#METABOLOMICS WORKBENCH hormel101_20160720_134102 DATATRACK_ID:681 STUDY_ID:ST000434 ANALYSIS_ID:AN000684 VERSION 1 CREATED_ON 01-19-2023 #PROJECT PR:PROJECT_TITLE Impact of Long-Term Poor and Good Glycemic Control on Metabolomics Alterations PR:PROJECT_TITLE in Type 1 Diabetic People. PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY The objective of the study was to determine whether T1D with good glycemic PR:PROJECT_SUMMARY control have persistent abnormalities of metabolites and pathways that exist in PR:PROJECT_SUMMARY T1D with poor glycemic control. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Endocrinology PR:LABORATORY Mayo Clinic Metabolomics Resource Core PR:LAST_NAME Nair PR:FIRST_NAME Sreekumaran PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Nair.K@mayo.edu PR:PHONE 507-285-2415 PR:DOI http://dx.doi.org/10.21228/M8W02Q #STUDY ST:STUDY_TITLE Quantitative measurements of free fatty acid in T1D poor control, good control, ST:STUDY_TITLE and controls. ST:STUDY_TYPE Quantitative measurements of free fatty acid ST:STUDY_SUMMARY The objective of the study was to determine whether T1D with good glycemic ST:STUDY_SUMMARY control have persistent abnormalities of metabolites and pathways that exist in ST:STUDY_SUMMARY T1D with poor glycemic control. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Endocrinology ST:LABORATORY Mayo Clinic Metabolomics Resource Core ST:LAST_NAME Nair ST:FIRST_NAME Sreekumaran ST:ADDRESS 200 First Street SW, Rochester, MN 55905 ST:EMAIL Nair.K@mayo.edu ST:PHONE 507-285-2415 ST:SUBMIT_DATE 2016-07-20 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS ms3332-10 sample10 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-20 sample12 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-22 sample14 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-20 sample16 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-12 sample18 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-2 sample2 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-14 sample20 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-16 sample22 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-25 sample24 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-16 sample26 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-18 sample28 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-28 sample30 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-25 sample31 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-14 sample32 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-27 sample33 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-4 sample34 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-6 sample35 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-36 sample36 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-50 sample37 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-20 sample38 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-28 sample39 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-4 sample4 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-8 sample40 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-14 sample41 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-10 sample42 treatment:ND SUBJECT_SAMPLE_FACTORS ms3333-12 sample43 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-54 sample44 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-6 sample6 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-8 sample8 treatment:ND SUBJECT_SAMPLE_FACTORS ms3332-1 sample1 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-19 sample11 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-21 sample13 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-23 sample15 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-11 sample17 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-13 sample19 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-15 sample21 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-24 sample23 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-26 sample25 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-17 sample27 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-27 sample29 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-3 sample3 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-5 sample5 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-7 sample7 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3332-9 sample9 treatment:T1D good glycemic control SUBJECT_SAMPLE_FACTORS ms3333-1 sample45 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-21 