Data for ST001175
| Metabolite structure | All data | F1 | F2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 13-14-DihydroPGF-1a | 88473.33 | 137862.50 | 129069.00 | 58753.33 | 57656.00 | 111462.33 | 153377.33 | 109605.67 | 35144.67 | 45876.83 | 70723.67 | |
| 1,8-Diazacyclotetradecane-2,9-dione | 23125000.00 | 27950000.00 | 27800000.00 | 22650000.00 | 27471428.57 | 22266666.67 | 26625000.00 | 25200000.00 | 24850000.00 | 37833333.33 | 25325000.00 | |
| 1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol | 143384.00 | 202267.00 | 158773.75 | 156952.25 | 164601.57 | 97479.33 | 147099.00 | 127456.67 | 123690.75 | 186383.50 | 160036.00 | |
| (1R*,3R*,3^S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-... | 135920.50 | 424600.50 | 128220.75 | 80588.75 | 173141.71 | 103822.00 | 111071.50 | 105343.67 | 118944.75 | 1920576.50 | 184512.25 | |
| 1-thio-β-D-glucose | 726496.25 | 993220.25 | 857124.25 | 775453.50 | 889496.14 | 676898.00 | 768478.50 | 745065.67 | 751758.75 | 1477778.00 | 883386.75 | |
| 2,7-Anhydro-alpha-N-acetylneuraminic acid | 236174.75 | 327856.75 | 291849.25 | 270021.00 | 297330.00 | 227993.00 | 254750.75 | 257718.00 | 247760.25 | 459306.50 | 293176.25 | |
| 2(alpha-D-Mannosyl)-D-glycerate | 45781.75 | 59792.50 | 50280.00 | 51025.00 | 52543.43 | 40936.33 | 50024.75 | 46181.33 | 42968.00 | 150442.50 | 52925.00 | |
| 2-Benzothiazolesulfonamide | - | - | - | - | - | - | - | - | - | 73214.17 | - | |
| 2-C-Methyl-D-erythritol 4-phosphate | 56675000.00 | 65900000.00 | 65000000.00 | 42950000.00 | 54142857.14 | 49833333.33 | 59175000.00 | 55766666.67 | 42500000.00 | 62766666.67 | 36400000.00 | |
| 2-Decaprenyl-3-methyl-6-methoxy-1-4-benzoquinone | 81072.75 | 78752.00 | 72608.75 | 84257.75 | 85880.29 | 77847.00 | 88840.50 | 80669.67 | 104313.50 | 130374.00 | 110872.75 | |
| 2-Dodecylbenzenesulfonic acid | 341515.25 | 361263.25 | 379699.75 | 348412.25 | 411673.86 | 326729.33 | 367888.00 | 433936.00 | 322823.50 | 476024.50 | 401048.75 | |
| 2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan | 270593.25 | 390258.25 | 346822.00 | 248208.25 | 311208.29 | 203426.33 | 321036.00 | 310713.33 | 241923.75 | 427170.67 | 285538.25 | |
| 2-Hydroxy-2,4-pentadienoate | 502029.00 | 510371.25 | 490554.50 | 418111.75 | 448936.57 | 399240.67 | 499755.00 | 491870.33 | 414023.25 | 490870.67 | 372587.25 | |
| 2-Hydroxy-6-keto-2,4-heptadienoate | 68827.67 | 81392.50 | 73518.25 | 69874.00 | 71333.67 | 67387.00 | 68034.33 | 79216.00 | 58706.00 | 86696.67 | 73506.25 | |
| 2-Hydroxyethanesulfonate | 75583.25 | 100163.00 | 94848.25 | 93915.25 | 94661.86 | 73588.33 | 81600.25 | 82485.67 | 81101.75 | 102737.33 | 98733.50 | |
| 2-Isopropylmaleate | 145967.00 | 150025.50 | 144726.75 | 137155.00 | 154486.86 | 127268.33 | 154418.25 | 139389.33 | 139836.50 | 199115.00 | 154328.25 | |
| 2-Methyl-4-propyl-1,3-oxathiane | 55830.50 | 59732.75 | 63083.75 | 49855.25 | 60133.86 | 55638.67 | 60517.50 | 58781.00 | 47943.50 | 75312.00 | 47252.50 | |
| 2-Octenedioicacid | 90427.50 | 105790.00 | 102445.00 | 95612.00 | 102507.43 | 76425.67 | 95718.50 | 106114.67 | 89383.50 | 105086.83 | 86866.25 | |
| 2-Oxobutanoate | 403307.25 | 414018.75 | 394355.50 | 342115.50 | 351689.14 | 339159.33 | 399072.25 | 394368.33 | 340145.25 | 361139.33 | 293294.25 | |
| 2-Oxoglutaramate | 49830.50 | 69639.00 | 79052.50 | 63096.25 | 72817.71 | 64591.67 | 66808.50 | 65103.67 | 52551.75 | 161937.17 | 68818.50 | |
| 2-Oxoglutarate | 1666979.25 | 2371538.75 | 1939107.00 | 1479669.75 | 1877427.14 | 1335442.00 | 1774723.00 | 1527189.67 | 1147200.50 | 2997834.00 | 1465545.50 | |
| 3a-7b-12a-Trihydroxyoxocholanyl-Glycine | 96937.25 | 135836.75 | 117901.75 | 87395.75 | 96803.43 | 76806.67 | 110967.25 | 110214.33 | 78355.50 | 144587.00 | 86674.75 | |
| 3-Amino-2-oxazolidone | 638991.50 | 739869.75 | 706619.25 | 701422.50 | 787279.71 | 608101.67 | 734059.50 | 730511.00 | 700588.75 | 857526.83 | 728600.00 | |
| 3-beta-D-Galactosyl-sn-glycerol | 89242.00 | 127155.75 | 109123.00 | 107982.50 | 114562.43 | 94582.67 | 94304.75 | 102812.00 | 96800.50 | 149873.33 | 113690.00 | |
| 3-Methylbutanoic acid | 776136.50 | 812023.75 | 817091.50 | 757557.50 | 865806.43 | 739578.33 | 831272.75 | 780249.00 | 796720.50 | 845502.17 | 805683.75 | |
