#METABOLOMICS WORKBENCH katherine_heal_20251027_151419 DATATRACK_ID:6603 STUDY_ID:ST004324 ANALYSIS_ID:AN007206 PROJECT_ID:PR002738 VERSION 1 CREATED_ON 11-06-2025 #PROJECT PR:PROJECT_TITLE Conserved pathway for homarine catabolism in environmental bacteria PR:PROJECT_SUMMARY Homarine (N-methylpicolinic acid) is a ubiquitous marine metabolite produced by PR:PROJECT_SUMMARY phytoplankton and noted for its bioactivity in marine animals, yet its microbial PR:PROJECT_SUMMARY degradation pathways are uncharacterized. Here, we identify a conserved operon PR:PROJECT_SUMMARY (homABCDER) that mediates homarine catabolism in bacteria using comparative PR:PROJECT_SUMMARY transcriptomics, mutagenesis, and targeted knockouts. Phylogenetic and genomic PR:PROJECT_SUMMARY analyses show this operon distributed across abundant bacterial clades, PR:PROJECT_SUMMARY including coastal copiotrophs (e.g., Rhodobacterales) and open-ocean oligotrophs PR:PROJECT_SUMMARY (e.g., SAR11, SAR116). High-resolution mass spectrometry revealed PR:PROJECT_SUMMARY N-methylglutamic acid and glutamic acid as key metabolic products of homarine in PR:PROJECT_SUMMARY both model and natural systems, with N-methylglutamate dehydrogenase catalyzing PR:PROJECT_SUMMARY their conversion. Metatranscriptomics showed responsive and in situ expression PR:PROJECT_SUMMARY of hom genes aligned with homarine availability. These findings uncover the PR:PROJECT_SUMMARY genetic and metabolic basis of homarine degradation, establish its ecological PR:PROJECT_SUMMARY relevance, and highlight homarine as a versatile growth substrate that feeds PR:PROJECT_SUMMARY into central metabolism via glutamic acid in diverse marine bacteria. PR:INSTITUTE University of Washington, School of Oceanography PR:LAST_NAME Heal PR:FIRST_NAME Katherine PR:ADDRESS 1501 NE Boat Street, Marine Science Building, Room G, Seattle PR:EMAIL katherine.heal@pnnl.gov PR:PHONE 612-616-4840 PR:DOI http://dx.doi.org/10.21228/M8R54Z #STUDY ST:STUDY_TITLE Homarine catabolism: Cobetia sp. OBi1 comparative metabolomics under homarine ST:STUDY_TITLE and glucose supported growth ST:STUDY_SUMMARY To uncover genes involved in homarine degradation, we grew Cobetia sp. OBi1 in ST:STUDY_SUMMARY minimal media with homarine as the sole carbon source and conducted comparative ST:STUDY_SUMMARY transcriptomics and metabolomics experiments. We compared three conditions: ST:STUDY_SUMMARY glucose (12 mM C, 0.8 mM NH4, control), homarine (12 mM C, no additional NH4), ST:STUDY_SUMMARY and glucose + homarine (12 mM C, 1 mM C, respectively with 0.8 mM NH4). ST:INSTITUTE University of Washington, School of Oceanography ST:LAST_NAME Heal ST:FIRST_NAME Katherine ST:ADDRESS 1501 NE Boat Street, Marine Science Building, Room G, Seattle ST:EMAIL katherine.heal@pnnl.gov ST:PHONE 612-616-4840 ST:SUBMIT_DATE 2025-10-27 #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Cobetia marina SU:TAXONOMY_ID 28258 SU:GENOTYPE_STRAIN OBi1 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_1 Sample source:Cell pellet | Treatment:Glucose RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_1.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_2 Sample source:Cell pellet | Treatment:Glucose RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_2.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_3 Sample source:Cell pellet | Treatment:Glucose RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_3.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_7 Sample source:Cell pellet | Treatment:Glucose + homarine RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_7.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_8 Sample source:Cell pellet | Treatment:Glucose + homarine RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_8.