#METABOLOMICS WORKBENCH iqra123_20240514_014256 DATATRACK_ID:4842 STUDY_ID:ST003295 ANALYSIS_ID:AN005396 PROJECT_ID:PR002047 VERSION 1 CREATED_ON 05-14-2025 #PROJECT PR:PROJECT_TITLE Tracing diversion of waste derived carbon to omega fatty acid: a comparative PR:PROJECT_TITLE metabolomics approach PR:PROJECT_TYPE Untargeted metabolomics using GC-MS PR:PROJECT_SUMMARY Thraustochytrids are leading producers of docosahexaenoic acid (DHA); an PR:PROJECT_SUMMARY essential ω-3 fatty acid with several health benefits. In this study, we PR:PROJECT_SUMMARY evaluated the potential of Schizochytrium limacinum SR21 to convert waste PR:PROJECT_SUMMARY streams such as biodiesel derived glycerol, volatile fatty acid, and waste PR:PROJECT_SUMMARY cooking oil into DHA. Maximum DHA was obtained for SR21 when cultivated in PR:PROJECT_SUMMARY combination of glucose, glycerol, and acetic acid. Further, GC-MS based PR:PROJECT_SUMMARY comparative metabolomics was performed for twelve combinations of carbon PR:PROJECT_SUMMARY substrates to understand the participating precursors. PR:INSTITUTE Lulea University of Technology PR:DEPARTMENT Civil, Environment and Natural Research PR:LABORATORY Biochemical Process Engineering Group PR:LAST_NAME Mariam PR:FIRST_NAME Iqra PR:ADDRESS Lulea PR:EMAIL iqra.mariam@associated.ltu.se, alok.kumar.patel@ltu.se PR:PHONE +46-0730621610 PR:FUNDING_SOURCE FORMAS PR:PROJECT_COMMENTS Funding secured by Dr. Alok Patel. Iqra Mariam is working with him as PR:PROJECT_COMMENTS Postdoctoral Researcher PR:DOI http://dx.doi.org/10.21228/M8152P PR:CONTRIBUTORS Project Incharge : Dr. Alok Patel #STUDY ST:STUDY_TITLE Tracing diversion of waste derived carbon to omega fatty acid: a comparative ST:STUDY_TITLE metabolomics approach ST:STUDY_TYPE Untargeted GC-MS metabolomics ST:STUDY_SUMMARY Thraustochytrids are leading producers of docosahexaenoic acid (DHA); an ST:STUDY_SUMMARY essential ω-3 fatty acid with several health benefits. In this study, we ST:STUDY_SUMMARY evaluated the potential of Schizochytrium limacinum SR21 to convert waste ST:STUDY_SUMMARY streams such as biodiesel derived glycerol, volatile fatty acid, and waste ST:STUDY_SUMMARY cooking oil (WCO) into DHA. Maximum DHA was obtained for SR21 when cultivated in ST:STUDY_SUMMARY combination of glucose, glycerol, and acetic acid (AA). Further, GC-MS based ST:STUDY_SUMMARY comparative metabolomics was performed for twelve combinations of carbon ST:STUDY_SUMMARY substrates to understand the participating precursors. ST:INSTITUTE Lulea University of Technology ST:DEPARTMENT Civil, Environment and Natural Research ST:LABORATORY Biochemical Process Engineering Group ST:LAST_NAME Mariam ST:FIRST_NAME Iqra ST:ADDRESS Lulea ST:EMAIL iqra.mariam@associated.ltu.se ST:PHONE +46-0730621610 ST:SUBMIT_DATE 2024-05-14 #SUBJECT SU:SUBJECT_TYPE Other organism SU:SUBJECT_SPECIES Aurantiochytrium limacinum SU:TAXONOMY_ID 87102 SU:SPECIES_GROUP Other #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - AA_1 Sample source:Aurantiochytrium limacinum | Treatment:AA RAW_FILE_NAME(Raw file name)=AA_1.mzML SUBJECT_SAMPLE_FACTORS - AA_2 Sample source:Aurantiochytrium limacinum | Treatment:AA RAW_FILE_NAME(Raw file name)=AA_2.mzML SUBJECT_SAMPLE_FACTORS - AA_3 Sample source:Aurantiochytrium limacinum | Treatment:AA RAW_FILE_NAME(Raw file name)=AA_3.mzML SUBJECT_SAMPLE_FACTORS - Glu_1 Sample source:Aurantiochytrium limacinum | Treatment:Glucose RAW_FILE_NAME(Raw file name)=Glu_1.mzML SUBJECT_SAMPLE_FACTORS - Glu_2 Sample source:Aurantiochytrium limacinum | Treatment:Glucose RAW_FILE_NAME(Raw file name)=Glu_2.mzML SUBJECT_SAMPLE_FACTORS - Glu_3 Sample source:Aurantiochytrium limacinum | Treatment:Glucose RAW_FILE_NAME(Raw file name)=Glu_3.mzML SUBJECT_SAMPLE_FACTORS - GlcAA_1 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseAA RAW_FILE_NAME(Raw file name)=GlcAA_1.mzML SUBJECT_SAMPLE_FACTORS - GlcAA_2 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseAA RAW_FILE_NAME(Raw file name)=GlcAA_2.mzML SUBJECT_SAMPLE_FACTORS - GlcAA_3 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseAA RAW_FILE_NAME(Raw file name)=GlcAA_3.mzML SUBJECT_SAMPLE_FACTORS - GG_1 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerol RAW_FILE_NAME(Raw file name)=GG_1.mzML SUBJECT_SAMPLE_FACTORS - GG_2 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerol RAW_FILE_NAME(Raw file name)=GG_2.mzML SUBJECT_SAMPLE_FACTORS - GG_3 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerol RAW_FILE_NAME(Raw file name)=GG_3.mzML SUBJECT_SAMPLE_FACTORS - GGAA_1 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolAA RAW_FILE_NAME(Raw file name)=GGAA_1.mzML SUBJECT_SAMPLE_FACTORS - GGAA_2 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolAA RAW_FILE_NAME(Raw file name)=GGAA_2.mzML SUBJECT_SAMPLE_FACTORS - GGAA_3 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolAA RAW_FILE_NAME(Raw file name)=GGAA_3.mzML SUBJECT_SAMPLE_FACTORS - GGWCO_1 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolWCO RAW_FILE_NAME(Raw file name)=GGWCO_1.mzML SUBJECT_SAMPLE_FACTORS - GGWCO_2 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolWCO RAW_FILE_NAME(Raw file name)=GGWCO_2.mzML SUBJECT_SAMPLE_FACTORS - GGWCO_3 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolWCO RAW_FILE_NAME(Raw file name)=GGWCO_3.mzML SUBJECT_SAMPLE_FACTORS - GlcWCO_1 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseWCO RAW_FILE_NAME(Raw file name)=GlcWCO_1.mzML SUBJECT_SAMPLE_FACTORS - GlcWCO_2 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseWCO RAW_FILE_NAME(Raw file name)=GlcWCO_2.mzML SUBJECT_SAMPLE_FACTORS - GlcWCO_3 Sample source:Aurantiochytrium limacinum | Treatment:GlucoseWCO RAW_FILE_NAME(Raw file name)=GlcWCO_3.mzML SUBJECT_SAMPLE_FACTORS - Gly_1 Sample source:Aurantiochytrium limacinum | Treatment:Glycerol RAW_FILE_NAME(Raw file name)=Gly_1.mzML SUBJECT_SAMPLE_FACTORS - Gly_2 Sample source:Aurantiochytrium limacinum | Treatment:Glycerol RAW_FILE_NAME(Raw file name)=Gly_2.mzML SUBJECT_SAMPLE_FACTORS - Gly_3 Sample source:Aurantiochytrium limacinum | Treatment:Glycerol RAW_FILE_NAME(Raw file name)=Gly_3.mzML SUBJECT_SAMPLE_FACTORS - GlyAA_1 