| 3-Methyldioxyindole | 68743.00 | 77017.50 | 68775.00 | 61700.50 | 83189.00 | 45683.00 | 63212.50 | 62378.00 | 61914.00 | 69755.33 | 69796.00 | |
| 3-Oxododecanoic acid | 1134178.75 | 1153466.75 | 1898940.25 | 1126568.00 | 1003368.71 | 1412472.67 | 1670718.50 | 1682608.33 | 603378.00 | 414695.67 | 961524.50 | |
| 3-Phospho-D-glycerate | 177501.00 | 259924.00 | 208689.50 | 131195.25 | 198694.14 | 187025.00 | 205599.50 | 175498.33 | 103017.25 | 427836.50 | 109374.25 | |
| 4-Amino-4-deoxychorismate | 68255.25 | 91637.75 | 84306.00 | 75240.00 | 87292.00 | 53563.00 | 72712.75 | 66377.67 | 61909.50 | 100893.67 | 73405.75 | |
| 4-Hydroxyphenylacetylglycine | 321032.33 | 477797.00 | 393636.75 | 274971.50 | 370831.57 | 352337.67 | 350859.25 | 310505.33 | 213534.00 | 510702.67 | 260740.00 | |
| 5-Acetyl-2,4-dimethyloxazole | 1411257.50 | 2038689.00 | 1687335.50 | 1822451.50 | 1883226.86 | 1122023.33 | 1452748.00 | 1376213.67 | 1354657.25 | 2134098.50 | 1773467.00 | |
| 5-Methylthio-D-ribose | 42516.00 | 47834.00 | 39895.75 | 26953.50 | 38130.14 | 16665.33 | 35508.25 | 34317.00 | 27328.50 | 94419.17 | 44953.00 | |
| 5-Oxoproline | 6780408.50 | 9638068.25 | 8128134.00 | 6034830.50 | 7204463.14 | 5770248.00 | 7859355.50 | 6722119.00 | 5962917.50 | 15433333.33 | 6412970.00 | |
| 7E,9E,11-Dodecatrienyl acetate | 231355.25 | 220266.50 | 231453.50 | 212937.25 | 223649.29 | 211985.67 | 225636.75 | 219882.33 | 219292.75 | 202785.50 | 185523.75 | |
| 9-Oxononanoic acid | 109311.25 | 123672.25 | 117550.50 | 109870.50 | 120447.29 | 96224.67 | 110092.50 | 124855.67 | 94122.00 | 120969.50 | 109720.25 | |
| Ala-Asp | 47381.75 | 73211.00 | 54239.50 | 48252.75 | 58012.57 | 41627.33 | 52612.75 | 47905.67 | 40967.25 | 129245.67 | 47540.25 | |
| Ala-Leu-Trp-Ser | 63377.00 | 242312.50 | 186185.50 | - | 238402.57 | - | 163625.25 | - | 29072.50 | 218883.33 | 217218.75 | |
| Ala-Met-Asp-Tyr | 18875000.00 | 16550000.00 | 19325000.00 | 14375000.00 | 16671428.57 | 14700000.00 | 16800000.00 | 18500000.00 | 12904999.00 | 3183818.00 | 13950000.00 | |
| alpha,alpha^-Diethyl-4,4^-bis(2-propynyloxy)stilbene | 47596.00 | 65413.00 | 56244.75 | 61401.75 | 72941.14 | 55337.33 | 53834.25 | 58988.00 | 67262.00 | 74250.00 | 58570.75 | |
| alpha-Irone | 456946.25 | 465646.50 | 443725.25 | 490856.25 | 456732.29 | 421469.67 | 464354.25 | 495776.33 | 480412.00 | 481614.50 | 512154.50 | |
| AMCC | 93804.00 | 148245.50 | 133911.75 | 107708.50 | 118246.43 | 72869.00 | 96687.00 | 94083.33 | 81688.00 | 141669.83 | 95992.50 | |
| Arecoline | 162592.25 | 168599.25 | 167657.25 | 153334.75 | 165112.57 | 152391.00 | 161841.00 | 156444.33 | 152026.25 | 169979.00 | 158737.00 | |
| Arg-Lys-Pro-His | 187001.50 | 180202.50 | 208131.00 | 179897.25 | 172080.00 | 177545.00 | 190480.75 | 183136.00 | 139470.25 | 180396.33 | 161421.75 | |
| Asp-Gly | 39663.25 | 60179.50 | 43427.50 | 28196.75 | 42476.86 | 26224.00 | 45527.25 | 32963.67 | 30400.50 | 129251.67 | 35075.75 | |
| Atovaquone | - | 5799796.50 | - | - | - | - | - | - | - | 541274.50 | - | |
| Benzyl sulfate | 998292.25 | 1069596.50 | 1062631.00 | 845123.00 | 889649.57 | 894223.00 | 955927.25 | 978527.00 | 730758.50 | 965153.00 | 747727.00 | |
| Bile salt | 590632.00 | 702427.50 | 689009.75 | 510927.25 | 608761.29 | 435299.33 | 675648.00 | 568894.33 | 475762.75 | 818637.67 | 593409.00 | |
| Caffeic acid 4-O-glucuronide | 75761.50 | 95901.00 | 74647.75 | 51760.00 | 67422.57 | 39684.33 | 47144.00 | 46955.00 | 28590.50 | 107855.20 | 54086.25 | |
| CDP-ethanolamine | 69576.25 | 84175.25 | 95329.00 | 88348.25 | 89778.00 | 63017.33 | 77334.00 | 77752.67 | 73544.75 | 171767.83 | 89870.50 | |
| Cer(d36:1) | 105876.50 | 156652.67 | 113244.25 | 154336.50 | 137539.57 | 93241.00 | 142834.00 | 134335.00 | 182324.75 | 117421.33 | 184445.50 | |
| Chenodeoxyglycocholate | 75333.25 | 88387.50 | 82911.50 | 60441.25 | 72758.43 | 61673.67 | 84239.00 | 74703.00 | 59937.25 | 93463.20 | 65741.50 | |
| cis-Aconitate | 199563.75 | 226013.75 | 240287.00 | 182788.00 | 195705.29 | 167153.33 | 194918.50 | 199942.00 | 170988.25 | 235352.50 | 180265.00 | |
