Spreadsheet: 23835307-5d2d-4c87-937a-8ba7d287524c
Sheet: Plan1

 | Xac_125_1 | Xac_125_2 | Xac_125_3 | Mean | SD | Mean ± SD |  | Xac_250_1 | Xac_250_2 | Xac_250_3 | Mean | SD | Mean ± SD |  | Xac_500_1 | [NAME] | Xac_500_3 | Mean | SD | Mean ± SD |  | CAS Registry | ChEBI ID | [NAME] | HMDB Accession Number | InChI | KEGG Compound ID | PubChem Compound | Weight | SMILES
2-Aminoadipate | 159.3 | 133.9 | 152.5 | 148.6 | 13.1 | 148.6 ± 13.1 |  | 301.3 | 275.3 | 341.2 | 305.9 | 33.2 | 305.9 ± 33.2 |  | 661.3 | 639.4 | 661.0 | 653.9 | 12.6 | 653.9 ± 12.6 |  | 1118-90-7 | CHEBI:17082 | C6H11NO4 | HMDB00510 | InChIKey=OYIFNHCXNCRBQI-BYPYZUCNSA-N | C00956 | 92136 | 161.1558 | N[C@@H](CCCC(O)=O)C(O)=O
2-Methylglutarate | 7.1 | 6.7 | 7.1 | 7.0 | 0.2 | 7.0 ± 0.2 |  | 22.6 | 14.0 | 29.0 | 21.9 | 7.5 | 21.9 ± 7.5 |  | 53.0 | 57.6 | 57.1 | 55.9 | 2.5 | 55.9 ± 2.5 |  | 617-62-9 |  | C6H10O4 | HMDB00422 | InChIKey=[NAME]-UHFFFAOYSA-N |  | 12046 | 146.1412 | [NAME]
3-Hydroxybutyrate | 50.7 | 49.2 | 57.4 | 52.4 | 4.4 | 52.4 ± 4.4 |  | 117.2 | 101.4 | 127.0 | 115.2 | 12.9 | 115.2 ± 12.9 |  | 220.8 | 261.6 | 224.0 | 235.5 | 22.7 | 235.5 ± 22.7 |  | 625-72-9 | CHEBI:17066 | C4H8O3 | HMDB00357 | InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N | [NAME] | 92135 | 104.1045 | C[C@@H](O)CC(O)=O
3-Hydroxyisovalerate | 35.6 | 25.7 | 30.0 | 30.4 | 5.0 | 30.4 ± 5.0 |  | 66.6 | 77.7 | 75.5 | 73.3 | 5.9 | 73.3 ± 5.9 |  | 113.9 | 136.3 | 100.2 | 116.8 | 18.2 | 116.8 ± 18.2 |  | 625-08-1 |  | C5H10O3 | HMDB00754 | InChIKey=AXFYFNCPONWUHW-UHFFFAOYSA-N |  | 69362 | 118.1311 | CC(C)(O)CC(O)=O
4-Aminohippurate | 11.0 | 11.4 | 13.2 | 11.9 | 1.2 | 11.9 ± 1.2 |  | 28.4 | 22.1 | 40.0 | 30.2 | 9.1 | 30.2 ± 9.1 |  | 89.7 | 84.1 | 79.9 | 84.6 | 4.9 | 84.6 ± 4.9 |  | 61-78-9 |  | C9H10N2O3 | HMDB01867 | InChIKey=HSMNQINEKMPTIC-UHFFFAOYSA-N |  | 2148 | 194.1873 | NC1=CC=C(C=C1)C(=O)NCC(O)=O
AMP | 10.9 | 10.0 | 17.3 | 12.7 | 4.0 | 12.7 ± 4.0 |  | 7.4 | 11.2 | 2.7 | 7.1 | 4.3 | 7.1 ± 4.3 |  | 1.9 | 2.2 | 1.5 | 1.9 | 0.4 | 1.9 ± 0.4 |  | 61-19-8 | CHEBI:16027 | C10H14N5O7P | HMDB00045 | InChIKey=UDMBCSSLTHHNCD-KQYNXXCUSA-N | C00020 | 6083 | 347.2212 | NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O
ATP | 19.8 | 13.7 | 19.1 | 17.5 | 3.3 | 17.5 ± 3.3 |  | 37.8 | 32.1 | 26.4 | 32.1 | 5.7 | 32.1 ± 5.7 |  | 78.1 | 71.3 | 76.4 | 75.3 | 3.5 | 75.3 ± 3.5 |  | 56-65-5 | CHEBI:15422 | C10H16N5O13P3 | HMDB00538 | InChIKey=ZKHQWZAMYRWXGA-KQYNXXCUSA-N | C00002 | 5957 | 507.181 | NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O