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAA RAW_FILE_NAME(Raw file name)=GlyAA_1.mzML SUBJECT_SAMPLE_FACTORS - GlyAA_2 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAA RAW_FILE_NAME(Raw file name)=GlyAA_2.mzML SUBJECT_SAMPLE_FACTORS - GlyAA_3 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAA RAW_FILE_NAME(Raw file name)=GlyAA_3.mzML SUBJECT_SAMPLE_FACTORS - GlyAAWCO_1 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAcetateWCO RAW_FILE_NAME(Raw file name)=GlyAAWCO_1.mzML SUBJECT_SAMPLE_FACTORS - GlyAAWCO_2 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAcetateWCO RAW_FILE_NAME(Raw file name)=GlyAAWCO_2.mzML SUBJECT_SAMPLE_FACTORS - GlyAAWCO_3 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAcetateWCO RAW_FILE_NAME(Raw file name)=GlyAAWCO_3.mzML SUBJECT_SAMPLE_FACTORS - GlyWCO_1 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolWCO RAW_FILE_NAME(Raw file name)=GlyWCO_1.mzML SUBJECT_SAMPLE_FACTORS - GlyWCO_2 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolWCO RAW_FILE_NAME(Raw file name)=GlyWCO_2.mzML SUBJECT_SAMPLE_FACTORS - GlyWCO_3 Sample source:Aurantiochytrium limacinum | Treatment:GlycerolWCO RAW_FILE_NAME(Raw file name)=GlyWCO_3.mzML SUBJECT_SAMPLE_FACTORS - WCO_1 Sample source:Aurantiochytrium limacinum | Treatment:WCO RAW_FILE_NAME(Raw file name)=WCO_1.mzML SUBJECT_SAMPLE_FACTORS - WCO_2 Sample source:Aurantiochytrium limacinum | Treatment:WCO RAW_FILE_NAME(Raw file name)=WCO_2.mzML SUBJECT_SAMPLE_FACTORS - WCO_3 Sample source:Aurantiochytrium limacinum | Treatment:WCO RAW_FILE_NAME(Raw file name)=WCO_3.mzML #COLLECTION CO:COLLECTION_SUMMARY Cells were harvested after 72 h of cultivation in respective media. CO:COLLECTION_SUMMARY Approximately 50 mg of cells were centrifuged at 8000 x g for 10 minutes at 4 CO:COLLECTION_SUMMARY ˚C. After centrifugation, supernatant was completely removed from the pellet CO:COLLECTION_SUMMARY and cells were immediately quenched in liquid nitrogen. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were cultivated in 20 g/L of different carbon compositions for 72 h. The TR:TREATMENT_SUMMARY C/N ratio was maintained at 10 using yeast extract. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For extraction of metabolites, the quenched pellets were resuspended in 1 mL of SP:SAMPLEPREP_SUMMARY ice-cold solution of methanol/chloroform/water (ratio of 10:3:1) and the cells SP:SAMPLEPREP_SUMMARY were disrupted using a sonication bath for 15 minutes[55]. After sonication, the SP:SAMPLEPREP_SUMMARY cells were immediately centrifuged at 10,000 x g for 15 minutes at 4 ˚C to SP:SAMPLEPREP_SUMMARY eliminate the cell debris. Following centrifugation, the supernatant (~1 mL) was SP:SAMPLEPREP_SUMMARY carefully removed and filtered using a 0.2-µm filter, this filtered supernatant SP:SAMPLEPREP_SUMMARY was then dried in a continuous nitrogen stream. Eventually, the residue that SP:SAMPLEPREP_SUMMARY formed after drying was instantly dissolved in 10 µL of freshly prepared SP:SAMPLEPREP_SUMMARY methoxyamine hydrochloride solution (40 mg of methoxyamine hydrochloride salt in SP:SAMPLEPREP_SUMMARY 1 mL of pyridine). For the internal standard, we added 13C Sorbitol (50 µg). SP:SAMPLEPREP_SUMMARY The samples were then incubated at 30 ˚C for 90 minutes and subsequently, for SP:SAMPLEPREP_SUMMARY derivatization of the samples we added 90 µL of N-methyl-N-(trimethylsilyl) SP:SAMPLEPREP_SUMMARY trifluoroacetamide in the samples and incubated at 37 ˚C for 30 minutes. SP:SAMPLEPREP_SUMMARY Finally, the samples were centrifuged at 14,000 x g for 3 minutes and the SP:SAMPLEPREP_SUMMARY supernatant was carefully transferred in glass vials for GC-MS analysis. #CHROMATOGRAPHY CH:INSTRUMENT_NAME PerkinElmer Clarus 690 GC CH:COLUMN_NAME PerkinElmer Elite-5MS (30m × 0.25mm × 0.25um) CH:COLUMN_TEMPERATURE 250 CH:FLOW_GRADIENT NA CH:FLOW_RATE NA CH:SOLVENT_A NA CH:SOLVENT_B NA CH:CHROMATOGRAPHY_TYPE GC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME PerkinElmer Clarus SQ8T MS MS:INSTRUMENT_TYPE Single quadrupole MS:MS_TYPE EI MS:MS_COMMENTS A Clarus SQ 8T MS quadrupole mass selective detector with a scan range of 50 to MS:MS_COMMENTS 600 amu was used for data acquisition. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples AA_1 AA_2 AA_3 Glu_1 Glu_2 Glu_3 GlcAA_1 GlcAA_2 GlcAA_3 GG_1 GG_2 GG_3 GGAA_1 GGAA_2 GGAA_3 GGWCO_1 GGWCO_2 GGWCO_3 GlcWCO_1 GlcWCO_2 GlcWCO_3 Gly_1 Gly_2 Gly_3 GlyAA_1 GlyAA_2 GlyAA_3 GlyAAWCO_1 GlyAAWCO_2 GlyAAWCO_3 GlyWCO_1 GlyWCO_2 GlyWCO_3 WCO_1 WCO_2 WCO_3 Factors Sample source:Aurantiochytrium limacinum | Treatment:AA Sample source:Aurantiochytrium limacinum | Treatment:AA Sample source:Aurantiochytrium limacinum | Treatment:AA Sample source:Aurantiochytrium limacinum | Treatment:Glucose Sample source:Aurantiochytrium limacinum | Treatment:Glucose Sample source:Aurantiochytrium limacinum | Treatment:Glucose Sample source:Aurantiochytrium limacinum | Treatment:GlucoseAA Sample source:Aurantiochytrium limacinum | Treatment:GlucoseAA Sample source:Aurantiochytrium limacinum | Treatment:GlucoseAA Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerol Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerol Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerol Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolAA Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolAA Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolAA Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolWCO Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolWCO Sample source:Aurantiochytrium limacinum | Treatment:GlucoseGlycerolWCO Sample source:Aurantiochytrium limacinum | Treatment:GlucoseWCO Sample source:Aurantiochytrium limacinum | Treatment:GlucoseWCO Sample source:Aurantiochytrium limacinum | Treatment:GlucoseWCO Sample source:Aurantiochytrium limacinum | Treatment:Glycerol Sample source:Aurantiochytrium limacinum | Treatment:Glycerol Sample source:Aurantiochytrium limacinum | Treatment:Glycerol Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAA Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAA Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAA Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAcetateWCO Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAcetateWCO Sample source:Aurantiochytrium limacinum | Treatment:GlycerolAcetateWCO Sample source:Aurantiochytrium limacinum | Treatment:GlycerolWCO Sample source:Aurantiochytrium limacinum | Treatment:GlycerolWCO Sample source:Aurantiochytrium limacinum | Treatment:GlycerolWCO Sample source:Aurantiochytrium limacinum | Treatment:WCO Sample source:Aurantiochytrium limacinum | Treatment:WCO Sample source:Aurantiochytrium limacinum | Treatment:WCO 10-Nonadecenoic acid 3900220053.0000 3347544238.0000 3012789814.0000 11-Eicosenoic acid 6404690408.0000 6478942951.0000 5764221367.0000 6136699348.0000 6750369283.0000 1500023545.0000 1620874779.0000 1782962257.0000 11-Octadecenoic acid 3711372894.0000 3340235605.0000 2135155183.0000 2006009987.0000 1921639665.0000 11523854168.0000 8244640401.0000 9069104441.0000 20208479495.0000 20350587958.0000 22385646754.0000 1_2-Butanediol 1924222038.0000 1_2-Dipalmitin 1243533462.0000 1119180116.0000 13-Docosenoic acid 5006492277.0000 4505843049.0000 2890253973.0000 2764295739.0000 3040725313.0000 6028044632.0000 6355603649.0000 6991164014.0000 13-Eicosenoic acid 6003858873.0000 13-Octadecenoic acid 395126566.0000 2635216142.0000 2067102476.0000 2273812724.0000 1211139256.0000 1332253182.0000 1_5-Anhydroglucitol 2048986261.0000 4383366635.0000 3945029972.0000 1-Methyladenosine 1272874214.0000 1-Monooleoylglycerol 3580436981.0000 4789837397.0000 824906902.0000 4310853657.0000 1201699114.0000 6947576942.0000 7642334636.0000 6422835537.0000 7126546526.0000 7839201179.0000 1-Monopalmitin 3944875899.0000 1564044594.0000 4339363489.0000 3148745067.0000 283387056.0000 5446576316.0000 4901918684.0000 8039903924.0000 8378696518.0000 7235913532.0000 2305301336.0000 2410041169.0000 2074771202.0000 3954743391.0000 1597066011.0000 3559269052.0000 7106858323.0000 1486346485.0000 7817544155.0000 5910740175.0000 5212475589.0000 5733723148.0000 4851639411.0000 1-Palmitoleoyllysophosphatidic acid 1348501952.0000 5215498308.0000 4693948477.0000 1091407671.0000 1200548438.0000 2874007018.0000 316140772.0000 1-Trimethylsilyl-3-[trimethylsilyloxy]urea 4798268294.0000 5199479267.0000 467953134.0000 1885866621.0000 1697279959.0000 3454595976.0000 2579184093.0000 2321265684.0000 2645226176.0000 2909748794.0000 1827601215.0000 4601204506.0000 1644841094.0000 3223813642.0000 2_3_4-Trihydroxybutyric acid tetrakistrimethylsilyl 3227741718.0000 2615881482.0000 2354293334.0000 2-Aminoadipic acid 2550165239.0000 2295148715.0000 1460116377.0000 8606067788.0000 7745461009.0000 3322080071.0000 2467950257.0000 2221155231.0000 8921872986.0000 8029685687.0000 3495466127.0000 3145919514.0000 135558539.0000 7360748795.0000 1220026851.0000 4366467405.0000 2887857043.0000 3176642747.0000 1458152716.0000 2-Aminomalonic acid 2106472026.0000 1895824823.0000 2-Butenoic acid 1121835356.0000 100965182.0000 2-Deoxy-D-ribose 5242144266.0000 2727539606.0000 5766358693.0000 1174535772.0000 1291989349.0000 2-Ketoglutaric acid 2030364121.0000 1827327709.0000 2-Mannobiose 4988713386.0000 4920211102.0000 4428189992.0000 1911757705.0000 1720581935.0000 2-Monolinolenoylglycerol 9205194179.0000 4588426947.0000 5047269642.0000 2-Oleoylglycerol 2500246208.0000 8616440279.0000 2750270829.0000 2877468708.0000 4198823665.0000 4618706032.0000 3962173471.0000 4366717499.0000 3565956124.0000 1110461313.0000 1138889672.0000 9994151817.0000 5925800952.0000 6368156441.0000 6518381047.0000 4680747063.0000 4620057343.0000 5082063077.0000 2984404547.0000 3101099789.0000 3411209768.0000 2-Palmitoylglycerol 2497520461.0000 2634920446.0000 2247768415.0000 8978350484.0000 8692992561.0000 9562291817.0000 2-Propenoic acid 4782665399.0000 5679682003.0000 5111713803.0000 1234801410.0000 1285231432.0000 1156708289.0000 8265314593.0000 7438783134.0000 4765630402.0000 5377330369.0000 4289067362.0000 1322820704.0000 9086707522.0000 1455102774.0000 1417853278.0000 2311047235.0000 1276067950.0000 3-Deoxyhexonic acid 5609310717.0000 6014313624.0000 5412882262.0000 3-Octenoic acid 6239709324.0000 3-Phenyllactic acid 637132450.0000 8901227744.0000 9290610712.0000 801110497.0000 4-Aminobutanoic acid 8372344591.0000 8485256137.0000 7636730523.0000 7517895193.0000 7536119087.0000 6782507178.0000 9700027575.0000 10190641952.0000 10670030333.0000 10343598483.0000 10248063044.0000 9309238635.0000 5132549195.0000 5082593594.0000 4619294276.0000 4265443342.0000 1835046249.0000 3838899008.0000 6994530375.0000 7010984742.0000 7712083216.0000 6627564733.0000 7170090667.0000 7887099734.0000 5-Methyluridine 1284926731.0000 3691999277.0000 4082679667.0000 3674411700.0000 4799376267.0000 4555327811.0000 409979503.0000 3688617033.0000 4497245939.0000 4047521345.0000 4355382959.0000 2440157103.0000 2437702003.0000 2684172813.0000 1857332663.0000 1799488332.0000 1671599397.0000 2197393559.0000 2563242854.0000 1977654203.0000 8917253981.0000 8025528583.0000 649209605.0000 7537420386.0000 7141305655.0000 1800677622.0000 1762234707.0000 1938458178.0000 8528572295.0000 9016788772.0000 9918467649.0000 7_10_13_16-Docosatetraenoic acid 2022193624.0000 1819974262.0000 4335885879.0000 1380450671.0000 1451035287.0000 1242405604.0000 2047213573.0000 1842492216.0000 882020411.0000 9702224521.0000 9_12-Octadecadienoic acid 9765230959.0000 Adenine 1798628136.0000 4471707356.0000 3982522451.0000 4918878092.0000 2011878308.0000 Adenosine 2004673135.0000 7034635649.0000 2205140449.0000 1549983601.0000 1901937738.0000 1711743964.0000 2419519863.0000 2579712572.0000 2321741315.0000 5355136650.0000 1218957963.0000 1097062167.0000 7035185062.0000 1634958813.0000 6331666556.0000 2248727056.0000 2698601629.0000 2473599762.0000 1917981798.0000 1524116884.0000 1726183618.0000 1011761238.0000 1022383554.0000 9105851142.0000 1727063333.0000 7932906888.0000 1554357000.0000 3566390305.0000 4000410746.0000 3923029336.0000 2560462981.0000 2491635930.0000 2740799523.0000 2547417423.0000 2775203930.0000 3052724323.0000 a-Linolenic acid 3829984516.0000 4212982968.0000 Arabinofuranose 3581250824.0000 Arachidic acid 2978649545.0000 2781227546.0000 2503104791.0000 5215922803.0000 5282844687.0000 4694330523.0000 