#METABOLOMICS WORKBENCH flyzyn_20170115_163458 DATATRACK_ID:821 STUDY_ID:ST000568 ANALYSIS_ID:AN000873 PROJECT_ID:PR000416 VERSION 1 CREATED_ON March 7, 2017, 10:38 pm #PROJECT PR:PROJECT_TITLE Metabolomic study on a schizophrenia and type 2 diabetes susceptibility gene PR:PROJECT_TITLE Nos1AP-rs12742393 PR:PROJECT_SUMMARY comprehensive serum metabolomic analysis in healthy subjects with different PR:PROJECT_SUMMARY genotypes of rs12742393 (n=49 for AA, AC, and CC, respectively) using gas PR:PROJECT_SUMMARY chromatography–time-of-flight mass spectrometry and ultra-performance liquid PR:PROJECT_SUMMARY chromatography quadruple time-of-flight mass spectrometry. PR:INSTITUTE Shanghai Jiao Tong University Affiliated Sixth People’s Hospital PR:LAST_NAME Zhang PR:FIRST_NAME Yinan PR:ADDRESS 600 Yishan Road PR:EMAIL zhyn@sjtu.edu.cn PR:PHONE 18616691438 #STUDY ST:STUDY_TITLE Metabolomic study on a schizophrenia and type 2 diabetes susceptibility gene ST:STUDY_SUMMARY a comprehensive serum metabolomic analysis in healthy subjects with different ST:STUDY_SUMMARY genotypes of rs12742393 (n=49 for AA, AC, and CC, respectively) using gas ST:STUDY_SUMMARY chromatography–time-of-flight mass spectrometry and ultra-performance liquid ST:STUDY_SUMMARY chromatography quadruple time-of-flight mass spectrometry. ST:INSTITUTE Shanghai Jiao Tong University Affiliated Sixth People’s Hospital ST:LAST_NAME Zhang ST:FIRST_NAME Yinan ST:ADDRESS 600 Yishan Road ST:EMAIL zhyn@sjtu.edu.cn ST:PHONE 86-21-24056374 ST:STUDY_COMMENTS NOS1AP variant rs12742394 #SUBJECT SU:SUBJECT_TYPE serum SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - X231_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X232_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X233_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X234_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X235_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X236_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X237_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X238_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X239_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X240_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X241_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X242_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X243_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X244_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X245_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X246_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X247_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X248_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X249_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X250_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X251_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X252_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X253_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X254_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X255_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X256_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X257_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X258_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X259_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X260_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X261_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X262_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X263_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X264_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X265_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X266_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X267_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X268_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X269_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X270_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X271_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X272_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X273_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X274_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X275_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X276_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X277_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X278_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X279_1 Genotype:AA SUBJECT_SAMPLE_FACTORS - X280_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X281_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X282_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X283_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X284_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X285_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X286_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X287_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X288_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X289_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X290_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X291_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X292_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X293_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X294_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X295_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X296_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X297_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X298_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X299_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X300_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X301_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X302_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X303_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X304_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X305_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X306_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X307_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X308_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X309_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X310_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X311_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X312_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X313_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X314_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X315_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X316_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X317_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X318_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X319_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X320_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X321_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X322_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X323_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X324_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X325_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X326_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X327_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X328_1 Genotype:AC SUBJECT_SAMPLE_FACTORS - X182_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X183_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X184_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X185_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X186_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X187_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X188_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X189_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X190_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X191_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X192_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X193_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X194_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X195_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X196_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X197_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X198_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X199_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X200_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X201_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X202_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X203_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X204_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X205_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X206_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X207_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X208_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X209_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X210_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X211_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X212_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X213_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X214_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X215_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X216_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X217_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X218_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X219_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X220_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X221_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X222_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X223_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X224_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X225_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X226_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X227_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X228_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X229_1 Genotype:CC SUBJECT_SAMPLE_FACTORS - X230_1 Genotype:CC #COLLECTION CO:COLLECTION_SUMMARY A total of 147 healthy subjects with normal glucose tolerance were included in CO:COLLECTION_SUMMARY this study, including 49 subjects of CC homozygotes, 49 subjects of AC CO:COLLECTION_SUMMARY heterozygotes, and 49 subjects of AA homozygotes. All subjects included in this CO:COLLECTION_SUMMARY study for the metabolomic analysis were matched for age, sex, body mass index CO:COLLECTION_SUMMARY (BMI). Serum samples were collected after 8h fasting and stored at −80 °C CO:COLLECTION_SUMMARY until analysis. Pooled quality control (QC) samples were prepared by mixing all CO:COLLECTION_SUMMARY serum samples from every participant (20 μL each) and then analyzed. #TREATMENT TR:TREATMENT_SUMMARY Serum samples were collected after 8h fasting and stored at −80 °C until TR:TREATMENT_SUMMARY analysis. Pooled quality control (QC) samples were prepared by mixing all serum TR:TREATMENT_SUMMARY samples from every participant (20 μL each) and then analyzed. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation and analysis by GC-TOFMS: Samples were derivatized and SP:SAMPLEPREP_SUMMARY subsequently analyzed by GC-TOFMS following our previously published protocols SP:SAMPLEPREP_SUMMARY with minor modifications (Qiu, Cai, Su, Chen, Zheng, Xu, Ni et al. 2009). SP:SAMPLEPREP_SUMMARY Briefly, a 100 μL aliquot of serum sample was extracted with 300 μL of SP:SAMPLEPREP_SUMMARY methanol: chloroform (3:1) and vortexed for 30 s. After keeping the extract for SP:SAMPLEPREP_SUMMARY 10 min at -20 °C, the samples were centrifuged at 12,000 rpm for 10 min. An SP:SAMPLEPREP_SUMMARY aliquot of the 300 μL supernatant was transferred to a glass sampling vial, and SP:SAMPLEPREP_SUMMARY was spiked with one internal standards (10 μL L-4-chlorophenylalanine in water, SP:SAMPLEPREP_SUMMARY 0.3 mg/mL) to vacuum dry at room temperature. The residue was derivatized using SP:SAMPLEPREP_SUMMARY a two-step procedure. First, 80 μL methoxyamine (15 mg/mL in pyridine,) was SP:SAMPLEPREP_SUMMARY added to the vial and kept at 30 °C for 90 min, second, 80 μL BSTFA (1%TMCS) SP:SAMPLEPREP_SUMMARY was added and kept at 70°C for 60 min. Each 1 μL aliquot of the derivatized SP:SAMPLEPREP_SUMMARY solution was injected in spitless mode into an Agilent 6890N GC coupled with a SP:SAMPLEPREP_SUMMARY Pegasus HT TOFMS (Leco Corp., St. Joseph, MI, USA). The samples were run in the SP:SAMPLEPREP_SUMMARY order of AA-AC-CC, alternately, to minimize systematic analytical deviations. SP:SAMPLEPREP_SUMMARY One QC sample and one blank vial were run after each 10 test serum samples. SP:SAMPLEPREP_SUMMARY Separation was achieved on a DB-5MS capillary column (30 m × 250 µm I.D., SP:SAMPLEPREP_SUMMARY 0.25-µm film thickness; (5%-phenyl)-methylpolysiloxane bonded and cross linked; SP:SAMPLEPREP_SUMMARY Agilent J&W Scientific, Folsom, CA, USA) with helium as the carrier gas at a SP:SAMPLEPREP_SUMMARY constant flow rate of 1.0 mL/min. The temperature of injection, transfer SP:SAMPLEPREP_SUMMARY interface, and ion source was set to 270 °C, 270 °C, and 220 °C, SP:SAMPLEPREP_SUMMARY respectively. The GC temperature programming was set to 2 min isothermal heating SP:SAMPLEPREP_SUMMARY at 80 °C, followed by 10 °C/min oven temperature ramps to 180 °C, 6 °C/min SP:SAMPLEPREP_SUMMARY to 230 °C, and 40 °C/min to 295 °C, and a final 8 min maintenance at 295 °C. SP:SAMPLEPREP_SUMMARY Electron impact ionization (70 eV) at full scan mode (m/z 30-600) was used, with SP:SAMPLEPREP_SUMMARY an acquisition rate of 20 spectra/sec in the TOFMS setting. Sample preparation SP:SAMPLEPREP_SUMMARY and analysis by UPLC-QTOFMS: Sample preparation and analysis with UPLC-QTOF-MS SP:SAMPLEPREP_SUMMARY was performed according to our published report with minor modifications (Qiu, SP:SAMPLEPREP_SUMMARY Cai, Su, Chen, Zheng, Xu, Ni et al. 2009). An aliquot of 40 μL serum was spiked SP:SAMPLEPREP_SUMMARY with 20 μL of internal standard (L-4-chlorophenylalanine in water, 30 μg/mL), SP:SAMPLEPREP_SUMMARY and extracted with 500 μL of acetonitrile and methanol (9:1) respectively. SP:SAMPLEPREP_SUMMARY After vortexing for 2 min, the mixture was kept at -20°C for 10 min, and then SP:SAMPLEPREP_SUMMARY centrifuged at 12,000 rpm for 20 min. The supernatant was transferred into the SP:SAMPLEPREP_SUMMARY sampling vial pending UPLC-QTOFMS (Waters Corp., Milford, MA, USA) analysis. All SP:SAMPLEPREP_SUMMARY the samples were kept at 4°C before injection. An aliquot of 5 µL filtrate was SP:SAMPLEPREP_SUMMARY injected at an order of AA-AC-CC, alternately, into a 100 mm×2.1mm, 1.7μm BEH SP:SAMPLEPREP_SUMMARY C18 column (Waters Corp., Milford, MA, USA) held at 40°C using an UPLC system SP:SAMPLEPREP_SUMMARY (Waters Corp., Milford, MA, USA). One QC sample and one blank vial were run SP:SAMPLEPREP_SUMMARY after each 10 serum samples. The column was eluted with a linear gradient of SP:SAMPLEPREP_SUMMARY 1-20% B over 0-1 min, 20-70% B over 1-3 min, 70-85% B over 3-8 min, 85-100% B SP:SAMPLEPREP_SUMMARY over 8-9 min, the fluent was held at 100% B for 1 min. For electrospray positive SP:SAMPLEPREP_SUMMARY ion mode (ES+) analysis, mobile phase was water with 0.1% formic acid, B was SP:SAMPLEPREP_SUMMARY acetonitrile with 0.1% formic acid, while A with water and B with acetonitrile SP:SAMPLEPREP_SUMMARY for negative ion mode (ES-) analysis. The flow rate was 0.4 mL/min. All the SP:SAMPLEPREP_SUMMARY samples were kept at 4 °C during the analysis. The mass spectrometric data were SP:SAMPLEPREP_SUMMARY collected using a Waters Q-TOF Premier (Waters Corp., Milford, MA, USA) equipped SP:SAMPLEPREP_SUMMARY with an electrospray source operating in either ES+ or ES-. The source SP:SAMPLEPREP_SUMMARY temperature was set at 120°C with a cone gas flow of 50 L/h, a desolvation gas SP:SAMPLEPREP_SUMMARY temperature of 350°C with a desolvation gas flow of 650 L/h. In the case of SP:SAMPLEPREP_SUMMARY positive and negative ion mode, the capillary voltage was set to 3.2 kV and 3 SP:SAMPLEPREP_SUMMARY kV, and the cone voltage of 35 V and 50 V, respectively. Centroid data were SP:SAMPLEPREP_SUMMARY collected from 50 to 1000 m/z with a scan time of 0.3 s and interscan delay of SP:SAMPLEPREP_SUMMARY 0.02 s over a 9.5 min analysis time. MassLynx software (Waters Corp., Milford, SP:SAMPLEPREP_SUMMARY MA, USA) was used for system controlling and data acquisition. Leucine SP:SAMPLEPREP_SUMMARY enkephalin was used as the lock mass (m/z 556.2771 in ES+ and 554.2615 in ES-) SP:SAMPLEPREP_SUMMARY at a concentration of 100 ng/mL and a flow rate of 0.02 mL/min for all analyses. SP:SAMPLEPREP_SUMMARY The samples were run in the order of AA-AC-CC, alternately, to minimize SP:SAMPLEPREP_SUMMARY systematic analytical deviations. One QC sample and one blank vial were run SP:SAMPLEPREP_SUMMARY after each ten serum test samples. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME DB-5MS capillary column #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent MS:INSTRUMENT_TYPE GC x GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples X182_1 X183_1 X184_1 X185_1 X186_1 X187_1 X188_1 X189_1 X190_1 X191_1 X192_1 X193_1 X194_1 X195_1 X196_1 X197_1 X198_1 X199_1 X200_1 X201_1 X202_1 X203_1 X204_1 X205_1 X206_1 X207_1 X208_1 X209_1 X210_1 X211_1 X212_1 X213_1 X214_1 X215_1 X216_1 X217_1 X218_1 X219_1 X220_1 X221_1 X222_1 X223_1 X224_1 X225_1 X226_1 X227_1 X228_1 X229_1 X230_1 X231_1 X232_1 X233_1 X234_1 X235_1 X236_1 X237_1 X238_1 X239_1 X240_1 X241_1 X242_1 X243_1 X244_1 X245_1 X246_1 X247_1 X248_1 X249_1 X250_1 X251_1 X252_1 X253_1 X254_1 X255_1 X256_1 X257_1 X258_1 X259_1 X260_1 X261_1 X262_1 X263_1 X264_1 X265_1 X266_1 X267_1 X268_1 X269_1 X270_1 X271_1 X272_1 X273_1 X274_1 X275_1 X276_1 X277_1 X278_1 X279_1 X280_1 X281_1 X282_1 X283_1 X284_1 X285_1 X286_1 X287_1 X288_1 X289_1 X290_1 X291_1 X292_1 X293_1 X294_1 X295_1 X296_1 X297_1 X298_1 X299_1 X300_1 X301_1 X302_1 X303_1 X304_1 X305_1 X306_1 X307_1 X308_1 X309_1 X310_1 X311_1 X312_1 X313_1 X314_1 X315_1 X316_1 X317_1 X318_1 X319_1 X320_1 X321_1 X322_1 X323_1 X324_1 X325_1 X326_1 X327_1 X328_1 Factors Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:CC Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AA Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC Genotype:AC (E)-Elaidic acid,C18:1,n9 567096 185863 673257 57678 238880 154616 131294 112120 175166 438748 766309 333445 316680 81185 142310 595927 719707 127998 188917 242346 438152 323560 373092 689020 359846 479333 256239 293828 211304 137676 354439 88502 582339 1139970 92779 378943 391015 660691 284215 206655 230500 367752 901896 690108 74305 261629 678738 413752 81281 76808 977328 201583 240803 703336 44271 163172 671047 302678 98667 1054175 861881 707396 423716 733749 264081 322514 225519 963393 537909 990344 2566649 256460 363884 469438 309923 57854 162572 33281 159671 1217993 408946 384575 1295195 363539 287908 221236 161415 308275 203742 26334 135228 330742 255467 393569 279447 154838 102062 833075 517125 137509 363362 831735 255959 661397 317540 100787 285532 120489 408616 238932 344472 324382 85320 725382 550735 594554 574596 677343 266233 427526 309459 364779 129807 198203 116557 157480 302569 255411 360575 169635 134424 244822 342623 179615 184301 705617 493365 103010 388097 202756 295907 766648 1,2-Benzenedicarboxylic acid 95088 601133 223836 301661 341438 268473 563176 379232 337675 256838 454234 430730 267034 205275 227875 471949 187698 260271 264420 58677 243373 384089 167563 661644 86263 347872 120379 23862 218197 254894 34703 603301 440172 249665 318686 290545 208010 571849 225630 58362 214466 600652 193281 199749 278352 210886 626826 487725 200724 1,4-Benzenedicarboxylic acid 326898 205336 192507 186970 184948 172207 183186 181293 160694 153519 238212 163275 160583 150997 152315 69083 136686 157732 142160 135938 185936 128434 122278 125834 120719 112933 108584 121462 50732 101864 136870 94090 93705 93907 49788 49604 80391 71760 89694 74434 71336 70054 62552 32890 54949 223267 196360 191817 278884 197572 167963 175310 163227 163597 160429 168043 153282 160330 218208 150753 137020 139095 144574 139063 131430 131809 33939 119200 165927 60841 115204 106103 56263 98128 101900 91897 93547 125450 90404 89996 77626 77150 75867 48247 69676 33617 70674 47150 37268 66091 59125 54370 206959 192621 183863 207632 181764 174387 272594 161023 156895 152842 159360 150402 162437 161198 151682 144147 192928 142732 128900 128466 127155 130902 122501 129853 113451 110893 195933 106578 58979 96066 94112 94950 86972 100603 13951 83628 111992 84939 76081 74863 64113 66878 64364 65971 36439 59933 78119 59710 56245 1,5-Anhydro-d-sorbitol 5614208 8294181 5988373 9212580 2766571 7685384 708954 4526636 4831527 4369074 7096105 4431736 8713664 11760354 6220502 4609493 4889430 8024120 17255041 6379412 4992378 3166781 3307946 7980990 6483629 3179472 3225751 5703647 7462634 3064800 3224433 2179873 2463437 7037385 4000493 7502298 5170296 6521869 8386300 7097800 8797491 5581891 1924644 5163643 4942443 4630391 3566552 2062446 2769658 2022385 5621641 5513757 5609768 9532362 5586484 8000565 3298268 11984471 8867935 7888093 6098094 5172202 5531781 5100889 4413029 8016899 4300934 12130669 9073199 12715842 5298713 2634403 2355519 7185101 2419426 4492078 6621957 2245846 4679942 4554595 4928643 3770965 5342758 7334995 6299852 3432752 6370010 3356932 7821887 2780262 3725187 3646334 6480761 8582567 8088442 6170699 5408775 3905174 8188452 9130873 5083417 8950131 6210281 4981836 5666228 6256133 6685576 5690691 8223665 8388896 9840276 2076705 3752209 5835487 10598301 11855229 7201842 11120965 6506297 7886607 9356738 6837753 6237390 607839 2446286 2816963 970543 2918103 3145343 7222731 2746505 5758643 8697280 3919433 4727381 3657458 4132437 7407394 6719259 2662625 10195464 5873482 5030218 5284203 6579648 2006236 5947410 1-Stearoyl-rac-glycerol 10284 60588 33283 21447 18274 25386 10701 18118 42227 8519.1 41699 12794 35766 30346 26723 62922 28449 26982 21364 27851 48023 22278 22043 16279 22207 41639 17730 161278 14270 15421 25069 23595 26562 21123 56596 12287 24744 29647 25194 23913 26960 27642 17825 7754.2 38802 16837 15973 19258 19833 28298 20843 38724 36058 35697 24630 22094 13962 27792 7850.1 19924 38435 34147 41557 29412 29828 27200 27122 17155 23531 16306 34560 17704 19642 4900.6 49595 26242 16969 69243 29690 9437.4 17568 11584 19820 40834 16376 40869 32444 25264 12407 21011 22493 23456 28848 19953 30518 216820 22901 72775 42009 34329 16300 29563 15892 19990 26361 19987 32711 14828 28807 20265 26124 21253 16151 27960 13888 19141 20358 5488.2 37462 19049 17469 33861 17991 12466 14218 14385 23847 42661 33142 36420 51275 14218 23636 17374 2,3-Dihydroxybutanoic acid 96467 25959 103886 68674 150149 111467 18827 111729 87016 32896 156444 251216 195889 150446 184611 182333 123430 201820 103448 93465 126967 80826 96239 91481 150188 95835 179058 64967 153138 19627 50408 110776 106270 137276 85705 111215 162390 92095 123727 97369 85613 54092 64896 22200 67043 120076 94696 94866 136560 46046 100246 137343 127460 110521 101544 51733 77298 156736 105677 121195 178944 177770 98090 62781 69624 89003 167839 98189 138515 77698 175702 119208 107912 82953 58242 70367 81368 75145 84471 122793 548471 79061 86038 58584 114475 118461 85353 147642 41565 28723 111466 114066 105560 53529 51057 117703 183034 138072 188734 139527 29783 150039 184129 37419 133436 162613 128262 173151 127120 80612 151662 203637 105854 207228 176929 177829 82965 111601 74375 97390 173211 120098 104262 95358 146833 94676 68308 84636 39691 118446 91231 110513 140308 203799 157149 80204 73321 113608 87285 83450 112037 152533 65375 115945 2,3-Dihydrxoyhexadecanoic acid 15254 14246 58963 43754 24000 31853 45925 13453 35790 43359 17603 159923 12009 67149 51622 47993 54659 30644 26900 29581 25068 43798 24596 21530 18506 20253 40742 8011.2 118994 16329 39563 37280 31269 31559 20869 71324 24945 39914 32975 25127 20646 50601 46858 20145 25867 17324 37826 24210 46063 39932 26677 72979 16675 58823 23842 42353 34681 34828 37382 47988 12855 83969 37943 25153 68917 27499 32230 23648 30440 42478 15716 23049 20151 26965 13094 17303 22811 20293 91206 26179 15187 65339 31652 16082 17759 49457 28854 30908 18366 32322 21422 34139 33424 11613 14376 31090 26396 110313 28458 23900 39081 125838 27652 114339 34661 24797 24862 16248 36924 21533 36216 37524 26990 36008 28086 28902 20834 24605 27826 18576 35091 28084 22898 25705 25352 41399 33988 32717 30272 13948 27593 14917 14022 28267 19573 59542 25615 26844 45370 25417 20531 20544 2,4-Dihydroxybutanoic Acid 138910 122110 92509 141690 132062 117937 181868 182106 145281 143097 125599 164301 140824 266895 139350 171088 263358 147138 201307 117675 135255 135749 126653 156229 150939 126718 136262 99889 107451 105570 186410 141233 166580 142569 56916 138391 143131 162136 150613 168518 295000 179155 236726 184472 168524 108963 168364 188377 155107 138318 140221 138194 136557 227383 132032 139399 160683 143193 162264 180962 342867 154150 138236 154886 70427 127476 225872 87145 147802 94419 85731 123188 116822 119707 235726 107887 146815 117202 151862 111276 131215 87586 138208 203056 125872 187744 277233 128036 132168 145680 135121 163781 175077 138931 140151 153854 122004 142185 151222 107801 183741 116402 157550 193529 213282 207670 139572 166088 264737 86041 137011 126798 132847 113623 98063 94907 91954 206593 89510 132155 155792 137862 95356 126793 86620 132216 123377 140922 131015 145795 152726 107712 164261 100325 222901 2-Aminobutyric acid 1901026 3144881 3387827 1797185 2837686 2054362 2232094 2509484 3892665 2862807 2450191 3978479 3313435 3619918 3422353 4994490 2685625 2937858 2927407 3273405 2825197 2260908 2544232 2795076 6008786 4372617 3963598 2740365 2257781 3778087 3063163 997349 2434621 2638504 2670972 1689420 2548491 1870503 3145134 2939080 1891934 2063880 3036854 1264387 1501298 2461331 4494774 2036899 1616038 1707473 2612445 1379230 2500045 3715822 3080497 2369373 3159477 2360478 3125426 2880117 3126447 2741175 3437465 3899773 2707295 4432475 1890372 2301460 2608002 2205781 3448101 3161316 3029621 1347986 4297169 3032356 2715787 2170117 4899580 1736141 1913554 2966948 1606749 2283759 2222345 1858162 4262894 3191669 2580345 1984641 2951712 1651786 2207670 2313446 2309266 2284383 2540674 2037083 2586782 1797796 2899076 2701830 3003306 2630801 3736238 4841928 3603042 3187855 1734404 2018425 3063492 3048505 2061309 3478924 2013667 3399927 2245439 2175498 1660564 3048419 2739692 6396326 2526128 1837927 2234364 2610067 1970599 3562679 3403222 2890347 2946497 1831780 1818627 1868980 1912934 4021373 3271475 3362827 1745855 2288645 3070202 1371081 2186347 3246790 1316411 2049223 1350338 2-ethoxycarbonyl-5-oxo pyrrolidine 566440 467618 917191 1500133 639644 1250161 555284 919931 1352677 1286305 731176 869142 752829 2104088 603059 1473916 675621 418612 832297 929770 860467 921344 555791 1232971 711401 825191 1370327 930161 563010 717290 572414 782865 557753 1131514 707453 748238 821732 940384 760567 575321 686661 1391018 629404 1196954 1151033 1320237 655708 956441 1096079 1442361 635728 485458 728507 1166250 1047158 844671 1512142 895162 605239 957358 1441116 1402367 910620 629028 1103948 522328 859303 1014140 1413463 691199 1245936 1321361 764335 540495 1176214 859581 706473 651619 504204 568378 1148220 1015546 579004 863821 959900 774244 960740 682964 1346840 686277 1112449 1506611 964636 716303 642104 1170844 570175 605041 767867 385495 1353189 810893 935698 1341778 1837615 532157 725219 876254 750170 1941147 529636 2048714 830353 1284130 444390 874203 871601 1061421 1388937 902721 1072857 539162 1032173 848945 656331 819540 732371 655200 660493 764856 395340 1082285 848712 1069393 846552 1246335 926929 1170064 859722 673459 2-Hydroxybutyric acid 3584368 3668186 7346908 3408855 4988576 3335801 3456490 3325524 4839669 4691971 4210008 7216405 5102857 5621788 6984306 3999236 3419017 3649652 4097866 3514059 4316657 4218596 4749347 3909977 5987753 3839360 7017498 3170591 5160630 6214696 4642991 3250504 2629337 3270857 3247020 2332779 3727015 3196258 7705741 5326306 3465836 4922510 4748693 5591382 2971650 4208778 6945673 3216832 2631897 2593172 4622066 4124727 3442396 4663027 5799242 4233458 3695999 3779962 5115066 4337953 4922155 4558184 4267332 7766405 6364751 5022169 2427956 4025399 3659141 2605964 4643106 4979342 7323587 1864306 4380293 6581131 3101745 4339901 4160946 1990644 3596657 9255588 3988749 3710608 4468065 3520021 5318822 4253054 4858749 4123171 4899699 2899429 2858448 3134017 5087646 3301448 3565026 2955899 6193778 3190633 6081530 4413191 4909739 3533275 7326543 4972331 7890005 3172757 2062147 3803451 2295585 4569490 1427382 4649461 2983766 3864546 2638593 3542734 2564010 4815759 3039378 5195819 3656047 2873223 6551265 3328115 3163874 3975628 4357437 5383024 3524362 1949911 2314673 2049371 2942415 5289302 2860218 5412574 2492467 3441864 3322714 2238303 2772623 5925686 2240570 4732934 2601588 2-Methyl-3-hydroxypropanoic acid 5104092 4058807 569333 2212951 1179702 2309665 6452072 2001087 2068897 3262656 3358217 5017449 2070327 2198294 5268921 2187077 3272552 1081236 4030827 9293810 1702360 7292390 28128785 2479593 3409560 7085155 2436510 9105561 545031 1597369 1002448 13220897 2733642 1212898 1343876 1262430 1376949 2472050 4336829 10185679 3656972 4958426 2184977 3983476 2477121 1294115 2085080 3266827 1507109 1399946 14869142 3664796 3948319 2816420 1054553 4045756 13396292 3960619 26101910 2265159 1888445 1284842 1288329 6387812 2782817 17484484 16060746 2824435 1190716 1456925 4079142 1061812 2948695 4797316 983996 6092408 1530165 2327324 799483 5700117 1773971 1031039 1118652 1675859 741856 709427 3685401 1218306 2726774 796353 3057060 1224905 1329479 3906115 923005 1402194 3576893 6103487 2178937 2459161 1192930 1808400 2701480 941966 3261802 3207831 3585955 1355495 2242412 2286001 9107982 2721726 6531639 3054883 4664699 1733369 983433 1308282 2082540 2858731 1234879 1083164 1125347 1542149 1495584 1479961 2040709 1753053 2294888 5125571 1129374 776244 1533490 2242126 884673 1626568 6676455 2-Oxo-3-propanoic acid 262816 153773 163892 262013 191509 154881 270817 137912 141045 163961 113433 439438 120752 266429 267206 392287 670613 270207 184812 194934 101994 111406 109703 149816 120537 314789 145277 163968 142980 185533 184081 288688 187566 165258 135537 244208 115983 517747 148670 132293 138152 255113 214957 271515 254240 195272 202907 103280 219825 214679 160298 143634 248504 481582 134560 577061 153697 102511 220090 69486 115455 121654 133600 140301 122909 178765 464945 159640 156875 152317 111041 170837 177018 122807 137196 258664 136080 156003 343788 195527 137843 124299 123346 186113 235888 247851 236525 328466 263616 240468 209821 213141 290151 145437 383659 327781 119572 106566 126277 211992 318589 130544 179694 273730 173858 175671 258205 229634 181094 282556 124667 160173 105824 477136 113761 323431 214458 134893 205849 116392 289327 2-Oxypentanedioic acid 106973 113095 90662 98121 88186 126040 112600 103442 93888 137312 39341 98529 113882 98610 100802 65717 97974 100145 92663 88613 137933 79796 52558 199581 56741 96971 88431 79926 73974 58067 86866 19648 90777 107725 67519 74444 128166 68648 18512 78844 147370 46726 90715 22307 97952 42620 109507 95425 109149 127202 101352 219573 86239 56940 69963 119211 114580 89301 106370 79522 91215 85753 104808 35496 69208 147049 94361 63799 176458 113627 129843 165772 103073 192598 112902 124547 120182 39121 131206 103465 88379 102379 50443 177085 250637 82257 61877 76860 100826 85247 141266 80542 45124 93167 90394 50292 2-Phenylfuran 33862 1402.9 19671 52764 12491 58724 53828 8948.7 89823 37887 23871 50646 37134 3436.5 78805 3026 4734.4 1357.3 19418 42829 3343.4 24391 36212 39157 963.57 30984 26626 10021 39040 30616 25917 41926 107630 35810 30873 6229 2618 22713 54183 88852 51038 67668 62652 26211 61470 51968 727.69 4623.9 29618 2886.5 31560 32012 5097.2 59001 29046 76220 98726 6853.1 1236.5 87390 35961 38922 32193 63101 58499 38317 4680.3 2198.4 37936 1505.5 22798 1066.2 53910 3126.3 1430.9 56842 10125 38154 3383.4 12372 46672 42801 3-Amino-2-piperidone 965025 1251705 1565074 1191198 944136 1440494 1239515 678459 2115098 1826207 1074571 1673908 2084110 1730386 3198913 1538568 3318471 1716011 1948491 1322847 1760484 2370434 1730566 1655122 955168 1344627 1689444 1640999 1368603 1481376 1441012 1365575 1120381 959037 1708520 1435364 1425476 6893506 991830 1511691 1321040 1282986 1338382 1812563 1565069 951272 1651014 661796 2587407 1161799 887693 1407018 1043288 1259069 1291713 1812469 2312318 1824694 2012051 1693147 1797782 1731649 859643 1485698 1981115 1805638 1880158 1915451 1426382 1453196 1781914 2281719 1664504 1300342 2089890 1486960 2234850 