Acetate | 228.2 | 183.0 | 230.1 | 213.8 | 26.7 | 213.8 ± 26.7 |  | 500.4 | 341.9 | 569.8 | 470.7 | 116.8 | 470.7 ± 116.8 |  | 834.2 | 795.2 | 1,113.6 | 914.3 | 173.7 | 914.3 ± 173.7 |  | 64-19-7 | CHEBI:15366 | C2H4O2 | HMDB00042 | InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N | C00033 | 176 | 60.052 | CC(O)=O
Adenine | 27.0 | 26.8 | 34.5 | 29.4 | 4.4 | 29.4 ± 4.4 |  | 57.6 | 44.9 | 71.4 | 58.0 | 13.3 | 58.0 ± 13.3 |  | 134.4 | 121.2 | 118.4 | 124.7 | 8.5 | 124.7 ± 8.5 |  | 73-24-5 | CHEBI:16708 | C5H5N5 | HMDB00034 | InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N | [NAME] | 190 | 135.1267 | NC1=NC=NC2=C1N=C[NH]2
Adenosine | 45.1 | 48.6 | 55.1 | 49.6 | 5.1 | 49.6 ± 5.1 |  | 127.6 | 98.8 | 139.1 | 121.8 | 20.8 | 121.8 ± 20.8 |  | 325.2 | 233.9 | 246.6 | 268.6 | 49.5 | 268.6 ± 49.5 |  | 58-61-7 | CHEBI:16335 | C10H13N5O4 | HMDB00050 | InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N | C00212 | 60961 | 267.2413 | NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Alanine | 1,053.1 | 948.6 | 1,127.0 | 1,042.9 | 89.6 | 1,042.9 ± 89.6 |  | 2,091.4 | 1,578.0 | 2,328.5 | 1,999.3 | 383.6 | 1,999.3 ± 383.6 |  | 4,693.9 | 4,491.7 | 4,241.3 | 4,475.6 | 226.7 | 4,475.6 ± 226.7 |  | 56-41-7 | CHEBI:16977 | C3H7NO2 | HMDB00161 | InChIKey=QNAYBMKLOCPYGJ-REOHCLBHSA-N | C00041 | 5950 | 89.0932 | C[C@H](N)C(O)=O
Asparagine | 49.3 | 44.2 | 60.0 | 51.2 | 8.1 | 51.2 ± 8.1 |  | 92.0 | 66.9 | 112.1 | 90.3 | 22.6 | 90.3 ± 22.6 |  | 183.1 | 185.3 | 196.2 | 188.2 | 7.0 | 188.2 ± 7 |  | 70-47-3 | CHEBI:17196 | C4H8N2O3 | HMDB00168 | InChIKey=DCXYFEDJOCDNAF-REOHCLBHSA-N | C00152 | 6267 | 132.1179 | N[C@@H](CC(N)=O)C(O)=O
Aspartate | 387.7 | 328.1 | 388.2 | 368.0 | 34.6 | 368.0 ± 34.6 |  | 719.1 | 648.5 | 847.3 | 738.3 | 100.8 | 738.3 ± 100.8 |  | 1,688.8 | 1,635.9 | 1,413.8 | 1,579.5 | 145.9 | 1,579.5 ± 145.9 |  | 56-84-8 | CHEBI:17053 | C4H7NO4 | HMDB00191 | InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N | C00049 | 5960 | 133.1027 | N[C@@H](CC(O)=O)C(O)=O
Beta-Alanine | 83.1 | 74.2 | 80.6 | 79.3 | 4.6 | 79.3 ± 4.6 |  | 176.8 | 147.8 | 174.3 | 166.3 | 16.1 | 166.3 ± 16.1 |  | 301.4 | 253.6 | 309.9 | 288.3 | 30.4 | 288.3 ± 30.4 |  | 107-95-9 | CHEBI:16958 | C3H7NO2 | HMDB00056 | InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N | C00099 | 239 | 89.0932 | NCCC(O)=O
[NAME] | 193.6 | 174.6 | 197.8 | 188.7 | 12.4 | 188.7 ± 12.4 |  | 362.3 | 334.6 | 435.8 | 377.6 | 52.3 | 377.6 ± 52.3 |  | 868.9 | 851.2 | 808.6 | 842.9 | 31.0 | 842.9 ± 31.0 |  | 107-43-7 | CHEBI:17750 | C5H11NO2 | HMDB00043 | InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N | C00719 | 248 | 117.1463 | C[N+](C)(C)CC([O-])=O