5177081116.0000 5271312281.0000 5798443509.0000 1359528556.0000 1400922049.0000 1541014254.0000 Arachidonic acid 4487454319.0000 4639571998.0000 4175614798.0000 190728526.0000 1594280918.0000 1434852826.0000 4966920244.0000 4961227613.0000 4465104852.0000 2839749993.0000 7842967664.0000 2555774994.0000 1179469289.0000 1018988202.0000 1297416218.0000 3873709211.0000 3907880984.0000 348633829.0000 6447487412.0000 2942176909.0000 5802738671.0000 2417466679.0000 2425212800.0000 2659213347.0000 2248466358.0000 2024618466.0000 2227080313.0000 4769002105.0000 Astaxanthin 1832756991.0000 Butanoic acid 3421356631.0000 3079220968.0000 Cadaverine 4281971653.0000 3853774488.0000 4459443549.0000 459668805.0000 4137019245.0000 5624924779.0000 5161055963.0000 6187417257.0000 4615657276.0000 4598692766.0000 4154091548.0000 4945875048.0000 4981143758.0000 4451287543.0000 6626921456.0000 6288407018.0000 691724772.0000 2979670484.0000 3024383158.0000 3326821474.0000 Carbamic acid 1354463887.0000 1186156316.0000 1161077086.0000 1044969377.0000 3604923557.0000 3913897837.0000 3244431201.0000 1542630656.0000 5574935791.0000 138836759.0000 7322213888.0000 7080819089.0000 8054435277.0000 Carotene 2836889779.0000 Cholesterol 2101401246.0000 7507190857.0000 2311541371.0000 5203516374.0000 5287558260.0000 4758802434.0000 3044438270.0000 3178094735.0000 2860285262.0000 46546429585.0000 3213369381.0000 2892032443.0000 3619141105.0000 1430305268.0000 3257226995.0000 5917682285.0000 5386752188.0000 6509450514.0000 8982774541.0000 8446694958.0000 8084497087.0000 2132108501.0000 2041201660.0000 1918897651.0000 2113623355.0000 8621630048.0000 1902261020.0000 3228666284.0000 4480759647.0000 3551532912.0000 6818178204.0000 6200132652.0000 6820145917.0000 2963289398.0000 3337770526.0000 3671547579.0000 Citric acid 3791887065.0000 3810190266.0000 3429171239.0000 5402622928.0000 9731709454.0000 4862360635.0000 353825793.0000 7018341349.0000 6230959461.0000 7720175484.0000 Cycloleucin 4734365707.0000 D-Allose 1841163799.0000 1657047419.0000 1720441076.0000 1647193209.0000 1482473888.0000 7441675426.0000 3539578091.0000 8185842969.0000 4472882337.0000 5591578731.0000 8987374255.0000 5032420858.0000 508973704.0000 649202143.0000 4580763336.0000 4985325979.0000 5338384281.0000 5872222709.0000 D-Altrose 167085537.0000 3653245551.0000 D-Arabino-Hexonic acid 1337137483.0000 1203423735.0000 200283558.0000 D-Arabinose 1143833318.0000 1332478737.0000 1199230863.0000 6225984944.0000 9571365612.0000 8614229051.0000 2795395462.0000 3022168814.0000 3035250903.0000 2719951933.0000 1851072578.0000 166596532.0000 1595858364.0000 2060113885.0000 2266125274.0000 1760027621.0000 D--Cellobiose 5514386305.0000 2322237594.0000 2554461353.0000 D--Cellobiose_ octakistrimethylsilyl ether_ 2592378491.0000 D-Erythrofuranose 7395643593.0000 7316915256.0000 658522373.0000 7039052511.0000 633514726.0000 1618085977.0000 2377772172.0000 1456277379.0000 654283416.0000 6147780597.0000 7197117576.0000 5212772478.0000 469149523.0000 4684705025.0000 4608727951.0000 4216234523.0000 5986884236.0000 5824606316.0000 6407066948.0000 3380078653.0000 343375186.0000 3777127046.0000 D-Erythro-Pentofuranose 707564843.0000 1683665404.0000 7783213273.0000 7536456757.0000 6632414872.0000 5969173385.0000 9436760353.0000 3633583582.0000 3270225224.0000 9475544514.0000 1320191672.0000 1188172505.0000 5399823651.0000 2504822705.0000 4859841286.0000 5510655984.0000 4354318347.0000 4959590386.0000 4899564852.0000 321208063.0000 4409608367.0000 1275931832.0000 Desogestrel 1723452446.0000 D-Galactofuranose 3910327534.0000 6536830097.0000 3519791750.0000 3167812575.0000 2861640707.0000 2575476636.0000 8323673485.0000 8614809791.0000 7753328812.0000 3155463665.0000 3081891037.0000 3471010032.0000 5875609747.0000 5288048772.0000 3177110620.0000 2859399558.0000 2772337638.0000 2199084888.0000 2495103874.0000 D--Galactopyranose 4464922334.0000 4018430101.0000 D-Galactopyranose 7458087961.0000 7696804669.0000 8203896757.0000 1636541315.0000 1332464046.0000 1199217641.0000 7963055524.0000 6329490649.0000 5696541584.0000 8066318569.0000 8044796797.0000 7240317117.0000 9071612854.0000 2409795419.0000 8164451569.0000 1638692266.0000 4854822268.0000 1802561493.0000 1240923900.0000 1116831510.0000 2771393081.0000 7978284922.0000 2494253773.0000 5522330805.0000 1343240241.0000 4970097725.0000 632971037.0000 8279589734.0000 6962681407.0000 1643122776.0000 7075947268.0000 7783541995.0000 5977998568.0000 4982468491.0000 548071534.0000 D-Galactose 7577798522.0000 7085431941.0000 8335578374.0000 10725065063.0000 1620765266.0000 1458688739.0000 6378396131.0000 9430708174.0000 8487637357.0000 1736693649.0000 1563024284.0000 9401835016.0000 4149488679.0000 4854211814.0000 4564437547.0000 5582641609.0000 1128465698.0000 5024377448.0000 2519396339.0000 1855369101.0000 2267456705.0000 4815701985.0000 3976867219.0000 5297272184.0000 3660065818.0000 2977433128.0000 3063395705.0000 3369735276.0000 D-Gluconic acid 1754271998.0000 1894767176.0000 1705290458.0000 1117268701.0000 1127725122.0000 1014952610.0000 1700843734.0000 1385160027.0000 1246644024.0000 1475661646.0000 1328095481.0000 1990185493.0000 2142582751.0000 2189204042.0000 3007394789.0000 3039971809.0000 2706655310.0000 7872486849.0000 8153767838.0000 7085238164.0000 7205943091.0000 2935402553.0000 6485348782.0000 1797569058.0000 1271262381.0000 1977325964.0000 2856514015.0000 2643798135.0000 2908177949.0000 1269384669.0000 1333923874.0000 1467316261.0000 D-Glucose 7800403382.0000 5562508010.0000 8580443720.0000 1312130989.0000 2431486184.0000 2188337566.0000 6771408954.0000 5399942290.0000 4859948061.0000 22783256416.0000 21586879303.0000 19428191373.0000 4451323084.0000 3618648329.0000 4006190776.0000 8555859462.0000 7675592084.0000 9411445408.0000 22703260187.0000 21752834998.0000 20432934168.0000 2942179931.0000 7853122084.0000 2647961938.0000 5550017182.0000 2452530939.0000 4995015464.0000 11379167722.0000 10626211059.0000 12517084494.0000 8626231334.0000 6893860732.0000 7583246805.0000 7307106518.0000 19086609291.0000 20995270220.0000 D-Lyxose 1897836632.0000 2087620295.0000 D-Mannose 2456891884.0000 1196085096.0000 2528350796.0000 