| Citrate | 1043117.25 | 775410.75 | 918490.25 | 489517.75 | 589243.43 | 936185.00 | 907536.25 | 802310.67 | 629100.25 | 658635.83 | 498311.25 | |
| Clavulanic acid | 37900.25 | 71153.25 | 60146.00 | 67452.50 | 61159.14 | 30125.67 | 54660.00 | 53415.67 | 48258.00 | 56788.83 | 65610.75 | |
| CMP-2-aminoethylphosphonate | 100533.50 | 138181.75 | 119157.50 | 110802.25 | 133831.71 | 100083.33 | 101985.00 | 115957.33 | 103189.75 | 351896.67 | 118319.75 | |
| D-4^-Phosphopantothenate | 45006.00 | 54938.25 | 53212.25 | 45864.25 | 57825.71 | 39628.67 | 49927.75 | 47835.00 | 44478.50 | 109849.67 | 51793.00 | |
| D-Arabinonate | 300852.75 | 411143.75 | 382793.75 | 355509.75 | 386556.71 | 304814.67 | 333400.75 | 334659.67 | 341694.00 | 467169.83 | 365722.50 | |
| Deamino-NAD+ | 64807.00 | 95990.75 | 85409.25 | 65150.75 | 75560.71 | 67843.33 | 71914.50 | 74388.33 | 67544.50 | 93638.33 | 69404.50 | |
| D-Fructose | 2063842.75 | 2211979.00 | 2246809.25 | 2141069.00 | 2199880.86 | 1750281.67 | 2146218.00 | 2090543.67 | 2033854.75 | 1511707.00 | 2193670.25 | |
| D-Fructose 1,6-bisphosphate | 106700.25 | 142957.75 | 122273.50 | 77140.50 | 108554.86 | 103489.00 | 107478.00 | 98837.67 | 52548.50 | 122776.50 | 63152.25 | |
| D-Galacturonate | 39185.50 | 70423.25 | 50106.25 | 41866.75 | 53725.86 | 39214.33 | 41162.75 | 43328.67 | 40451.00 | 209449.17 | 48438.00 | |
| D-Gluconic acid | 3779779.50 | 5690552.00 | 4838112.75 | 4402114.75 | 4959590.00 | 3749657.33 | 4106413.00 | 4141531.00 | 4083076.75 | 6488377.67 | 4680218.50 | |
| D-Glucono-1,5-lactone | 1068229.50 | 1535613.50 | 1374586.00 | 1281536.00 | 1409882.86 | 1073071.00 | 1204209.75 | 1184348.00 | 1181193.25 | 2066382.00 | 1343094.50 | |
| D-Glucose 6-phosphate | 962205.50 | 1233055.25 | 1185902.50 | 1023087.75 | 1078920.00 | 857013.33 | 1001979.50 | 1025870.33 | 874198.00 | 1874271.00 | 1019497.50 | |
| D-glycero-L-galacto-Octulose | 107895.75 | 129173.50 | 119308.25 | 124378.25 | 130259.00 | 103043.00 | 108236.25 | 115394.67 | 113358.50 | 121998.17 | 129450.75 | |
| Dihydro-4,4-dimethyl-2,3-Furandione | 62334.00 | 45361.00 | 57904.67 | 46240.00 | 28246.33 | 28947.00 | 17981.25 | 36379.00 | - | 80269.83 | 8329.00 | |
| dihydrogeranylgeranyl-bacteriopheophytin | 160356.50 | 189845.25 | 210291.00 | 201274.50 | 206479.00 | 162200.00 | 179113.00 | 177487.00 | 194187.75 | 244622.67 | 200614.50 | |
| D-Mannitol 1-phosphate | 398046.75 | 491217.25 | 463447.75 | 415463.75 | 480090.71 | 386835.00 | 419041.25 | 413893.00 | 371519.00 | 1473385.50 | 401666.75 | |
| Docosahexaenoicacid | 69307.00 | 76436.25 | 69599.50 | 60521.75 | 70190.86 | 51955.67 | 79726.00 | 75609.67 | 60722.75 | 88464.83 | 44295.25 | |
| D-Ribose | 230015.75 | 352214.75 | 296008.25 | 282707.75 | 303311.57 | 249250.00 | 259546.00 | 268683.33 | 266005.25 | 426438.50 | 307866.00 | |
| D-Ribose 5-phosphate | 25583.75 | 35345.50 | 32145.00 | 26266.50 | 31388.43 | 25215.67 | 25721.25 | 26645.67 | 22203.50 | 94139.17 | 28579.75 | |
| D-Sedoheptulose 7-phosphate | 375197.50 | 373969.50 | 447597.00 | 374433.00 | 334587.29 | 266775.33 | 370842.50 | 352765.67 | 305811.50 | 945413.17 | 386090.25 | |
| FA(16:0) | 7104884.50 | 8251262.75 | 7424217.25 | 7477550.25 | 6845323.14 | 7058280.33 | 7369510.00 | 7623401.00 | 5614511.75 | 8918565.00 | 5371065.25 | |
| FA(16:1) | 689518.50 | 861165.50 | 779426.25 | 610905.75 | 626331.57 | 648456.33 | 736197.00 | 752376.00 | 559384.75 | 880907.17 | 507686.25 | |
| FA (17:0) | 688932.00 | 878453.75 | 757154.00 | 779480.75 | 646549.00 | 649773.00 | 721965.00 | 759011.33 | 599825.25 | 994498.50 | 635023.25 | |
| [FA (18:1)] 9Z-octadecenoic acid | 7545719.50 | 8917450.00 | 8018714.75 | 6541287.25 | 7085093.57 | 5874472.00 | 7857844.25 | 7369911.33 | 6022794.25 | 9338136.33 | 6100931.25 | |
| [FA (18:3)] 9Z,12Z,15Z-octadecatrienoic acid | 610727.00 | 688650.25 | 622820.75 | 468138.25 | 524382.29 | 468190.33 | 625752.75 | 546213.00 | 439689.00 | 717918.33 | 404976.25 | |
| FA (20:0) | 498291.25 | 630960.75 | 567672.50 | 446374.50 | 473655.57 | 455330.00 | 525332.25 | 494466.67 | 385649.00 | 646892.17 | 406783.75 | |