1180740 1598367 1481617 1257220 3645608 1368088 1307934 1426097 1672980 1109914 997204 2477717 1104664 1151553 1084661 1799029 1513285 1944212 1830050 1434476 1153274 1149900 932935 1528266 1381125 1402422 1247233 2090347 1683158 2942376 2392013 1243536 2739393 1436006 1944209 2251733 1399038 1439049 1556231 1649121 1705140 1487600 1736252 1712249 1800166 1617769 1333207 1709890 1481295 1551136 1627190 1221979 1660082 1372881 1133422 1588490 2381577 1489284 2259226 1262219 1347406 1253247 1075772 1349952 1773740 1928581 2553896 1622555 757104 1116083 3-Methyl-3-hydroxybutanoic acid 223736 141210 162684 29603 172437 58025 234146 166900 50022 188280 28192 116942 184058 435761 64930 143699 221217 55374 334773 260735 281542 59146 84963 75232 252096 312157 279965 259245 277578 352912 52953 105728 69308 312386 157373 274089 310336 65152 28297 272326 294000 124580 71630 193183 357429 54357 38732 158245 174955 210933 145632 360385 279570 376208 350938 148061 56908 284506 128954 508547 210643 402730 154795 80241 184895 45516 244130 167002 556477 421016 113903 116914 275041 191929 371010 171684 219640 44422 215889 369408 28912 41788 204810 46078 172585 52795 276815 224508 40065 102185 137129 217389 88316 167244 63093 434646 24113 400410 318567 339112 29492 364560 319520 25033 116980 148392 311412 158390 301546 421190 356870 43238 116064 415144 525621 73528 77733 462773 77170 179067 445546 347569 145421 43882 105005 348425 243037 96626 267959 60304 105781 199813 155758 33644 71414 114404 190326 125037 82286 446291 226611 341846 4,7,10,13,16,19-Docosahexaenoic acid C22:6, n3 451951 433096 504531 425602 359731 650479 213975 541224 749161 866603 506998 440340 385316 326087 279722 611274 330623 324387 566196 501157 436521 387259 480826 448315 435741 437223 475949 867788 634061 502771 556695 394214 311656 415959 781010 466357 570262 582979 354361 518519 491904 334211 732463 278168 526886 529161 439012 498586 485164 474859 372714 292205 412756 602701 296626 457168 333396 301210 445109 400334 288896 446618 614922 326904 395558 477754 486517 620068 667679 466651 1120321 522199 251445 443177 592059 239514 357162 279326 271187 312114 560889 444245 378171 828412 582147 325942 884658 324075 522688 386474 4-Aminobutanoic acid 494881 567542 1047652 365040 1097560 759127 641121 751578 1348907 990521 499742 757742 828469 444502 1167337 812135 986256 965761 797691 979214 617603 973632 1040272 1168848 941660 1464014 871193 702368 1252160 736408 531853 934810 695296 900606 1011220 807869 915275 1295883 443004 1228378 655440 775408 886337 1142712 939850 877829 1047157 767214 888320 710668 565977 983594 727230 1202371 938938 687628 1211078 1175948 844769 781290 885832 1085894 476704 682881 1156487 925187 1016319 1136431 594440 894441 476287 1112932 797127 930432 1035804 833042 783830 856936 1094626 626224 737389 1115606 625918 2066735 941430 843715 930962 1096510 837997 922378 752453 565410 486121 835161 1088310 579596 618105 747342 983922 818862 996675 409558 975827 1203149 811127 1592043 1108099 671525 917629 1054090 931098 875564 937614 567910 1007068 742516 871842 590333 943683 1255533 1031478 936592 709105 533254 1095919 868638 790811 857854 936983 724025 842270 1011085 1286318 610772 1029820 923062 985664 617630 890823 692471 562696 841532 822378 522491 4-Cholo-phenylalanine 2859712 3247564 3307642 3312533 3370654 3494152 3658254 3557519 3435402 3545563 3769238 4065484 4592044 4220513 3825671 3621316 4177044 4264325 4339268 4145454 3699056 3838404 3989405 4256703 1283948 3989171 4162097 3375191 3545202 3610985 3636087 3437186 3720615 3941570 3510288 3627636 3980041 4398643 3875571 3596065 3204244 3312029 3412860 3507747 3270699 3708180 3850162 3035229 3243482 3216339 2908876 1437392 2816156 3852898 3520208 3529955 3619519 3533182 3944966 3596588 3943933 4401229 3674720 3775676 3869972 3687477 4264992 3985102 4135398 4089761 4075423 4023765 3915659 3970745 4121962 4137974 3393888 3472778 3662885 3249857 3180938 3756812 3799601 3872934 4062170 3518510 3672553 3579828 3578737 3011557 3015619 3326729 3274257 3258015 3468911 3845498 2984227 3146138 3018820 3358315 2945543 3280976 3343460 3268931 3973104 3621983 3540168 3871338 3543444 4140164 4496789 3684827 4264133 3863844 3373182 4209429 3944243 4123171 3801395 4475477 4292183 4167212 3800370 4119203 3634846 3518532 3693806 3376647 3385643 3720764 3731234 3864579 3819206 3825344 3467732 4054138 3738291 4009374 2987782 3416979 3103901 3450383 3475204 3740428 3285577 3020794 3416885 4-Methylphenol 123835 236434 81774 82703 124440 343077 105357 581655 196337 79509 311798 96983 358620 374643 767808 138696 776807 79944 179249 708878 365189 491727 426343 408373 61499 53739 109860 554410 438969 102828 62320 167617 85034 146040 346212 100161 606157 82799 436044 540494 226043 83542 700584 639299 232064 103745 77613 55014 130830 332262 498822 643098 115315 115421 99082 74250 153129 725331 717343 929617 354899 66548 352248 137680 39168 248076 121757 106517 145567 64824 99184 130485 332765 116902 141910 311926 133844 213181 465853 46056 522366 89601 59862 181225 170907 213098 70200 608498 161502 292307 146047 1051526 183712 259654 137154 64729 130322 110836 62899 201169 107167 1872941 277579 1117686 143804 391355 154157 177276 71335 332381 179800 126562 170343 799161 287931 480622 281178 643768 97133 677552 338778 720854 529692 310013 247556 612381 337735 268542 87318 5-Oxoproline 27296958 30448847 50468154 21294872 34911573 40252428 36140564 33888474 59448783 55533757 23953901 40815319 44039099 38636851 70209909 53750149 52927669 31512834 39917309 37004579 27691269 35525429 32672325 52991096 36790874 39750803 44372711 30449881 33719450 31186296 22642424 24313850 21703606 30856696 37145319 26091380 29377166 83168362 23125922 38673968 34481226 25134754 27628519 39955708 41934982 26479599 41879918 25161215 52944983 33683068 31510541 52904113 37178322 50532851 28743031 33772566 66049994 43771659 44790825 42611189 43379298 36957714 35815356 34650778 48558744 63371531 44609967 40982597 26729156 42265429 32380665 41180343 33488095 35467220 40084944 27736866 42088151 23985759 35511638 29795086 26255884 43053800 22842321 29414898 28379856 33321611 44410010 25076197 42214610 30344142 25147023 28953379 27709731 44963679 44066084 39346267 36381697 29947353 54047103 28263618 41253893 32522110 27110747 38829930 54933007 41342579 45782192 63641455 38479855 68160989 41041549 48382384 38982607 37156492 42210132 36937662 51431581 33708529 38432514 29344867 48215679 55852542 35610325 31287758 35501416 32743195 31413700 19860350 25390040 45491851 37672155 32330664 36931113 51083180 25878860 41330695 23785526 23904569 35637296 26628987 45011572 43201655 47771678 55534539 31528111 19764734 28794400 6-deoxymannose 443239 412819 493171 530426 701820 566620 526219 471461 629393 683614 277693 907001 878441 1144153 738215 658006 744282 955203 311336 792448 813230 752160 708573 780266 754191 766444 893413 477669 630148 457383 288464 398653 610411 652567 568004 544242 643898 739086 839515 733673 495965 634490 611599 245220 730002 787546 553731 568644 718697 440769 399992 659968 524468 811129 486564 519847 551455 656731 926765 795167 447478 923813 534339 720040 644696 624805 745835 757933 769187 767569 751951 168412 783874 653179 1092607 851435 407528 504092 531551 432835 511578 651674 578112 638104 566243 759694 1040727 726840 766697 407484 641634 646772 629449 495025 190337 671897 1090558 623961 258649 471944 269431 527907 473646 549335 1002734 592746 726037 693919 660385 931374 1012773 803625 813819 626673 594602 641989 688369 405747 725234 823977 733512 691107 608679 760042 418376 588270 428654 509964 457625 419309 431034 538226 552442 644481 658447 957842 997279 880342 443088 656412 668907 359007 639540 782294 582048 153618 693411 6-Hydroxy-Purine 945477 537476 1364089 355223 1095829 688574 907102 749313 640467 875087 230551 803669 1288617 255309 719624 464886 709906 747059 772251 1025423 732377 588161 825873 771107 650651 767170 802723 486035 717837 578351 550965 652714 424472 924359 725698 632656 842440 855677 437428 629353 572451 510424 933679 873774 824346 1171085 1326543 825775 822589 536437 769497 856353 682447 1099407 573803 959505 808005 592887 478371 514144 653382 727803 470834 686756 1491862 543905 1538791 924498 415703 705043 756055 382655 488835 637933 707481 685848 741537 548757 663555 434758 847361 681153 488138 848882 1364339 699685 550638 760830 581339 430234 628094 372904 750386 631525 848836 512814 396791 627017 1352812 400274 1034961 794621 839926 907316 1004308 431263 692987 615370 485093 458709 710404 779290 797365 556777 877539 1009891 1070253 290182 744330 956945 521660 538783 625389 703407 627390 470129 401280 508753 811280 586976 682483 470866 1138241 475913 689378 620283 718231 474368 708038 299561 463439 709143 845373 814695 464253 883335 6-O-Acetylgalactofuranoside 80361 72372 70947 544121 24316 38342 62654 14180 192580 34867 74582 74616 36508 260462 218469 218675 242390 615491 137170 661734 100214 105661 76662 62169 95198 193360 197183 78997 63086 390044 73644 82671 76979 34934 27217 79021 78943 125033 433505 30769 375870 25272 54586 270823 90863 58131 57052 144968 633098 195685 213869 514939 19204 314588 1001828 306414 667926 202318 415679 160735 949008 58678 223033 80120 85566 957836 78348 216204 24615 317951 248410 86391 212193 63937 326547 208668 77985 65037 80131 971.08 153207 803351 46006 57531 353552 60134 172861 250884 204296 200625 191561 900904 79255 256679 212030 220148 137352 219859 977872 38864 83174 20524 83113 83284 83068 279644 179347 671216 14101 229134 84289 71143 26740 963931 36441 80862 428413 Adonitol 176818 197980 188877 200885 44828 215165 214777 207623 268585 240180 239402 68733 352220 379971 376689 322991 250186 250622 232412 215604 225759 227483 196173 172942 167019 234778 254145 281373 287254 576908 179961 196851 210756 100051 163040 158823 76568 188517 257522 248262 231261 368740 267615 189091 266848 241470 603906 314304 253181 335342 232516 290058 238215 323607 323728 593732 215661 243545 235580 181937 106383 203892 185228 205205 304708 1074051 247286 191226 177009 217639 166184 225922 198476 178059 204255 213479 291790 323780 208676 326823 213835 213342 444546 301583 280104 241352 286103 267167 387122 221285 204237 184927 183952 158982 223090 184025 149433 183289 201629 178351 238625 215687 303363 271513 Allantoin 128280 114195 318926 273386 316299 206111 503115 259879 362369 291193 281855 504534 284186 326769 290786 121343 295707 377175 297209 361692 239340 277998 368741 241491 321417 302417 304347 107802 247884 40714 145804 168550 204625 185623 269513 265375 270867 237119 207882 258004 216491 296207 160605 398247 256299 200677 272949 248641 358798 181326 249327 253651 218955 336065 215341 432056 274181 251496 94299 288862 359427 425956 165522 157009 285061 246502 279812 412844 396104 224857 353007 309323 266108 128228 323957 249573 143774 161671 228902 176607 220971 193315 184465 278162 85003 317506 291149 278735 152614 184567 213720 249333 216319 281025 110184 266597 232695 210110 231722 275237 248890 329850 491403 184706 330720 316363 252661 369364 386769 180540 221710 169994 247088 272060 278115 334933 372030 212160 301815 375837 196593 333686 136828 126437 128854 146790 128753 214568 217377 193253 220229 242735 177286 191138 285113 207595 160076 130025 236006 168090 266125 303806 284691 236305 249184 Alpha-alanine 53209957 78043169 90549423 99869522 90224184 97337128 67397679 66875947 82725078 99436901 73828914 105361561 107880423 63924827 123826583 70834183 75469232 92210893 57824571 119899468 77141744 61040347 91359500 63389830 82913908 70987629 94636875 43726663 85231763 53090200 85335740 73214347 78122763 67443643 81828286 69204608 72149937 155965565 78679224 78649402 74259005 57175001 59555913 81830328 67932879 64943720 81602287 52436452 113840105 85617115 58636900 83960094 85297354 141428357 54663191 85429690 111737784 65043651 71898607 84363868 106575522 83508515 60280851 70394088 116681161 84038773 87786011 119709352 66958177 62988110 52973552 78395278 87979505 74656958 111682643 67901552 85843140 106250756 58629415 43156166 74250565 129795757 61655653 76325851 72550725 76858823 63879823 74935283 93612791 68541422 65472946 58924045 72527042 77176366 98836745 95860151 54770612 65617527 64342471 84418410 98133244 84069403 92516956 77641988 119887643 60033635 115645297 82992030 89564104 112075972 77339036 80191595 99938870 71122604 73961711 52853072 74498905 68352971 61756586 70035082 77564393 81759044 87241970 67852500 104834678 95085752 84314631 62896238 57008789 80330886 68769664 90796682 73484772 105835478 51147095 75666534 85292196 62734821 57740974 52160132 97862299 80197477 89291728 108643380 56430478 48521255 52972758 Aminomalonic Acid 1692204 835454 1167382 1594530 1302148 4332242 1541880 2292768 2896703 2758479 1347934 1780020 1860287 2535996 733913 1423343 1343364 976393 1877940 1164156 2525677 1715108 2013161 1493959 1704835 2227687 1459465 2692599 3384265 1993079 1602441 1409944 1445797 1624375 1834591 2458001 2496144 2802064 1623729 1821525 2965685 1737055 320720 554785 1034494 1029241 725881 1745713 2368175 1013880 1757916 1625863 2942416 2630215 1367592 1266098 3299826 2277689 1503604 1924037 2267891 1673236 2499584 2727278 2604840 1949926 2264311 2827896 1739501 1874009 302537 430304 889427 708597 1200257 1246876 1052762 1472385 1815207 1777352 1280414 Arabitol 112143 14661 25684 18201 21273 20025 10874 16576 12916 17662 22659 70687 48468 30472 130317 8775 22148 42783 40239 32694 71137 67118 340800 22835 21006 40347 24120 13925 41752 12094 17133 51786 23871 7255 14118 11020 12723 39471 10282 36194 29938 28492 19389 19186 25101 8204.9 7113.1 17472 13126 296253 17820 34092 24621 15061 1940974 17893 14694 33740 27577 25803 30214 22235 72288 19230 26083 19382 47723 40118 17242 26129 24259 16169 18893 28070 31102 14200 28816 37497 150671 29629 11535 7848.3 14834 27639 43954 42927 2110.5 13208 41314 19374 16174 15907 28447 385111 36451 121596 15037 18069 539347 33937 12064 25064 73017 414313 216260 22566 29411 29048 15058 129173 49184 10444 20651 9248.7 11783 30249 24556 6471.8 26568 23463 19735 21354 14905 32560 12677 21549 46417 46927 20467 25896 46934 16884 26123 18099 30095 38121 39030 Arachidonic acid 412690 470201 759963 584386 621330 756694 429061 459350 750234 560874 517113 436169 298091 645788 802893 586296 881743 492992 441316 650349 402412 590691 356745 666268 329798 454853 704451 484061 660070 603424 686650 526035 338213 467518 603078 471301 622613 829130 725666 504121 909034 437023 427410 684187 1096802 459222 620060 534771 611425 417770 484808 748861 614020 525257 568131 845619 528471 721079 620645 356228 680680 511069 281907 346109 676946 553476 419340 734953 722489 706713 287961 714343 579052 485313 590199 640236 550077 651254 479643 643981 339078 779224 501012 579112 716099 599598 308166 339020 755117 570203 823381 367477 919987 841124 859074 721972 581749 384354 765257 646113 756878 963291 719354 523430 528281 704582 545216 497731 248803 699390 288989 497844 345679 583896 798807 489868 575481 527404 572099 383537 422949 360186 333357 234128 894564 349762 552408 869635 393324 446601 476635 431490 361573 477852 336937 374338 789588 829132 917424 456442 356590 643502 441385 574174 514408 Asparagine 668223 1115470 546296 472736 812406 1146946 866217 706399 1248465 600143 862293 936926 1182055 837312 888286 671553 542853 809550 702752 829485 588514 392595 650352 692554 1080094 843231 761393 160962 653734 692166 807786 491817 808516 849583 1763951 553489 702593 423668 668221 804746 297773 221725 585988 632091 831533 652973 1072874 742607 1321742 1016738 141028 1070506 495003 612830 826467 968967 950871 852265 627842 654696 756774 880756 890219 754078 713751 619180 341348 519834 1114431 679873 671730 773073 723297 712778 709356 754761 780930 803813 816965 182359 1019080 503205 732890 707337 544405 496250 693322 451595 951048 64202 492472 660122 608447 283052 774772 870164 753585 736342 1145258 804223 979872 758425 748514 1064288 1375944 870669 608252 878031 680667 596791 660471 834620 1137358 248497 520166 598010 1121645 814223 1029952 766421 628960 575656 594740 581693 849574 621752 824898 645276 475901 420115 822932 475730 671650 35010 499224 71219 Aspartic acid 1574776 1812980 3117876 1358592 1455286 2392961 2666939 1393578 3316112 2352695 1449094 2711390 3545068 2567998 4283937 2967501 4524649 