2275515716.0000 8820634073.0000 7736088345.0000 6962479511.0000 1953152203.0000 2252806988.0000 2027526289.0000 5274874059.0000 8342219718.0000 4747386653.0000 10044817860.0000 9306965131.0000 11049299646.0000 7824870438.0000 11339298802.0000 7042383394.0000 1312641221.0000 2142758591.0000 1181377099.0000 5591250855.0000 1850255320.0000 503212577.0000 1012433274.0000 3888020052.0000 1113676601.0000 7849056923.0000 7036491388.0000 7740140527.0000 13286991448.0000 1501804112.0000 1651984523.0000 Doconexent 7402553166.0000 8972889003.0000 8142808483.0000 4359250198.0000 4534322136.0000 4080889922.0000 10562408196.0000 10624124972.0000 9561712475.0000 16026423495.0000 3849512758.0000 3464561482.0000 4424217000.0000 4495976689.0000 3981795300.0000 6937332736.0000 6171670679.0000 7631066010.0000 11265775934.0000 11859474711.0000 10139198341.0000 2920759387.0000 2918495572.0000 2628683448.0000 4446679856.0000 3034828325.0000 4002011870.0000 6500697646.0000 10316705338.0000 7150767411.0000 11037269043.0000 9438361825.0000 10382198008.0000 4381087124.0000 4312686596.0000 4743955256.0000 Docosanoic acid 2735493109.0000 2048144632.0000 2461943798.0000 2410335951.0000 2498044712.0000 2747849183.0000 3303784926.0000 3260142596.0000 3586156856.0000 D-Ribose 1061036883.0000 6652040815.0000 1167140571.0000 2537772888.0000 2321507761.0000 2089356985.0000 3378534287.0000 2838338193.0000 2554504374.0000 52778930814.0000 4622903265.0000 4160612939.0000 2704611499.0000 5949930465.0000 2434150349.0000 1114235356.0000 1108992853.0000 1225658892.0000 4717239806.0000 2146764652.0000 2279413576.0000 1932088187.0000 3100844397.0000 2790759957.0000 1108808205.0000 1219689026.0000 3123903273.0000 7017646989.0000 7082590316.0000 7790849348.0000 D--Talose 5187481526.0000 4668733373.0000 3028514982.0000 6578004583.0000 6029145938.0000 7235805041.0000 2103987621.0000 4366556896.0000 1893588859.0000 7939707117.0000 4670754080.0000 7145736405.0000 1841167984.0000 3269452145.0000 8660435769.0000 9526479346.0000 Dulcitol 2111590909.0000 D-Xylose 8449396003.0000 9294335603.0000 3367253587.0000 1883594711.0000 Eicosapentaenoic Acid 1453296712.0000 5204445709.0000 1598626383.0000 4700672906.0000 3938116285.0000 3544304657.0000 3310397458.0000 1015068401.0000 5716038369.0000 1116575241.0000 3740154442.0000 366538386.0000 4031922246.0000 Ergosterol 2560808012.0000 687453707.0000 583160387.0000 5248443483.0000 160116534.0000 1441048806.0000 6058338879.0000 2620672478.0000 235860523.0000 2625037311.0000 236253358.0000 9121991809.0000 4694880044.0000 1003419099.0000 5526041621.0000 4915538236.0000 4973437459.0000 207155227.0000 187253520.0000 1864397043.0000 8990111481.0000 58508514.0000 8091100333.0000 1029990529.0000 1132989582.0000 2952649974.0000 3176114085.0000 3493725494.0000 2296035032.0000 5646428632.0000 6211071495.0000 Ethanolamine 1169732094.0000 1286705303.0000 9281809141.0000 6263842414.0000 5637458173.0000 2260722580.0000 2541245625.0000 2287121063.0000 6527225639.0000 5402355623.0000 5874503075.0000 1341837983.0000 1084572799.0000 1476021781.0000 3867463357.0000 2185140666.0000 3480717021.0000 1479952386.0000 1639144439.0000 1627947625.0000 3883095749.0000 9458707569.0000 1040457833.0000 9686855242.0000 8332618947.0000 9165880842.0000 Ethylphosphonic acid 3066142957.0000 3372757253.0000 Galactinol 1826412881.0000 1643771593.0000 Gentiobiose 8665760343.0000 7799184309.0000 14549531476.0000 594965096.0000 5354685864.0000 7308861551.0000 2074623837.0000 8039747706.0000 6884575304.0000 4651749655.0000 6196117774.0000 Gluconic acid 184512039.0000 1660608351.0000 Glycerol 9613607843.0000 1964925124.0000 1768432612.0000 1246860701.0000 8207989926.0000 1122174631.0000 Glyceryl-glycoside 2513481848.0000 1119349145.0000 1007414231.0000 8704455745.0000 9212003238.0000 7834010171.0000 Guanosine 1080650497.0000 9725854473.0000 1202166642.0000 5303240255.0000 1081949978.0000 1481680421.0000 1629848463.0000 Heptadecanoic acid 1022412437.0000 215821912.0000 1124653681.0000 2475501234.0000 2102823734.0000 1892541361.0000 2420583153.0000 3585787666.0000 2178524838.0000 2879160797.0000 2604206917.0000 2864627609.0000 Hexadecanoic acid 190808543.0000 3954850548.0000 4350335603.0000 2332743258.0000 2566017584.0000 Hexanedioic acid 1109271084.0000 1220198192.0000 Hydroxyprogesterone 4101942694.0000 7175969327.0000 L-5-Oxoproline 1587057385.0000 1745763124.0000 4799053904.0000 4581744785.0000 4319148514.0000 1449815329.0000 1439457203.0000 1583402923.0000 Lactic Acid 2900390158.0000 2610351142.0000 2198397694.0000 1735916607.0000 1562324946.0000 1846207058.0000 2049679726.0000 1844711753.0000 202593648.0000 2100628407.0000 1924580398.0000 1890565566.0000 3034935791.0000 283471218.0000 3118183398.0000 Lactose 4073880434.0000 3666492391.0000 5817741528.0000 5235967375.0000 9114949368.0000 5407089844.0000 486638086.0000 1100811064.0000 344319825.0000 9907299576.0000 9018542425.0000 6883387693.0000 9920396668.0000 1211068916.0000 1089962024.0000 3851762251.0000 1628595088.0000 3466586026.0000 2190983554.0000 2224033684.0000 2446437052.0000 Lactulose 9857353058.0000 L-Alanine 1052306237.0000 1157536861.0000 3430645833.0000 1040118269.0000 9361064421.0000 6594054511.0000 6071436867.0000 546429318.0000 1841953106.0000 8270746701.0000 7686926518.0000 9097821371.0000 2078728019.0000 424296895.0000 3890457099.0000 3818672055.0000 1990585785.0000 478581227.0000 1791527207.0000 1192239252.0000 1112770005.0000 1224047006.0000 3893778695.0000 3189523368.0000 3508475705.0000 Lanosterol 1932347403.0000 2125582143.0000 L-Asparagine 7281908396.0000 5162234503.0000 L-Aspartic acid 6206431579.0000 1248434047.0000 1139611418.0000 1025650276.0000 970317940.0000 9495165973.0000 8545649376.0000 7053040572.0000 1258846679.0000 1132962011.0000 859563769.0000 8695885267.0000 9455201459.0000 4287755786.0000 4530690521.0000 3858980207.0000 398133144.0000 4072513783.0000 3583198296.0000 1026378294.0000 1074564623.0000 9237404646.0000 5474776237.0000 5751080562.0000 6022253861.0000 1033736665.0000 1098210077.0000 1208031085.0000 L-Cysteine 1246225176.0000 1121602658.0000 Leucylglycine 1644158528.0000 1808574381.0000 L-Glutamic acid 5987735954.0000 