871.0000 10657926.0000 palatinitol 46065.0000 4380.0000 1330.0000 5475.0000 5030.0000 1119.0000 palmitic acid 107130.0000 118699.0000 58743.0000 120691.0000 104417.0000 80024.0000 palmitoleic acid 20.0000 369.0000 294.0000 20.0000 86.0000 455.0000 panose 954.0000 1059.0000 76.0000 1117.0000 541.0000 84.0000 pentitol 2415.0000 2606.0000 119.0000 5460.0000 1482.0000 626.0000 pentose 4155805.0000 10861.0000 2235.0000 340172.0000 4574246.0000 430565.0000 phenylalanine 326856.0000 16181.0000 15810.0000 100116.0000 4453.0000 302820.0000 phenylethylamine 68.0000 261.0000 358.0000 1727.0000 561.0000 2576.0000 phenylpyruvate 176.0000 2465.0000 5066.0000 255.0000 230.0000 448.0000 phosphate 104490.0000 430467.0000 13821.0000 335419.0000 202057.0000 569643.0000 phosphoethanolamine 722.0000 721.0000 306.0000 6338.0000 1792.0000 11708.0000 pipecolinic acid 181.0000 9351.0000 3338.0000 5612.0000 1808.0000 4273.0000 proline 938.0000 4239.0000 37130.0000 94529.0000 4723.0000 22384.0000 pseudo uridine 267.0000 3439.0000 423.0000 2358.0000 958.0000 7462.0000 putrescine 1212.0000 2688.0000 2464.0000 48065.0000 17259.0000 69494.0000 pyrophosphate 2179.0000 5286.0000 2012.0000 8053.0000 6936.0000 9438.0000 pyruvic acid 404.0000 55273.0000 74613.0000 4184.0000 3789.0000 2611.0000 quinic acid 160199.0000 568.0000 165.0000 46854.0000 71534.0000 108729.0000 raffinose 57163.0000 41044.0000 266354.0000 73213.0000 7375.0000 308.0000 ribonic acid 593.0000 635.0000 411.0000 3011.0000 886.0000 3498.0000 ribose 32867.0000 34568.0000 1271.0000 36414.0000 53270.0000 75612.0000 ribulose-5-phosphate 121.0000 249.0000 49.0000 257.0000 469.0000 716.0000 saccharic acid 1452.0000 336.0000 343.0000 2530.0000 8696.0000 26193.0000 salicylic acid 192.0000 565.0000 189.0000 275.0000 388.0000 743.0000 serine 20979.0000 100033.0000 59799.0000 503740.0000 281026.0000 218134.0000 serotonin 370.0000 122.0000 56.0000 89.0000 153.0000 69734.0000 shikimic acid 47520.0000 703940.0000 1583.0000 124881.0000 18926.0000 179761.0000 spermidine 142.0000 257.0000 678.0000 848.0000 657.0000 326.0000 squalene 1011.0000 2299.0000 275.0000 295.0000 487.0000 320.0000 stearic acid 661001.0000 665733.0000 372036.0000 596977.0000 642720.0000 422050.0000 stigmasterol 52.0000 767.0000 36.0000 4014.0000 11.0000 633.0000 succinic acid 1743.0000 39155.0000 4194.0000 22190.0000 13880.0000 3678.0000 sucrose 1064548.0000 47465.0000 504195.0000 1313291.0000 646007.0000 18565.0000 tartaric acid 365.0000 1521136.0000 457.0000 137994.0000 1218.0000 214.0000 threonic acid 12690.0000 42466.0000 703.0000 5911.0000 7275.0000 13752.0000 threonine 1755.0000 11602.0000 11609.0000 186389.0000 27389.0000 90155.0000 tocopherol alpha- 429.0000 6376.0000 201.0000 1042.0000 925.0000 4418.0000 trehalose 18758.0000 12230.0000 5769.0000 111134.0000 116512.0000 3948.0000 trisaccharide 43.0000 598.0000 34.0000 103.0000 624.0000 307.0000 tryptophan 2287.0000 10296.0000 10359.0000 70052.0000 39786.0000 109770.0000 tyrosine 904920.0000 31236.0000 25533.0000 160858.0000 52478.0000 107822.0000 UDP-glucuronic acid 62826.0000 5707.0000 26081.0000 25752.0000 15196.0000 40502.0000 uracil 533.0000 900.0000 644.0000 3336.0000 1450.0000 2631.0000 urea 1675.0000 2951.0000 2875.0000 6063.0000 2744.0000 2950.0000 uric acid 104.0000 235.0000 122.0000 416.0000 162.0000 160.0000 uridine 32.0000 23.0000 75.0000 38.0000 20.0000 528.0000 valine 12095.0000 34312.0000 32934.0000 503245.0000 40092.0000 118717.0000 xylitol 13196.0000 8074.0000 280.0000 1867.0000 4326.0000 2899.0000 xylose 4793643.0000 15706.0000 1299.0000 102592.0000 55282.0000 180179.