1743232 2620707 1839685 2825559 2941579 2419761 2618538 1920296 2135783 3167641 2001719 2091238 2319747 1591764 1269043 1001492 1308313 2402752 1769175 1792245 8532332 541396 2412602 1920026 2187524 1477408 2511560 2137026 1558766 2727031 1360764 4467964 1540595 1223990 3230930 1398583 2732615 1898688 2248054 6940975 2590801 2492533 2344319 2807775 2197632 1613546 2569425 2805947 2582988 2598940 2669976 1645627 1855518 2181430 2107083 2392290 2235177 2730531 2687909 5447845 1386467 2658564 1712023 1894959 7389345 1602700 2433038 1836716 2731252 2220029 1559763 2288312 1674328 1539555 1791645 2340944 2710471 2625812 2597224 1609192 1294296 3249409 1150294 2800295 1844571 1611998 2024722 3151100 2419310 3889087 4527756 2178822 5108704 1887120 2397580 1853851 1534118 2103057 2024542 3101924 1937438 1987872 1442301 3221243 4648795 2505559 3275822 3256864 1517297 2008888 1978428 1855811 3803285 1705105 1453475 2223559 3926627 2018070 2214930 1300968 1545721 1823931 1355008 1891480 2659720 3723617 5321980 2701034 1127135 1731972 Benzoic Acid 170152 235340 171811 14376 242137 121006 297098 338614 294779 148943 120785 144533 184684 393465 90062 324367 273129 317643 214041 190662 219591 232323 198926 174658 144491 136853 187783 248667 209745 196533 169441 205433 206315 244219 256142 155833 188367 157433 146121 156301 190302 158855 214808 180238 173079 197711 78335 276194 255364 218980 206751 223336 156013 246487 254263 214005 344257 168065 109184 122602 166246 222242 239584 183052 244373 244413 315153 225218 475292 210229 199128 157073 220973 145349 262477 174975 235285 205738 204862 280598 199551 209877 219346 129485 213780 134648 168315 172679 175755 193119 81029 273536 188972 185813 213312 249397 207152 196849 203154 207299 340283 471570 196208 266187 284650 111222 188716 148339 316647 223412 359412 224427 240541 247907 223506 232990 370579 256212 154790 158087 142018 245022 213192 164804 190491 227643 199799 236622 221722 319480 229950 129136 158979 171403 164514 108812 202655 240092 243912 302610 280980 167425 170377 Butanedioic acid 1734814 1415961 3424676 2330108 2719565 1711972 2571703 2102757 4553372 2477797 1859379 2709461 2240647 1645013 3154940 2148647 2437609 2785337 1866009 2469445 2003963 1973102 2106451 1810970 1846464 1792563 2419741 1265469 2082126 1577838 1748564 1639825 1288070 2078415 1811682 1711562 1844132 2714280 1879654 1816850 1534177 2538019 2239649 701243 1987606 1563619 2004906 1943039 2508510 1666185 2131801 2640884 3144879 1881130 2410711 2461232 3130315 1911787 1903590 2165536 2385724 3850843 1730125 2116138 2347799 2372747 2343137 2048619 1851696 2406148 2165889 2854506 1679905 1650147 1957316 1086473 2171888 1463560 1865276 1598855 2107327 2633540 2038653 2231747 2186209 1718813 2858795 1950956 1625632 1839181 1941775 1889944 1476018 1712241 2091099 1698499 1605340 1791420 2652226 2049723 3163723 2378544 2247138 2767156 3280803 1836516 2668671 2477868 2098061 2600258 2069775 3566302 2230738 2395818 2058937 1940025 2129366 2102109 1571059 2205731 2277147 1925507 1760636 1834784 1738542 2910741 1471124 1818726 1369666 2262911 1621056 1282925 1878746 2100316 1428758 2121224 1576474 1648569 1647147 1953660 2206934 1690169 1701914 2207166 1779673 1565037 2288383 Cellobiose 1203719 1145091 1331137 1444447 1782929 1450286 1241482 1092990 1383820 1508487 552932 1957889 1730856 2259167 1782137 1526204 1754961 2163172 1884842 1858900 1784938 1580473 1499990 1560591 1520132 1475718 1766605 1380487 1790519 1264546 1517228 1063847 1590116 1636288 1358328 1281343 1461375 1616921 1839005 1509626 1323493 1649100 1420317 1254634 1661410 1750692 1141004 1172524 811446 1245940 1122190 1797763 1336670 1957894 473527 1235994 1270988 1419191 2028524 1671875 1675122 1833999 1362993 1820980 1546116 1481920 1754913 1733867 1731579 1671349 1556659 1556652 1566316 1267550 2205492 1663389 1125565 1461480 1457271 1096804 1336481 1700798 1457965 1531623 1335279 1745810 2199478 1492807 1554190 1081173 1663958 1552823 1455294 1139161 1657326 1443915 2312322 1260398 709615 1282319 1226350 1346453 1195549 1341122 2339771 1296435 1613701 1469765 1385543 1912464 1995531 2006088 2006117 1501078 1349201 1509782 1586996 1719993 1579670 1663647 1544789 1392483 1198503 1519903 1237833 1653679 1152866 1438825 1214783 1104901 1080723 1342876 1341046 1422644 1394285 1914177 2077028 1768751 1183819 1515104 1661630 1594425 1470069 1764418 1177979 1329100 1349207 Cholesterol 55150344 37872389 96198995 77981509 78068786 54485755 83235837 57059203 81933377 61319492 40761838 88962957 63563529 74461331 90899977 55889848 82277494 103405978 75514849 33761599 13642811 63806218 63610838 43363617 44393414 61716827 59470226 52235076 73464134 38735538 42603218 48952938 44292513 73034865 45057521 20013071 68215895 102628924 43134824 53917566 55282796 58337893 60314369 73130511 57256715 58170729 52565283 53571690 59295689 53116507 62504204 88960590 62992150 91929416 54015088 126830726 74489725 81649278 57619537 60783301 61980608 88181727 45521843 48820659 65274952 65632939 64772975 86625884 54547350 83453582 58514791 78729113 64238361 52933353 81815482 52192329 47604246 47299119 54108778 44221660 31312932 74346231 13255348 50589375 46110932 61741429 65747104 54379244 49688772 54287653 49015818 48334313 68480094 46723121 65417860 54264771 48890661 36055577 58854001 66424551 96229670 52979696 70208118 79338423 55303030 44940868 112697603 55640268 61040961 53502705 66230463 87938011 58718064 69064231 43790650 63286896 65623605 71331992 71387163 69034840 63669066 53876368 63218754 87719337 46704706 54500763 51745206 35269033 36503288 55464168 42933949 43331197 68963055 15570287 46327192 54175377 61108520 62937098 48042734 53672112 62723770 53319988 33841358 56267597 28740356 45224391 41283245 cis/trans-1-Methylindolo[1,2-a]azetidin-2-one 2230.4 50826 3607.6 3449.9 3710.8 20006 6058.4 33301 9662.3 11432 4450.6 6129.2 18324 20464 26409 48541 5236.5 2432.5 6684.9 13053 20713 2172.9 4266.1 19764 3567.6 2535.1 71975 8069.3 2003 30257 6873.5 9256.4 7691.7 1595.9 10645 10869 4167.5 41078 2017.6 22609 cis-5,8,11,14,17-Eicosapentaenoic acid,C20:5,n3 51308 310254 392494 75224 60982 56860 154546 378213 397820 459650 40083 88182 46510 58048 99337 439248 88570 67710 59321 336370 56410 467023 257265 49119 47518 386564 70030 46514 56113 49713 52372 324653 294243 61610 61964 432925 46779 577018 74574 65848 41004 313985 63880 68294 78641 46310 508949 52954 51887 190157 36990 96888 396766 76402 68093 94311 310282 72473 399996 37158 113774 81162 54248 320227 91005 402274 25978 76757 82743 54905 274995 67809 55771 145662 52475 472572 53909 47302 256396 49202 368674 86118 61440 285607 113198 542146 60189 301210 63298 33663 699659 41249 772733 46412 90637 52582 418611 241710 336007 55705 71484 70063 79590 66467 92767 357565 124310 60207 68388 54736 170956 76638 248493 441402 284257 475554 512028 382222 76051 57396 274586 30659 22394 231555 49371 157303 73533 329141 304126 83210 269315 179049 40502 286667 272738 404438 231041 282435 357680 75822 94768 231203 41834 94647 43350 54926 59020 cis-6,9,12-Linolenic acid C18:3,cis-6,9,12 102995 56338 19497 133042 32579 159084 176455 23825 128290 248230 23238 57541 92413 140141 5526 210884 498256 41156 99888 79555 197948 192995 135294 73361 80710 103609 268250 116224 99021 83174 65962 85236 23549 53852 145617 22260 360339 23916 108258 100528 154153 107159 147540 110210 24068 70101 39459 571495 64971 79723 77643 99487 39395 201829 335680 148090 63551 178126 155825 60356 11348 68573 129425 211358 118839 122323 69755 219700 88275 74463 137000 68519 89632 512859 33187 98863 90231 58209 850153 71541 103898 295465 21788 57016 152192 47425 61836 155322 93896 173777 173768 56526 37583 296815 59003 200835 97788 60261 70842 184392 185898 186496 329278 64573 206094 41469 151314 65236 50056 122791 190199 132464 45639 60372 304027 99668 127378 105204 30319 54732 139061 49244 338680 153798 61004 237913 502638 109866 115422 22356 23246 111788 23767 195053 254094 360843 520912 109934 28238 29101 cis-9,12-Octadecadienoic acid C18:2,cis-9,12 1029452 750070 1503659 553909 819603 777929 1083066 459605 759089 1020452 700193 1784527 966507 925919 798186 1062833 1551913 1435360 952372 708366 1466918 1183373 804321 1069259 1555044 832668 1149601 754364 1046609 987784 352027 953961 548077 1643290 1345140 515203 856126 1068508 995394 1285406 843365 776619 1295497 668239 955516 1127922 394884 1113533 1163954 855322 408183 1203083 1514407 1064095 1202650 1277421 807735 1865574 1794638 1109074 966215 1347325 1041189 921587 725755 1784570 1027353 1825071 638645 561588 762552 1046649 964461 683987 714028 794801 724436 1595957 974145 806984 1894930 738000 1348171 783285 808217 913735 1028888 837960 780866 970806 1184528 873519 508949 1070795 730572 1754600 1275078 983024 711138 1986567 1015203 1028262 838364 658412 1059937 870583 1052990 963379 909576 992869 1023944 1291576 1138458 950955 1259145 847682 1022429 1152903 1029194 955831 419310 1113941 776550 841500 990895 818577 569797 1031964 832225 672000 846842 845567 657191 936945 1287270 1291206 787856 1110148 1269031 464352 876460 Citrulline 1548197 2269433 3100721 1468978 1284689 2100693 1937480 719706 3956565 3467123 1484435 2990790 3853607 2777190 5915507 2621118 6575925 2913267 3351340 1719477 3022198 4155819 2673729 2266820 1144024 1642617 2662992 3602520 2340434 2455951 2211869 1696730 1300407 965645 2504029 2140213 2074285 16278833 1284551 2414669 2115721 1669534 1841676 3033940 2343569 1187930 2723865 629317 5666333 1970897 1217212 2228089 1549774 1802494 2081525 2627630 4299825 3240848 3947905 2997544 3223775 2958008 1450575 2044653 3361478 3514419 3404308 2980946 2237730 2120968 3203971 4425097 2693762 1601587 3463492 1941878 5624878 1625165 2739724 2182809 1619338 7168493 1907716 1403177 1872939 2656519 1929033 1336936 5249440 1527632 1671614 1324846 3330512 2746561 3564096 3496309 2810243 1984035 1800680 1286068 2244784 2145797 1980088 1558429 3521063 2797752 5901080 4891472 1839540 5393990 2417323 3248414 3954716 2055500 2242082 2666407 2520839 2659349 2328881 3027702 2678918 3162038 2413669 1774673 5192922 2744455 2313805 2732755 1800487 2516687 2024608 1447019 2421749 4078283 2502953 4517551 1851410 2331968 2467072 1175483 2450740 3376639 3844959 5613172 3116991 864330 1800903 Creatinine 3795110 4271875 4492483 2911567 7185160 3826965 3597256 4981801 4333773 3671126 3062965 6120870 4814549 5587078 6615636 5505557 3814571 6052617 3965940 3452497 3742681 1822387 4039227 4263737 6595517 3778906 3573995 2749555 2108982 4751557 4479113 2617458 3568748 4982517 3942928 2226325 3700579 3420373 5915053 2899016 2232122 3746535 4551116 3687234 2952707 5675293 4530917 2885440 3719012 4034875 3242506 6417962 3928072 6573815 4920606 4592448 5657262 3417121 1443609 4224984 3263621 5240080 6387557 2774954 4678156 4227261 4394025 2743703 3282559 5793498 4344499 3495544 3901374 2100820 4685023 2651944 3119261 2792996 4520695 2801373 2452382 4479553 3137952 3149717 2874968 2801770 7682766 3200254 4947318 4487287 4293296 2545275 3671696 2737008 5318741 3374825 2761316 3708070 4332151 4012516 4667396 5231531 3695404 4802212 6286785 6453290 5324831 4152510 4788461 4375581 7504646 3499430 5088388 4037415 2410729 7320109 3792573 3448248 3452526 3885646 3303436 5790637 3046781 3703605 6696783 5448887 3468955 3379308 3011195 3194819 3405723 3451796 4266221 4937382 1807192 3205943 3516765 3371048 3706486 4442177 3016914 3000779 3720437 4224462 2779138 3034448 2031943 Cystine 169890 158454 74013 130998 107097 258239 95900 216124 194878 259936 299251 217017 412307 332875 261127 277272 169729 215037 281994 191068 206774 145615 292062 298333 98470 250484 197608 118304 104309 97044 207372 170949 106295 44661 109008 200489 171411 235375 223610 153352 109029 92753 101030 99878 160777 51338 83570 180587 76812 75433 166889 62732 187560 233535 207600 193032 184855 279461 245498 314054 319121 399219 257709 244835 319871 216306 160073 245456 222884 232420 196373 272421 270751 257905 262344 232431 36522 202075 111830 140740 47620 196341 201177 197861 182139 89873 186401 232578 108772 135811 74225 88563 117019 130022 63566 121233 126898 143752 172255 150637 199318 255117 134380 113196 260963 217063 276397 243169 387959 195215 249841 323362 282236 255130 235760 236577 238387 223031 257036 234942 65452 247034 50845 67102 123910 162846 189177 164380 135624 128353 217224 179956 105900 132154 201892 222058 212313 159020 143572 123369 69985 89361 168205 171333 147392 Dodecanenitrile 58369 97889 90868 28515 70408 14602 18965 37890 24126 110958 64307 21341 57147 37715 99239 54746 111416 36102 54923 18850 59703 76986 12294 97550 32598 36690 55599 80228 42704 48714 27239 17893 92550 66369 105924 71639 127165 47764 68341 26814 32107 77605 10516 52729 90841 64495 100016 73792 26247 12687 93210 76458 48572 49499 23041 84725 75387 52607 18333 87859 124743 22354 23007 41988 75264 126578 22573 63219 85547 29654 18101 45463 70155 89854 52277 139802 44217 12386 97192 69866 49081 73213 18098 41668 69264 24442 55775 23850 22620 69213 5601.7 65624 Eicosane (CAS) 217449 200361 262968 233440 257124 240420 211077 192597 218435 232440 202574 249522 242342 255064 78521 80764 92223 78946 79064 68304 73845 81027 82710 68903 81031 26770 32127 214719 215743 252299 229089 266785 242781 251369 244130 237991 222338 248797 233842 247388 63003 73674 74086 79253 64154 64992 79368 75211 15299 232349 229859 229613 237101 259903 277463 229376 200883 248234 228964 211603 248817 257882 81885 66095 78428 35027 77882 18751 90526 68173 75935 86455 65018 101199 33754 Erythose 75041 49566 35539 17046 89956 21651 29806 73591 38659 37469 20853 16070 42637 39160 136906 28513 163298 138444 118731 20460 63271 115691 33613 29343 49446 111674 75825 18280 32418 11135 34590 42900 37055 70215 30909 31895 51385 52354 16249 101824 95654 94839 36250 17902 41904 29427 39061 24756 24455 23661 54723 45041 19458 37904 26331 23148 34254 130219 30583 19613 26319 35064 58166 30826 110889 138309 83808 125259 18533 50488 35460 32117 117958 60465 33860 75005 32053 19195 58406 18150 50439 69701 29676 121420 44140 33745 38391 76426 45570 32943 20880 89304 11412 25972 51007 22973 19512 63071 25060 58512 26453 44568 22492 29366 148471 91281 42436 47822 25184 38085 54656 41484 45661 56009 14566 55890 21870 72644 50179 64245 125532 34357 27106 18328 54081 37065 65407 19213 44149 31420 64134 25311 33137 24411 71057 82911 26282 92089 70992 23840 105849 63348 27330 20850 40287 55746 78500 Erythro-Pentonic acid 11637 2395.8 7820.6 3037.2 60189 17293 4457.7 3353.4 5251.3 2525.2 6019.3 26788 32401 21543 152324 3332.2 4043.9 7306.8 1506.4 3056.1 2943.7 2024.1 1575.3 10971 60849 Ethanedioic acid 691338 492990 1127818 642607 1070591 578742 1075473 688805 899073 891394 579812 697178 577318 739063 641229 634640 788955 945887 554189 839286 502745 798132 751379 578508 980767 820841 680256 647134 792916 581116 532592 485395 832988 754080 791208 617300 760580 499126 470465 645820 577527 623935 756349 696433 537672 805909 740809 570013 729382 694821 644059 1131560 740949 911206 298449 652104 701501 743578 998139 759676 680250 725727 593529 707597 519095 907140 587687 710750 648937 536616 840571 555064 542727 599218 806344 597864 672219 572476 757093 551421 493456 746532 630778 784191 700446 738612 982790 642189 637897 286261 559612 742471 479522 713889 641422 625633 737247 690732 644492 731629 579863 608721 646804 792481 1134607 704778 617552 814172 506187 752793 991744 631777 652832 444333 482554 807460 804456 726290 392281 666224 535383 843993 696345 786087 800677 845795 569180 688275 578875 655204 665294 585626 991474 948601 586689 702711 514934 606143 546778 634125 799790 692130 604697 742491 500364 522500 571344 Ethanolamine 796095 598978 987572 418139 1164120 510971 508588 641958 740449 536848 982999 1377617 1836877 778816 1682763 659634 1027114 1281197 759580 883544 513445 749718 775832 858091 994113 1511813 1059247 210182 599893 208180 308271 362996 278398 557501 561372 404123 1150875 2024682 724301 1263477 444383 555207 496901 1008404 585875 494408 624615 560718 682902 569065 785424 1031259 1286929 894242 352567 744782 1316720 467253 993786 1244628 1971177 1676941 591388 752015 788988 1027505 1232958 744504 585007 683673 580966 759649 656755 936809 1359520 818396 294953 256602 768529 511850 419570 1900298 506643 638990 745527 1262372 994689 1056890 1552738 291004 570103 412960 