#METABOLOMICS WORKBENCH andersjc_20180809_153041 DATATRACK_ID:1470 STUDY_ID:ST001034 ANALYSIS_ID:AN001695 PROJECT_ID:PR000692 VERSION 1 CREATED_ON August 14, 2018, 1:52 pm #PROJECT PR:PROJECT_TITLE PAMP-triggered changes in the exometabolome of Arabidopsis suspension cells PR:PROJECT_SUMMARY The goal of this study was to determine how the exometabolome of PR:PROJECT_SUMMARY defense-elicited Arabidopsis suspension cells inhibits virulence gene expression PR:PROJECT_SUMMARY and growth of a plant pathogenic bacterium Pseudomonas syringae. Arabidopsis T87 PR:PROJECT_SUMMARY suspension cells were treated with the pathogen-associated molecular pattern PR:PROJECT_SUMMARY elf26 or a DMSO-control treatment for six hours, then incubated in fresh media PR:PROJECT_SUMMARY for one hour. The conditioned medium (exudate) was collected from each culture PR:PROJECT_SUMMARY by centrifugation and 0.22 um filter to remove plant cells. These samples are PR:PROJECT_SUMMARY designated T=6 mock and T=6 elf26 in our experimental design. We also prepared PR:PROJECT_SUMMARY samples in the same manner from control-treated cells except without any PR:PROJECT_SUMMARY pre-treatment time prior to one hour exudate production. These samples are PR:PROJECT_SUMMARY labeled T=0 mock. A total of seven biological replicates of each treatment PR:PROJECT_SUMMARY condition were analyzed, with each replicate prepared from cells grown in PR:PROJECT_SUMMARY separate flasks. The exudates were prepared in four independent experiments PR:PROJECT_SUMMARY performed on separate days (1 biological replicate from first experiment, 2 PR:PROJECT_SUMMARY biological replicates from each of the 3 remaining experiments). Four samples of PR:PROJECT_SUMMARY the culture medium, one from each of the four independent experiments, are PR:PROJECT_SUMMARY included. PR:INSTITUTE Oregon State University PR:LAST_NAME Anderson PR:FIRST_NAME Jeff PR:ADDRESS 2082 Cordley Hall, Corvallis, OR, 97331, USA PR:EMAIL anderje2@oregonstate.edu PR:PHONE 541-737-4076 PR:FUNDING_SOURCE NSF 1557694 #STUDY ST:STUDY_TITLE PAMP-triggered changes in the exometabolome of Arabidopsis suspension cells ST:STUDY_SUMMARY The goal of this study was to determine how the exometabolome of ST:STUDY_SUMMARY defense-elicited Arabidopsis suspension cells inhibits virulence gene expression ST:STUDY_SUMMARY and growth of a plant pathogenic bacterium Pseudomonas syringae. Arabidopsis T87 ST:STUDY_SUMMARY suspension cells were treated with the pathogen-associated molecular pattern ST:STUDY_SUMMARY elf26 or a DMSO-control treatment for six hours, then incubated in fresh media ST:STUDY_SUMMARY for one hour. The conditioned medium (exudate) was collected from each culture ST:STUDY_SUMMARY by centrifugation and 0.22 um filter to remove plant cells. These samples are ST:STUDY_SUMMARY designated T=6 mock and T=6 elf26 in our experimental design. We also prepared ST:STUDY_SUMMARY samples in the same manner from control-treated cells except without any ST:STUDY_SUMMARY pre-treatment time prior to one hour exudate production. These samples are ST:STUDY_SUMMARY labeled T=0 mock. A total of seven biological replicates of each treatment ST:STUDY_SUMMARY