| FA (20:4) | 396197.00 | 417206.25 | 357474.50 | 304225.50 | 360310.43 | 295725.67 | 361921.75 | 376047.67 | 309386.25 | 416386.83 | 285174.00 | |
| [FA (22:5)] 7Z,10Z,13Z,16Z,19Z-docosapentaenoic acid | 226160.50 | 238481.00 | 222178.25 | 175812.75 | 204280.86 | 169521.67 | 222356.50 | 201641.33 | 188100.00 | 244142.83 | 172366.50 | |
| [FA (6:0)] hexanal | 238847.75 | 213184.50 | 384895.50 | 223764.75 | 201265.57 | 272085.67 | 325295.75 | 328786.67 | 141857.25 | 94575.17 | 185836.00 | |
| FA (8:0) octanoic acid | 265959.00 | 282585.25 | 317243.75 | 271485.25 | 287126.86 | 240862.33 | 295232.50 | 313280.33 | 251621.25 | 351529.33 | 269914.75 | |
| FA (8:1) | 30873.00 | 40331.00 | 45973.25 | 24708.25 | 33839.14 | 19647.67 | 22878.00 | 29647.00 | 18566.50 | 64326.50 | 23399.50 | |
| FA (8:1) octenal | 1924571.00 | 1670434.25 | 2710474.25 | 1958232.50 | 1573324.14 | 1884878.67 | 2299220.50 | 2621236.00 | 1136368.25 | 796561.50 | 1571075.50 | |
| FA hydroxy(18:0) | 82290.25 | 100073.75 | 95660.50 | 82475.50 | 90773.57 | 75582.33 | 79515.25 | 85005.00 | 73273.75 | 102902.33 | 82832.75 | |
| FA hydroxy(18:1)] | 90069.50 | 96504.75 | 131554.75 | 78941.50 | 80253.43 | 113610.00 | 123307.75 | 114384.33 | 56582.00 | 65638.67 | 71330.75 | |
| FA hydroxy(7:0) | 69660.25 | 58166.00 | 90094.25 | 59095.00 | 50034.86 | 44329.33 | 64442.25 | 68409.00 | 41373.50 | 72530.17 | 44586.00 | |
| FA hydroxy(8:0) hydroxy-octanoic acid | 120548.75 | 108629.75 | 134484.50 | 88213.25 | 116622.86 | 82828.67 | 102057.50 | 105966.67 | 108834.00 | 128686.33 | 102805.75 | |
| FA hydroxy(9:0) hydroxy-nonanoic acid | 76204.50 | 61094.50 | 80064.00 | 62615.75 | 46705.43 | 66675.33 | 85237.75 | 153872.33 | 46598.00 | 118684.67 | 57605.75 | |
| FA methyl(14:0) | 431525.25 | 490278.00 | 458313.25 | 409712.50 | 388773.29 | 412485.00 | 424449.50 | 445962.33 | 333799.75 | 550290.33 | 330663.00 | |
| FA methyl(14:0) dodecanedioic acid | 121194.33 | 49947.67 | 59720.00 | - | 72960.50 | - | 27227.67 | 118903.00 | 58245.00 | 106874.17 | 27405.00 | |
| FA methyl(15:0) tridecanedioic acid | 569746.25 | 594375.50 | 1103282.00 | 434686.00 | 448933.00 | 973806.67 | 1052034.75 | 993510.67 | 235797.25 | 332877.00 | 478931.50 | |
| FA methyl(16:1) | 258645.75 | 344059.50 | 290255.00 | 249032.75 | 248843.00 | 214430.00 | 289218.25 | 271468.33 | 203769.50 | 363318.00 | 193503.75 | |
| FA methyl(18:0) | 83160.50 | 86552.25 | 86839.25 | 81435.50 | 79321.86 | 70966.67 | 83967.25 | 84918.67 | 73769.75 | 106700.83 | 75972.50 | |
| FA methyl(6:0) | 69602.25 | 91757.00 | 92562.75 | 76035.75 | 84134.00 | 65247.00 | 73233.00 | 79206.67 | 62247.75 | 130203.67 | 72788.00 | |
| FA oxo(16:0) | 80202.00 | 78779.75 | 106493.00 | 81124.75 | 80956.57 | 83817.67 | 93903.75 | 98938.00 | 55360.00 | 66083.17 | 70235.50 | |
| FA oxo(18:0) | 105529.00 | 114448.00 | 120310.75 | 100305.25 | 110827.29 | 93996.67 | 114567.25 | 105480.67 | 89378.00 | 146990.33 | 92114.50 | |
| FA oxo(7:0) | 96128.75 | 112157.25 | 119814.75 | 98997.00 | 112189.00 | 84077.67 | 105007.50 | 101519.00 | 96456.75 | 190789.17 | 93457.75 | |
| FA oxo(8:0) oxo-octanoic acid | 71109.00 | 70627.00 | 79940.75 | 68714.25 | 74655.57 | 70466.67 | 74579.25 | 65806.67 | 74119.50 | 74808.83 | 79255.00 | |
| [FA trihydroxy(4:0)] 2,3,4-trihydroxy-butanoic acid | 746874.50 | 1090142.50 | 988867.50 | 891951.50 | 999836.57 | 777666.00 | 828509.25 | 868572.00 | 807581.00 | 1215853.33 | 958910.50 | |
| Furfural diethyl acetal | 48079.50 | 71500.25 | 76240.50 | 34645.00 | 46029.43 | 27311.00 | 27259.50 | 28363.33 | 10728.75 | 116656.50 | 12751.50 | |
| Galactinoldihydrate | 113007.50 | 243583.00 | 175368.00 | 152671.50 | 182384.71 | 107666.67 | 137000.00 | 124310.67 | 132347.00 | 362128.60 | 169093.25 | |
| Glycerophosphoglycerol | 150140.50 | 201719.25 | 179026.25 | 174229.50 | 177931.71 | 145827.00 | 156813.75 | 164098.00 | 149732.00 | 254367.50 | 181335.75 | |
| HEPES | 488000000.00 | 570750000.00 | 544750000.00 | 381500000.00 | 455571428.57 | 393000000.00 | 506750000.00 | 470666666.67 | 380750000.00 | 605666666.67 | 367250000.00 | |
| Hexanoic acid | 428218.75 | 793362.00 | 748394.50 | 412493.00 | 661962.14 | 377221.33 | 404011.50 | 461342.33 | 237040.25 | 1017048.67 | 284790.75 | |