362814 518333 599058 686858 524984 477906 1266271 644759 1189714 993001 489528 1102907 1263226 668380 183865 1599769 1636770 1621367 1470823 1303745 677373 647759 709162 570653 571697 265660 635311 778185 1291276 1226304 639691 759583 221125 395070 272981 238138 411746 261071 343894 334019 421326 915490 1061749 1696984 1024856 1279061 341598 473457 530143 630138 562217 698812 480925 375837 1063009 Fructose 7645806 11444933 2829678 13565747 8932541 11541705 7614497 8756427 4439173 6535570 2163767 1912543 1784828 2341269 6650129 5045456 5399800 8213497 11028615 7044535 5230561 4932098 5852022 2896662 1976177 2781314 2122761 6440405 8074105 10168953 11701305 7503177 11700462 9295732 6332612 9147673 2102558 1516183 1979002 1730145 7728424 7630270 8133460 7604265 11246612 10873706 5623082 8281866 3505310 6080643 5396237 8383880 4710587 5826379 10567135 8925961 3134745 8815618 1869380 1961517 1578146 2259563 7404782 5321185 6086254 3462971 5845455 8018917 10294312 9201166 9170932 7297233 2476018 1900702 3217282 2621913 2918239 14475120 7564762 11464150 9172037 3031507 11376065 12737563 9206924 2128525 1566705 2096297 1707888 6618099 10951194 8532505 6433843 6783017 9871064 7899859 10329330 5603003 2467163 7945356 5172786 9256063 8038573 10697920 10847648 8507585 6288643 1727251 1719827 2098153 1455477 5655914 9643562 5528941 4817384 9013761 6325898 8172208 7765755 7384034 3548924 1470049 2058015 1422710 4463939 8146822 9882665 9632674 9116907 5748762 5964455 9178798 7007535 6120448 1580098 1837097 1727453 1865848 7486195 12050075 7501975 7138456 8011951 6226020 5905748 8977176 3967600 Fumaric acid 119118 124662 215251 209497 152309 159803 142628 156483 174934 125646 207037 180826 248792 274869 252168 196559 146944 219149 177897 196913 176621 215132 237189 186067 304640 190024 215541 141457 261669 136897 175141 232493 177468 180144 172009 89598 253979 154869 200299 244963 172903 178965 142933 264249 126418 142919 185398 195537 155653 224942 148914 157294 421741 200666 162737 136844 215503 191940 222034 283042 271140 120668 290418 195078 186187 174355 254972 231755 190677 197008 172223 222690 246356 183972 185908 165722 228503 165563 175316 156406 167121 142500 182004 341036 143690 150943 235749 133911 210755 136905 185786 181872 164312 152080 203894 136264 158216 169101 183503 292991 169133 162932 162043 67242 151237 179574 199420 152780 195760 150544 203500 123205 288316 227906 183271 188761 175322 159261 197552 223036 179663 177649 111532 165848 145365 139489 168863 141410 210284 191185 168010 164390 150300 207991 131797 207165 297726 174040 126810 177209 158908 153663 166376 129918 143695 363301 Galactose, AOM 132878 104816 91548 145321 14700 140096 41154 47828 160904 129368 82384 31248 90189 18082 137870 132727 104310 18048 24306 87770 17046 39659 31769 46263 134130 133436 49126 113758 123309 84710 11803 115217 80867 133746 166744 85757 131216 131288 133067 11840 131518 39223 36652 13849 136700 101098 49362 127393 37295 134251 87283 28021 41384 40879 15345 81112 106887 46823 21135 3592.6 152517 11051 15028 61964 28372 140578 15779 11337 98880 26572 49774 56387 23888 149893 91359 23891 131336 122284 49659 77115 49374 13961 16787 Gluconic acid 54970 27751 41205 56827 21134 61407 5579.4 31380 36899 41008 5486.6 25512 49731 50286 15072 62895 74837 74224 65940 65852 62537 56015 49801 27203 49113 48431 51423 80220 110060 49908 29864 62215 28631 43792 68413 17854 27694 15689 24689 28136 48775 54532 28387 52515 52035 35753 16445 22609 87736 14518 64016 35408 45007 25997 26880 44574 13790 54066 31711 45469 32362 20294 16337 75205 67474 34096 54629 56752 62326 81174 62685 47774 20489 26934 25391 7895026 59149 48673 34133 44971 59397 20527 52583 31071 69828 55338 39340 22674 30714 35915 26379 25398 23365 49974 24961 53767 18566 53584 49090 69371 41598 33432 44553 63252 99731 39023 27511 32741 20908 25410 122916 58054 72496 48972 63410 32672 55252 55933 28611 54517 6887.2 6363.1 29809 19114 42957 37787 56666 20525 42441 32236 39448 28626 39284 39078 74729 38605 46918 38764 49139 45024 26230 37781 38650 34168 20596 33843 Gluconic acid, lactone 84312 56552 157514 19066 19205 2785.2 4797.7 76810 26401 67721 84804 26480 35032 94671 21352 78491 29126 115951 80429 97437 3419.1 18913 73660 76044 79828 15340 26781 26765 20420 3098.1 14224 20957 18960 23165 91232 8569.9 25989 32042 83765 138577 86705 46338 4644 32444 29041 78964 136479 19772 43907 38501 114829 50567 24853 71694 78321 16349 13778 61793 164865 22504 18942 99080 3004.6 7475.1 16379 22715 17295 65534 27565 24658 47023 25765 68140 162235 21533 149788 108979 147093 35078 48956 37982 61186 3066.8 11376 154692 76676 138337 26054 119431 25344 82459 81764 88756 17792 17048 13302 46266 130254 12769 89654 18717 19500 20193 39350 61655 10969 29917 57542 20302 Glucopyranose 15789790 1116983 1413231 1820760 1536754 2061656 1862977 1477946 1590224 2239516 3700903 2667225 2283671 3836695 25884704 5095194 2131729 2254071 2554089 2788403 7998368 20405980 20730411 5438880 2290774 5042895 2631274 2036180 1879206 1510819 1852852 3662024 3517747 2235391 2284697 2156047 3213294 2191288 3231216 2597831 4333820 3957213 5764258 2172219 2149484 2521495 1416789 1190196 1631972 1660782 18170274 1939635 5318920 1859690 2063366 47250385 1286212 3504415 3976946 1724268 2327449 2728952 1564325 25937366 1895862 3528200 2653371 7552782 2377777 2375827 2558530 2652807 2865227 1971272 2924793 3528006 1918376 1973833 2073236 4113633 50375604 2847709 1973763 2267027 1888576 2851404 4354983 3158402 1991156 1562221 8902602 1417394 1717741 2035681 3899819 2540785 6752298 1351879 22494312 5417029 18095045 2230196 1416704 42384697 3889896 1552631 1740489 2442147 2245267 3083588 2891115 46727591 3783212 49279541 1536043 2290675 5295446 3278203 30992410 4710734 2429772 1937598 2464626 2195134 1472648 2595481 1885646 1862049 3856042 5269406 1569956 2238040 1753448 2583288 2659516 2581643 3224265 3009458 1629756 1955345 1724958 1682785 1794220 2265975 1369986 1519220 2682686 Glucose 8879734 11661 63503 33421 13713542 29589 1732973 11765191 647533 214377 72214 15524 10210233 24164920 15377993 21460 1432810 43634 87277 4636474 35741 13358 13319371 2515416 10185038 61075 27376637 29940942 28483 33938 2909403 48736 44187 12426 16437 Glutamic acid 1826321 2172937 6551012 2824115 3902158 4114996 3591643 3254945 9078883 6638146 2131718 4456175 4055188 5839868 7468778 9229444 5424708 2551766 3943614 2975692 2828881 3949029 2753565 4748454 2363634 3006951 4434065 2967005 3550663 2973613 2126338 2350449 1502182 1902766 3889145 2627671 2889887 11778829 2212326 3545224 3182449 2287776 1849942 3682631 4378502 1813570 4080362 2722029 5918044 2891856 4183621 5357682 5010744 4068338 2654720 3396915 8531246 6563888 4468044 5821476 4484529 3769094 2838512 3508832 6370663 7988958 3403736 4484683 2110922 4644443 3688593 4234094 4062037 3298015 3650878 3355646 5963985 2265114 2859108 3140410 2804244 5986120 2187654 2408615 2161871 3905369 6643669 2336626 4609839 3532630 2220676 2371360 2094039 4976313 4443809 3817243 4074804 2794057 4163928 2762478 5053439 2706846 2442846 4684029 4882552 4738336 6754157 7509905 4128244 8822097 3177964 5676395 3239704 4695828 5647903 3351082 6051774 3245858 4249622 2392134 5487604 4871147 3695405 3142092 3325539 3556589 3317358 1747676 2437098 4141697 3361623 2519525 3719938 4515583 2069590 3900144 2541722 1911100 4147931 2324066 5059578 3619769 4601393 5797942 3309944 1507713 2721448 Glutamine 506022 9288688 687186 874419 4189606 401888 4070433 9200087 2115928 12233234 4921514 10248963 3254557 5735793 5602044 2309154 2264390 6940292 2824757 1556317 909098 677871 9482569 1594080 402907 5739728 2574482 4755209 1838407 11888005 2746717 2476644 2683427 8960904 3326108 8437150 1174255 7999598 2667368 3617968 3686333 5424388 658546 1907039 2045867 2598159 19659772 7684422 2473221 3855289 4792095 6268902 5406643 6268612 4063997 2078939 2162293 4864151 3173951 3233642 6510744 Glutaric acid 170956 99145 277570 89397 145547 131503 172448 149769 170682 173713 80365 64661 104972 115944 104441 145236 223578 125351 162479 135680 143747 84353 119926 124149 149074 158670 105352 196617 50898 75661 101272 117463 154191 230039 149500 38194 171235 62183 136553 185091 75254 247324 109657 128359 116002 244971 191451 131137 174826 171575 229934 142564 227276 156112 203606 85104 67442 160218 111375 98052 206373 129450 152750 262544 120443 110583 224251 98298 135135 208826 128373 210062 124092 148839 114013 159303 306196 148622 88018 128302 72269 128777 282439 72341 47058 155626 75679 224011 134378 72556 95612 151890 115516 163558 192944 125449 165048 218359 107249 226042 171264 147213 171660 78989 79750 172876 70376 197033 72298 120605 30735 40660 208694 104337 132733 70429 65097 96144 118698 251762 100354 249192 71050 239242 95011 98227 90917 125654 153342 30411 159523 242755 58302 71519 140395 Glyceraldehyde 6105.3 1875 4168 8653.9 3920.9 4991.6 7077.8 4476 7676.7 5545.2 2009.9 7487 2539.5 6877.5 4416.2 6892.5 5279.8 2951.8 3234.1 4774.7 5789.3 5483.8 2998.8 6950.2 3653.5 4474.6 3933 4473.3 6743.2 2740.5 2892.5 872.51 7101.9 6030.1 3225.4 9520.5 5762.3 2344.3 4478.5 8256 3084.7 2970.3 4649.8 2826.7 5899.6 5555.7 5065.6 6298 4994.9 3026.9 4230.8 3890.3 1607.5 3312 7037 4169.7 6730.7 2930.1 5582.9 6506.4 2809.3 6452.5 4953.2 4280.4 4045.3 3343.7 2940.8 4377.9 2654.4 3441.6 2410.4 5401.3 6261.1 3217.4 3048.5 6376.5 1831.1 4125.7 5734.3 3422.6 3110.9 5535.3 2794.7 9404.4 5546.3 3019.8 2993.9 2156.7 4216.2 4934 1671 2267.1 6405.4 1758 2767.8 5094.9 8040.5 7401.6 2356.3 4381.9 1409.9 4254.3 7317.1 6375.8 5778.9 9234.7 Glycerol 6083297 4101919 9615616 2980687 5328821 3588194 6241275 3163560 4812955 5859758 3060779 11409692 5612256 4217880 7122161 5245614 10845299 8413601 3739024 4107550 7033962 6384838 5515941 3865830 9816990 4822087 7251851 3005000 4710308 4280353 4418818 3465679 3509078 8431127 7470614 2751612 5237763 10354425 3492269 5653260 4214184 992805 7257131 1103418 5532186 3626883 969542 4637297 2206429 3820163 4439787 8667493 4658017 5572425 5186174 6432185 9099706 4983449 5594630 3656628 13679562 7591175 4035468 6094592 5892180 6417034 5202480 6027767 6371321 5113262 4496108 10490268 4850693 3612178 5964144 4920953 11131674 2246906 5960325 2846923 6036063 11165705 4483863 3628083 8653887 6428355 6935038 3871826 5498122 5578689 6881570 3785107 932933 6265353 7295497 1392947 4616629 2912832 7613075 3116969 11506056 6429792 4750255 4757642 7833422 3705924 7070933 8300315 4237006 6962759 5202453 6883790 3997320 3783027 3760148 5853990 4622160 5024182 4413145 4423141 7440809 6369959 5420930 5853849 4243036 3749948 5405014 3576883 8153253 3640382 2870475 5288111 6281736 3097431 5016379 4014299 3653599 4270257 5447726 6770982 3801102 1177217 2338302 3621473 3338924 6232237 Glycerol phosphate 459872 500657 774576 563910 364490 642611 415054 483548 697200 862028 250768 298597 291379 341330 765572 564098 1098264 450163 409533 591784 412327 580470 318496 387397 279846 466870 575438 542759 588423 486270 577065 547354 317017 362777 529228 539364 346125 617066 189960 272513 576820 506355 196420 1018148 745751 239492 530752 575839 934454 588453 573625 401521 562123 609215 495729 730993 682061 544007 479079 385426 335021 365762 299738 299742 575920 603516 415274 598211 507746 464937 432259 361352 290439 459336 422228 1073661 746866 614180 686518 1091195 306993 988845 559112 429678 925744 685779 173274 295545 534265 513824 399311 380133 758090 664128 739580 617268 412818 271173 1112958 500374 546788 747505 779785 749190 852957 551727 795034 543815 369791 580172 229707 736531 349894 406076 312699 471438 743508 363800 450268 353003 341488 667058 327068 1016888 502649 256907 592092 437528 449063 1007187 450415 431100 688933 920118 233733 451273 213038 240916 635251 435793 748968 578262 852433 817839 380386 367044 288548 Glycine 14530243 17859414 17099775 10546480 11136645 12844777 22318388 6283548 11565584 7555685 4098489 9565010 6106300 6060582 12505594 10303715 13594271 8016048 8256068 8058905 9100952 6050400 5919305 6103094 6760487 5565543 7372431 26249715 20815994 20390725 13841459 21347230 15814793 12349294 9778842 9406169 9764198 17435219 7915990 12176969 16054189 13829487 19554326 18783844 11363820 15212275 10314462 11235199 10400583 20838827 9001668 16425409 9825284 21535854 12721937 6488180 11847269 6593362 7629268 4686276 4471385 4146580 12124147 9952631 10694768 13532796 7677185 7614724 7639356 8592074 5333600 5509268 4228826 5374614 7298079 4193531 33621166 19104452 39750905 14328614 12730615 17997212 17294418 10710513 14496940 13085947 8075361 5237753 7776042 19979635 11924321 14195982 14506600 10454158 11676233 13560279 8765343 7891845 19154488 12925156 11385482 11083143 9181938 8044306 9762059 9479253 7732018 9416501 6349311 7623214 4935526 10376394 14418478 7855307 8188836 6741295 10251962 4787890 4788679 4367899 7748430 6762288 5429688 4756183 33852756 21804034 25749874 22693640 20759841 19151092 16894969 12632870 13988814 20579758 5103072 11086586 6890372 4515272 18807831 14272661 12780211 14592910 12647644 18089443 8078222 4954994 8692230 Heptadecanoic acid C17:0 65598965 66289681 78730837 75765128 74793867 74688295 77237054 70085271 81327299 80690481 76651754 84729661 92023231 96053399 85239172 83760882 94160616 91120050 91300223 87265096 80133331 85164324 83264299 94510603 80507024 82539634 86414518 77821922 81091558 76901512 76331247 73948160 77370809 85543197 80877842 80720701 84397170 94004220 83861303 79243406 73149179 74354174 77077342 81712274 79712172 82493819 86916280 68346689 68517883 66757673 72281540 78760546 69744426 81746168 77100519 88765938 77963555 83750787 85537901 82326849 82386601 91706493 77505045 85928652 86715205 90906335 85957654 88340739 91775639 87811296 87201858 84044851 87566391 85543066 90545652 89331335 80047925 75511004 79156811 76089390 73094189 83769966 81531543 83207744 87106219 74992842 83410981 70024688 72034748 69784798 74191846 73726786 72448090 75007071 80216904 84792718 67553984 63584776 73829892 75223332 69055148 76141224 76114461 84945993 80533121 76410805 85179169 81269173 76745204 88889895 92310954 92279066 89717591 88282411 78407505 88378461 90984285 91238047 83588719 89030113 87610860 87282830 82307108 91071664 76688426 78035024 82233248 78340319 71509412 83158986 80964188 80240402 84634973 84323400 74007223 86912201 80928543 80024938 69543719 78809690 76780935 76411607 79015193 83392762 70095109 63692911 71693574 Hexacosane 26:0 338872 317891 391017 391202 401590 393117 337074 337461 352740 385301 328185 384286 384032 404867 131872 121234 155631 154662 161095 163896 142762 147225 145787 166436 145616 138558 163299 24379 18524 351773 349531 393570 371602 427406 410411 395243 354107 372017 374089 357861 375722 388890 123873 138256 143701 146426 150712 142118 141491 142519 156320 155536 145035 139207 164474 157756 23320 38441 29113 384547 376888 359868 385168 386813 420266 355888 344652 394863 364771 345109 395372 419958 144664 142551 135924 137825 152000 109686 94969 143458 160738 162766 143306 134167 156492 30171 40937 23488 38890 39338 37714 Hexacosane 26:0:2 422655 417568 501278 484235 505215 510316 437012 412015 465990 466362 423451 473259 487377 518784 102783 195764 200323 213333 220708 205472 197687 212779 199410 233362 89130 212907 226101 21730 436023 449786 494678 466207 546494 517768 489609 446043 506908 482298 442564 454665 504680 164185 188264 189818 216448 200036 204730 216619 208671 203983 222324 197344 191344 213674 209126 49918 12331 490370 476450 456104 497208 528311 538011 468526 431008 491856 477992 432143 505908 511325 205996 192118 189514 205691 213791 126856 227122 99230 216831 218683 204621 234793 58822 23518 hexacosane 26:0:3 569928 540561 660009 632192 684349 662394 558736 315284 617576 600336 561849 601112 627539 640185 235205 235934 304462 267092 301583 171342 292691 290812 275238 301769 247628 256090 310949 27252 315427 594383 654703 625658 750947 666791 644383 342312 599296 651746 598601 566959 625282 231268 235930 240388 291162 253686 253817 290099 277714 269909 258681 303203 268888 70528 636992 603630 613421 647228 633612 713566 576212 556921 650526 586093 575213 644266 656258 277239 241021 261982 234661 240388 286349 297914 143876 255410 142728 257431 285771 26928 41562 hexacosane 26:0:4 274253 167405 304001 289624 292731 282345 268889 266203 281566 307091 161962 304967 334389 174260 22563 130893 85281 