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 1-kestose 440080 C03661 1123027 361 1-monopalmitin 14900 C01885 901749 129 1-monostearin 24699 D01947 959214 203 2,3-dihydroxybutanoic acid 250402 384796 292 2,5-dihydroxypyrazine 23368901 397526 241 2-deoxyerythritol 18302 355045 117 2-hydroxyglutaric acid 43 C02630 506306 247 2-isopropylmalic acid 5280523 C02504 508690 275 2-ketoisocaproic acid 70 C00233 310761 89 3,4-dihydroxycinnamic acid 689043 C01197 748847 219 3,6-anhydro-D-galactose 16069996 C06474 588886 231 4-aminobutyric acid 119 C00334 488730 304 4-hydroxybenzoic acid 135 C00156 537290 267 5'-deoxy-5'-methylthioadenosine 439176 C00170 967036 236 6-deoxyglucose 93579 575986 117 aconitic acid 643757 C00417 586815 229 adenosine 60961 C00212 918039 236 alanine 5950 C00041 240378 116 alpha-aminoadipic acid 92136 C00956 573295 260 alpha-ketoglutarate 51 C00026 507392 198 arabitol 94154 C01904 572730 103 arachidic acid 10467 C06425 856421 117 arbutin 895725 254 ascorbic acid 54670067 C00072 672898 332 asparagine 6267 C00152 553078 188 aspartic acid 5960 C00049 480387 232 beta-alanine 239 C00099 435564 248 beta-gentiobiose 441422 C08240 965352 160 beta-glycerolphosphate 2526 C02979 574470 243 beta-mannosylglycerate 5460194 C11544 774364 204 beta-sitosterol 222284 C01753 1128225 129 butyrolactam 12025 277199 142 catechin 9064 C06562 985007 368 cellobiose 6255 C01971 932179 204 cerotinic acid 10469 1033286 145 chlorogenic acid 1794427 C00852 1051615 255 cinnamic acid 503750 161 cis-caffeic acid 1549111 688023 219 citramalic acid 1081 C00815 456203 247 citric acid 311 C00158 615341 273 citrulline 9750 C00327 621404 157 conduritol-beta-epoxide 9989541 674500 318 coniferin 5280372 C00761 1022427 324 cyanoalanine 18647689 404807 141 cysteine 5862 C00097 500158 220 dehydroabietic acid 94391 C12078 850374 239 dehydroascorbic acid 440667 C05422 633423 173 dihydroxyacetone 670 C00184 332120 89 dihydroxymalonic acid 68412 443241 307 epicatechin 72276 C09727 977307 368 erythronic acid lactone 5325915 C02341 407495 247 erythrose 439574 C01796 443306 205 ethanolamine 700 C00189 344719 174 ferulic acid 445858 C01494 732779 338 fructose 439709 C02336 641863 307 fructose-6-phosphate 440641 C05345 804279 315 fucose 439650 C02095 578299 160 fumaric acid 444972 C00122 392338 245 galactinol 11727586 C01235 998425 204 galactose-6-phosphate 439404 C01113 828102 387 gluconic acid 6857417 C00800 693148 333 glucose 64689 C00221 659798 319 glucose-1-phosphate 65533 C00103 594647 217 glucose-6-phosphate 5958 C00092 808788 387 glucuronic acid 94715 C00191 665901 333 glutamic acid 33032 C00025 529100 246 glutamine 5961 C00064 600000 156 glutamyl-valine 6992567 760894 156 glyceric acid 439194 C00258 377495 189 glycerol 753 C00116 344466 205 glycerol-3-galactoside 16048618 C05401 800205 204 glycerol-alpha-phosphate 754 C03189 590747 357 glycine 5257127 C00037 367302 248 guanidinosuccinate 439918 C03139 557299 328 guanine 764 C00242 744307 352 guanosine 6802 C00387 