Cytidine | 23.4 | 27.0 | 27.0 | 25.8 | 2.1 | 25.8 ± 2.1 |  | 59.3 | 34.2 | 69.7 | 54.4 | 18.3 | 54.4 ± 18.3 |  | 219.2 | 182.1 | 189.2 | 196.8 | 19.7 | 196.8 ± 19.7 |  | 65-46-3 | CHEBI:17562 | C9H13N3O5 | HMDB00089 | InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N | C00475 | 6175 | 243.2166 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
Dimethylamine | 1.0 | 1.0 | 0.9 | 1.0 | 0.1 | 1.0 ± 0.1 |  | 2.4 | 2.5 | 2.1 | 2.3 | 0.2 | 2.3 ± 0.2 |  | 2.3 | 3.7 | 3.6 | 3.2 | 0.8 | 3.2 ± 0.8 |  | 124-40-3 | CHEBI:17170 | C2H7N | HMDB00087 | InChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N | C00543 | 674 | 45.0837 | CNC
Dimethylformamide | 6.0 | 3.3 | 3.9 | 4.4 | 1.4 | 4.4 ± 1.4 |  | 12.6 | 9.0 | 13.0 | 11.5 | 2.2 | 11.5 ± 2.2 |  | 21.9 | 30.8 | 25.7 | 26.1 | 4.5 | 26.1 ± 4.5 |  | 68-12-2 | CHEBI:17741 | C3H7NO |  | InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N | C03134 | 6228 | 73.0938 | CN(C)C=O
dTTP | 41.6 | 36.9 | 44.5 | 41.0 | 3.8 | 41.0 ± 3.8 |  | 83.4 | 67.5 | 81.0 | 77.3 | 8.6 | 77.3 ± 8.6 |  | 146.9 | 146.9 | 142.6 | 145.5 | 2.5 | 145.5 ± 2.5 |  | 365-08-2 | CHEBI:18077 | C10H17N2O14P3 | HMDB01342 | InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-N | C00459 | 64968 | 482.1683 | CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
Formate | 517.6 | 437.1 | 479.6 | 478.1 | 40.3 | 478.1 ± 40.3 |  | 891.8 | 652.4 | 860.0 | 801.4 | 130.0 | 801.4 ± 130.0 |  | 1,617.8 | 1,702.1 | 1,232.9 | 1,517.6 | 250.1 | 1,517.6 ± 250.1 |  | 64-18-6 | CHEBI:30751 | CH2O2 | HMDB00142 | InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N | C00058 | 284 | 46.0254 | OC=O
Fumarate | 2.4 | 2.2 | 2.1 | 2.2 | 0.2 | 2.2 ± 0.2 |  | 4.5 | 3.4 | 4.6 | 4.2 | 0.7 | 4.2 ± 0.7 |  | 9.8 | 11.0 | 7.4 | 9.4 | 1.8 | 9.4 ± 1.8 |  | 110-17-8 | CHEBI:18012 | C4H4O4 | HMDB00134 | InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N | C00122 | 723 | 116.0722 | OC(=O)/C=C/C(O)=O
GTP | 10.6 | 10.8 | 15.7 | 12.4 | 2.9 | 12.4 ± 2.9 |  | 19.2 | 15.8 | 30.8 | 21.9 | 7.9 | 21.9 ± 7.9 |  | 52.9 | 56.8 | 51.2 | 53.6 | 2.9 | 53.6 ± 2.9 |  | 86-01-1 | [NAME] | C10H16N5O14P3 | HMDB01273 | InChIKey=XKMLYUALXHKNFT-UUOKFMHZSA-N | C00044 | 6830 | 523.1804 | NC1=NC2=C(N=C[N]2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]3O)C(=O)N1
Glucose | 145.2 | 132.7 | 169.0 | 149.0 | 18.4 | 149.0 ± 18.4 |  | 276.6 | 218.2 | 344.5 | 279.8 | 63.2 | 279.8 ± 63.2 |  | 758.6 | 780.3 | 682 | 740.3 | 51.6 | 740.3 ± 51.6 |  | 50-99-7 | CHEBI:17634 | C6H12O6 | HMDB00122 | InChIKey=WQZGKKKJIJFFOK-VFUOTHLCSA-N | C00031 | 5793 | 180.1559 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Glutamate | 2,881.4 | 2,444.2 | 2,850.5 | 2,725.4 | 244.0 | 2,725.4 ± 244.0 |  | 5,745.1 | 4,908.0 | 6,060.9 | 5,571.3 | 595.8 | 5,571.3 ± 595.8 |  | 12,340.8 | 12,488.4 | 11.731 | 12,186.7 | 401.5 | 12,186.7 ± 401.5 |  | 56-86-0 | CHEBI:16015 | C5H9NO4 | HMDB00148 | InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N | C00025 | 33032 | 147.1293 | N[C@@H](CCC(O)=O)C(O)=O