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_9 Sample source:Cell pellet | Treatment:Glucose + homarine RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_9.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_4 Sample source:Cell pellet | Treatment:Homarine RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_4.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_5 Sample source:Cell pellet | Treatment:Homarine RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_5.raw SUBJECT_SAMPLE_FACTORS - 211202_Smp_OBi1_6 Sample source:Cell pellet | Treatment:Homarine RAW_FILE_NAME(Raw file name)=211202_Smp_OBi1_6.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_1 Sample source:Supernatant | Treatment:Glucose RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_1.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_2 Sample source:Supernatant | Treatment:Glucose RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_2.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_3 Sample source:Supernatant | Treatment:Glucose RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_3.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_7 Sample source:Supernatant | Treatment:Glucose + homarine RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_7.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_8 Sample source:Supernatant | Treatment:Glucose + homarine RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_8.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_9 Sample source:Supernatant | Treatment:Glucose + homarine RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_9.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_4 Sample source:Supernatant | Treatment:Homarine RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_4.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_5 Sample source:Supernatant | Treatment:Homarine RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_5.raw SUBJECT_SAMPLE_FACTORS - 220302_Smp_OBi1_6 Sample source:Supernatant | Treatment:Homarine RAW_FILE_NAME(Raw file name)=220302_Smp_OBi1_6.raw #COLLECTION CO:COLLECTION_SUMMARY Isolate Owen Beach isolate 1 (OBi1) was obtained by enrichment culturing of CO:COLLECTION_SUMMARY seawater collected in Owen Beach (Tacoma, Washington). Seawater was collected in CO:COLLECTION_SUMMARY sterile polycarbonate bottles in February 2020. We amended 100 mL seawater CO:COLLECTION_SUMMARY samples with 12 mM C homarine and 0.1 mM sodium phosphate and incubated in CO:COLLECTION_SUMMARY aerated flasks at 22°C. Culture OD600 was measured daily to monitor growth. CO:COLLECTION_SUMMARY After three days, 50 uL samples were streaked on agar plates made with marine CO:COLLECTION_SUMMARY broth (Difco 2216) to isolate single colonies. Single colonies were picked and CO:COLLECTION_SUMMARY re-streaked twice in the same agar media. The isolated colonies were tested for CO:COLLECTION_SUMMARY growth on homarine in seawater from Owen Beach sterilized by filtering through a CO:COLLECTION_SUMMARY 0.22 um PES membrane and autoclaving. We supplied the medium with homarine and CO:COLLECTION_SUMMARY phosphate as before. OBi1 colonies re-grew on homarine and the isolate was CO:COLLECTION_SUMMARY selected for further analysis. Cobetia sp. OBi1 was grown in three conditions, CO:COLLECTION_SUMMARY as described for comparative transcriptomic analyses: homarine, glucose, and CO:COLLECTION_SUMMARY glucose+homarine. Overnight cultures of Cobetia sp. OBi1 (100 mL) were grown at CO:COLLECTION_SUMMARY 25°C grown in glucose-amended seawater media as described for Cobetia sp. OBi1 CO:COLLECTION_SUMMARY transcriptomics experiments. Next, 10 mL subsamples were taken from overnight CO:COLLECTION_SUMMARY culture and