104313 121625 140252 106343 118551 129363 158002 155527 164413 290124 307375 292831 185310 179621 336821 212101 179662 144718 305336 59616 69110 147425 140032 126280 116897 46762 45927 138947 104067 107805 73745 30684 297952 299335 210005 180454 294767 328203 309410 305655 358089 218988 306609 315215 327868 135891 119620 123287 123653 62079 122541 77061 132426 87043 67618 117709 Hexadecanenitrile 20431 20790 13475 19489 4751.5 21206 21951 41197 5249.8 8480.5 12354 29053 52566 8470.3 21312 8173.5 7085.1 35549 2393.6 16288 8774.5 52298 28105 16766 81395 53261 21567 28107 37310 12256 28955 25026 19787 12652 8124.2 9128.1 18953 13281 6165.2 12172 3245.1 40544 8618.8 18922 8023.2 19064 18008 Hexadecanoic acid C16:0 21133276 12456961 26207981 10892346 16210955 13079701 13443276 10686545 16061256 16870950 15152994 33509071 17099959 16423590 19276221 14560769 26245066 24000306 12176591 12880034 18885997 18699969 14906018 18604690 26839971 16723143 24493115 15331621 16750722 16989708 13194079 14607390 8728097 26412689 24231860 10266584 14547851 23065670 18289566 16272403 11639966 13369222 18426119 25247701 26508064 11896450 18977718 17989182 23089888 8520611 16507465 26786705 16006377 13210698 21622141 24603103 24303128 20985254 19483797 11556294 31550600 34038994 18471911 21442959 29129216 18677048 14394593 16198981 24941423 19555117 19023031 33628892 12588058 9186712 14749441 22381725 21403598 10547265 12228497 14901138 12131244 40106960 14950946 13500654 33926826 13913902 19863639 12187129 16564284 18211430 17580361 12069957 13378806 13028651 24286637 18418521 15347064 9271493 20972996 11164341 28267627 20477185 15931715 17065147 28614062 14817448 22816389 17912159 12060221 18793481 11956667 21397286 12474908 18503405 15028738 14862480 23317027 20462399 16302369 20284207 16128290 19833389 18718056 19879368 18962876 10262294 14834397 10354737 12582778 21997659 12275239 7969453 15567848 16988612 9426185 13653291 14193088 12371635 13416061 22185658 19542115 10375283 16088613 24659216 11049000 13740756 21396518 Hexadecanoic acid, methyl ester 446454 350933 377799 491168 400331 374240 161050 457538 538846 213911 399029 366507 308023 481210 938845 178062 480341 517217 331406 443693 212245 313681 192630 306244 255274 330913 325450 476559 643946 421176 395364 388882 242390 451637 318913 339187 242678 385104 231056 166818 454024 490299 347721 765233 444248 345462 193780 293382 520323 435182 437955 394960 451828 335433 660832 301358 392797 144299 408558 189953 441712 268195 255202 454158 391078 163097 384687 508651 375768 285931 305473 280136 351964 343639 266754 412754 485573 699894 98896 624629 332300 297260 411984 178431 298764 282993 480450 300367 340933 430827 256217 404727 329398 231947 611431 369734 579545 464028 417310 703456 915192 243241 496931 312195 440367 342603 380439 509977 377596 327429 388032 423162 353360 376470 428284 276672 254129 555714 250134 280676 535887 361833 449032 223311 359444 253877 205488 361179 297904 264743 511200 229507 261542 313052 444105 205789 291037 256056 255358 295515 241181 Hexanoic acid 282317 295906 737794 425701 448244 386623 684237 378716 449655 508156 400143 354958 366188 402621 453713 385723 449793 349143 373540 437503 430486 470910 486190 663706 410228 465907 248732 698682 254269 278909 371660 325158 569883 565137 391994 400900 432532 378150 419688 297239 428969 262763 448716 198519 335487 265842 250105 527049 385487 311379 497446 327928 644627 386700 470524 665478 469438 623532 337561 384668 368595 284920 459271 346245 535159 389648 473722 454979 377230 422679 403675 387622 481380 585701 446765 433478 246882 428440 337203 371252 574369 308928 336590 470025 423457 505581 368242 414952 250080 258910 341356 262994 240208 343693 355490 347683 288136 364207 360716 375274 457843 350684 466051 931962 361523 476124 410838 284708 438710 474480 417785 411464 453955 350183 360746 487070 430178 438577 354737 559456 666508 408810 736436 563522 363091 228932 286201 273291 476360 347205 334181 311894 568198 396146 405711 469234 398750 263855 223395 313627 316382 344523 371790 320365 214178 424206 Histidine 370410 248778 482154 372158 383413 572543 203586 702663 546122 495926 708733 713540 482996 821289 538974 732243 537716 616269 482870 661796 449024 521603 659208 630767 514551 871575 402645 528896 438067 508355 366819 318369 411998 249286 314168 431539 331113 402994 399433 341040 380218 414399 476241 413931 321553 466467 256139 574675 384785 293246 657358 392057 713766 462437 491356 855734 452344 279251 484577 668786 702693 444830 542426 615799 571361 534433 607466 495895 479407 454999 471265 490540 422619 731184 631951 715176 342255 473825 294475 336266 1027319 373501 339878 478788 463990 375083 324779 512773 397802 364353 372307 532748 425469 633804 499403 331765 295646 462221 389046 453280 442703 464236 417950 834188 513359 671065 732719 311472 767913 543989 533772 708920 459012 429964 545283 530241 436143 249182 485914 579826 881636 555627 605077 739187 178841 434431 439840 284451 643855 352206 342035 396323 670893 420556 575352 383725 414152 384790 323701 460829 260211 572043 732259 464967 255200 350378 Homocysteine 203601 234558 346923 169664 218523 332504 213725 259722 388562 276337 313935 453972 484328 387858 459756 338875 335314 316076 353294 325263 321974 254030 273286 317102 218833 286141 365490 149954 206978 152758 85755 174072 191318 174876 215267 211633 255412 842285 214279 244227 142984 151560 181773 232346 210691 188919 239490 169762 298856 184514 192449 255979 233108 314813 314621 304247 461170 297608 340661 349153 464226 451452 188084 380361 373623 416556 354597 363697 364014 280490 271415 336831 308420 216199 397454 283140 213627 153214 173182 158199 171763 336816 97048 174113 236863 175538 133192 194855 270761 163292 157652 167004 233627 246946 106543 237259 186064 153160 255925 188563 286785 289091 241932 343090 430575 298848 375809 405124 296210 523185 302789 378836 439027 367696 252740 304346 314368 286050 249416 384467 342042 372677 121825 221079 141778 161261 174676 180782 261878 227765 184080 182563 231948 284161 198587 280313 259364 237723 162078 181144 239367 250086 241399 293576 174102 142619 192583 Hydroxylactic acid 1027284 826883 1288945 634265 1042541 996902 777448 1144071 771265 1330236 884729 852275 1250085 982096 1308207 999048 1674764 1573690 865281 1266156 1121886 1336829 1079538 1174469 2285572 1388345 1450936 1233550 1266517 1279071 658856 906881 1366638 939702 1018636 710885 1326374 958528 460938 1408504 1245649 701946 1815619 1396005 1295884 1242368 1785336 1190010 1589394 492772 612838 1520516 1294397 2241179 1039778 838322 1510559 1216888 835670 1430461 1022651 1028332 1262187 1315390 1227981 1722879 639368 1230762 1075932 1022075 1506351 770601 948087 1187537 1251270 1311242 1242680 844856 1427866 1057962 820869 1675009 1097374 1613802 1027103 1339231 1497861 1369791 1548275 899912 875889 1182077 993476 1430621 1526882 1396221 1424870 1018489 1246215 1086408 946126 717889 1193336 1138618 1028253 1540199 1025819 1279235 833160 1527323 988231 885573 1261952 608096 930440 1295585 1730698 1153602 344407 1325683 847959 1455029 1280286 1563595 1578561 1685206 833544 779513 1217190 893432 890344 1138121 1531154 1958751 1094830 1524735 720390 866307 709952 1627881 1314894 1257667 1240405 1709181 955814 840246 1074346 Ile-Leu-Lys 22971 24945 43307 1058.8 757.63 140457 35861 1126.7 13147 1311.2 27602 1112.8 1968 1766.6 30012 1770 3186.4 2107.4 3704.9 1117.1 856.72 39972 20458 41705 2813.2 1203.7 20767 14731 19707 1487.2 21470 1751.6 1187.8 18888 40128 59681 1606.2 23211 9134.7 4828.2 6223.7 Inosine 88806 46957 59224 43252 43395 40473 45796 65201 59427 106659 38768 87756 38534 120408 27816 27797 7787.1 59321 36401 21859 89397 73758 155196 43537 58303 49736 154247 22672 25993 43298 42251 43716 165796 26763 22348 161200 184451 52799 78295 147588 192707 96564 212651 24155 49283 116752 19636 23628 96188 95369 54082 14206 35268 160304 130921 130340 55490 14492 51242 95722 25197 76088 60090 112169 22479 60103 87898 121855 48564 44545 130484 12562 21606 44890 4609.8 71018 188484 54861 227164 36166 58455 29255 178423 31281 121487 24550 53515 22948 91082 153308 24662 49225 46296 28055 17903 100358 35914 58322 Isoleucine 5313300 10301257 10226650 12611279 13409013 13915083 9214780 8691455 9954026 10733494 9596815 8294373 7828523 6737381 6811798 7088611 5420529 9134461 5008160 8414959 7647799 12096247 7694357 9823076 9757122 12708411 11661596 9571353 9683576 8082897 7504525 7873462 8975295 8274973 7178827 10791844 7210800 7171978 6961658 6842602 8189862 6112086 6553862 4893016 9634605 11120069 13600349 9393938 10434517 11465876 13371642 10036679 9705836 9153268 9054007 7868860 11386870 9926136 7686244 8376443 8494778 6223235 6171271 5180233 8083340 8611419 8069792 6132341 5505977 7232920 5750297 9972496 4640541 Lactic acid dimer 47620516 42040889 44797392 30888747 47064323 3949740 50057860 50639650 4554829 49859942 47845190 25597591 59367223 4061442 44173305 4723406 43314605 50146374 44762012 39685021 37029448 44242686 47742346 27807558 49737025 39019928 38848131 4726760 38780132 4232089 33735822 40036108 45976837 41641428 48075521 35934456 45035101 49663574 31311752 40074137 45101746 48997851 42140482 32505546 4611070 34797727 37842304 3019564 47598920 49264092 55669671 36409263 41681830 45365755 43573148 43550370 3271293 3010802 3664379 45945684 46699003 39429536 40372392 46502405 39203226 28591894 43458073 54873008 46826559 43383592 37859428 3088859 44934530 41984881 47506176 46025024 34964253 33400945 41401421 44639218 41519920 30697481 37987608 65338708 49188178 54127059 48398491 2895178 44555801 61206428 39635766 47510865 39744816 48140935 52700560 42571910 37494909 38190008 40532211 41634097 4270369 3728412 35827648 35818033 43914015 41211695 47820262 35160143 51772413 39002892 37430597 31497690 37388350 39872628 37699774 44982388 28966684 42330612 28422261 39401514 2852791 43671147 37450379 19172615 39390763 41180823 34020540 34822456 36875623 Lactobionic acid 47421 3395.5 10115 7658.5 209667 96591 7282.8 2565.9 197274 169831 10225 1286.3 46516 2234.9 41193 2395.5 7777.2 220661 415904 89334 182260 21380 2299.5 67331 722.54 18116 2766.6 72252 657487 61053 53602 6024 213897 211210 1385.1 477158 562372 5352 361247 3245.6 77248 7223.1 248433 4597.5 4977.9 50917 123458 3067.9 Laurate 492537 181963 472790 109999 120164 386130 170712 243273 94213 178579 364915 260095 346559 118903 326516 163383 246064 147222 158361 164324 528299 127652 115690 534189 77890 140272 144199 164831 176989 170266 224502 131924 159769 215187 845055 504007 605582 154815 420772 79833 302763 112136 209420 121861 139326 80193 216803 153246 842540 116553 37497 142611 130304 287009 Leucine 20409766 25968885 37092429 16351965 22662227 29684559 32684721 22823855 35459154 26806022 21703790 33606120 37275161 25358588 43671560 30440847 37035703 25510971 26016983 22058222 23879050 27015284 22042148 23910422 28437074 21413169 33814185 15454627 22380793 19398357 21385582 19939343 12279222 16178330 25191549 14860781 18915225 105491159 17520092 19651311 13828124 17924543 19692969 15907889 13285792 17151359 19000755 36791512 25992470 39512599 22752901 30002236 56188621 21406863 27417648 24941068 35810866 33036905 16974558 29604111 31761908 29299514 23529727 29074091 18225111 23899589 18939702 20869917 22622624 17122916 27207990 26836189 40886788 18827728 21366619 14274039 16740639 45535586 17925671 15272837 18841928 23107989 18230572 19109924 32996889 21837629 19240610 15244825 23876757 25703009 13441588 14825996 29389400 20561546 32295354 22688345 23175849 28447616 36556213 26693618 36031507 40517907 24387775 46366091 22540095 32895651 29547889 22453879 21050285 22897477 24671955 20547978 17766682 19425663 24481785 38392002 21798415 26238566 33131023 24722699 19250859 19649969 16625213 29830318 19215137 14607892 17498771 25330510 17348690 25069166 20582428 18108822 17829839 15556719 18153077 19371199 23056527 12285795 13200120 Lysine 7982062 12287842 15012907 9731009 12153859 14143709 9977442 12251727 19357160 11609508 11267829 19268005 19768289 15755735 24504323 17390780 17412544 17660046 16934277 14046634 11355328 12289880 11225106 13463908 16912524 13701887 18234580 5168286 8226005 8409877 9490753 8687434 9828928 11076790 12943224 6870552 11605602 67750261 10931244 14158822 9203471 8012862 9980930 13487600 12316311 8667237 15176694 8862813 15314133 8925067 6961419 16532270 10204750 16058969 13086547 11217292 23350066 13595762 14702524 17051035 20195075 21057549 12902680 15315214 17381174 18134872 14024357 17238825 13820339 14189804 11324648 16995144 15137294 8826827 19901083 11961838 7429004 6502304 9937668 7889925 6616880 17747746 7957946 9854790 10919105 10758866 13855669 9170114 16691830 9758181 9984235 9168173 13191507 13527543 14721160 13592306 10243225 9626409 12711694 9394724 13130318 11639045 12310147 13080780 21328500 14369014 20464017 17934848 13245832 21416334 13874928 15881120 18304564 14023616 12136619 16479326 13991537 10372092 8724882 14849135 15896510 21571880 12658832 11043001 7457685 7641895 8107911 9779905 8587613 14238963 8977513 8739776 10828600 17001228 9928886 15629754 12279309 12099439 8125207 10994502 10527701 10378942 13135502 18660699 8524057 7772985 7186009 Malic acid 54226 45428 51265 37819 46239 39514 60664 37024 55692 84861 70790 67353 57800 35160 91843 51355 64612 84216 34608 75445 61101 55733 68427 51739 70416 71953 74210 38588 69597 49802 29178 42671 26162 62942 54009 30368 51560 56187 52176 43199 37228 71311 81850 60192 70025 17839 76337 87232 63131 53822 55973 39552 56220 75157 36138 59388 66585 34713 40730 49126 87398 75757 58179 62131 65514 64980 53532 52584 61235 64713 51441 92748 24333 32441 28303 34970 49839 47381 77768 32954 54284 72251 32046 76163 55358 40254 44056 49685 40970 68577 55238 38030 16451 52315 68074 43704 21038 37444 186919 62008 69607 80885 45185 56919 91371 49639 62237 63173 63817 60156 63481 77021 51495 59019 66816 53961 37898 41704 53161 65634 66163 42976 53764 45590 55104 60469 34415 45779 44564 127699 43753 54164 55053 53690 36153 61077 33998 47574 52003 57035 73950 33903 46178 47287 38499 39036 108298 Maltose Monohydrate 209389 24750 45533 33119 89813 55412 47280 18666 46890 20570 21644 13904 8553.5 49730 37611 14279 72022 3810.7 16075 24365 41042 41556 65524 14382 43084 34908 186212 29022 8457.4 28718 31463 44699 27878 50050 29289 8568 32915 68133 90231 138723 24670 27889 35950 35996 14366 80631 40055 12763 26693 25661 24838 58081 83773 42229 68313 18131 14082 9464.8 30623 42140 53497 22240 22624 48643 31056 55504 39016 37486 15870 23878 25067 15736 24557 36059 9103.1 31614 51706 17919 10958 43758 13316 67946 61566 19951 16577 33378 33666 63777 309422 31807 39389 6363.7 43920 52522 80679 28025 8057.3 24419 33326 76009 35612 12238 26020 46075 8723.6 21431 39544 56734 37597 47191 36889 24994 19592 94217 Mannopyranoside 50558 52493 133632 55689 79624 175708 210554 53897 49400 20605 127452 338106 52647 26110 249550 65220 64734 34071 39920 776178 50604 144973 134754 330416 7159.6 308848 230159 45289 166174 41621 13505 71295 103715 37349 37316 Mannose 122625282 112209328 118196836 126041525 145593403 124411945 116528750 100835908 117075237 123688842 45883718 105487772 29691092 52770047 144898867 104321473 137155266 107892835 146230297 42085998 94207976 126479810 126160692 125232675 123745901 135675593 101955168 111900520 99537713 128575040 116208291 112369302 119958284 127132231 102045514 86501613 119657257 132743897 120651874 106814260 132048028 106668296 100826287 73777227 82870240 119978290 112149185 143284273 125031716 150652113 6630269 114255731 110330126 121443956 43506795 132853646 130455763 135837910 123023113 148371030 127929311 128732174 90111649 128168240 111771098 30341710 130269346 104942979 123147486 86397300 103732847 122328008 99304157 113141775 102351870 87982055 125425000 100801355 124589380 102477519 129120271 99774420 15856183 6937429 121151287 114625437 122575501 6336904 123032912 103940362 112981550 128700346 119507435 115766055 138580933 119908878 162153166 49084200 112277292 122078356 127318194 134007901 135802606 103788518 116696496 105804989 113819715 105132696 120920106 110132135 99631618 97254392 116785381 113641963 118559769 124049333 103800917 29705824 135494765 107115628 85807335 129914962 129664328 119956559 110566235 73766853 115835108 methyl 6-deoxygalactopyranoside 15946 