Glutamine | 728.3 | 626.6 | 728.5 | 694.5 | 58.8 | 694.5 ± 58.8 |  | 1,568.0 | 1,161.7 | 1,503.2 | 1,411.0 | 218.3 | 1,411.0 ± 218.3 |  | 2,829.8 | 2,802.3 | 2,829.8 | 2,820.6 | 15.9 | 2,820.6 ± 15.9 |  | 56-85-9 | CHEBI:18050 | C5H10N2O3 | HMDB00641 | InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N | C00064 | 5961 | 146.1445 | N[C@@H](CCC(N)=O)C(O)=O
Glycerol | NQ | 243.8 | 178.0 | 210.9 | 46.5 | 210.9 ± 46.5 |  | 335.5 | 297.0 | 365.3 | 332.6 | 34.2 | 332.6 ± 34.2 |  | 813.9 | 734.5 | 795.3 | 781.2 | 41.5 | 781.2 ± 41.5 |  | 56-81-5 | CHEBI:17754 | C3H8O3 | HMDB00131 | InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N | C00116 | 753 | 92.0938 | OCC(O)CO
Glycine | 1,220.9 | 1,049.9 | 1,216.8 | 1,162.5 | 97.6 | 1,162.5 ± 97.6 |  | 2,425.2 | 1,912.4 | 2,635.4 | 2,324.3 | 371.9 | 2,324.3 ± 371.9 |  | 5,263.1 | 5,354.8 | 4,618.6 | 5,078.8 | 401.2 | 5,078.8 ± 401.2 |  | 56-40-6 | CHEBI:15428 | C2H5NO2 | HMDB00123 | InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N | C00037 | 750 | 75.0666 | NCC(O)=O
[NAME] | 23.8 | 28.4 | 27.5 | 26.6 | 2.4 | 26.6 ± 2.4 |  | 64.7 | 36.6 | 64.3 | 55.2 | 16.1 | 55.2 ± 16.1 |  | 148.1 | 120.7 | 129.4 | 132.7 | 14.0 | 132.7 ± 14 |  | 118-00-3 | CHEBI:16750 | C10H13N5O5 | HMDB00133 | InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N | C00387 | 6802 | 283.2407 | NC1=NC2=C(N=C[N]2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)N1
Hypoxanthine | 179.0 | 149.7 | 172.5 | 167.1 | 15.4 | 167.1 ± 15.4 |  | 378.3 | 306.5 | 445.0 | 376.6 | 69.3 | 376.6 ± 69.3 |  | 875.1 | 898.0 | 860.7 | 877.9 | 18.8 | 877.9 ± 18.8 |  | 68-94-0 | CHEBI:17368 | C5H4N4O | HMDB00157 | InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N | C00262 | 790 | 136.1115 | O=C1NC=[NAME]C1N=C[NH]2
Inosine | 21.1 | 21.8 | 15.9 | 19.6 | 3.2 | 19.6 ± 3.2 |  | 37.8 | 23.7 | 38.5 | 33.3 | 8.4 | 33.3 ± 8.4 |  | 138.3 | 202.1 | 144.5 | 161.6 | 35.2 | 161.6 ± 35.2 |  | 58-63-9 | CHEBI:17596 | C10H12N4O5 | HMDB00195 | InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N | C00294 | 6021 | 268.2261 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N]2C=NC3=C2N=CNC3=O
Isoleucine | 685.1 | 581.9 | 696.9 | 654.6 | 63.3 | 654.6 ± 63.3 |  | 1299.9 | 1,059.8 | 1,417.5 | 1,259.1 | 182.3 | 1,259.1 ± 182.3 |  | 2,729.1 | 2,729.1 | 2,545.8 | 2,668.0 | 105.8 | 2,668.0 ± 105.8 |  | 73-32-5 | CHEBI:17191 | C6H13NO2 | HMDB00172 | InChIKey=AGPKZVBTJJNPAG-WHFBIAKZSA-N | C00407 | 6306 | 131.1729 | CC[C@H](C)[C@H](N)C(O)=O