centrifuged for 15 minutes at 2800 g, and resuspended in the CO:COLLECTION_SUMMARY experimental growth media homarine, glucose, or glucose+homarine, in triplicate CO:COLLECTION_SUMMARY (again, as described for Cobetia sp. OBi1 transcriptomics experiments). These CO:COLLECTION_SUMMARY samples were incubated for 1 hr at 25°C in a dark shaker before harvesting. CO:COLLECTION_SUMMARY Cells were harvested by centrifugation for 15 minutes at 2800 g, and supernatant CO:COLLECTION_SUMMARY was collected and filtered through a 0.22 um PES membrane filter. Cell pellets CO:COLLECTION_SUMMARY and supernatant samples were stored at -80°C and -20°C, respectively. CO:SAMPLE_TYPE Bacterial cells #TREATMENT TR:TREATMENT_SUMMARY Cobetia sp. OBi1 was grown in three conditions, as described for comparative TR:TREATMENT_SUMMARY transcriptomic analyses: homarine, glucose, and glucose+homarine. Overnight TR:TREATMENT_SUMMARY cultures of Cobetia sp. OBi1 (100 mL) were grown at 25°C grown in TR:TREATMENT_SUMMARY glucose-amended seawater media as described for Cobetia sp. OBi1 transcriptomics TR:TREATMENT_SUMMARY experiments. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY For particulate metabolomics, cell pellets were extracted using a combination of SP:SAMPLEPREP_SUMMARY mechanical and chemical disruption techniques as described in previous work SP:SAMPLEPREP_SUMMARY (Boysen et al 2018). Metabolites from the supernatant were extracted using a SP:SAMPLEPREP_SUMMARY cation-exchange-based solid phase extraction technique as described previously SP:SAMPLEPREP_SUMMARY (Sacks et al 2022), with 1 mL of supernatant diluted into 10 mL of HPLC grade SP:SAMPLEPREP_SUMMARY water. Isotopically-labeled internal standards were added for normalization SP:SAMPLEPREP_SUMMARY purposes, as reported in Table S17 of SP:SAMPLEPREP_SUMMARY https://doi.org/10.21203/rs.3.rs-7359689/v1 #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY For HILIC chromatography, a SeQuant ZIC-pHILIC column (5 um particle size, 2.1 CH:CHROMATOGRAPHY_SUMMARY mm x 150 mm, from Millipore) was used with 10 mM ammonium carbonate in 85:15 CH:CHROMATOGRAPHY_SUMMARY acetonitrile to water (Solvent A) and 10 mM ammonium carbonate in 85:15 water to CH:CHROMATOGRAPHY_SUMMARY acetonitrile (Solvent B) at a flow rate of 0.15 mL/min. This column was compared CH:CHROMATOGRAPHY_SUMMARY with a Waters UPLC BEH amide and a Millipore cHILIC column; the pHILIC showed CH:CHROMATOGRAPHY_SUMMARY superior reproducibility and peak shapes. The column was held at 100% A for 2 CH:CHROMATOGRAPHY_SUMMARY minutes, ramped to 64% B over 18 minutes, ramped to 100% B over 1 minute, held CH:CHROMATOGRAPHY_SUMMARY at 100% B for 5 minutes, and equilibrated at 100% A for 25 minutes (50 minutes CH:CHROMATOGRAPHY_SUMMARY total). The column was maintained at 30 C. The injection volume was 2 µL for CH:CHROMATOGRAPHY_SUMMARY samples and standard mixes. When starting a batch, the column was equilibrated CH:CHROMATOGRAPHY_SUMMARY at the starting conditions for at least 30 minutes. To improve the performance CH:CHROMATOGRAPHY_SUMMARY of the HILIC column, we maintained the same injection volume, kept the CH:CHROMATOGRAPHY_SUMMARY instrument running water blanks between samples as necessary, and injected CH:CHROMATOGRAPHY_SUMMARY standards in a representative matrix in addition to standards in water. After CH:CHROMATOGRAPHY_SUMMARY each batch, the column was flushed with 10 mM ammonium carbonate in 85:15 water CH:CHROMATOGRAPHY_SUMMARY to acetonitrile for 20 to 30 minutes. CH:METHODS_ID CH001683 CH:INSTRUMENT_NAME Waters Acquity I-Class CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:COLUMN_TEMPERATURE 30 CH:FLOW_GRADIENT The column was held at 100% A for 2 minutes, ramped to 64% B over 18 