condition were analyzed, with each replicate prepared from cells grown in ST:STUDY_SUMMARY separate flasks. The exudates were prepared in four independent experiments ST:STUDY_SUMMARY performed on separate days (1 biological replicate from first experiment, 2 ST:STUDY_SUMMARY biological replicates from each of the 3 remaining experiments). Four samples of ST:STUDY_SUMMARY the culture medium, one from each of the four independent experiments, are ST:STUDY_SUMMARY included. ST:INSTITUTE Oregon State University ST:LAST_NAME Anderson ST:FIRST_NAME Jeff ST:ADDRESS 2082 Cordley Hall ST:EMAIL anderje2@oregonstate.edu ST:PHONE 541-737-4076 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Arabidopsis thaliana SU:TAXONOMY_ID 3702 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 170731dngsa01_2.cdf treatment:T=0 Experiment=1 SUBJECT_SAMPLE_FACTORS - 170731dngsa02_2.cdf treatment:T=6 mock Experiment=1 SUBJECT_SAMPLE_FACTORS - 170731dngsa03_2.cdf treatment:T=6 elf26 Experiment=1 SUBJECT_SAMPLE_FACTORS - 170731dngsa04_2.cdf treatment:medium only Experiment=1 SUBJECT_SAMPLE_FACTORS - 170731dngsa05_2.cdf treatment:T=0 Experiment=2 SUBJECT_SAMPLE_FACTORS - 170731dngsa06_2.cdf treatment:T=0 Experiment=2 SUBJECT_SAMPLE_FACTORS - 170731dngsa07_2.cdf treatment:medium only Experiment=2 SUBJECT_SAMPLE_FACTORS - 170731dngsa08_2.cdf treatment:T=6 mock Experiment=2 SUBJECT_SAMPLE_FACTORS - 170731dngsa09_2.cdf treatment:T=6 mock Experiment=2 SUBJECT_SAMPLE_FACTORS - 170731dngsa10_2.cdf treatment:T=6 elf26 Experiment=2 SUBJECT_SAMPLE_FACTORS - 170731dngsa11_2.cdf treatment:T=6 elf26 Experiment=2 SUBJECT_SAMPLE_FACTORS - 170731dngsa12_2.cdf treatment:T=0 Experiment=3 SUBJECT_SAMPLE_FACTORS - 170731dngsa13_2.cdf treatment:T=0 Experiment=3 SUBJECT_SAMPLE_FACTORS - 170731dngsa14_2.cdf treatment:medium only Experiment=3 SUBJECT_SAMPLE_FACTORS - 170731dngsa15_2.cdf treatment:T=6 mock Experiment=3 SUBJECT_SAMPLE_FACTORS - 170731dngsa16_2.cdf treatment:T=6 mock Experiment=3 SUBJECT_SAMPLE_FACTORS - 170731dngsa17_2.cdf treatment:T=6 elf26 Experiment=3 SUBJECT_SAMPLE_FACTORS - 170731dngsa18_2.cdf treatment:T=6 elf26 Experiment=3 SUBJECT_SAMPLE_FACTORS - 170731dngsa19_2.cdf treatment:T=0 Experiment=4 SUBJECT_SAMPLE_FACTORS - 170731dngsa20_2.cdf treatment:T=0 Experiment=4 SUBJECT_SAMPLE_FACTORS - 170731dngsa21_2.cdf treatment:medium only Experiment=4 SUBJECT_SAMPLE_FACTORS - 170731dngsa22_2.cdf treatment:T=6 mock Experiment=4 SUBJECT_SAMPLE_FACTORS - 170731dngsa23_2.cdf treatment:T=6 mock Experiment=4 SUBJECT_SAMPLE_FACTORS - 170731dngsa24_2.cdf treatment:T=6 elf26 Experiment=4 SUBJECT_SAMPLE_FACTORS - 170731dngsa25_2.cdf treatment:T=6 elf26 Experiment=4 #COLLECTION CO:COLLECTION_SUMMARY Samples were 0.2 uM filtered and frozen in liquid nitrogen. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Arabidopsis T87 suspension cells were treated with the pathogen-associated TR:TREATMENT_SUMMARY molecular pattern elf26 or a DMSO-control treatment for six hours, then TR:TREATMENT_SUMMARY incubated in fresh media for one hour. The conditioned medium (exudate) was TR:TREATMENT_SUMMARY collected from each culture by centrifugation and 0.22 um filter to remove plant TR:TREATMENT_SUMMARY cells. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100 µL of each exudate sample was concentrated to dryness in a Centrivap cold SP:SAMPLEPREP_SUMMARY trap vacuum concentrator (Labconco). Sample derivatization, chromatographic SP:SAMPLEPREP_SUMMARY parameters, instrument parameters and data processing methods were as described SP:SAMPLEPREP_SUMMARY [Fiehn et al. (2008) Quality control for plant metabolomics: reporting SP:SAMPLEPREP_SUMMARY MSI-compliant studies. Plant J. 53:691–704]. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_RESULTS_FILE ST001034_AN001695_Results.txt UNITS:peak heights #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak heights MS_METABOLITE_DATA_START Samples 170731dngsa14_2.cdf 170731dngsa21_2.cdf 170731dngsa04_2.cdf 170731dngsa07_2.cdf 170731dngsa01_2.cdf 170731dngsa12_2.cdf 170731dngsa13_2.cdf 170731dngsa19_2.cdf 170731dngsa20_2.cdf 170731dngsa05_2.cdf 170731dngsa06_2.cdf 170731dngsa10_2.cdf 170731dngsa11_2.cdf 170731dngsa17_2.cdf 170731dngsa18_2.cdf 170731dngsa24_2.cdf 170731dngsa25_2.cdf 170731dngsa03_2.cdf 170731dngsa15_2.cdf 170731dngsa16_2.cdf 170731dngsa02_2.cdf 170731dngsa22_2.cdf 170731dngsa23_2.cdf 170731dngsa08_2.cdf 170731dngsa09_2.cdf Factors treatment:medium only treatment:medium only treatment:medium only treatment:medium only treatment:T=0 treatment:T=0 treatment:T=0 treatment:T=0 treatment:T=0 treatment:T=0 treatment:T=0 treatment:T=6 elf26 treatment:T=6 elf26 treatment:T=6 elf26 treatment:T=6 elf26 treatment:T=6 elf26 treatment:T=6 elf26 treatment:T=6 elf26 treatment:T=6 mock treatment:T=6 mock treatment:T=6 mock treatment:T=6 mock treatment:T=6 mock treatment:T=6 mock treatment:T=6 mock xylose 962 1488 1120 607 1247 1547 2692 1457 1294 1384 1095 4769 3196 8720 16520 3847 3253 4903 6137 11137 1636 1054 1185 1084 1090 urea 486 1148 1547 799 751 973 560 970 938 617 1026 627 448 439 683 606 523 598 689 566 1325 621 1175 917 768 threonic acid 133 85 119 52 99 202 151 130 153 259 235 134 182 171 142 269 157 224 145 151 141 131 218 215 162 threitol 302 626 509 225 1325 711 778 1114 793 779 1454 585 495 333 702 544 423 317 742 399 690 772 797 707 1211 tagatose 193 129 123 107 114 150 143 128 120 165 188 229 162 172 339 223 264 185 152 192 113 161 198 139 133 sulfuric acid 88 134 206 73 101 98 55 128 128 160 237 99 58 63 97 67 74 135 68 50 85 186 166 117 122 sucrose 1773569 1523770 1491102 1714833 1794427 498067 1838779 2883456 2615414 2876505 2271240 1520296 1514156 1382005 1242804 2017638 1929108 671441 647850 1232353 1098944 2819922 2197270 2606427 2680560 succinic acid 229 352 394 258 538 287 341 1049 702 1531 1222 1258 781 327 272 972 1287 318 672 408 715 1060 3103 1204 665 stearic acid 20877 42081 59934 22779 31662 36502 31878 56482 44145 32239 52178 29950 26157 20237 34599 40611 34096 27052 26877 18363 46996 57602 50390 44211 40705 shikimic acid 303 447 538 306 240 650 426 1320 990 671 377 742 604 402 376 543 572 449 673 372 707 1011 1569 739 816 salicylaldehyde 307 646 288 675 447 1013 720 710 1115 479 1306 822 354 451 538 563 441 898 699 460 703 1380 1629 908 782 ribose 249 690 526 252 394 760 648 1049 493 752 1194 1175 800 573 840 1128 842 732 1865 1393 532 1665 2299 1587 