Isovalerate | 46.6 | 41.8 | 47.2 | 45.2 | 3.0 | 45.2 ± 3 |  | 121.2 | 108.1 | 135.2 | 121.5 | 13.6 | 121.5 ± 13.6 |  | 241.8 | 286.6 | 237.5 | 255.3 | 27.2 | 255.3 ± 27.2 |  | 503-74-2 |  | [NAME] | HMDB00718 | InChIKey=GWYFCOCPABKNJV-UHFFFAOYSA-N | C08262 | 10430 | 102.1317 | CC(C)CC(O)=O
Lactate | 76.2 | 53.1 | 70.9 | 66.7 | 12.1 | 66.7 ± 12.1 |  | 120.7 | 106.2 | 143.1 | 123.3 | 18.6 | 123.3 ± 18.6 |  | 250.9 | 262.9 | 323.1 | 279 | 38.7 | 279 ± 38.7 |  | 79-33-4 | CHEBI:422 | C3H6O3 | HMDB00190 | InChIKey=[NAME] | C00186 | 107689 | 90.0779 | C[C@H](O)C(O)=O
Leucine | 1,113.2 | 969.3 | 1,171.8 | 1,084.8 | 104.2 | 1,084.8 ± 104.2 |  | 2,145.2 | 1,682.3 | 2,352.3 | 2,059.9 | 343.0 | 2,059.9 ± 343.0 |  | 4,597.6 | 4,387.0 | 4,452.9 | 4,479.2 | 107.7 | 4,479.2 ± 107.7 |  | 61-90-5 | CHEBI:15603 | C6H13NO2 | HMDB00687 | InChIKey=ROHFNLRQFUQHCH-YFKPBYRVSA-N | C00123 | 6106 | 131.1729 | CC(C)C[C@H](N)C(O)=O
Lysine | 933.2 | 849.6 | 912.6 | 898.5 | 43.6 | 898.5 ± 43.6 |  | 1,683.9 | 1,472.7 | 1,733.5 | 1,630.0 | 138.5 | 1,630.0 ± 138.5 |  | 2,998.0 | 2,998.0 | 3,431.4 | 3,142.5 | 250.2 | 3,142.5 ± 250.2 |  | 56-87-1 | [NAME] | C6H14N2O2 | HMDB00182 | InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N | C00047 | 5962 | 146.1876 | NCCCC[C@H](N)C(O)=O
[NAME] | 335.3 | 314.7 | 357.4 | 335.8 | 21.4 | 335.8 ± 21.4 |  | 644.5 | 523.2 | 675.7 | 614.5 | 80.6 | 614.5 ± 80.6 |  | 1,293.8 | 1,253.9 | 1,182.6 | 1,243.4 | 56.3 | 1,243.4 ± 56.3 |  | 63-68-3 | CHEBI:16643 | C5H11NO2S | HMDB00696 | InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N | C00073 | 6137 | 149.2113 | [NAME]
Methylhistidine | 23.8 | 22.1 | 25.0 | 23.6 | 1.5 | 23.6 ± 1.5 |  | 51.2 | 42.5 | 56.3 | 50.0 | 7.0 | 50.0 ± 7.0 |  | 123.1 | 121.1 | 137.4 | 127.2 | 8.9 | 127.2 ± 8.9 |  | 368-16-1 |  | C7H11N3O2 | HMDB00479 | InChIKey=JDHILDINMRGULE-LURJTMIESA-N | C01152 | 64969 | 169.1811 | C[N]1C=NC=C1C[C@H](N)C(O)=O
NAD+ | 110.1 | 100.3 | 120.9 | 110.4 | 10.3 | 110.4 ± 10.3 |  | 236.6 | 208.9 | 259.0 | 234.8 | 25.1 | 234.8 ± 25.1 |  | 532.5 | 498.4 | 466.4 | 499.1 | 33.1 | 499.1 ± 33.1 |  | 53-84-9 | CHEBI:15846 | C21H28N7O14P2 | HMDB00902 | InChIKey=BAWFJGJZGIEFAR-NNYOXOHSSA-N | C00003 | 5893 | 664.433 | NC(=O)C1=C[N+](=CC=C1)[C@@H]2O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[N]4C=NC5=C4N=CN=C5N)[C@@H](O)[C@H]2O