7042149718.0000 6586509549.0000 2396258043.0000 2871265623.0000 2584139061.0000 17288449175.0000 16941878546.0000 15247690691.0000 1185186020.0000 1197907357.0000 1078116621.0000 11255270881.0000 10169186333.0000 10129743793.0000 1063206523.0000 1095515319.0000 1169527175.0000 2165785141.0000 2222148462.0000 1949206627.0000 8737130955.0000 9097559011.0000 786341786.0000 6415823023.0000 4851061710.0000 5774240721.0000 11780535246.0000 12166088101.0000 12958588771.0000 9824396171.0000 9501795288.0000 1045197482.0000 1410109667.0000 1409172674.0000 1550089941.0000 L-Glutamine 2746494644.0000 3366071521.0000 3021144108.0000 2480113263.0000 2232101937.0000 3851193621.0000 4684924095.0000 4510713044.0000 4216431686.0000 1109782402.0000 1779008014.0000 9988041618.0000 1398254401.0000 6737903447.0000 1258428961.0000 1755387816.0000 1674125667.0000 1930926598.0000 3548885305.0000 3148250105.0000 3463075116.0000 L-Glycine 8657200317.0000 1108730690.0000 9522920349.0000 5357356464.0000 5722900525.0000 5150610473.0000 1093147758.0000 1218544191.0000 1096689772.0000 4168526809.0000 5343859052.0000 4809473147.0000 6733067213.0000 2311018796.0000 6059760492.0000 8328902049.0000 8092115969.0000 9161792254.0000 1094998644.0000 1217973311.0000 9854987796.0000 2253795873.0000 2620991718.0000 2028416286.0000 2891629631.0000 147345460.0000 2602466668.0000 1425837306.0000 1361557675.0000 1568421037.0000 4008409172.0000 5208743459.0000 5729617805.0000 7207777516.0000 657120000.0000 722832000.0000 L-Homoserine 3368032651.0000 3031229386.0000 L-Lysine 645927492.0000 8466406497.0000 7105202412.0000 1511594195.0000 1611078065.0000 1449970259.0000 1349040018.0000 1278930375.0000 1151037338.0000 2671671663.0000 2544976384.0000 2290478746.0000 6823011729.0000 1070557911.0000 6140710556.0000 1399751620.0000 1393096013.0000 1539726782.0000 1679170425.0000 1698472319.0000 1511253383.0000 1147966307.0000 1237869656.0000 1033169676.0000 7690411175.0000 3627237998.0000 6921370058.0000 2399285773.0000 2430188678.0000 2639214350.0000 1353662086.0000 1327941322.0000 1352214344.0000 1487435778.0000 L-Ornithine 1960797463.0000 3363269353.0000 2156877209.0000 8865844938.0000 6315725168.0000 5684152651.0000 3198386921.0000 2615630335.0000 2878548229.0000 2746809349.0000 3155905741.0000 3021490284.0000 4300537971.0000 7829647085.0000 3870484174.0000 1057057457.0000 3701144618.0000 9513517113.0000 4760898743.0000 4584633504.0000 5236988617.0000 4617089179.0000 4260923789.0000 4687016168.0000 L-Phenylalanine 8882293159.0000 3575700573.0000 3138731576.0000 393327063.0000 3036319322.0000 2308568822.0000 2539425704.0000 L-Proline 32574653118.0000 21828022957.0000 35832118430.0000 15871794944.0000 16459760259.0000 14813784233.0000 20713329346.0000 21022480724.0000 18920232652.0000 12553058383.0000 15324294272.0000 13791864845.0000 16482596855.0000 17504915895.0000 14834337170.0000 5789909832.0000 5319773384.0000 6368900815.0000 5614685219.0000 5523628249.0000 5053216697.0000 16577897958.0000 10557482466.0000 14920108162.0000 29041555067.0000 27215833371.0000 31945710574.0000 3517734881.0000 1232005734.0000 1355206307.0000 10289819015.0000 7555071775.0000 8310578953.0000 L-Serine 4380600035.0000 6621890204.0000 4818660039.0000 7129188523.0000 1152341350.0000 1037107215.0000 766305718.0000 6134055408.0000 5520649867.0000 7121168813.0000 3641381492.0000 3277243343.0000 5793904901.0000 9617198995.0000 5214514411.0000 2041790476.0000 2207408689.0000 2466646442.0000 198666782.0000 4101490457.0000 1447145992.0000 3691341411.0000 8984965174.0000 7954806115.0000 9883461691.0000 3364866798.0000 8083813389.0000 6661054877.0000 7327160365.0000 L-Sorbose 194936797.0000 1754431173.0000 L-Threonine 2185146425.0000 3381853317.0000 2403661068.0000 6136289962.0000 6505221843.0000 5854699659.0000 362141867.0000 3072084253.0000 2764875828.0000 4587993868.0000 3728058171.0000 3355252354.0000 1698828785.0000 2342524972.0000 1528945907.0000 9772387855.0000 8556218541.0000 1074962664.0000 1264095135.0000 1047338605.0000 1137685622.0000 186158058.0000 677477531.0000 1675422522.0000 4150091014.0000 4565100115.0000 330646351.0000 4979277794.0000 5477205573.0000 4544509642.0000 4635513263.0000 5099064589.0000 L-Valine 835069517.0000 7655024729.0000 6889522256.0000 3933496975.0000 2491447008.0000 2242302307.0000 5213264058.0000 4322962001.0000 3890665801.0000 4942862119.0000 4287191543.0000 5437148331.0000 827881538.0000 9142564946.0000 7450933842.0000 3036355265.0000 4382217322.0000 2732719739.0000 1972669315.0000 1775402384.0000 6611595008.0000 4812882206.0000 5294170427.0000 4093165389.0000 Malic acid 6208214513.0000 1000157581.0000 6829035964.0000 3435594369.0000 3092034932.0000 4274307148.0000 4425656985.0000 3983091287.0000 4478594532.0000 4212504889.0000 4030735079.0000 5392671493.0000 5086636554.0000 5931938642.0000 9115333731.0000 9229029487.0000 8203800358.0000 3408632929.0000 2441629059.0000 3067769636.0000 3439218062.0000 1386247213.0000 3095296256.0000 1451132572.0000 1477425806.0000 1596245829.0000 4544437685.0000 4788219749.0000 5267041724.0000 5570724379.0000 5878873263.0000 6466760589.0000 Maltose 2492123646.0000 2242911281.0000 5563279968.0000 2072824715.0000 1865542244.0000 3676291231.0000 1295651839.0000 1166086655.0000 3323847098.0000 2991462388.0000 9639691767.0000 2244643849.0000 Mannobiose 146317016.0000 5343389596.0000 1609487176.0000 2336772347.0000 2333991058.0000 2100591952.0000 7498346068.0000 5461841305.0000 4915657175.0000 15718426.0000 141465834.0000 1839749849.0000 1223083274.0000 2023724834.0000 2991952488.0000 5018001319.0000 1380559769.0000 1179912482.0000 1242503792.0000 3906707891.0000 6049083485.0000 429737868.0000 3815107769.0000 4196618546.0000 Melibiose 1710761119.0000 199191505.0000 1792723545.0000 Myo-Inositol 20440721058.0000 16758136793.0000 22484793164.0000 45347744771.0000 44475868196.0000 40028281376.0000 79535766645.0000 84375421398.0000 75937879258.0000 58394277569.0000 60158266093.0000 54142439484.0000 14100000000000.0000 13800000000000.0000 12700000000000.0000 76772851785.0000 74632082205.0000 84450136964.0000 48712266905.0000 45581353901.0000 43841040215.0000 42387796945.0000 42389830136.0000 