1276 raffinose 2694 3725 3200 2649 12269 19675 25940 8809 4585 1410 20424 28564 18786 30900 40388 25377 19148 9191 22422 27098 7839 12533 13347 7870 9166 pyruvic acid 258 364 328 338 484 199 253 2662 1623 3120 3250 2962 2659 415 152 2793 1769 747 2956 1271 1574 2744 4384 4833 3097 propane-1,3-diol NIST 1176 1854 1601 970 1407 1673 933 2840 2561 1811 1807 1319 1191 507 1319 1637 1441 1176 1446 978 925 3615 2806 959 2303 phosphate 37420 83059 98406 49843 627 454 287 929 432 460 963 345 765 6299 10072 256 319 37837 448 545 39560 728 1162 720 693 phenylethylamine 196 559 455 185 510 592 430 715 599 781 888 513 338 379 394 499 422 338 596 240 375 379 717 582 521 pentitol 143 138 136 110 167 214 129 274 210 338 259 232 218 110 100 186 99 80 187 127 191 233 333 218 201 pelargonic acid 1298 2505 2311 1644 1423 3887 2919 3949 2523 3084 3770 2504 2090 2345 2442 2092 2873 1653 1996 1548 1430 3960 5140 2540 2904 palmitic acid 6444 12686 15297 9214 10670 14157 12593 16445 12281 11339 15316 12201 7999 6775 13830 12376 10169 8438 8469 7361 16565 16533 16508 15689 14123 oxoproline 223 527 1029 521 5937 2107 2218 5739 6448 3330 7899 1564 1889 1861 1132 1386 1246 15376 25554 13423 15534 5594 5464 4417 7658 oxalic acid 284 455 276 232 163 192 265 360 342 494 669 194 141 224 203 210 237 168 242 158 283 390 315 219 254 oleic acid 133 200 242 175 187 172 125 226 147 244 245 214 130 99 208 149 176 155 116 161 263 264 195 181 121 nicotinic acid 156 499 444 317 149 3805 4810 5865 9602 636 851 7766 5366 9355 6601 2367 5166 5318 5314 3851 13602 11491 19467 12553 17894 myristic acid 274 618 722 502 661 694 540 734 554 446 743 490 387 244 402 526 379 424 418 302 662 871 723 725 551 myo-inositol 134 179 240 160 57430 17980 23769 79478 45311 72340 70323 109335 70070 67602 87567 72305 25945 46345 115202 148924 65076 78485 64151 69683 61827 malic acid 68 215 199 115 317 265 219 640 719 691 752 2393 1942 269 220 1657 1616 841 2427 841 1499 1922 3555 2235 1252 lyxose 331 800 490 304 535 769 1381 1169 937 460 668 2895 2380 2048 3842 2577 1981 2628 3132 3019 984 856 1353 772 807 levoglucosan 614 1113 1156 395 555 1207 920 2735 1391 1157 1199 1121 1268 729 1081 1633 865 887 1432 880 1042 2052 2432 1021 1343 lauric acid 860 1592 1519 824 935 1265 808 1786 1065 1041 1853 822 907 1958 717 970 677 1367 944 998 857 1529 1967 1055 1002 lactic acid 721 861 1033 1010 1301 1232 823 5772 5073 6333 1574 923 962 1404 1361 1313 554 759 863 527 473 2140 2497 1209 2164 ketohexose 193 129 123 107 114 150 143 128 120 108 145 229 162 275 492 223 128 185 152 246 113 161 198 139 133 inulotriose 1506 2679 2176 1480 1334 1767 1637 2082 1511 2465 1786 1949 1557 1018 1476 2194 1504 838 1226 1142 1964 3073 3513 926 2128 hydroxylamine 229432 366581 371383 230982 213682 235155 220042 415334 309032 395896 429071 271744 220512 154560 196740 247011 207187 212903 200906 117874 206770 388219 421255 277920 328511 hydroxycarbamate NIST 839 1040 987 855 795 1050 921 1527 1429 1358 2480 1177 591 863 984 788 1616 939 742 620 1390 2208 2138 1408 1283 hexadecane 1208 5035 1917 889 2717 978 1012 2142 2880 2141 2031 2353 1145 906 867 1303 1544 1015 2592 527 1114 2409 4188 1854 4294 heptadecanoic acid 372 1133 1177 630 