| Hydroxymethylphosphonate | 87790.00 | 137661.75 | 128485.50 | 108192.00 | 134186.29 | 74332.67 | 96646.00 | 93536.67 | 80987.25 | 163798.00 | 111537.00 | |
| Icosatrienoic acid | 187040.25 | 212255.00 | 192386.50 | 166879.25 | 179876.43 | 151133.00 | 205590.25 | 183861.33 | 157998.75 | 230274.83 | 167752.25 | |
| Ile-Ala-Ser | 165642.25 | 186697.75 | 174348.75 | 156613.75 | 170807.43 | 169475.00 | 172612.25 | 164740.33 | 156861.00 | 230623.67 | 153692.25 | |
| Ile-Lys-Gln-Tyr | 147863.25 | 143354.75 | 141849.75 | 138375.75 | 148949.71 | 138223.33 | 105000.50 | 129654.00 | 138130.00 | 141956.67 | 140255.75 | |
| IMP | 993049.25 | 1313310.75 | 1254216.75 | 1123461.75 | 1219036.14 | 930798.33 | 1030532.00 | 1097139.33 | 1041668.00 | 2850908.17 | 1107389.25 | |
| Indole-3-acetaldehyde | 32370.50 | 58154.00 | 48958.50 | 25873.67 | 47635.14 | 21802.00 | 29776.50 | 40837.00 | - | 87545.33 | 10983.25 | |
| (-)-Jasmonic acid | 100446.00 | 152075.67 | 165909.67 | 155289.00 | 99951.00 | 63185.50 | 78848.50 | 92652.00 | - | 201903.83 | 8879.50 | |
| Kinobscurinone | 85695.50 | 110035.75 | 113756.50 | 92159.25 | 105954.14 | 84635.33 | 104604.50 | 94162.67 | 85692.25 | 116594.33 | 92431.75 | |
| L-Aspartate | 2601056.25 | 3667842.50 | 2783450.00 | 2250207.75 | 2894104.43 | 2101072.33 | 2425239.50 | 2352698.00 | 2438345.75 | 13110146.83 | 2694423.00 | |
| L-Cladinose | 42483.00 | 40899.50 | 48459.50 | 32772.00 | 32091.71 | 33131.00 | 45571.00 | 56901.00 | 27377.75 | 76393.33 | 36985.00 | |
| L-Histidine | 3238596.75 | 4259192.75 | 3959357.75 | 2716933.50 | 3544451.00 | 2579586.67 | 3217640.25 | 2933536.33 | 2758913.25 | 4076650.83 | 3011468.75 | |
| Linoleate | 1567573.25 | 1786409.50 | 1678755.00 | 1289629.00 | 1436866.71 | 1286191.67 | 1570934.00 | 1503472.67 | 1192385.25 | 1807405.83 | 1124714.50 | |
| L-Rhamnono-1,4-lactone | 70762.25 | 328120.75 | 136102.50 | 222946.00 | 83005.43 | 46090.00 | 44686.75 | 60322.33 | 94810.25 | 54358.67 | 73161.25 | |
| LysoPE(18:0) | 76765.25 | 101319.75 | 97770.00 | 68296.00 | 91068.43 | 64220.00 | 69134.00 | 87310.00 | 59704.75 | 134007.80 | 67058.00 | |
| LysoPE(18:2) | 55060.50 | 80938.75 | 78030.50 | 52249.75 | 72788.86 | 49913.33 | 55448.75 | 69437.33 | 48078.50 | 118050.80 | 45549.25 | |
| LysoPE(22:4) | 83011.75 | 124883.50 | 139022.50 | 69662.00 | 103627.00 | 60970.67 | 67582.50 | 81884.00 | 39790.50 | 212310.80 | 55065.25 | |
| Mannitol | 9560687.50 | 11467300.25 | 10835386.00 | 10635297.50 | 11100000.00 | 9282152.00 | 9805389.25 | 10191805.00 | 9867533.75 | 11626935.33 | 10825000.00 | |
| Margaroyl-EA | 436123.50 | 640377.67 | 405263.25 | 627370.75 | 569448.00 | 406689.33 | 616855.33 | 453992.33 | 978369.75 | 563884.33 | 802710.75 | |
| mercuriphenyl acetate | 62506.00 | 143143.25 | 68150.50 | 44845.25 | 74851.71 | 45194.33 | 75673.00 | 55799.67 | 79232.00 | 1682211.33 | 45421.25 | |
| meso-Tartaric acid | 549738.50 | 563178.75 | 584344.25 | 553283.50 | 550352.71 | 555520.00 | 557007.75 | 564842.00 | 554767.75 | 701478.17 | 556131.00 | |
| Met-Cys-Cys | 650324.25 | 1045653.50 | 792174.50 | 966703.75 | 1006485.14 | 578466.00 | 655911.50 | 716120.00 | 812676.25 | 1269316.33 | 1093539.00 | |
| Met-Ser | 512225.25 | 548739.50 | 515443.25 | 506774.75 | 509877.43 | 408714.00 | 483088.25 | 574668.33 | 456454.75 | 163021.00 | 433644.75 | |
| Miraxanthin-I | 16236.00 | 20874.00 | - | - | 7542.00 | - | - | - | - | 97473.83 | - | |
| Monoglyceride citrate | 45471.25 | 61499.25 | 50606.75 | 36611.00 | 47801.43 | 35921.67 | 56165.00 | 40933.33 | 46888.75 | 128867.17 | 52410.50 | |
| N-Acetyl-D-fucosamine | 106015.50 | 156980.50 | 139111.00 | 128299.00 | 147332.43 | 104559.33 | 127182.50 | 116156.00 | 127730.25 | 233654.50 | 140390.25 | |
| N-Acetyl-D-glucosaminate | 100557.50 | 131425.00 | 118292.75 | 125617.75 | 126206.86 | 94657.00 | 116979.50 | 111656.67 | 109304.25 | 147524.33 | 131343.25 | |
| N-Acetyl-D-glucosamine 6-phosphate | 22554.50 | 41799.75 | 30413.50 | 26587.00 | 34395.14 | 25527.67 | 27036.25 | 24689.67 | 28319.75 | 76710.33 | 30512.75 | |
| N-Acetyl-D-mannosaminolactone | 48251.75 | 93871.00 | 65557.50 | 48437.25 | 73209.57 | 44168.00 | 58065.25 | 47497.67 | 47038.50 | 67837.50 | 51094.75 | |