38149017251.0000 77611864530.0000 77319415953.0000 69850678077.0000 14800000000000.0000 15600000000000.0000 16300000000000.0000 53527533549.0000 53008086296.0000 58308894926.0000 29783901373.0000 31653084856.0000 34818393342.0000 Myristic acid 9423808767.0000 212519773.0000 1036618964.0000 4059262557.0000 3869058443.0000 3482152599.0000 1237178081.0000 4366695924.0000 1113460273.0000 6310278051.0000 5635468761.0000 6941305856.0000 1097816124.0000 1046396463.0000 9880345116.0000 4301854649.0000 140747771.0000 3871669184.0000 1259630530.0000 1242270657.0000 1385593583.0000 1313432461.0000 1444775707.0000 6450515368.0000 6898900211.0000 7588790232.0000 N-Acetyl-D-galactosamine 578489718.0000 470928374.0000 5206407462.0000 3250927879.0000 3576020667.0000 2972979986.0000 2593354586.0000 2852690045.0000 1687395916.0000 1657781333.0000 1823559466.0000 N-Acetyl-D-glucosamine 1467547383.0000 1614302121.0000 322389247.0000 6234006392.0000 2901503223.0000 8489416145.0000 8355325078.0000 7640474531.0000 5080223869.0000 2019381584.0000 6485518773.0000 6300446717.0000 6930491389.0000 Niacinamide 1409694419.0000 1268724977.0000 Nonadecanoic acid 1952004758.0000 1970042807.0000 2167047088.0000 Oleic Acid 1446967172.0000 3552036242.0000 1591663889.0000 1569903739.0000 1590224339.0000 1431201905.0000 1022103160.0000 9224512923.0000 8302061631.0000 1871392065.0000 1729623509.0000 1320479983.0000 1902585860.0000 9360151933.0000 9416635625.0000 8424136740.0000 2848714256.0000 1101693704.0000 256384283.0000 2430099451.0000 3597620006.0000 2673109396.0000 11394138291.0000 11108870416.0000 12219757458.0000 Oxalic acid Palmitic Acid 4610802084.0000 4826783586.0000 5071882292.0000 2568422216.0000 2551303345.0000 2296173011.0000 16704853310.0000 16560771300.0000 14904694170.0000 2573669949.0000 2530198896.0000 2277179006.0000 5513899603.0000 5553785718.0000 4962509643.0000 4192372835.0000 4207921257.0000 4611610119.0000 11898599078.0000 11031147084.0000 10708739170.0000 1769387301.0000 1832957721.0000 1592448571.0000 4688278898.0000 2790898291.0000 4219451008.0000 8000220336.0000 8187668039.0000 8800242370.0000 12149369049.0000 12401402226.0000 13641542449.0000 6998601297.0000 7121191972.0000 7833311169.0000 Pentadecanoic acid 3025361026.0000 4843102029.0000 3327897129.0000 1254432413.0000 1154115189.0000 1038703670.0000 1782828893.0000 5688028142.0000 2147713301.0000 5119225328.0000 3197701134.0000 2932505297.0000 3517471247.0000 6579941603.0000 6541708958.0000 5921947443.0000 192648586.0000 2303851733.0000 7410200031.0000 207346656.0000 9728512139.0000 1031458291.0000 1070136335.0000 4872248524.0000 5409946466.0000 5950941113.0000 Phosphoric acid 5591302840.0000 5644106216.0000 6150433124.0000 9399740237.0000 9308791674.0000 8377912507.0000 11061450348.0000 11301272099.0000 10171144889.0000 21017232272.0000 20574621789.0000 18517159610.0000 17064660784.0000 17239433430.0000 15358194706.0000 9502067581.0000 9966245420.0000 10452274339.0000 11997321882.0000 12035307511.0000 10797589694.0000 12987169501.0000 13594965745.0000 11688452551.0000 25330266211.0000 25193802521.0000 22797239590.0000 10514180475.0000 9631182783.0000 11565598523.0000 12596905903.0000 11728581093.0000 12901439202.0000 8091028648.0000 8267624870.0000 9094387357.0000 Putrescine 5343407222.0000 8463360419.0000 5877747944.0000 2178412472.0000 2155176330.0000 1939658697.0000 4265405505.0000 4123471193.0000 3711124074.0000 5335654656.0000 5253057176.0000 4727751458.0000 1393789217.0000 2166434209.0000 1254410295.0000 6535446729.0000 6634424860.0000 7188991402.0000 4382702882.0000 4436241779.0000 3944432594.0000 2913788393.0000 4751078555.0000 2622409554.0000 3535997098.0000 3454821744.0000 3889596808.0000 4699046898.0000 4612103378.0000 5073313716.0000 2892042240.0000 2935513151.0000 3229064466.0000 Pyroglutamic acid 210633686.0000 Ribitol 1395308503.0000 1650409837.0000 1534839353.0000 209101573.0000 9761117307.0000 1541508745.0000 6129381624.0000 5714126129.0000 6742319786.0000 Ribonic acid 2246277276.0000 5305662026.0000 2470905004.0000 4068787627.0000 Sedoheptulose 2288941608.0000 2060047447.0000 4985684372.0000 4794057062.0000 4314651356.0000 2857544803.0000 275374273.0000 2571790323.0000 Silanol_ trimethyl-_ phosphate 3:1 25320546631.0000 18692708746.0000 27852601294.0000 17476594440.0000 16671782761.0000 15004604485.0000 60608924904.0000 61781632118.0000 55603468906.0000 24275544082.0000 29768799352.0000 26791919417.0000 72422795972.0000 74269226986.0000 65180516375.0000 30026639429.0000 29704119631.0000 33029303372.0000 29348205485.0000 29022430365.0000 26413384937.0000 34625329278.0000 25980584769.0000 31162796350.0000 20408310793.0000 23524219272.0000 18367479714.0000 12400000000000.0000 11500000000000.0000 13600000000000.0000 30310440969.0000 28596469333.0000 31456116266.0000 16543457078.0000 17883076884.0000 19671384572.0000 Squalene 4029371643.0000 6149751184.0000 5836773325.0000 5253095993.0000 3843366338.0000 3461241071.0000 3115116964.0000 6581867044.0000 592368034.0000 Stearic acid 6238937499.0000 463576123.0000 6862831249.0000 295339049.0000 2658051441.0000 6415700907.0000 572969362.0000 5156724258.0000 2017359014.0000 2823321682.0000 2540989514.0000 8523914517.0000 6756049369.0000 9376305969.0000 1847315896.0000 1833427932.0000 1662584306.0000 1134080539.0000 1210848397.0000 1020672485.0000 3697542271.0000 1408824326.0000 3327788044.0000 1493969162.0000 1949057444.0000 2143963188.0000 3686304202.0000 3848924968.0000 4233817465.0000 Stigmasterol 2845185814.0000 3139998078.0000 282599827.0000 1155210237.0000 1270731261.0000 1474661380.0000 1567959205.0000 3204834085.0000 3525317494.0000 3232826021.0000 Succinic acid 1816045237.0000 2280283959.0000 1997649761.0000 7892531838.0000 7991178016.0000 7192060214.0000 4556127734.0000 4772906640.0000 4295615976.0000 7631977955.0000 8184586962.0000 7366128266.0000 1391375252.0000 1972756694.0000 1252237727.0000 5896719742.0000 6043024396.0000 6486391716.0000 7605287573.0000 8129964379.0000 6844758816.0000 6228088270.0000 6113127840.0000 5605279443.0000 8203990030.0000 6691006814.0000 7383591027.0000 4634197756.0000 4494459656.0000 5097617532.0000 3973615653.0000 