NADP+ | 9.6 | 9.1 | 9.9 | 9.5 | 0.4 | 9.5 ± 0.4 |  | 12.4 | 12.3 | 22.4 | 15.7 | 5.8 | 15.7 ± 5.8 |  | 37.6 | 43.9 | 40.4 | 40.6 | 3.2 | 40.6 ± 3.2 |  | 53-59-8 | CHEBI:18009 | C21H28N7O17P3 |  | InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-N | C00006 | 5886 | 743.405 | NC(=O)C1=C[N+](=CC=C1)[C@@H]2O[C@H](COP(O)(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP(O)(O)=O)[C@@H]3O)[N]4C[NAME]=C4N=CN=C5N)[C@@H](O)[C@H]2O
Niacinamide | 38.0 | 29.6 | 33.7 | 33.8 | 4.2 | 33.8 ± 4.2 |  | 78.3 | 71.8 | 86.7 | 78.9 | 7.5 | 78.9 ± 7.5 |  | 160.8 | 189.4 | 161.2 | 170.5 | 16.4 | 170.5 ± 16.4 |  | 98-92-0 | CHEBI:17154 | C6H6N2O | HMDB01406 | InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N | C00153 | 936 | 122.1246 | NC(=O)C1=CC=CN=C1
Nicotinate | 15.3 | 15.4 | 13.7 | 14.8 | 1.0 | 14.8 ± 1 |  | 31.2 | 28.7 | 36.1 | 32 | 3.8 | 32 ± 3.8 |  | 68.8 | 80.6 | 71.5 | 73.6 | 6.2 | 73.6 ± 6.2 |  | 59-67-6 | CHEBI:15940 | C6H5NO2 | HMDB01488 | InChIKey=PVNIIMVLHYAWGP-UHFFFAOYSA-N | C00253 | 938 | 123.1094 | OC(=O)C1=CC=CN=C1
Nicotinic acid adenine dinucleotide | NQ | 3.8 | 6.0 | 4.9 | 1.6 | 4.9 ± 1.6 |  | 8.6 | 7.4 | 10.0 | 8.7 | 1.3 | 8.7 ± 1.3 |  | 20.7 | 15.7 | 18.5 | 18.3 | 2.5 | 18.3 ± 2.5 |  | 6450-77-7 |  | C21H26N6O15P2 | HMDB01179 | InChIKey=SENPVEZBRZQVST-HISDBWNOSA-N | C00857 | 165490 | 664.4099 | NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[N+]5=CC=CC(=C5)C([O-])=O)[C@@H](O)[C@H]3O
Phenylalanine | 546.8 | 510.4 | 576.3 | 544.5 | 33.0 | 544.5 ± 33.0 |  | 1,116.3 | 920.8 | 1,150.3 | 1,062.5 | 123.9 | 1,062.5 ± 123.9 |  | 2,236.1 | 2,167.0 | 2,236.1 | 2,213.1 | 39.9 | 2,213.1 ± 39.9 |  | 63-91-2 | CHEBI:17295 | C9H11NO2 | HMDB00159 | InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N | [NAME] | 6140 | 165.1891 | N[C@@H](CC1=CC=CC=C1)C(O)=O
Proline | 423.9 | 416.5 | 519.4 | 453.3 | 57.4 | 453.3 ± 57.4 |  | 904.5 | 627.5 | 997.6 | 843.2 | 192.5 | 843.2 ± 192.5 |  | 2,286.7 | 1,999.2 | 2,110.4 | 2,132.1 | 145.0 | 2,132.1 ± 145 |  | 147-85-3 | CHEBI:17203 | C5H9NO2 | HMDB00162 | InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N | C00148 | 145742 | 115.1305 | OC(=O)[C@@H]1CCCN1
Pyroglutamate | 285.0 | 257.7 | 314.0 | 285.6 | 28.2 | 285.6 ± 28.2 |  | 662.1 | 529.3 | 695.6 | 629.0 | 88.0 | 629.0 ± 88.0 |  | 1,312.5 | 1,284.1 | 1,485.6 | 1,360.7 | 109.1 | 1,360.7 ± 109.1 |  | 98-79-3 | CHEBI:18183 | C5H7NO3 | HMDB00267 | InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N | C01879 | 7405 | 129.114 | OC(=O)[C@@H]1CCC(=O)N1
Succinate | 72.5 | 60.6 | 80.0 | 71.0 | 9.8 | 71.0 ± 9.8 |  | 155.8 | 106.7 | 179.7 | 147.4 | 37.2 | 147.4 ± 37.2 |  | 441.8 | 447.4 | 382.5 | 423.9 | 36.0 | 423.9 ± 36 |  | 110-15-6 | CHEBI:15741 | C4H6O4 | HMDB00254 | InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N | C00042 | 1110 | 118.088 | OC(=O)CCC(O)=O