433 834 818 1040 1008 833 1268 971 603 554 567 739 691 885 694 455 592 1309 1252 962 1193 glycolic acid 1427 1332 1617 1510 1469 1129 1042 1828 1428 1576 1697 1632 1440 1380 1407 1169 669 1484 1259 984 1454 2413 1813 1781 1869 glycine 158 265 231 156 126 201 361 280 255 280 340 268 116 144 159 171 181 260 233 101 248 266 691 245 184 glycerol-3-galactoside 133 357 245 254 1550 1134 760 2852 2243 4758 4780 1290 1217 457 401 1060 643 656 2101 1503 1146 2356 2456 2402 2077 glycerol 4976 11532 3725 7165 1738516 1314617 1410324 1106813 1806897 986779 1119675 617945 1031129 1852182 1833469 478139 652234 1970321 1674005 1798057 2395786 1008248 1310806 1471660 1369180 glyceric acid 692 760 528 1355 2511 956 933 1153 1369 2631 3297 1440 1534 1362 1450 841 984 1634 1381 1348 2078 1134 1640 1769 2531 glucose-1-phosphate 1990 2450 2252 1647 1876 7694 5691 11929 7615 4234 3684 6990 5765 4024 6067 6455 4870 3426 6454 5237 5376 10182 13694 5492 8960 glucose 642 1680 1658 784 853 4048 7228 1862 1140 1597 1459 15217 7668 14893 56714 11453 6928 7152 6333 3818 2494 2480 1902 1653 1551 gluconic acid lactone 428 398 417 356 547 2201 1543 2659 1865 959 856 1603 1369 73541 99211 1554 2127 812 1757 3029 1371 2257 3398 1305 1976 gluconic acid 101 171 290 181 144 240 280 223 144 308 422 452 225 228 693 342 437 351 270 404 311 196 232 315 126 galactinol 1070 2881 2533 1678 3168 2388 1044 6281 4576 8886 7844 3672 2985 1288 1805 3465 3893 2169 3787 3046 3344 7420 9842 6025 6602 fumaric acid 151 204 251 210 574 207 204 830 680 1160 1285 1401 1277 235 298 964 1473 388 881 713 743 1383 2336 1138 889 fucose 84 182 131 107 172 129 195 299 210 228 483 210 261 365 416 280 291 412 80 210 138 611 260 197 134 fructose 42647 36526 41344 75605 979322 3206851 1830104 452206 219988 458916 345732 2721529 2287933 1511267 1478493 2463352 2563750 2316589 2545990 1940858 1182180 744813 871556 733105 473779 ethanolamine 509 722 1103 784 826430 308555 269065 601142 588463 792836 1273719 312211 485552 244788 157586 285971 223394 318812 301570 311514 567941 478051 621431 406392 642807 erythrose 449 498 608 339 353 309 264 495 430 472 516 406 433 451 508 367 368 399 451 323 445 416 553 477 445 dihydroxyacetone 266 804 585 444 3740 610 719 1552 656 898 2367 352 1074 939 407 912 573 1387 849 833 1716 1327 530 493 1319 citric acid 126 207 136 67 3351 1287 1418 5139 4655 5386 6245 2071 2212 1459 1251 2065 1707 3018 10706 5764 5781 4447 3874 4991 4612 capric acid 152 260 317 244 199 266 291 582 440 502 602 332 182 212 230 375 288 270 216 176 199 440 325 352 349 butyrolactam NIST 150 244 273 145 601 500 320 1384 1133 2857 1671 947 585 986 671 765 563 1854 12738 9830 3859 2124 4009 3819 1591 beta-gentiobiose 1554 3138 3002 1828 2308 2064 1964 4391 3022 5194 4017 3610 1933 1495 1994 2492 2145 1712 2451 1683 2551 3166 4719 2762 2845 beta-alanine 7116 17976 17491 9596 11120 14345 12193 22342 18362 19700 26319 13883 11334 9215 12002 14364 12167 12764 11774 7343 15618 21965 23949 16669 16517 benzoic acid 1887 3372 2601 1984 1618 2237 2219 4191 3416 3310 3243 2400 1996 1528 2283 2337 1974 2196 2237 1082 2755 3603 4531 3039 3022 alanine 737 828 690 634 1840 1585 887 2416 1888 1683 7869 2359 1386 4327 2481 