| N-Carbamoyl-L-aspartate | 83339.50 | 5330227.00 | 111646.75 | 74973.25 | 114900.43 | 80034.33 | 93128.25 | 82424.00 | 66593.00 | 1538451.50 | 75278.50 | |
| N-Nitrosoproline | 117402.50 | 101307.50 | 119602.25 | 112680.00 | 118336.86 | 128963.67 | 142566.00 | 139913.33 | 146946.00 | 149688.17 | 141623.25 | |
| N-Nonanoylglycine | 82204.00 | 84252.75 | 79259.50 | 77880.50 | 78112.14 | 63765.67 | 78557.50 | 86175.00 | 73348.50 | 100377.83 | 82964.75 | |
| N-Succinyl-L-glutamate | 63637.00 | 85350.75 | 90137.50 | 67788.00 | 85576.43 | 80069.00 | 76925.50 | 84379.67 | 62659.75 | 142149.17 | 70535.75 | |
| N-Undecylbenzenesulfonic acid | 359812.25 | 408056.00 | 417798.00 | 370392.50 | 443422.14 | 321056.33 | 374230.00 | 449052.00 | 327415.25 | 508946.00 | 396238.00 | |
| Octadecanoic acid | 6629496.50 | 8097389.25 | 7382693.75 | 7203764.50 | 6924646.14 | 6415803.00 | 7216143.50 | 7136517.00 | 5767200.75 | 9168872.50 | 5881826.50 | |
| Orotidine | 257860.50 | 328216.75 | 304552.25 | 292243.75 | 319644.71 | 242791.67 | 266352.50 | 279369.00 | 258774.25 | 367637.17 | 315855.75 | |
| Orthophosphate | 409200.25 | 404087.75 | 423572.50 | 380205.25 | 404127.86 | 410066.33 | 405705.75 | 415492.67 | 363607.00 | 463765.33 | 360001.00 | |
| PA(34:1) | 873200.25 | 984886.50 | 1040756.25 | 1078677.75 | 1150093.71 | 754471.00 | 890107.50 | 981714.33 | 990679.75 | 1553690.83 | 1133920.00 | |
| PA(34:2) | 513269.50 | 635786.50 | 644796.75 | 669100.50 | 675185.86 | 468596.33 | 550676.50 | 569395.67 | 595226.25 | 925698.00 | 689728.50 | |
| PA(36:2) | 422274.75 | 511402.75 | 559835.25 | 571461.00 | 596234.57 | 394462.67 | 459997.50 | 491860.67 | 535475.50 | 802430.33 | 629989.50 | |
| PA(36:3) | 262048.25 | 324051.75 | 328172.25 | 325576.00 | 371948.71 | 251053.67 | 248675.50 | 296353.00 | 327158.75 | 468788.67 | 349010.50 | |
| PA(36:4) | 292554.25 | 348694.50 | 344131.50 | 382679.00 | 401822.71 | 301419.00 | 317410.00 | 344463.67 | 362924.25 | 489458.67 | 402060.25 | |
| PA(O-38:5) | 75160.50 | 91413.75 | 94798.50 | 102023.50 | 99921.86 | 74630.33 | 81500.00 | 92945.67 | 90314.75 | 137188.17 | 107891.50 | |
| para-Trifluoromethylphenol | - | - | - | - | - | - | - | - | - | 571172.67 | 2692518.25 | |
| [PC acetyl(18:2)] 1-(9Z,12Z-octadecadienoyl)-2-acetyl-sn-gly... | 80321.00 | 106450.00 | 107406.67 | 73103.00 | 81859.40 | 49068.00 | 56511.00 | 65141.00 | - | 126806.00 | - | |
| P-DPD | 101661.75 | 132341.75 | 123641.50 | 120924.50 | 121302.71 | 90976.33 | 105337.75 | 114311.00 | 101376.25 | 142540.33 | 119419.75 | |
| PE(30:4) | 221720.00 | 106329.67 | 91242.00 | 82907.00 | 82456.50 | 106045.00 | 113931.00 | 70040.67 | 117434.00 | 66848.80 | 107469.00 | |
| PE(34:2) | 502800.25 | 554668.50 | 489327.75 | 467412.75 | 558686.00 | 469241.00 | 494804.00 | 516899.33 | 522470.00 | 423719.67 | 565835.75 | |
| PE(36:1) | 428937.25 | 394156.75 | 422664.00 | 453711.25 | 461877.71 | 443957.00 | 420540.50 | 483379.00 | 461074.50 | 478621.17 | 451248.75 | |
| PE(36:2) | 722068.50 | 693725.00 | 754357.25 | 708019.00 | 717544.14 | 723504.33 | 699933.00 | 706038.33 | 738154.25 | 629093.67 | 721851.00 | |
| PE(38:4) | 985470.75 | 900616.50 | 967002.50 | 991580.75 | 977522.71 | 964920.67 | 977734.75 | 996325.00 | 1037737.50 | 1070522.33 | 1019779.25 | |
| PE(38:5) | 1103148.00 | 1124825.50 | 1128883.00 | 1131207.75 | 1161796.29 | 1079834.00 | 1124527.75 | 1121501.67 | 1198810.50 | 1263232.17 | 1239944.75 | |
| [PG (16:0)] 1-hexadecanoyl-sn-glycero-3-phospho-(1^-sn-glyce... | 188640.75 | 216209.25 | 214136.00 | 196581.00 | 212997.86 | 197051.33 | 179718.50 | 198881.67 | 161981.50 | 325657.67 | 209029.25 | |
| [PG (18:0)] 1-octadecanoyl-sn-glycero-3-phospho-(1^-sn-glyce... | 264686.50 | 329001.25 | 311672.00 | 282145.75 | 314074.00 | 264128.00 | 275509.75 | 301990.00 | 255962.75 | 481495.33 | 309150.50 | |
| [PG (18:1)] 1-(9E-octadecenoyl)-sn-glycero-3-phospho-(1^-sn-... | 96447.00 | 108637.25 | 115773.75 | 107445.00 | 112380.43 | 98180.33 | 96794.00 | 108771.33 | 98623.75 | 156684.83 | 111276.00 | |
| PG(34:1) | 1613232.00 | 2039233.50 | 1947016.50 | 1695753.00 | 1953190.43 | 1385186.33 | 1668955.50 | 1707487.33 | 1629062.25 | 2856443.17 | 2038082.75 | |