2586.4 3102.5 5907.3 6512.4 1195.2 41043 24678 3617 7497 17287 59843 51041 9374.8 1161.4 10879 1503.1 8384.3 5437.5 3653.3 86524 2896 2661.2 81739 3365.2 19426 53357 9738 8364.5 9529.7 240627 17653 5936.1 21166 1131.5 64155 66437 159005 17049 1898 117799 142111 2865.9 4143.4 98430 15003 38633 3532.3 Myo-inositol 1567062 1569571 2395572 1069929 2065922 1892652 2636984 1892452 2401363 1752601 2397646 1808892 2618666 2105207 3695483 2082772 2857728 3059050 1936100 1040069 1309840 2631355 2042680 2144418 1955099 2237787 2206958 1390897 2375828 2355640 1601003 2130937 1419600 1835315 2014299 1954036 3029665 2518448 1695374 2575476 1979244 1481257 2237189 2908928 2973577 1966576 2275149 2080867 2428116 1589398 1703163 2959583 1981366 2875173 2124143 2161476 2295405 1972943 1919344 2056927 2505414 2916813 1923012 1872853 2562750 2337188 2708007 2274241 2209687 2606232 2856171 2377674 1615424 2184430 2744716 1887437 1647700 1481188 1853543 1997766 1187600 2336064 1387636 2498107 2621477 1557640 2872176 2418192 2377112 2455052 1779864 2101050 1936009 2595929 2878079 2134996 1671345 2395811 2079758 1834409 2045466 2355717 2266576 1805803 2788087 1817222 2547675 2302005 1919115 2072908 2468119 2508272 2567495 2069421 2119540 2186766 1898944 1909495 2378207 2769064 2468148 1825488 2475265 1479630 1502813 2008241 1707665 1295731 1780159 2030232 1535865 2255212 1930381 2851800 1745471 2596523 1747868 2659857 1262060 2769859 1848356 1656666 1948429 2625218 2170165 1881405 2443251 N-Acetyl-L-aspartic acid 27012 2085.2 11688 2980.6 6886.8 7943.9 15372 23812 15514 2386.3 3458.7 8843 12128 11584 5012.4 3276.6 24735 3864.8 2676.2 4335.5 3725.7 4491 4067.4 10135 47978 3191.1 4268.2 1875.4 2571.1 1339.1 2197.5 61866 55067 12550 4371.4 137744 12364 8681.9 2295.9 12258 4163.8 8850.2 3514 86766 11883 5971.6 9531.5 9865.4 3207.4 3417.1 1410 3780.2 2059.4 3266.5 5706.9 2287.1 16541 39835 2426.2 3704.9 2406.4 4452.7 1521.5 9890.2 5351.9 2162.2 8419.9 1787.8 95436 28008 64298 10500 4277.5 114274 23479 11985 4141.2 6834.9 3063.5 94626 99020 10055 5465.6 21207 12372 3539.5 2813 1530.6 17279 57129 1855.8 2350.6 6247 1347.8 1953.1 1092.5 3949.4 4771.7 3519.3 3168.6 1666.7 2229.2 745.58 Nonanoic acid 106570 99422 120175 91217 109471 146220 110680 143571 138448 41575 105288 124598 125141 119043 187114 104981 97821 113850 134109 102264 98362 82760 94341 86206 131585 160030 89411 75476 85574 123916 100892 79882 80418 113155 162619 93546 101590 65307 57589 90893 88411 66553 64198 77609 73448 104559 106639 85690 69217 77757 140406 116461 96672 95138 121054 141845 96445 161484 84356 68758 119169 123349 87536 123752 109373 38132 77227 96066 139275 134565 143463 144591 62645 57523 180190 146308 61720 45685 84729 53355 96707 77927 122784 77244 194560 96797 31614 53250 37738 79964 77854 109065 62746 88090 120732 67402 95248 103192 145568 129791 130401 112518 114575 146146 165017 125488 143967 160469 67760 190197 71412 115858 130874 102671 155535 126511 129073 120209 150444 115984 132178 124491 106087 88484 118166 110516 82261 55811 94223 127126 80370 116547 92119 82416 91392 58730 122213 65193 65719 68873 90998 80491 126454 69720 117119 85228 92602 Octacosane 28:0 225937 216560 274682 254276 272713 267789 226168 222213 245801 256068 237593 256955 266456 275961 70604 72626 78320 78754 86978 72598 74197 82864 73432 89782 69776 66041 93150 22257 233184 246719 268311 253501 301821 276685 264054 239908 271139 267556 249466 240795 267443 76008 67258 79788 80605 80837 83851 89168 95740 75901 76023 81867 53970 90211 262561 259800 254186 264380 263114 288361 232032 227721 270807 252230 247578 273990 281910 75782 73428 85050 81113 79893 86999 94368 85274 78327 94086 86641 75678 82356 23006 23060 15145 octacosane 28:0:2 361311 83952 360603 406585 384392 305251 178353 355028 326594 343540 373653 386116 174579 147467 149236 155991 210189 385702 390203 240057 223128 371232 74270 371227 185826 353025 224775 345214 133288 138618 159807 44668 155337 61337 59943 384864 391593 197867 44900 394024 404849 215499 335937 357165 239560 191388 135639 77958 87998 95442 Octadecanoic acid C18:0 10560829 7555332 12341573 7049079 10022574 8539906 6898812 6313798 9023742 10087973 8611875 14903888 9789975 9253100 10824620 7028875 15224759 12407056 7763267 7425984 9025258 9176689 8166418 9519277 13741865 10142110 11635108 9650792 10306620 8410315 7251531 8187372 5909351 12186147 10309069 6947767 9180567 10814690 10161280 9104983 7833881 7572953 9110865 11787617 11169829 6845133 10892658 8874155 12382674 6084646 8786768 11290981 8502505 7447173 12232341 12033424 12665221 10124750 10486150 7579095 12218194 17255535 9809469 11117793 12693454 10038562 7796177 10177520 10896784 11715381 9812700 13403026 6969956 6609403 7537939 10270593 9314468 7563656 6791498 8789196 6688865 13004860 7976784 8887172 16350434 8149473 8738505 6703137 8999101 10052981 9882199 9077061 9670243 8737241 12530612 13135776 8808608 6025035 11623502 8582227 11139619 9671132 9110336 9163819 12138247 8219033 12611720 9774752 7421427 10895039 6985560 10423039 7906096 10511792 7769689 8427659 12087800 9462416 9558643 10270383 8024550 9602043 9907919 7878930 11727303 5450266 9948922 6232601 8868223 12908984 6932102 6586074 10203228 9941275 6616624 7352754 7610061 7532472 8995020 10668823 10622629 7967659 8924980 12786739 5997942 7975474 12039428 Oleamide 346447 494702 4073973 2510219 205292 1118115 128579 233035 265055 583337 215958 375536 2826114 1590517 96734 50920 428335 2310173 1567464 1616958 890959 454798 858849 88392 63321 63799 998573 2306897 90113 462388 125316 599501 655728 1314707 212357 87564 150482 178117 1327120 318048 1208786 161358 1600878 1063442 2429464 3017969 2726586 118783 1002111 190653 216716 237668 1125812 739233 955205 134247 2003055 903682 94372 203093 424802 2420951 1241119 1962282 383279 16036 85857 587198 2094072 1732188 230979 100154 1212948 11049 130301 808940 137881 1107680 125282 1892563 209381 127954 2097443 727588 496189 65367 700134 2076784 2055451 3140357 731389 138896 148927 302181 1895039 1062248 598282 368959 97259 1118329 1129202 297876 955305 40402 46648 42212 1111366 276140 166523 166110 130158 Oleic acid C18:1 4076.6 4598.8 479.01 2786.6 754.84 656.74 973.45 702.14 7717.5 1365 1050.5 3626.1 2026.6 1950.5 2796.7 1020.2 3684.8 2503.2 1932.9 3533.6 9718.3 1935.6 3148.4 2372.1 2098.6 1735.6 662.37 1475.3 4011.8 5127.5 898.38 1120.4 2630.7 1241 799.29 646.98 1285.5 3404.5 2758.4 991.44 1282.4 1030 3360.7 2489 3474.1 2430.8 4610.5 2620.1 4948.7 3002.1 5227.4 6278 3225.2 6434.3 2512.8 3627.1 1300.8 5597.5 1337.6 3229.5 2751 2274.7 3361.7 1689 995.76 1077.3 988.23 6228 1896.3 1607.3 5401.1 916.85 5604 1205.6 2391.4 1891.3 2381.5 1051.3 897.66 1478.1 912.75 1775.4 2280.6 760.49 700.66 4282.6 3889.3 1770.5 2784.4 6581 3399.7 1406.3 989.28 1392.8 4152.5 1083.4 2670.1 2265.9 2205.6 1827.4 810.96 2269.8 5679.1 2553.8 1580 1586.5 1456.2 727.09 2112.9 641.99 2673.9 1366.6 411.92 1850.9 3188.4 975.68 976.14 3304.3 2715.1 1146 930.92 1872 2640.2 902.47 978.41 Ornithine 8456166 10631446 16779285 5543113 13368934 10778488 17898198 14909331 14701029 12088438 9634937 17990981 22204022 8487181 13480769 12026171 9303450 12827772 14682799 11845849 6530703 16538059 6901215 10486689 13650789 12719146 4325574 7035413 6570237 4875964 5981873 7695934 12980298 12010915 25867463 11294696 27863206 8002438 11285875 6428314 5295283 6888324 8753146 15268965 10537581 11047991 12712045 6455803 21324942 9809916 34439676 11219472 9650406 8995826 14867520 15191607 22697149 17392634 8507459 13446428 10987884 16903555 10043101 9990180 11993629 13220078 11497180 7018231 13655933 6141813 3675626 5839843 11583609 5350412 4351095 5786983 9333460 8227896 11191746 7534420 10238225 13776376 9797779 7066798 9219859 5519593 10125276 6479431 10628582 7149249 7646550 15597698 9046725 11123151 11006043 8815551 9302123 18010351 15013860 10274001 17371653 13389318 16997565 18554354 12246756 18309544 10444932 10941919 11339236 8925151 11092353 10438719 16649982 12919444 8700207 12555277 13134900 8767553 6309731 7000804 9551141 10605969 8641157 13838070 8911226 9801041 6292518 11151253 6610486 10236738 8213342 7617561 7442523 9061845 9294176 26995967 6042251 Oxalic acid 25377799 28962590 21064916 17583235 27709439 34122471 30261314 28750352 29183292 30746902 34209999 26436009 16724176 37029428 34491267 26563323 26159471 31160927 27508774 27314545 26805482 30287909 24485667 29310999 20200294 13253465 12768713 27003446 6933683 3135206 26182511 10453100 20413909 21270515 24392176 26848275 26522990 30788910 26524300 23903854 27767309 32780855 30003414 33791312 12528925 30342145 29850097 19475590 29352087 27317770 27537124 24393804 28766941 27115147 23491032 28869772 25551094 25462756 11923892 21750251 26741461 30194784 29748366 16469205 29102228 26318976 30561577 31018732 30458808 24413337 33548284 30762946 32482192 14615250 27937795 28284461 26464467 21648971 13359756 23853460 22984203 23326134 30452072 28330472 29382258 30462751 29167029 26351638 5494455 26959474 24461716 11102609 9089031 Palmitoleic acid 229743 54973 71130 320296 141888 257270 31952 103911 128961 91317 126319 82911 43121 187671 33305 63082 102786 190074 121299 133217 233635 213466 157713 256840 168759 101532 81743 95513 209852 140991 330965 85287 177796 108684 51670 44594 225175 62022 119237 201828 107372 243087 154509 Phenylalanine 3325881 3682833 6476930 2840054 4471094 5044229 6614838 3272009 6820234 4540284 3589549 6750123 6431297 4728768 6609389 5430852 7019692 4704831 6734068 3938449 4905592 4889109 4252747 5695709 4603347 3963982 6272810 3020548 4920057 3772259 3313210 3128054 2497445 3194761 3771255 3128839 3919869 15433529 3131637 3891453 2910138 4794451 3470036 4671749 3893664 3233084 4428282 2416759 6500943 2935226 3281189 6946057 3977894 6174481 4065507 4890837 8770144 3986397 4201176 4404713 5977756 5247303 3732290 5870597 5198702 5162434 5342229 5245389 3934982 4700869 4827574 4326541 3940393 3176524 4923128 5089765 6937233 3080044 4670156 2652665 3780598 7359314 3807570 2648012 4201825 4494166 5666920 3500349 4462158 4012610 3001458 3125792 4558389 4382157 6309440 4640388 2956987 3162164 5050820 2983955 5030315 3977084 3454138 4608337 6796612 4225517 4985408 6772215 4277725 8410145 4858129 5480192 5115517 4485173 4203550 4217348 4627554 4186346 4300273 4331431 5218036 6389946 3834004 5679303 7014898 4406532 3713262 3991867 3075147 4767180 3401377 2707889 3745343 5774576 4070341 4616647 3329645 3441807 3318696 2794521 3689075 3984908 5692372 6910119 5288339 2286202 3353818 Pipecolic acid 107570 61669 98519 104122 115090 112327 146289 111562 129570 116482 126595 103528 135576 142075 227193 146073 159156 164464 162422 131931 358383 145330 121969 786805 103680 135554 98480 96317 119617 101736 89743 92530 104242 157563 109403 629053 126410 153680 101774 106273 94216 106923 105348 119606 127366 380386 118055 1047498 120227 126147 123352 908879 103599 106731 130178 147455 104770 128196 143163 103561 70843 145389 144350 138402 118884 132320 136220 132642 154730 81517 210480 144367 116137 123239 120469 126431 218393 104574 167934 107550 107393 115431 591215 116052 124889 52409 112189 102684 129724 170208 97951 114328 92932 98658 121294 119889 104715 112074 119036 114592 121263 120749 107960 117550 152080 107573 132231 114821 101453 139445 147239 118121 305463 138522 122573 136544 64310 806087 127008 191751 136722 87386 120627 110429 87757 109545 130500 98513 111828 96058 95520 59379 102728 305453 97186 114632 98094 123161 109894 103583 101392 107948 108545 99150 143860 506719 128715 Proline 24981021 27702203 35216747 18805375 28435996 36109458 19103345 27879285 31154855 22526549 30726340 44435753 39820465 42375620 43732769 28081728 35432618 24641748 31354599 24840118 24309783 18961375 32580379 22903212 36438381 23619661 31513800 22809069 27198969 16869960 27164914 16963430 15957987 33443478 21388241 28519617 19346906 63593288 48653326 28474546 25985459 13703755 23987012 26285047 33754053 17232704 26009150 15987115 28667320 30688299 25106835 25637623 27334198 36132600 22503576 40718986 43083218 20981567 28366968 31038033 35195613 34580930 30314831 31344033 33770773 25667436 32312737 28453548 19559693 23795370 25618526 23011707 31121558 26720169 31575584 22860552 24294777 24601488 22113729 13524507 24583277 42810537 29266281 19904836 28383566 19286774 18860483 24972408 31940463 23994969 18055614 28651972 19578573 19759488 22236093 19881603 14953126 17443286 28105285 28314942 36922710 35903902 23587172 20752281 44535814 53149864 28660744 45310719 37303018 41610588 48895294 26209294 24900063 24201031 23449859 22422984 32411511 19807355 28542645 38364340 34419561 28648478 29003406 18467320 29297916 46200343 31964430 20096892 26321260 21901802 31267201 27747842 32215846 25517533 15745919 21656922 21673325 20504367 24380036 17393247 22295007 44938093 42143613 28171545 25742532 15621972 15161028 Pseudo Uridine 151463 142920 185310 105716 149855 126080 153106 136896 164590 137215 145402 168408 180672 197594 242490 147555 204270 293228 183119 191648 122427 166148 169676 157291 146927 115608 125116 109409 161129 113495 120584 124286 118320 167392 123563 172169 203979 193753 161683 136126 158205 118708 134363 131493 150685 158285 132715 124803 170388 119443 139311 200076 139010 177854 159444 238566 153213 146116 143534 160339 182449 214710 187084 166848 196095 153217 245845 168058 222072 218979 325415 198156 135905 115291 158822 108920 114040 110340 88902 129584 209313 127559 142193 125580 139217 119020 210051 126104 144232 132090 133193 145100 150194 186613 171329 140818 172505 194623 132503 166460 147707 135269 217531 235327 126390 180390 134742 153898 149099 202106 212832 221290 228059 170502 183294 168457 94879 257907 208223 180674 126072 140198 123799 135685 120178 95178 103147 120442 154284 91708 135334 156814 153834 110067 159029 136778 195250 139536 134016 121162 138275 136992 119892 163538 114938 201542 Pyroglutamic acid 998598 916668 427566 1019095 1619686 1468299 961442 1100941 1437872 723222 2794369 1063900 1274797 1139551 1075048 1694605 1295092 1362644 1049390 1221338 1178337 1051796 751092 935564 1069707 1108041 1928044 1014207 1193972 1099319 1518547 1910920 781772 912663 919454 895098 1294288 1726125 1339022 921662 1146611 573999 782269 1653808 1311699 1123362 1715287 1423713 1749252 1098563 1019902 703673 1032283 1414668 1020922 1114032 1212288 1001942 1355215 1531659 1075962 1635389 710963 355155 1148677 1354500 1286285 273759 1487337 1051302 789134 1718468 1071472 940140 1107152 1184841 1276308 1176201 1214073 1091730 1361835 1538487 1083457 911971 908548 900436 1373361 908580 2056602 1333231 1257822 1104472 1591600 1460905 1112571 Ribitol 41392 45258 116808 52100 106023 103462 30578 96835 289924 47755 129197 347422 148650 378415 79636 483227 70425 148857 65175 23117 247039 65005 106720 126781 129369 84892 54802 100340 297998 280437 233193 132517 242841 168176 219362 39662 102938 71520 286487 55550 252287 59419 87003 62733 344209 21114 43458 31250 343271 71937 48427 26834 97576 66075 333805 28157 275058 37827 371213 124851 64985 83474 63545 173543 123828 144079 60492 139878 177339 28202 85272 351018 37010 48403 45320 214243 357699 138127 107422 119062 120686 269702 250707 40504 153012 249640 48854 78919 41526 29311 22324 60045 142345 70413 239590 60080 298347 120812 163449 51307 318997 27149 198611 127330 106735 502194 47819 63637 104324 142447 82562 118915 299533 118236 85116 355199 297127 65483 349701 263133 229090 106395 118053 232170 43453 121570 51415 95791 259913 24946 71249 23114 35832 41626 321079 102041 68571 310646 270338 133891 251935 97039 222895 342041 Ribose 1759619 2332782 891501 3305272 802026 3834440 1648518 1619026 1567291 1882704 950109 617746 892406 1342416 1333625 2255823 2293151 2412987 2628370 2619148 2126822 2082047 1585477 1783242 255060 2023102 1074815 2141187 1389882 2666769 2293727 2080685 1648634 862211 1294984 1838411 1062889 772343 818788 856261 2765730 3179163 2115944 1916124 2870022 1214487 1401404 1347466 1171532 1067059 1843147 1128322 1305346 245447 2715217 2075432 818315 2905657 926533 751569 812309 852398 737003 2326521 1961075 1685044 1588218 3119155 3181892 2142500 2428898 2090915 1523568 1317480 1553121 1704462 1049113 2356664 1276428 2066562 1404818 988508 2261915 2666619 2005230 1015161 569425 852194 760584 1777271 468293 2403990 2081115 1616876 2444969 1834217 2092943 1223384 