2256 3436 19077 600 1590 1534 2428 3206 1639 1944 6-deoxyglucose 260 567 822 300 1638 1406 427 1883 2556 3640 4777 1999 1896 1991 1778 2067 1451 1331 1712 1624 643 3178 4191 2417 2109 4-hydroxybutyric acid 3097 3251 2942 2559 2576 4003 3407 4436 5709 9230 7528 7394 2766 5552 5795 5649 5951 3952 4807 3451 4972 10252 13599 8846 5548 4-aminobutyric acid 55 191 136 84 1175 438 499 2438 2510 6419 2771 2261 1450 2924 1794 1215 1077 5967 59123 30764 15167 6309 6927 13018 5097 3-hydroxypropionic acid 814 1088 1270 600 1050 1588 1024 1969 1830 1735 2098 1200 1206 823 1213 1650 1292 1062 1277 808 1393 2322 2907 1388 1787 3-aminoisobutyric acid 691 1565 1631 905 946 258 655 1951 1571 1130 1670 1142 621 231 290 1132 1033 1048 899 635 1226 2007 2102 978 1408 2-deoxyerythritol 428 717 428 529 14572 7509 6446 2675 2120 1524 6860 568 1361 1292 2635 876 527 1321 2604 1526 1572 1271 719 915 2438 1-methylgalactose NIST 145 917 3425 165 5492 2836 2946 4092 576 1138 4183 4036 4846 296750 389109 6224 3210 22255 4013 5742 4281 1991 2105 807 2404 1-kestose 2133 4098 3713 2102 13006 18510 23615 6309 3894 12259 17881 24204 14954 28540 36490 20972 11980 8409 20822 25988 6984 11978 10707 5424 10486 1-deoxyerythritol 302 717 394 309 1993 9453 1812 1010 673 901 3111 490 825 525 815 477 580 748 560 2043 2418 688 915 522 685 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z BB id PubChem ID KEGG ID InChI Key xylose 543267 103 169 135191 C00181 SRBFZHDQGSBBOR-IOVATXLUSA-N urea 326574 189 3256 1176 C00086 XSQUKJJJFZCRTK-UHFFFAOYSA-N threonic acid 497572 292 172 5460407 C01620 JPIJQSOTBSSVTP-STHAYSLISA-N threitol 467595 217 770 169019 C16884 UNXHWFMMPAWVPI-QWWZWVQMSA-N tagatose 629499 307 124110 439312 C00795 LKDRXBCSQODPBY-OEXCPVAWSA-N sulfuric acid 282411 227 12266 1118 C00059 QAOWNCQODCNURD-UHFFFAOYSA-N sucrose 916229 271 34176 5988 C00089 CZMRCDWAGMRECN-UGDNZRGBSA-N succinic acid 370737 247 34190 1110 C00042 KDYFGRWQOYBRFD-UHFFFAOYSA-N stearic acid 787622 117 13 5281 C01530 QIQXTHQIDYTFRH-UHFFFAOYSA-N shikimic acid 611100 204 286 8742 C00493 JXOHGGNKMLTUBP-HSUXUTPPSA-N salicylaldehyde 406586 193 31381 6998 C06202 SMQUZDBALVYZAC-UHFFFAOYSA-N ribose 553135 217 1662 5779 C00121 HMFHBZSHGGEWLO-SOOFDHNKSA-N raffinose 1120886 361 3190 439242 C00492 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N pyruvic acid 213805 174 5864 1060 C00022 LCTONWCANYUPML-UHFFFAOYSA-N propane-1,3-diol NIST 214380 177 282 10442 C02457 YPFDHNVEDLHUCE-UHFFFAOYSA-N phosphate 345365 314 4 1004 C00009 NBIIXXVUZAFLBC-UHFFFAOYSA-N phenylethylamine 510327 174 2005 1001 C05332 BHHGXPLMPWCGHP-UHFFFAOYSA-N pentitol 563801 307 3469 827 D00061 HEBKCHPVOIAQTA-UHFFFAOYSA-N pelargonic acid 399229 117 50 8158 C01601 FBUKVWPVBMHYJY-UHFFFAOYSA-N palmitic acid 713809 313 11 985 C00249 IPCSVZSSVZVIGE-UHFFFAOYSA-N oxoproline 485935 156 10 7405 C01879 ODHCTXKNWHHXJC-VKHMYHEASA-N oxalic acid 260513 190 4923 971 C00209 MUBZPKHOEPUJKR-UHFFFAOYSA-N oleic acid 779120 339 43 445639 C00712 ZQPPMHVWECSIRJ-KTKRTIGZSA-N nicotinic acid 353934 180 4939 938 C00253 PVNIIMVLHYAWGP-UHFFFAOYSA-N myristic acid 634414 285 127 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N myo-inositol 730022 305 1741 