| PG(36:1) | 764449.75 | 936164.00 | 950765.75 | 831628.50 | 937912.29 | 663537.33 | 802791.75 | 834235.67 | 814175.50 | 1388292.67 | 963976.50 | |
| PG(36:2) | 1080917.00 | 1380250.25 | 1330812.00 | 1211770.25 | 1357660.29 | 983015.33 | 1153828.00 | 1256589.00 | 1182248.00 | 1951828.50 | 1413640.00 | |
| PG(38:5) | 318436.25 | 411423.75 | 385233.50 | 367713.00 | 379134.86 | 312171.00 | 331496.25 | 385086.67 | 367716.00 | 496684.33 | 423095.25 | |
| PG(40:5) | 105986.25 | 121050.25 | 107844.25 | 109492.75 | 118880.00 | 92273.33 | 100688.50 | 115988.00 | 108406.25 | 167648.33 | 119343.50 | |
| Phosphoenolpyruvate | 50719.00 | 82782.00 | 60279.50 | 48095.00 | 63662.14 | 56210.00 | 56869.25 | 54811.00 | 41110.75 | 96652.00 | 43139.75 | |
| Phytuberin | 1067258.00 | 790922.75 | 1504990.50 | 906244.25 | 815965.43 | 879643.00 | 893754.50 | 1094779.33 | 829373.75 | 1310277.17 | 823839.75 | |
| PI(36:2) | 446793.00 | 442712.00 | 511551.00 | 535098.25 | 541705.43 | 433864.67 | 448760.25 | 470155.33 | 445330.00 | 675412.67 | 514904.00 | |
| PI(36:3) | 277647.00 | 245700.50 | 290383.75 | 327070.00 | 286200.71 | 247639.33 | 265966.00 | 284980.00 | 271115.50 | 258595.00 | 287958.75 | |
| PI(36:4) | 359155.25 | 345383.50 | 416141.00 | 428767.25 | 391150.43 | 330750.00 | 340898.25 | 385964.67 | 372064.25 | 297845.17 | 360304.00 | |
| PI(40:5) | 121526.00 | 120974.25 | 128811.75 | 154403.75 | 143167.86 | 120719.00 | 123473.50 | 141445.67 | 130176.50 | 171609.83 | 148815.75 | |
| [PR] Abietic acid | 161435.75 | 185542.00 | 152172.00 | 134989.00 | 137133.57 | 186465.00 | 161452.25 | 145162.33 | 128050.25 | 184273.17 | 221651.00 | |
| PS(18:0) | 120610.25 | 171250.00 | 163987.75 | 91927.25 | 132351.00 | 95981.67 | 105090.00 | 104931.33 | 74341.50 | 213003.20 | 80248.00 | |
| [PS(18:1)] 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine | 83220.00 | 105403.00 | 102799.50 | 66133.75 | 95886.00 | 81644.33 | 79552.50 | 80898.33 | 73420.50 | 124920.80 | 87969.00 | |
| PS(36:1) | 2953884.75 | 3112886.00 | 3595241.50 | 3277153.75 | 3603440.71 | 2695303.00 | 2998727.25 | 3144272.67 | 3230625.75 | 4670984.67 | 3497805.50 | |
| PS(36:2) | 1452631.50 | 1681253.50 | 1832377.00 | 1668881.50 | 1794368.43 | 1371808.33 | 1517038.75 | 1477120.67 | 1516323.00 | 2379149.67 | 1676944.25 | |
| PS(36:3) | 346454.50 | 397542.00 | 383089.00 | 405560.25 | 441504.43 | 318019.00 | 378033.25 | 346929.00 | 375301.50 | 556812.50 | 415233.00 | |
| PS(36:4) | 320052.25 | 357465.25 | 355919.50 | 354234.25 | 363038.71 | 278718.67 | 331979.00 | 324046.00 | 320779.25 | 426773.83 | 366009.25 | |
| PS(38:4) | 11431175.75 | 12609983.25 | 13325000.00 | 13275000.00 | 13585714.29 | 11062137.33 | 11959486.75 | 12166666.67 | 12425000.00 | 17533333.33 | 14250000.00 | |
| PS(38:5) | 1613303.50 | 1739221.00 | 1808465.25 | 1926735.75 | 1820903.86 | 1536432.00 | 1667120.50 | 1654301.33 | 1677104.50 | 2269324.50 | 1850467.50 | |
| PS(38:6) | 226413.25 | 236363.50 | 258559.50 | 236539.50 | 268684.14 | 198732.33 | 245747.00 | 227742.33 | 227868.00 | 309633.33 | 281911.50 | |
| PS(40:4) | 1621473.25 | 1753051.75 | 1928577.00 | 1868988.25 | 2006289.29 | 1566873.33 | 1675724.50 | 1784387.67 | 1813466.75 | 2489447.00 | 2099175.50 | |
| PS(40:5) | 3145428.50 | 3485627.25 | 3762289.25 | 3683978.25 | 3824845.86 | 3016359.33 | 3406016.75 | 3424625.67 | 3552694.00 | 4833989.00 | 3959131.00 | |
| Pyrophosphate | 98507.75 | 119920.50 | 100569.00 | 73955.50 | 93201.43 | 101735.33 | 91955.75 | 92280.67 | 69613.00 | 1611504.83 | 70633.75 | |
| Pyruvate | 394923.50 | 391113.50 | 452992.75 | 377368.00 | 383770.57 | 354972.00 | 366534.75 | 397561.67 | 306220.75 | 393006.17 | 388239.75 | |
| Quinate | 310529.50 | 412301.00 | 379298.25 | 361726.75 | 382511.43 | 297775.00 | 327055.50 | 330810.33 | 314303.25 | 449113.83 | 381722.75 | |
| (R)-2-Hydroxyglutarate | 1322000.75 | 1823146.25 | 1554885.50 | 1520720.25 | 1625690.43 | 1261258.33 | 1365036.25 | 1420285.00 | 1313674.75 | 5258145.17 | 1516800.50 | |
| (S)-2-Acetolactate | 143788.00 | 157762.50 | 140458.00 | 122565.50 | 130270.43 | 119353.33 | 147669.00 | 139298.67 | 123604.50 | 144429.67 | 108164.75 | |