655999 2309270 1223056 2910841 2441361 1325310 1360686 2244399 1957821 777706 698695 977659 563843 1362476 2310185 2295577 1976171 2059792 3156112 2283584 3421466 2105572 1997353 639663 1260263 545224 453046 1019455 1787544 2231754 1824987 1505567 1146444 1597685 1861325 1848289 786010 1126394 982078 884258 1922850 2796685 2559390 2088719 1644179 1645563 1430411 1847934 1592272 Serine 8058203 8763363 11385083 6164223 8167829 11092853 10344293 6621984 14999600 11840820 7817286 12318995 12962114 9177441 14813421 11666758 12002637 7789881 11152670 10124423 11071045 10304105 9788490 16691175 14767299 10928605 13689027 7930374 9164432 8616836 6611975 8320552 7398056 8331073 10225835 6906122 8225952 27132271 5702265 10399949 6795564 8731287 8771837 10675016 10599785 7529260 10588309 7288022 11730485 8038445 6704977 11336843 6811221 13171151 9722076 9192279 18838430 9444834 10161590 9827545 11180242 11245952 8683132 11393278 9110170 11770905 9391340 10552945 7799961 10188837 9454909 8362679 9228847 8436811 15022000 11601212 13085490 7288443 12387014 6993622 6907195 13977620 9428178 8644557 9159659 10019862 9519703 8025994 10646809 7466569 6858553 7051847 10231364 10829391 11098626 9550359 8033176 6258703 10774029 6011739 9704751 8039319 7374945 8297958 13368577 12446857 11285152 14155571 9064302 14074854 11509320 9173663 10038919 8823841 10143172 8903870 9598443 8740176 8844559 9049185 13321848 13915895 11557613 12833202 12275011 8769724 8904063 8361188 9183695 11430618 9646785 9366023 7667089 13718951 7974853 11696015 8623072 7136594 8403001 8603531 7414493 8910032 12304492 14853970 8075007 6325853 8529028 Threitol 455142 531965 612668 191684 570119 855713 596141 324299 321878 209340 615163 738084 609063 347020 343037 256628 523851 582365 544556 312069 204332 221666 446170 8837.5 607206 258478 336912 214536 474137 209880 494391 371734 442574 537477 180599 598203 728664 318568 208898 207212 193691 325658 558216 338462 214512 449382 320146 278418 570735 400492 520895 282050 687783 307290 116560 331780 240799 218786 339264 635727 656539 380323 343177 247466 402332 696293 600719 341242 572283 613228 197654 223251 672416 258493 224771 235243 425879 233852 253379 539640 355969 277805 577049 217813 357012 422807 673791 674468 287406 245017 261387 199671 640580 325235 239212 637498 560644 225512 317099 538633 428373 311424 580710 304279 280479 225110 284008 270313 225492 604090 781552 557378 334690 534905 300066 674717 157973 471623 680966 322815 217757 630371 668236 434082 204837 226454 550123 560413 359318 576680 447556 268887 501803 450535 312165 343018 193607 650168 209650 608023 334409 573107 640545 Threonic acid 119993 102581 186778 104690 125579 155447 162165 148575 132274 154636 60394 111613 138756 154438 179609 177597 182383 173305 140692 166013 125966 145171 140764 139999 122677 140712 126025 128205 165718 150549 118719 109341 123728 114859 77457 121303 148528 145519 102700 138096 153886 94244 127968 142721 153809 138395 169793 130051 188657 98915 114882 168084 151120 165321 118111 169180 171924 164756 128342 141538 169242 142329 115421 160474 201569 150774 156682 152019 135823 176179 195525 130962 153707 150702 132749 156880 164695 129725 127343 135853 127730 185894 131299 139987 139434 138039 140379 98795 125851 135352 101318 126053 114756 141922 159746 148746 139641 118634 138682 111319 127723 126226 124604 126993 164010 134259 149093 75293 120194 151127 118225 163912 151644 106770 154807 157222 202600 163818 129105 135547 122786 115417 159594 146530 104169 139986 123242 113676 112375 124477 105110 133513 151071 168847 124976 168026 97391 106995 118815 130573 132578 124206 135244 162920 123546 101365 155385 Threonine 3824640 3787123 3637013 2338858 3141410 5342744 2376116 3351353 4453652 4053949 2752052 5724130 5331364 3162471 4968780 5136168 3919710 3703268 4155330 3727842 4687225 2663994 3578312 4963335 5812560 4812122 5606517 3097848 3032701 3051004 3448566 3309104 4004501 3840281 3283898 3342111 4416484 7380451 3464654 3503181 3442622 2570131 2911902 3004555 3382706 2396140 4232713 2585121 3495072 3244444 3019807 3310588 2680900 4737307 3919147 3255245 5438112 3872469 4017465 3558156 3702384 4021093 3512675 3745414 3997380 4762528 4609773 3770126 4272125 2888344 3217114 3583726 3931793 2122176 6682214 2945883 4216526 3432841 3525836 2807153 3690280 8639494 3367290 3762545 3031274 2724611 2626825 2730974 3746707 2336985 2999293 3282699 2959252 4450477 3719526 2882886 2932396 2363356 4850420 2854618 4131595 3619207 2592273 3503213 5376623 5057927 4389144 4996460 2985758 5443995 4685269 3452746 5941125 4666622 3177494 4243396 5089750 3281790 3008721 3919994 4657263 4862714 4039330 4451336 3467630 3047947 4270668 4614029 4870728 4098902 3982295 3247266 3634718 4293194 2527640 4052589 3894822 3342969 3058142 3704341 3204093 3282007 4792855 1046364 2813724 2159826 2857305 trans-4-hydroxy-L-proline 1 17201 7620 24152 41674 29464 11806 31371 50176 9132.7 4788.3 17719 4037.8 9032 3872.1 14749 31880 3551.2 45858 77529 6833.8 1234.4 9705.7 32141 38063 14066 14726 17199 10307 42928 5514.3 4906.7 66530 41822 124862 18062 16981 105932 13130 7667.4 43579 57490 25260 36204 11826 2822.7 14158 11524 7618.6 3256.1 27442 35277 16261 23951 Tryptophan 5287623 5916909 7399013 5208406 6542882 7822559 7775467 5539958 6985256 6218971 7192366 8728154 8871586 7465753 9411248 7782127 7204812 6787730 7792148 7407782 5156597 5684041 6966511 7825239 5556007 5972521 6750167 4848161 7443372 4533939 6750436 5013538 5566403 3931133 4720408 5030319 5621705 13828629 6027882 5703240 5410005 5945796 4472596 5736331 5410248 4858157 6402614 3657701 4528673 4602893 4915613 6252861 6166045 7294346 6028459 7076269 9271337 6134551 6168955 6693216 7558196 8540402 5811891 7696996 8759130 7344912 5689165 8446633 6643328 6548719 6097027 5714896 12917319 4365730 8163594 6771023 6805079 4521582 5933070 4341802 5406658 6431065 6150015 4539947 6527102 5788055 5845336 5281519 6989588 6308209 4885383 5018279 6724533 5684024 7149708 5646480 4410774 4813674 7240777 6436769 6247775 6087131 6533313 6938433 10266938 6849454 6757237 8206410 6709379 9254643 5795661 8245967 8764790 7009983 5730345 7402748 7903638 7409842 5165070 6827680 6220353 6172092 5635457 5228343 6534923 6577308 5258995 5373057 5769177 6946775 5428908 4753268 5741587 6892074 5729414 7623776 5566716 5610966 4224217 5219601 5179842 4933424 6403304 7221760 5132851 3987177 3576263 Tyrosine 5120971 8222703 4869937 6020489 7404480 6163118 5154383 7121081 6555895 6445839 9395517 9625849 7668051 9615394 8350130 7392131 7984641 8776346 7327895 7443422 5876301 6332077 6122752 5683055 10206063 4811202 7114464 4718636 5705095 6962554 5903576 4720502 6707594 4562936 6163358 27337839 5367073 5896380 4566512 5267046 4653442 6118473 6101235 4254192 5795413 3607238 6837323 3633151 7083070 5643713 7978133 5319777 10183032 6248781 5584836 6475783 9719433 10175111 7810994 8883192 8802921 7121510 6832723 6237754 5508428 5936065 7307631 3672114 9073435 5021128 7278232 5487589 5731652 4427339 8633915 6218674 5761741 5420738 5443090 5977550 7897526 5698166 5101507 4410640 6340900 6690378 7525630 8357849 5160445 5198267 4438191 7142252 5955032 7339288 10418823 6017187 7279803 8236991 6242195 10600013 6396405 9129022 7384109 6103241 6907156 7058497 7190550 6400626 8223039 7714762 8516865 4925687 4358239 7681587 7066333 5004282 6638896 6872374 6451614 5208713 5885167 6697955 7973709 5094442 6220856 7687670 5918172 4667743 4920606 6140598 5727672 7402837 9610584 5735964 4317935 3956115 Urea 6939099 19359889 13313648 3573278 13057325 9076082 17802302 12356124 9549019 16295066 11278997 18293748 13115266 8688849 17502167 19698942 22843516 18668753 17267819 7629505 14748692 11420132 13866295 7447760 10580653 5865139 11594272 5127115 11979740 13609800 15907707 7475541 10066627 8607908 6065622 13680738 9771438 12000073 15254409 9269589 8782665 6748081 8429236 10449696 5087711 8440981 6328349 5509756 7569001 8086076 13456869 6550400 4315463 10847550 21965660 11105260 8027731 8942809 12827268 8354887 13823625 13072811 34498851 13690352 8363439 11639278 22317182 12156465 21043756 8925140 10097569 10699410 8202159 3556349 13193394 7187950 9045243 8502171 14184399 5760653 12818097 12523705 10230885 6846827 9710748 9787324 15010289 11430232 13310936 8365962 9088146 8582930 10334231 10690108 3592619 1322138 8265378 10956818 8912314 8774229 8182269 8069424 9422063 17177343 25589017 8673578 8176865 15704928 8428816 7526712 13756873 14970771 7025958 23768552 9994513 19841179 9271722 9876721 12289183 21179121 16815376 13412878 7680650 3486987 14073494 5543971 4320889 13599650 16748115 8825954 4921361 10213841 10551047 10750319 6480665 9566239 9132532 17618738 17479727 4868277 17446254 13650843 9116139 17569974 3725413 7605069 5090999 Uric acid 778196 2390529 324168 3158757 100283 588084 390428 1787282 626034 598417 3144817 596495 2895160 1792258 261202 804098 721856 6013992 2010326 523844 751324 1134713 705731 1541811 693920 713525 776848 312376 186563 1481932 813569 425211 169521 1178090 4634715 1242334 1177712 2517438 778614 716038 692365 841417 1422775 184850 2385314 1658502 520303 248830 2389306 238086 888463 1683416 1778104 430898 1504297 1060321 1357667 669837 5562501 453379 1501423 2139238 1222513 600873 1640370 3566793 854660 3466663 2770956 1840028 447507 1011605 858488 386235 736438 344076 1809762 751755 426477 592377 706286 1446997 1427950 2785584 794350 1014705 495247 386185 1033328 609455 977718 1063850 568076 436797 887502 1149913 1310040 1573973 4107170 489111 69825 957253 1853276 1294721 2311814 1061079 167544 1503178 2515348 2090246 1753700 1089030 537149 1043917 1176081 4792831 1024298 889475 331203 1311084 2241776 986896 731516 386893 517733 642943 447982 1366188 1585326 2123255 3797696 597018 556451 780807 513897 724733 660446 2538848 1944186 660056 Uridine 362914 255461 1971094 238994 1588899 1355031 1303777 1314147 1494193 1266077 1403833 1906448 381693 2376508 1133904 1526114 1056170 849166 943501 1090923 1506889 1151624 1789348 1672953 1270949 1155416 1266259 1071013 1127817 995613 947289 1650160 719965 1098422 1382752 1118039 1440243 340605 817081 1029736 1578707 1130924 474258 638085 1399112 1191898 232437 559142 774941 2141495 1412583 371910 1571768 665294 1211391 1080916 1576528 1741488 941238 1348027 1492772 1037790 1082426 1165514 1428122 1127142 1440393 971954 598978 1392528 997652 1094924 1124404 974658 514328 1421180 604931 1834315 1898410 1194282 1025917 1331680 1072046 1440559 1453411 1000472 1334725 691004 1028964 940151 1110468 1640700 1264052 1342660 763333 253174 1660179 1347290 1216914 1192949 1506784 1752408 1093637 1530575 919608 1495182 1635465 578645 1121035 1388587 1063772 1227103 1076140 1198499 1690200 1154646 912768 836730 1394849 864969 1301503 1306104 1329824 1460030 1094448 1272611 856528 1107906 961256 1104907 1306309 858466 997657 1168789 Valine 26628159 39425475 42098137 27818799 34227640 41013051 43474635 32310818 35481668 30681463 32728825 41028450 46244245 33834897 46904385 41029925 34306489 39329883 34463776 29926233 30823132 28503531 29768956 39919889 27544993 42117525 21417587 32864211 26741379 31822338 26084994 19280207 25105705 27274202 27420678 59378613 28571120 28481203 21069973 28295613 20824962 30744397 22037377 25241812 34323263 18754027 29835772 25500728 31376431 33338334 44745852 29832743 28553394 45420813 29163962 38258197 35671810 42279607 42859057 28212114 41411197 35995881 38126237 33422172 39529578 29118155 32000998 27145841 30755315 40121278 23787519 35980664 31414935 37921964 32669058 29280301 21327334 27292150 38304928 24658999 26527783 23319039 29290963 31232189 45856276 31881277 31124880 22684806 21949341 29105786 26384865 29952197 20434171 20528261 35034632 33272045 37704261 33487933 36028772 38020299 50012805 37457823 36052712 41998192 32862408 47906044 32381471 38019165 41066250 33502258 36483878 36330494 28640375 25410829 32402093 35823354 40446328 29003623 27645877 37526933 32656210 21932607 28968109 30721014 34055728 27666838 23883697 23815807 22893704 17917685 31206101 32185985 32015900 22850890 24052775 28298950 25136244 27016210 36499201 26358291 19320172 Xanthine 19467 45204 29424 7497.7 23766 27996 15402 19795 54540 13344 19745 25674 16785 13998 5653.9 30391 19054 49293 5921.2 38257 26755 27333 23132 17004 36760 31261 20097 34947 22237 25805 33032 44335 40519 16109 20866 37666 24499 13258 20540 10355 21965 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID (E)-Elaidic acid,C18:1,n9 18.57066488 117 1,2-Benzenedicarboxylic acid 16.29449853 149 1,4-Benzenedicarboxylic acid 15.25455783 295 1,5-Anhydro-d-sorbitol 16.04747225 217 1-Stearoyl-rac-glycerol 24.14470938 399 2,3-Dihydroxybutanoic acid 9.391392529 117 2,3-Dihydrxoyhexadecanoic acid 23.0901479 371 2,4-Dihydroxybutanoic Acid 10.33264845 103 2-Aminobutyric acid 7.000366012 130 2-ethoxycarbonyl-5-oxo pyrrolidine 11.51444545 84 2-Hydroxybutyric acid 6.322746802 131 2-Methyl-3-hydroxypropanoic acid 6.826656687 117 2-Oxo-3-propanoic acid 5.768949863 147 2-Oxypentanedioic acid 12.39853983 129 2-Phenylfuran 7.971294362 144 3-Amino-2-piperidone 10.94104855 128 3-Methyl-3-hydroxybutanoic acid 7.55590744 102 4,7,10,13,16,19-Docosahexaenoic acid C22:6, n3 22.97100183 91 4-Aminobutanoic acid 13.58086765 326 4-Cholo-phenylalanine 15.36132659 218 4-Methylphenol 6.7760722 165 5-Oxoproline 11.7680185 156 6-deoxymannose 18.50314682 204 6-Hydroxy-Purine 15.45579884 265 6-O-Acetylgalactofuranoside 16.70023028 188 Adonitol 14.20550488 217 Allantoin 11.88693706 314 Alpha-alanine 5.994330636 116 Aminomalonic Acid 11.09081263 218 Arabitol 15.91130307 217 Arachidonic acid 22.01344971 80 Asparagine 13.59815688 116 Aspartic acid 11.72195954 232 Benzoic Acid 8.160384379 179 Butanedioic acid 9.047148728 147 Cellobiose 17.51356994 217 Cholesterol 27.47361445 129 cis/trans-1-Methylindolo[1,2-a]azetidin-2-one 23.28751522 173 cis-5,8,11,14,17-Eicosapentaenoic acid,C20:5,n3 23.02762139 91 cis-6,9,12-Linolenic acid C18:3,cis-6,9,12 22.23180241 225 cis-9,12-Octadecadienoic acid C18:2,cis-9,12 20.99618012 150 Citrulline 12.90849075 142 Creatinine 12.15773757 115 Cystine 21.56721118 218 Dodecanenitrile 16.88263818 110 Eicosane (CAS) 22.69806957 57 Erythose 10.8631657 205 Erythro-Pentonic acid 13.40966579 95 Ethanedioic acid 6.416970058 147 Ethanolamine 8.366122543 174 Fructose 16.28090867 103 Fumaric acid 9.547887674 245 Galactose, AOM 16.64430306 79 Gluconic acid 18.0840936 333 Gluconic acid, lactone 22.12268062 217 Glucopyranose 17.80025491 204 Glucose 16.59338913 204 Glutamic acid 12.96988324 246 Glutamine 14.99418219 156 Glutaric acid 10.2836441 147 Glyceraldehyde 6.571104603 253 Glycerol 8.442722733 205 Glycerol phosphate 14.78618671 299 Glycine 6.278723699 102 Heptadecanoic acid C17:0 20.28649769 117 Hexacosane 26:0 23.74007706 57 Hexacosane 26:0:2 24.33539126 57 hexacosane 26:0:3 25.020693 57 hexacosane 26:0:4 25.83117667 71 Hexadecanenitrile 19.7545717 110 Hexadecanoic acid C16:0 18.87449711 117 Hexadecanoic acid, methyl ester 17.19764573 87 Hexanoic acid 5.600891105 173 Histidine 17.01407907 254 Homocysteine 13.53056105 128 Hydroxylactic acid 9.225804682 189 Ile-Leu-Lys 6.034918689 187 Inosine 23.00350325 230 Isoleucine 8.736957079 158 Lactic acid dimer 5.381798092 190 Lactobionic acid 23.04443333 204 Laurate 13.43824595 117 Leucine 8.433849939 158 Lysine 17.0605 156 Malic acid 11.31500289 233 Maltose Monohydrate 23.84706331 204 Mannopyranoside 21.60091395 204 Mannose 16.68430068 205 methyl 6-deoxygalactopyranoside 22.75469123 204 Myo-inositol 19.37687572 217 N-Acetyl-L-aspartic acid 12.75048629 274 Nonanoic acid 9.707365202 215 Octacosane 28:0 23.202693 57 octacosane 28:0:2 26.80200323 57 Octadecanoic acid C18:0 21.2606711 117 Oleamide 22.25059781 144 Oleic acid C18:1 21.04857267 314 Ornithine 15.5772434 142 Oxalic acid 6.565479906 235 Palmitoleic acid 18.49458462 117 Phenylalanine 13.08001503 218 Pipecolic acid 7.70567896 156 Proline 8.820115549 142 Pseudo Uridine 21.79509942 217 Pyroglutamic acid 12.7428283 156 Ribitol 14.2574645 147 Ribose 13.45882948 103 Serine 9.644315838 204 Threitol 11.5305744 75 Threonic acid 11.96910462 292 Threonine 9.980351503 219 trans-4-hydroxy-L-proline 1 15.00803939 274 Tryptophan 20.97363757 202 Tyrosine 17.29705438 218 Urea 7.098914593 147 Uric acid 19.55615602 441 Uridine 22.37680458 73 Valine 7.63241506 144 Xanthine 18.39631087 353 METABOLITES_END #END