minutes, CH:FLOW_GRADIENT ramped to 100% B over 1 minute, held at 100% B for 5 minutes, and equilibrated CH:FLOW_GRADIENT at 100% A for 25 minutes CH:FLOW_RATE 0.15 mL/min CH:SOLVENT_A 85% acetonitrile/15% water; 10 mM ammonium carbonate CH:SOLVENT_B 15% acetonitrile/85% water; 10 mM ammonium carbonate CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS MS acquisition Comments: Polarity switching was used with a scan range of 60 to MS:MS_COMMENTS 900 m/z and a resolution of 60,000. MS parameters were as follows: capillary MS:MS_COMMENTS temperature was 320 ∞C, the H-ESI spray voltage was 3.3 kV, and the auxiliary MS:MS_COMMENTS gas heater temperature was 100 ∞C. The S-lens RF level was 65. Sheath gas, MS:MS_COMMENTS auxiliary gas, and sweep gas flow rates were maintained at 16, 3, and 1, MS:MS_COMMENTS respectively. MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak area MS_METABOLITE_DATA_START Samples 211202_Smp_OBi1_1 211202_Smp_OBi1_2 211202_Smp_OBi1_3 211202_Smp_OBi1_7 211202_Smp_OBi1_8 211202_Smp_OBi1_9 211202_Smp_OBi1_4 211202_Smp_OBi1_5 211202_Smp_OBi1_6 220302_Smp_OBi1_1 220302_Smp_OBi1_2 220302_Smp_OBi1_3 220302_Smp_OBi1_7 220302_Smp_OBi1_8 220302_Smp_OBi1_9 220302_Smp_OBi1_4 220302_Smp_OBi1_5 220302_Smp_OBi1_6 Factors Sample source:Cell pellet | Treatment:Glucose Sample source:Cell pellet | Treatment:Glucose Sample source:Cell pellet | Treatment:Glucose Sample source:Cell pellet | Treatment:Glucose + homarine Sample source:Cell pellet | Treatment:Glucose + homarine Sample source:Cell pellet | Treatment:Glucose + homarine Sample source:Cell pellet | Treatment:Homarine Sample source:Cell pellet | Treatment:Homarine Sample source:Cell pellet | Treatment:Homarine Sample source:Supernatant | Treatment:Glucose Sample source:Supernatant | Treatment:Glucose Sample source:Supernatant | Treatment:Glucose Sample source:Supernatant | Treatment:Glucose + homarine Sample source:Supernatant | Treatment:Glucose + homarine Sample source:Supernatant | Treatment:Glucose + homarine Sample source:Supernatant | Treatment:Homarine Sample source:Supernatant | Treatment:Homarine Sample source:Supernatant | Treatment:Homarine (3-Carboxypropyl)trimethylammonium 2215316.0000 1889054.0000 1889147.0000 1932192.0000 1627394.0000 1559427.0000 1981829.0000 1828981.0000 1859975.0000 5-Hydroxyectoine 7385974000.2731 7415437039.4155 7069163385.8703 6280253220.9755 6096294962.6156 4915932626.7076 1755776625.1342 2032956747.3176 1813413449.6767 75865160.0000 84060360.0000 91350264.0000 79572088.0000 85839192.0000 160505856.0000 101914128.0000 103045072.0000 98302352.0000 Adenine 738169536.0000 664260032.0000 722788992.0000 843665984.0000 670674304.0000 249466160.0000 713691968.0000 144095008.0000 772798848.0000 Adenosine 1055640592.0941 679597251.0399 967088069.6363 834355753.1136 535410658.5848 574841590.1385 535339497.0818 346341930.9689 218767161.3296 Citrulline 66183513.2706 66644587.6411 68490381.2275 45299574.6524 49742996.1002 41497136.9841 2241873.5238 3356168.5475 2851029.3128 Creatine 1557110.3857 358415.5601 Cys-Gly_ oxidized 4986792.0000 4226584.0000 4489927.0000 31568214.0000 2212512.0000 952442.0000 23052542.0000 8002644.0000 5896514.0000 Cytidine 104450923.8917 67335661.0314 95130317.7728 83523741.0658 59411321.9485 47373783.0088 26079418.1937 13927672.4084 11923012.8688 Cytosine 83168024.0000 102633864.0000 120938208.0000 110313168.0000 77612944.0000 99996136.0000 62171400.0000 43867024.0000 62812656.0000 Deoxyadenosine 40954948.0000 34776492.0000 41678956.0000 39392984.0000 33581004.0000 30069012.0000 26420520.0000 14547994.0000 12929305.0000 Dimethylsulfoniopropionate 819221.0000 Ectoine 19705216139.2599 16893708319.3337 18635152059.2988 36084140011.4580 36973712027.6572 29563654436.3444 