Threonine | 563.6 | 520.8 | 610.2 | 564.9 | 44.7 | 564.9 ± 44.7 |  | 1,177.0 | 949.6 | 1,233.3 | 1,120.0 | 150.2 | 1,120.0 ± 150.2 |  | 2,536.5 | 2,618.8 | 2,329.4 | 2,494.9 | 149.1 | 2,494.9 ± 149.1 |  | 72-19-5 | CHEBI:16857 | C4H9NO3 | HMDB00167 | InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N | C00188 | 6288 | 119.1192 | C[C@@H](O)[C@H](N)C(O)=O
Thymidine | 3.8 | 4.1 | 3.7 | 3.9 | 0.2 | 3.9 ± 0.2 |  | 7.8 | 5.8 | 14.0 | 9.2 | 4.3 | 9.2 ± 4.3 |  | 34.3 | 34.9 | 36.9 | 35.4 | 1.4 | 35.4 ± 1.4 |  | 50-89-5 | CHEBI:17748 | C10H14N2O5 | HMDB00273 | InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N | C00214 | 5789 | 242.2286 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
Trehalose | 78.2 | 73.8 | 67.3 | 73.1 | 5.5 | 73.1 ± 5.5 |  | 155.5 | 209.7 | 181.7 | 182.3 | 27.1 | 182.3 ± 27.1 |  | 269.2 | 344.0 | 328.3 | 313.8 | 39.4 | 313.8 ± 39.4 |  | 99-20-7 | CHEBI:16551 | C12H22O11 | HMDB00975 | InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N | C01083 | 7427 | 342.2965 | O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
Trimethylamine | 6.6 | 5.4 | 7.1 | 6.4 | 0.9 | 6.4 ± 0.9 |  | 8.4 | 7.7 | 6.7 | 7.6 | 0.9 | 7.6 ± 0.9 |  | 9.4 | 10.9 | 9.4 | 9.9 | 0.9 | 9.9 ± 0.9 |  | 75-50-3 | CHEBI:18139 | C3H9N | HMDB00906 | InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N | C00565 | 1146 | 59.1103 | CN(C)C
Tryptophan | 136.2 | 127.5 | 156.3 | 140.0 | 14.8 | 140.0 ± 14.8 |  | 253.6 | 195.8 | 283.1 | 244.2 | 44.4 | 244.2 ± 44.4 |  | 450.9 | 397.2 | 448.9 | 432.3 | 30.4 | 432.3 ± 30.4 |  | 73-22-3 | CHEBI:16828 | C11H12N2O2 | HMDB00929 | InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N | C00078 | 6305 | 204.2252 | N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(O)=O
Tyrosine | 314.4 | 282.8 | 336.2 | 311.1 | 26.8 | 311.1 ± 26.8 |  | 626.5 | 546.0 | 706.4 | 626.3 | 80.2 | 626.3 ± 80.2 |  | 1,300.0 | 1,287.8 | 1,211.2 | 1,266.3 | 48.1 | 1,266.3 ± 48.1 |  | 60-18-4 | CHEBI:17895 | C9H11NO3 | HMDB00158 | InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N | C00082 | 6057 | 181.1885 | N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
UDP-Acetylglucosamine | 18.5 | 18.4 | 17.4 | 18.1 | 0.6 | 18.1 ± 0.6 |  | 28.7 | 24.4 | 32.7 | 28.6 | 4.2 | 28.6 ± 4.2 |  | 68.6 | 61.8 | 69.6 | 66.7 | 4.2 | 66.7 ± 4.2 |  | 528-04-1 | CHEBI:16264 | C17H27N3O17P2 | HMDB00290 | InChIKey=LFTYTUAZOPRMMI-CFRASDGPSA-N | C00043 | 445675 | 607.3537 | O=C1C=CN(C(=O)N1)[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H]3O