954962 324 heptadecanoic acid 10465 751309 117 histidine 6274 C00135 663790 154 homoserine 12647 C00263 443878 218 hydroquinone 785 C00530 422583 239 inositol-4-monophosphate 440043 C03546 846510 315 isocitric acid 5318532 C00451 616323 245 isoleucine 6306 C00407 359251 158 itaconic acid 811 C00490 386511 147 lactose 84571 935458 191 leucine 6106 C00123 346101 158 levoglucosan 2724705 569637 204 linoleic acid 5280450 C01595 777414 150 linoleic acid methyl ester 5284421 738308 93 linolenic acid 5280934 C06427 780376 108 lysine 5962 C00047 663483 156 lyxitol 439255 C00532 573587 217 lyxose 439240 C00476 541086 217 maleic acid 444266 C01384 363611 245 malic acid 525 C00711 463180 233 malonic acid 867 C00383 305372 233 maltose 439186 C00208 954710 204 maltotriose 439586 C01835 1176044 361 mannonic acid 3246006 C00514 689527 333 melezitose 92817 C08243 1146704 361 melibiose 440658 C05402 988497 361 methanolphosphate 13130 289520 241 methionine 6137 C00073 483560 176 methylmaleic acid 643798 C02226 418804 259 mucic acid 3037582 C00879 709842 333 myristic acid 11005 C06424 634414 285 N-acetyl-D-galactosamine 440552 C05021 720730 319 N-acetylmannosamine 439281 C00645 735323 319 N-acetylputrescine 122356 C02714 595523 174 n-epsilon-trimethyllysine 440121 512366 118 nicotianamine 9882882 C05324 898928 186 nicotinamide 936 C00153 471602 179 nicotinic acid 938 C00253 366992 180 norleucine 21236 C01933 374120 158 O-acetylserine 99478 C00979 414914 174 octadecanol 8221 755409 327 oleamide 5283387 C19670 849710 144 ornithine 6262 C00077 527113 142 oxoproline 7405 C01879 485935 156 palatinitol 88735 996670 204 palmitic acid 985 C00249 713809 313 palmitoleic acid 710215 311 panose 1187262 204 pentitol 827 D00061 561721 307 pentose 229 540818 103 phenylalanine 6140 C00079 537804 218 phenylethylamine 1001 C05332 513300 174 phenylpyruvate 517753 91 phosphate 1004 C00009 345365 314 phosphoethanolamine 1015 C00346 603912 299 pipecolinic acid 6931662 404121 156 proline 145742 C00148 364523 142 pseudo uridine 15047 C02067 813899 217 putrescine 1045 C00138 588119 174 pyrophosphate 1023 C00013 326948 110 pyruvic acid 1060 C00022 213805 174 quinic acid 6508 C00296 632897 345 raffinose 439242 C00492 1120886 361 ribonic acid 5460677 C01685 599680 292 ribose 10975657 553071 217 ribulose-5-phosphate 439184 C00199 735908 357 saccharic acid 33037 C00818 699211 333 salicylic acid 338 C00805 480699 267 serine 5951 C00065 395020 218 serotonin 5202 C00780 863824 174 shikimic acid 8742 C00493 611100 204 spermidine 1102 C00315 792924 144 squalene 638072 C00751 976237 95 stearic acid 5281 C01530 787622 117 stigmasterol 5280794 C05442 1110837 255 succinic acid 1110 C00042 370608 247 sucrose 5988 C00089 912704 271 tartaric acid 444305 C00898 534291 292 threonic acid 5460407 C01620 497572 292 threonine 6288 C00188 408777 218 tocopherol alpha- 638015 C00376 1067809 237 trehalose 7427 C01083 948197 191 trisaccharide 871 C00420 1027144 361 tryptophan 6305 C00078 774603 130 tyrosine 6057 C00082 671252 218 UDP-glucuronic acid 17473 C00167 587601 217 uracil 1174 C00106 385816 241 urea 1176 C00086 329351 189 uric acid 1175 C00366 730691 441 uridine 6029 C00299 856709 224 valine 6287 C00183 313502 144 xylitol 6912 C00379 567437 217 xylose 135191 C00181 544100 103 METABOLITES_END #END