10094191317.6038 10783679878.8708 8086966212.7103 1187975168.0000 1567202176.0000 1781899392.0000 767026112.0000 682682880.0000 1427683072.0000 295942368.0000 287789248.0000 267820192.0000 Glucosamine 1191906.7922 1580299.3137 1191210.2615 5158484.3493 5336972.7440 2988565.5619 6694857.7555 5962261.6217 6095883.0787 Glutamylphenylalanine 471607.4510 501076.5732 331763.9006 374185.7045 248551.2555 146496.2119 Glutathione 6615193.6974 1507080.0875 602409.3434 11597786.3889 295962.4724 5621657.7400 Glutathione disulfide 437202.3104 251257.6162 253843.0507 602943.3316 1666436.6136 2272267.4563 445.5849 1474684.5740 247221.8942 Glycerophosphocholine Glycine 4851746.7182 5997902.7969 4864490.4275 2941508.5072 3732575.9622 3033598.1751 3344907.7770 1590128.5600 4007396.5617 Gonyol 340641.0000 246869.0000 297647.0000 51311.0000 124972.0000 120774.0000 137694.0000 Guanine 40491464.0000 58790940.0000 52941904.0000 62686852.0000 51091808.0000 23479088.0000 39425044.0000 13278000.0000 19844214.0000 Guanosine 59441112.4889 37387303.7317 51671634.7074 52267442.2749 36090290.3135 28415319.7198 36811367.0763 20134671.1022 10900094.1657 Homarine 4286567.3657 21003953.7510 4242670.7772 67884757468.5605 69629890076.9244 66434056317.3346 99659761454.9316 86637515284.7491 82994951937.2581 71943851.6982 28019864.0928 23981205.0255 32749008861.7638 28515971817.0459 24587659897.7943 796895555075.2802 790109767400.4034 762407005690.8823 Hydroxyproline 550721.3466 531730.9948 484794.7856 372497.8271 411850.8711 247390.0987 515697.3279 525277.6115 468940.4244 1903279.0000 1462099.0000 2018273.0000 1430083.0000 1793185.0000 1851489.0000 2693833.0000 1335685.0000 Hypoxanthine 31619362.0000 209196096.0000 303521856.0000 61409108.0000 110271168.0000 102499816.0000 199413296.0000 15480982.0000 28064924.0000 5610243.5146 7534720.9314 2899486.5689 16160859.3051 24261859.0230 10428042.9874 L-Alanine 140765821.9602 126678036.0624 146612056.4654 111447968.8948 114350682.4164 96710356.6010 19986109.5932 20622578.9111 21090449.3053 L-Arginine 77777332.0868 69563850.2500 76618815.0207 63910423.5271 63428903.4757 56848627.0102 19457040.5163 21512616.6923 16462937.4127 L-Arginosuccinic acid 1133292.4811 1267903.5336 1063908.7548 756788.0184 775352.4657 588121.3664 85583.5172 95403.0165 81804.5799 L-Aspartic acid 49678812.0000 50483192.0000 43244168.0000 30738808.0000 29656290.0000 27591790.0000 8487434.0000 8748151.0000 8847333.0000 L-Cystathionine 153294.7971 144810.8827 171782.0736 89290.2999 91859.9815 81281.7812 L-Cystine 2165225.0000 5722112.0000 1828051.0000 93706.0000 1550507.0000 1626723.0000 1603942.0000 80634.0000 2593986.0000 L-Glutamic acid 1136915501.3090 1120340080.4959 1151938004.4665 4002385279.8268 4263904638.3346 3765930939.1622 1550247233.0835 1034119414.0993 980810066.5919 58283678.1712 66514982.4723 66929124.7934 66819372.3806 92948004.6307 124772243.3387 29952320.5754 25929044.7507 24453932.7318 L-Glutamine 725744953.8649 681631010.3179 659301919.6380 1988211489.1870 2207338457.2291 1957531484.4931 57330771.9852 180501029.3826 147195993.5503 13385659.1763 18670910.1264 22409762.8070 18255766.8155 40891713.8775 36817627.9503 3116127.1655 1618391.1804 2131879.2925 L-Histidine 20120765.9146 19911861.5918 20049369.0920 13710969.9263 13949800.4847 11774783.5355 2511116.8011 2815214.6257 2066993.6298 L-Homoserine 15054816.2056 17216992.8520 17071492.7208 59520578.7386 64376475.0354 55772130.8245 28505444.9961 25796664.3263 20936110.5300 L-Isoleucine 56891530.1126 47472230.7795 52883419.9150 43096548.6461 38278422.8455 44021292.5987 22443433.2001 21483153.5317 27438499.8841 L-Lysine 22536509.1502 18288415.7417 21681186.3757 17655569.3306 17711103.6732 15065294.1525 11381532.4992 10823490.2059 7752166.4147 