UDP-galactose | 16.7 | 16.0 | 18.1 | 16.9 | 1.1 | 16.9 ± 1.1 |  | 34.0 | 25.0 | 37.2 | 32.1 | 6.3 | 32.1 ± 6.3 |  | 69.1 | 66.0 | 69.8 | 68.3 | 2.0 | 68.3 ± 2 |  | 2956-16-3 | CHEBI:18307 | C15H24N2O17P2 | HMDB00302 | InChIKey=HSCJRCZFDFQWRP-ABVWGUQPSA-N | C00052 | 18068 | 566.3018 | OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1O
UDP-glucose | 43.0 | 40.1 | 46.2 | 43.1 | 3.1 | 43.1 ± 3.1 |  | 84.0 | 66.4 | 86.0 | 78.8 | 10.8 | 78.8 ± 10.8 |  | 143 | 155.8 | 144.5 | 147.8 | 7.0 | 147.8 ± 7 |  | 133-89-1 | CHEBI:18066 | C15H24N2O17P2 | HMDB00286 | InChIKey=HSCJRCZFDFQWRP-JZMIEXBBSA-N | C00029 | 8629 | 566.3018 | OC[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O
UDP-glucuronate | 4.8 | 7.3 | 5.3 | 5.8 | 1.3 | 5.8 ± 1.3 |  | 9.6 | 8.4 | 10.3 | 9.4 | 1.0 | 9.4 ± 1.0 |  | 22.0 | 22.0 | 22.0 | 22.0 | 0 | 22 ± 0 |  | 2616-64-0 | CHEBI:17200 | C15H22N2O18P2 | HMDB00935 | InChIKey=[NAME] | C00167 | 17473 | 580.2853 | O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
Uracil | 212.5 | 184.6 | 201.0 | 199.4 | 14.0 | 199.4 ± 14.0 |  | 449.4 | 376.5 | 489.7 | 438.5 | 57.4 | 438.5 ± 57.4 |  | 1,041.7 | 1,098.8 | 901.3 | 1,013.9 | 101.6 | 1,013.9 ± 101.6 |  | 66-22-8 | CHEBI:17568 | C4H4N2O2 | HMDB00300 | InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N | C00106 | 1174 | 112.0868 | O=C1NC=CC(=O)N1
Uridine | 22.0 | 22.9 | 22.8 | 22.6 | 0.5 | 22.6 ± 0.5 |  | 69.1 | 42.3 | 73.7 | 61.7 | 17.0 | 61.7 ± 17.0 |  | 213.1 | 183.1 | 199.1 | 198.4 | 15.0 | 198.4 ± 15 |  | 58-96-8 | CHEBI:16704 | C9H12N2O6 | HMDB00296 | InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N | C00299 | 6029 | 244.2014 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=O)NC2=O
Urocanate | 3.7 | 3.0 | 3.7 | 3.5 | 0.4 | 3.5 ± 0.4 |  | 7.6 | 8.8 | 10.8 | 9.1 | 1.6 | 9.1 ± 1.6 |  | 14.0 | 18.1 | 15.8 | 16.0 | 2.1 | 16 ± 2.1 |  | 104-98-3 | CHEBI:27248 | C6H6N2O2 | HMDB00301 | InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N | C00785 | 1178 | 138.124 | OC(=O)/C=C/C1=C[NH]C=N1
[NAME] | 1,148.8 | 1,008.2 | 1,161.1 | 1,106.0 | 84.9 | 1,106.0 ± 84.9 |  | 2,194.0 | 1,858.3 | 2,448.9 | 2,167.1 | 296.2 | 2,167.1 ± 296.2 |  | 4,703.0 | 4,655.3 | 4,392.7 | 4,583.7 | 167.1 | 4,583.7 ± 167.1 |  | 72-18-4 | CHEBI:16414 | C5H11NO2 | HMDB00883 | InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N | C00183 | 6287 | 117.1463 | [NAME]
[NAME] | 4.3 | 4.2 | 4.0 | 4.2 | 0.2 | 4.2 ± 0.2 |  | 8.1 | 7.6 | 9.9 | 8.5 | 1.2 | 8.5 ± 1.2 |  | 19.6 | 19.0 | 19.9 | 19.5 | 0.5 | 19.5 ± 0.5 |  | 146-80-5 | CHEBI:18107 | C10H12N4O6 | HMDB00299 | InChIKey=UBORTCNDUKBEOP-UUOKFMHZSA-N | C01762 | 64959 | 284.2255 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[N]2C=NC3=C2NC(=O)NC3=O