| (S)-3-Methyl-2-oxopentanoic acid | 42023.75 | 51619.00 | 53410.00 | 36747.00 | 51671.00 | 34952.33 | 36539.25 | 37757.00 | 27132.50 | 82638.00 | 32791.25 | |
| Sambutoxin | 220751.25 | 294168.25 | 289345.25 | 199060.25 | 267279.29 | 172992.00 | 195350.75 | 226574.00 | 177204.50 | 410097.60 | 186216.00 | |
| (S)-Dihydroorotate | 22984.00 | 872548.75 | 31822.50 | 26697.75 | 27853.00 | 21011.67 | 25839.25 | 25597.33 | 27515.25 | 213675.00 | 27872.75 | |
| Secobarbital | 1269301.25 | 1340058.50 | 1267951.75 | 1310920.00 | 1317590.57 | 1309722.67 | 1355089.50 | 1268059.33 | 1293655.00 | 1660405.00 | 1342847.75 | |
| (S)-Lactate | 19950000.00 | 24400000.00 | 24375000.00 | 18900000.00 | 21685714.29 | 16066666.67 | 19400000.00 | 19566666.67 | 16500000.00 | 25350000.00 | 20550000.00 | |
| (S)-Malate | 4514877.50 | 6012910.25 | 5086960.00 | 3601294.50 | 5284188.29 | 3853467.33 | 4884695.75 | 4149492.33 | 3920174.75 | 7276432.83 | 4165114.25 | |
| sn-glycero-3-Phosphoethanolamine | 64045.00 | 85979.00 | 68333.50 | 73726.00 | 79244.57 | 53455.33 | 65210.00 | 62192.67 | 68001.25 | 167976.67 | 74308.50 | |
| sn-Glycerol 3-phosphate | 163740.00 | 324628.25 | 237870.25 | 178969.75 | 232786.29 | 179591.33 | 194290.75 | 193327.67 | 154733.50 | 612727.00 | 213212.00 | |
| sodium dodecyl sulfate | 163764.75 | 151681.75 | 251713.25 | 147487.25 | 169296.43 | 241002.67 | 129952.75 | 178800.67 | 129686.00 | 182640.83 | 177894.50 | |
| [SP] Sphinganine-1-phosphate | 370307.50 | 497761.75 | 455179.25 | 490233.25 | 496257.29 | 401891.67 | 433604.50 | 461053.00 | 418409.25 | 645856.17 | 496668.50 | |
| Sulfate | 23565.00 | 27166.00 | 22619.50 | 21511.25 | 23798.60 | 26315.50 | 23158.25 | 23937.67 | 21884.50 | 338826.67 | 22501.25 | |
| Taurine | 123734.75 | 161624.50 | 137706.00 | 147380.50 | 148537.43 | 123256.67 | 133086.25 | 140172.33 | 125903.50 | 322634.50 | 168828.50 | |
| Tetradecanoic acid | 1656207.75 | 1651763.75 | 1734448.75 | 1638269.00 | 1695932.86 | 1597332.33 | 1678244.50 | 1680760.67 | 1630937.25 | 1640660.00 | 1647293.50 | |
| tetrahydrogeranylgeranyl-bacteriopheophytin | 541711.50 | 612576.50 | 672487.75 | 668411.75 | 696669.00 | 554435.67 | 599092.50 | 627133.67 | 608836.75 | 851697.17 | 702516.50 | |
| Thr-Ser | 74189.25 | 15339.75 | 18412.50 | 5659.00 | 13968.86 | - | 10362.00 | - | 90316.75 | 31254.17 | 14550.00 | |
| Thr-Ser-Ser | 12015.00 | 35106.67 | - | - | 13894.00 | - | - | - | - | 105029.83 | 27600.00 | |
| Thymine | 61640.50 | 67782.75 | 100909.50 | 39090.67 | 88767.86 | 52902.00 | 60631.25 | 46773.67 | 50611.00 | 124109.67 | 71048.75 | |
| Tiotropium | 37309.50 | 58546.00 | 43575.75 | 33203.50 | 42324.57 | 43138.67 | 47735.25 | 38252.33 | 43838.75 | 103119.60 | 45454.50 | |
| Trifluoroacetic acid | 130999.00 | 125710.50 | 133750.75 | 123303.50 | 126724.86 | 131540.67 | 131338.25 | 140007.67 | 125700.75 | 88224.67 | 121254.00 | |
| Tyr-Tyr | 60412.25 | 70072.50 | 60528.75 | 81963.75 | 72040.00 | 43500.00 | 68116.25 | 55093.33 | 79427.25 | 58609.50 | 102059.00 | |
| UDP-glucose | 262286.25 | 364727.25 | 315959.00 | 271275.25 | 331792.29 | 260769.33 | 279572.75 | 296864.00 | 235839.00 | 1122394.33 | 250292.00 | |
| UDP-N-acetyl-D-glucosamine | 123659.50 | 156458.75 | 145490.75 | 130894.00 | 150061.14 | 112723.00 | 122914.50 | 133853.33 | 118160.50 | 421231.33 | 134392.00 | |
| Uracil | 167602.00 | 185446.50 | 173863.75 | 154907.00 | 198187.86 | 155921.67 | 177685.75 | 178882.33 | 168614.25 | 218383.83 | 166002.50 | |
| Ursodiol | 150419.75 | 173867.75 | 188750.50 | 139211.25 | 189875.14 | 117685.67 | 172082.75 | 151226.67 | 156711.50 | 206423.17 | 152271.75 | |
| xi-8-Hydroxyhexadecanedioic acid | 66652.50 | 52502.00 | 55575.25 | 28251.00 | 29612.00 | 73701.00 | 46089.67 | 39414.00 | 31785.00 | 19726.33 | 49862.50 |
Factors:
| F1 | Condition:Aqm treated |
| F2 | Condition:Atov treated |
| F3 | Condition:CQ treated |
| F4 | Condition:DHA treated |
| F5 | Condition:DMSO treated |
| F6 | Condition:JPC treated |
| F7 | Condition:LF treated |
| F8 | Condition:MQ treated |
| F9 | Condition:PYN treated |
| F10 | Condition:QC |
| F11 | Condition:TQ treated |