4245087599.0000 4669596359.0000 4630497549.0000 5217578667.0000 5739336534.0000 Supraene 5470048869.0000 6985853702.0000 6017053756.0000 Tetrahydrofuran 1008313422.0000 7409852877.0000 9074820798.0000 4583430311.0000 trans-Geranylgeraniol 201758814.0000 2219346954.0000 Trisaminol 2814441396.0000 3719440904.0000 3095885536.0000 3175802801.0000 2900465521.0000 2610418969.0000 35596787748.0000 42354928083.0000 38119435275.0000 4735226905.0000 5302695735.0000 4772426162.0000 15727772110.0000 17184249374.0000 14154994899.0000 5706576015.0000 5165200135.0000 6277233617.0000 5473304752.0000 5425227895.0000 4925974277.0000 7526848104.0000 7751777451.0000 6774163294.0000 6102308108.0000 5804484178.0000 5492077297.0000 26597318579.0000 26481654318.0000 29257050437.0000 12556897282.0000 14018531769.0000 15420384946.0000 1041437305.0000 2437022765.0000 2680725042.0000 Tromethamine 12700000000000.0000 13600000000000.0000 1400000000000.0000 14699161950.0000 13404096652.0000 12063686987.0000 1100000000000.0000 11800000000000.0000 10600000000000.0000 14545252973.0000 13886145784.0000 12497531206.0000 1500000000000.0000 16200000000000.0000 13500000000000.0000 14456977476.0000 15036521971.0000 15902675224.0000 16695601238.0000 17427756314.0000 15026041114.0000 8323838272.0000 6522527446.0000 7491454445.0000 38623993635.0000 38608398145.0000 34761594272.0000 10100000000000.0000 29100000000000.0000 11100000000000.0000 9820893552.0000 7716617945.0000 8488279740.0000 14395028211.0000 13844200646.0000 15228620711.0000 Tyrosine 5974234238.0000 Undecanoic acid 3311175202.0000 Uracil 2243089664.0000 3422660388.0000 246739863.0000 3268676915.0000 2941809224.0000 1120114975.0000 5653135225.0000 5087821703.0000 1228016930.0000 1288138435.0000 1159324592.0000 3952518129.0000 1200523726.0000 3557266316.0000 1153342848.0000 1133424169.0000 1268677133.0000 3119566985.0000 3476681985.0000 2807610287.0000 8251371163.0000 8314933894.0000 7426234047.0000 6013506963.0000 2625795988.0000 5412156267.0000 6420521666.0000 5280065399.0000 7062573833.0000 5911974135.0000 6498037895.0000 7147841685.0000 7687589558.0000 8712720842.0000 9583992926.0000 Uridine 2404630827.0000 264509391.0000 1586942774.0000 1863514683.0000 1677163215.0000 6762375026.0000 3008480299.0000 6086137523.0000 1203757478.0000 3143508888.0000 108338173.0000 4946583462.0000 Xylitol 1888131193.0000 1699318074.0000 1635462596.0000 1471916336.0000 Xylo-hexos-5-ulose 493252070.0000 4568854505.0000 4111969055.0000 1699789436.0000 1782621958.0000 1604359762.0000 2094643615.0000 2054480173.0000 1885179254.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 10-Nonadecenoic acid 5312513 C00174 11-Eicosenoic acid 5282768 C16526 11-Octadecenoic acid 5281127 C08367 1,2-Butanediol 1,2-Dipalmitin 13-Docosenoic acid 5281116 C08316 13-Eicosenoic acid 13-Octadecenoic acid 5312441 1,5-Anhydroglucitol 64960 C07326 1-Methyladenosine 27476 C02494 1-Monooleoylglycerol 1-Monopalmitin 1-Palmitoleoyllysophosphatidic acid 1-Trimethylsilyl-3-[trimethylsilyloxy]urea 2,3,4-Trihydroxybutyric acid tetrakistrimethylsilyl 2-Aminoadipic acid 2-Aminomalonic acid 100714 C00872 2-Butenoic acid 637090 C01771 2-Deoxy-D-ribose 2-Ketoglutaric acid 51 C00026 2-Mannobiose 2-Monolinolenoylglycerol 2-Oleoylglycerol 2-Palmitoylglycerol 2-Propenoic acid 6581 C00511 3-Deoxyhexonic acid 3-Octenoic acid 3-Phenyllactic acid 3848 C01479 4-Aminobutanoic acid 119 C00334 5-Methyluridine 445408 7,10,13,16-Docosatetraenoic acid 5497181 C16527 9,12-Octadecadienoic acid 5280450 C01595 Adenine 190 C00147 Adenosine 60961 C00212 a-Linolenic acid 5280934 C06427 Arabinofuranose 440921 C06115 Arachidic acid 10467 C06425 Arachidonic acid 444899 C00219 Astaxanthin 5281224 C08580 Butanoic acid 264 C00246 Cadaverine 273 C01672 Carbamic acid 277 C01563 Carotene Cholesterol 5997 C00187 Citric acid 311 C00158 Cycloleucin 2901 C03969 D-Allose 12285879 C01487 D-Altrose D-Arabino-Hexonic acid D-Arabinose 444173 C00216 D--Cellobiose D--Cellobiose, octakistrimethylsilyl ether, D-Erythrofuranose D-Erythro-Pentofuranose Desogestrel 40973 C07629 D-Galactofuranose 295369328 C21066 D--Galactopyranose D-Galactopyranose 6036 C00124 D-Galactose 439357 C00124 D-Gluconic acid 10690 C00257 D-Glucose 5793 C00031 D-Lyxose C00476 D-Mannose 185698 C00159 Doconexent 445580 C06429 Docosanoic acid 8215 C08281 D-Ribose 5779 C00121 D--Talose Dulcitol 11850 C01697 D-Xylose 135191 C00181 Eicosapentaenoic Acid 446284 C06428 Ergosterol 444679 C01694 Ethanolamine 700 C00189 Ethylphosphonic acid Galactinol 381832774 C01235 Gentiobiose Gluconic acid 10690 C00257 Glycerol 753 C00116 Glyceryl-glycoside Guanosine 6802 C00387 Heptadecanoic acid 10465 Hexadecanoic acid 985 C00249 Hexanedioic acid 196 C06104 Hydroxyprogesterone 6238 C01176 L-5-Oxoproline 7405 C01879 Lactic Acid 107689 C00186 Lactose 84571 C00243 Lactulose 11333 C07064 L-Alanine 5950 C00041 Lanosterol 246983 C01724 L-Asparagine 6267 C00152 L-Aspartic acid 5960 C00049 L-Cysteine 5862 C00097 Leucylglycine 92843 C02155 L-Glutamic acid 33032 C00025 L-Glutamine 5961 C00064 L-Glycine L-Homoserine 12647 C00263 L-Lysine 5962 C00047 L-Ornithine 6262 C00077 L-Phenylalanine 6140 C00079 L-Proline 145742 C00148 L-Serine 5951 C00065 L-Sorbose 441484 C00247 L-Threonine 6288 C00188 L-Valine 6287 C00183 Malic acid 222656 C00149 Maltose 10991489 C00208 Mannobiose 448165 Melibiose 6602503 C05402 Myo-Inositol C00137 Myristic acid 11005 C06424 N-Acetyl-D-galactosamine 84265 C01132 N-Acetyl-D-glucosamine 439174 C00140 Niacinamide 936 C00153 Nonadecanoic acid 12591 C16535 Oleic Acid 445639 C00712 Oxalic acid 971 C00209 Palmitic Acid 985 C00249 Pentadecanoic acid 13849 C16537 Phosphoric acid 1004 C00009 Putrescine 1045 C00134 Pyroglutamic acid 7405 C01879 Ribitol C00474 Ribonic acid 5460677 C01685 Sedoheptulose 441483 C02076 Silanol, trimethyl-, phosphate 3:1 Squalene 638072 C00751 Stearic acid 5281 C01530 Stigmasterol 5280794 C05442 Succinic acid 1110 C00042 Supraene 638072 C00751 Tetrahydrofuran 8028 trans-Geranylgeraniol Trisaminol Tromethamine 6503 C07182 Tyrosine 6057 C00082 Undecanoic acid 8180 C17715 Uracil 1174 C00106 Uridine 6029 C00299 Xylitol 6912 C00379 Xylo-hexos-5-ulose METABOLITES_END #END