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N malic acid 463180 233 1391 525 C00711 BJEPYKJPYRNKOW-UHFFFAOYSA-N lyxose 541086 217 85112 439240 C00476 SRBFZHDQGSBBOR-AGQMPKSLSA-N levoglucosan 569637 204 3169 2724705 TWNIBLMWSKIRAT-VFUOTHLCSA-N lauric acid 547906 117 49 3893 C02679 POULHZVOKOAJMA-UHFFFAOYSA-N lactic acid 217657 191 80 612 C01432 JVTAAEKCZFNVCJ-UHFFFAOYSA-N ketohexose 627414 307 16813 439312 C00795 BJHIKXHVCXFQLS-PUFIMZNGSA-N inulotriose 1131821 361 14686 22833608 C01355 AIHDCSAXVMAMJH-GFBKWZILSA-N hydroxylamine 255241 146 139 787 C00192 AVXURJPOCDRRFD-UHFFFAOYSA-N hydroxycarbamate NIST 325318 278 130396 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M hexadecane 525964 85 120765 11006 DCAYPVUWAIABOU-UHFFFAOYSA-N heptadecanoic acid 751309 117 727 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N glycolic acid 227215 177 34086 757 C00160 AEMRFAOFKBGASW-UHFFFAOYSA-N glycine 368707 248 6 750 C00037 DHMQDGOQFOQNFH-UHFFFAOYSA-N glycerol-3-galactoside 805227 204 1693 16048618 C05401 NHJUPBDCSOGIKX-NTXXKDEISA-N glycerol 344428 205 102844 753 C00116 PEDCQBHIVMGVHV-UHFFFAOYSA-N glyceric acid 377495 189 48 439194 C00258 RBNPOMFGQQGHHO-UWTATZPHSA-N glucose-1-phosphate 594647 217 3167 65533 C00103 HXXFSFRBOHSIMQ-VFUOTHLCSA-N glucose 678811 217 17290 gluconic acid lactone 645815 220 3502 7027 C00198 PHOQVHQSTUBQQK-SQOUGZDYSA-N gluconic acid 693148 333 7501 6857417 C00800 RGHNJXZEOKUKBD-QTBDOELSSA-N galactinol 1017580 204 1975 11727586 C01235 VCWMRQDBPZKXKG-ZNVDUFQESA-N fumaric acid 390016 245 14755 444972 C00122 VZCYOOQTPOCHFL-OWOJBTEDSA-N fucose 578299 160 3009 439650 C02095 SHZGCJCMOBCMKK-FPRJBGLDSA-N fructose 639442 307 21 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N ethanolamine 343800 174 45341 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N erythrose 443306 205 102661 439574 C01796 FMAORJIQYMIRHF-HERZVMAMSA-N dihydroxyacetone 332120 89 22000 670 C00184 RXKJFZQQPQGTFL-UHFFFAOYSA-N citric acid 617342 273 288 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N capric acid 452386 229 50422 2969 C01571 GHVNFZFCNZKVNT-UHFFFAOYSA-N butyrolactam NIST 277199 142 2047 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N beta-gentiobiose 973116 204 100955 441422 C08240 DLRVVLDZNNYCBX-LIZSDCNHSA-N beta-alanine 435564 248 148 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N benzoic acid 339067 179 36 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N alanine 240378 116 18223 5950 C00041 QNAYBMKLOCPYGJ-REOHCLBHSA-N 6-deoxyglucose 573663 117 85102 441480 C08352 SHZGCJCMOBCMKK-DVKNGEFBSA-N 4-hydroxybutyric acid 325027 233 85123 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 4-aminobutyric acid 488730 304 1842 119 C00334 BTCSSZJGUNDROE-UHFFFAOYSA-N 3-hydroxypropionic acid 269265 177 1977 68152 C01013 ALRHLSYJTWAHJZ-UHFFFAOYSA-N 3-aminoisobutyric acid 452655 248 12265 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 2-deoxyerythritol 354388 117 34100 18302 ARXKVVRQIIOZGF-UHFFFAOYSA-N 1-methylgalactose NIST 664807 204 477 2108 HOVAGTYPODGVJG-UHFFFAOYSA-N 1-kestose 1123027 361 14692 440080 C03661 VAWYEUIPHLMNNF-OESPXIITSA-N 1-deoxyerythritol 357129 117 17781 20497 YAXKTBLXMTYWDQ-UHFFFAOYSA-N METABOLITES_END #END