L-Methionine 27490392.0000 28766374.0000 27932634.0000 20716618.0000 20922208.0000 19157482.0000 10361659.0000 9074712.0000 9413792.0000 L-Methionine S-oxide L-Ornithine 5536026.8098 5027084.5767 5189736.6329 4523883.4484 4497187.2386 4835546.6254 986024.1329 1142974.3250 1226996.2773 L-Proline 70846184.1654 56818725.9532 67591268.5463 63271300.9854 63552978.6669 60024849.2300 16366287.0357 19742112.4207 14908785.6001 L-Serine 13119912.3429 8970411.2111 12352025.6810 9073897.5586 8172021.4874 7732356.7333 3597625.0314 3811183.8091 3358040.1441 L-Threonine 51277303.1064 40158759.3553 51466235.4092 34177941.1032 33539101.1462 32152700.4579 10875409.6879 10681463.9604 7771445.1908 L-Tyrosine 8694041.2409 9025724.4565 9047569.4615 9479695.9040 9261433.6786 9013798.4449 7728718.3605 6851649.8187 6448922.3092 N6-Methyladenine 238042.8427 332230.6552 341225.9560 262639.5639 312585.5374 196629.0454 145743.2788 65037.1487 115860.2438 N-Acetyl-D-glucosamine 2379574.0000 2142352.0000 2257269.0000 1995437.0000 1899973.0000 2203724.0000 618518.0000 608745.0000 526040.0000 N-Acetylmuramic acid 2066117.0000 2026063.0000 2164622.0000 1775095.0000 1640697.0000 2019020.0000 261582.0000 235704.0000 207792.0000 n-methyl glutamic acid 7770834.5361 7422600.6621 7363005.8584 35120222.4294 33575177.2607 41594393.7810 886143621.8509 1082561258.8246 1065225979.7483 982172.8299 1258641.2037 1162832.9352 2176817.0409 3786995.5329 4261921.2529 152949605.7467 150805659.5872 84683767.2403 Ophthalmic acid 5528619.7213 6434962.0818 4504674.5575 3689812.3066 2449514.6631 1791215.6901 4457952.2831 24464593.1299 27696597.8172 Pipecolic acid 55330640.4899 46310322.2987 51910535.4653 39819450.8721 40800505.1063 32814790.9404 23961073.3177 23840476.8991 21635261.7926 Thiamine diphosphate 2207492.2260 1598186.5621 1603575.3992 1710812.8569 1461945.9759 1308506.2498 1177564.6695 1428537.4095 989569.6328 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 (3-Carboxypropyl)trimethylammonium cpd:C01181 146.118104 5-Hydroxyectoine cpd:C16432 159.076968 Adenine cpd:C00147 136.06232 Adenosine cpd:C00212 268.10458 Citrulline cpd:C00327 176.103517 Creatine cpd:C00300 132.077302 Cys-Gly, oxidized cpd:C01419 355.074605 Cytidine cpd:C00475 244.093347 Cytosine cpd:C00380 112.051087 Deoxyadenosine cpd:C00559 252.109665 Dimethylsulfoniopropionate cpd:C04022 135.047977 Ectoine cpd:C06231 143.082053 Glucosamine NA 180.087199 Glutamylphenylalanine NA 295.129398 Glutathione cpd:C00051 308.091634 Glutathione disulfide cpd:C00127 613.159793 Glycerophosphocholine cpd:C00670 258.110652 Glycine cpd:C00037 76.039854 Gonyol NA 179.074191 Guanine cpd:C00242 152.057235 Guanosine cpd:C00387 284.099495 Homarine NA 138.055503 Hydroxyproline cpd:C01157 132.066069 Hypoxanthine cpd:C00262 137.046336 L-Alanine cpd:C00041 90.055504 L-Arginine cpd:C00062 175.119501 L-Arginosuccinic acid cpd:C03406 291.13046 L-Aspartic acid cpd:C00049 134.045334 L-Cystathionine cpd:C02291 223.075255 L-Cystine cpd:C00491 241.031677 L-Glutamic acid cpd:C00025 148.060984 L-Glutamine cpd:C00064 147.076968 L-Histidine cpd:C00135 156.077302 L-Homoserine cpd:C00263 120.066069 L-Isoleucine cpd:C00407 132.102454 L-Lysine cpd:C00047 147.113353 L-Methionine cpd:C00073 150.058876 L-Methionine S-oxide cpd:C02989 166.053791 L-Ornithine cpd:C00077 133.097703 L-Proline cpd:C00148 116.071154 L-Serine cpd:C00065 106.050419 L-Threonine cpd:C00188 120.066069 L-Tyrosine cpd:C00082 182.081719 N6-Methyladenine cpd:C08434 150.07797 N-Acetyl-D-glucosamine cpd:C00140 222.097764 N-Acetylmuramic acid cpd:C02713 294.118894 n-methyl glutamic acid cpd:C01046† 162.076634 Ophthalmic acid cpd:C21016 290.135212 Pipecolic acid cpd:C00408 130.086804 Thiamine diphosphate cpd:C00068 425.044974 METABOLITES_END #END