sample46 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-7 sample47 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-22 sample48 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-9 sample49 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-11 sample50 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-23 sample51 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-13 sample52 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-15 sample53 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-3 sample54 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-5 sample55 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-16 sample56 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-18 sample57 treatment:T1D poor glycemic control SUBJECT_SAMPLE_FACTORS ms3333-19 sample58 treatment:T1D poor glycemic control #COLLECTION CO:COLLECTION_SUMMARY At 5:00 AM after an overnight fast, baseline blood samples were collected from CO:COLLECTION_SUMMARY study participants. Plasma samples were stored at 80°C until analysis. CO:SAMPLE_TYPE Blood. Plasma was isolated for MS analysis. #TREATMENT TR:TREATMENT_SUMMARY Participants were admitted to the Clinical Research Unit at St Mary’s Hospital TR:TREATMENT_SUMMARY (Rochester, Minnesota) the evening before the study and spent overnight in the TR:TREATMENT_SUMMARY Clinical Research Unit. The participants were given a standard meal on the TR:TREATMENT_SUMMARY evening of the admission after which they fasted overnight. Participants with TR:TREATMENT_SUMMARY T1D were treated with insulin as per their usual individual programs. At 5:00 AM TR:TREATMENT_SUMMARY after an overnight fast, baseline blood samples were collected from study TR:TREATMENT_SUMMARY participants. Plasma samples were stored at 80°C until analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma quality-control samples used in the study were prepared from pooled SP:SAMPLEPREP_SUMMARY plasma spiked with a selection of metabolites to mimic elevated levels of SP:SAMPLEPREP_SUMMARY metabolites during I− (insulin withdrawn) condition. Plasma was spiked with a SP:SAMPLEPREP_SUMMARY standard mixture (3:1 ratio of plasma to spiking solution) containing 100 μg/mL SP:SAMPLEPREP_SUMMARY niacin, hypoxanthine, leucine, isoleucine, phenylalanine, tryptophan, citric SP:SAMPLEPREP_SUMMARY acid, glucose, hippuric acid, and taurocholic acid dissolved in 1:1 SP:SAMPLEPREP_SUMMARY acetonitrile/water. All plasma samples (200 μL) were thawed on ice at 4°C SP:SAMPLEPREP_SUMMARY followed by deproteinization with methanol (1:4 ratio of plasma to methanol) and SP:SAMPLEPREP_SUMMARY vortexed for 10 s, followed by incubation at −20°C for 2 h. The samples were SP:SAMPLEPREP_SUMMARY then centrifuged at 15,871g for 30 min at 4°C. The supernatants were SP:SAMPLEPREP_SUMMARY lyophilized (Savant, Holbrook, NY) and stored at −20°C prior to analysis. The SP:SAMPLEPREP_SUMMARY samples were reconstituted in 50% H2O/acetonitrile and passed through a Microcon SP:SAMPLEPREP_SUMMARY YM3 filter (Millipore Corporation). The supernatants were transferred to SP:SAMPLEPREP_SUMMARY analytical vials, stored in the autosampler at 4°C, and analyzed within 48 h of SP:SAMPLEPREP_SUMMARY reconstitution in buffer. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Concentration and isotopic enrichment of palmitic acid from extracted plasmas CH:CHROMATOGRAPHY_SUMMARY were simultaneously measured against an extracted concentration standard curve CH:CHROMATOGRAPHY_SUMMARY as well as an enrichment standard curve on the Applied Biosystem API5000 mass CH:CHROMATOGRAPHY_SUMMARY spectrometer-MS (Foster City, CA) coupled with a Cohesive TX2 liquid CH:CHROMATOGRAPHY_SUMMARY chromatography system-LC (Franklin, MA). This system provides two LCs connected CH:CHROMATOGRAPHY_SUMMARY in parallel to the mass spectrometer, allowing twice the number of samples to be CH:CHROMATOGRAPHY_SUMMARY analyzed by using tandem sample injection. The LCs were controlled by Aria CH:CHROMATOGRAPHY_SUMMARY software (Cohesive Technology). Palmitic and heptadecanoic acids were separated CH:CHROMATOGRAPHY_SUMMARY on the LCs using an Ascentis C18, 2.7 μm, 2.1 × 150 mm column using two CH:CHROMATOGRAPHY_SUMMARY buffers. Buffer A was 80% acetonitrile, 0.5 mM ammonium acetate; buffer B was CH:CHROMATOGRAPHY_SUMMARY 99% acetonitrile, 1% 0.5 mM ammonium acetate. The flow rate was 0.4 ml/min, and CH:CHROMATOGRAPHY_SUMMARY the gradient conditions were as follows: 0–8 min isocratic at 55% B, 8–8.5 CH:CHROMATOGRAPHY_SUMMARY min 55⇒95% B, 8.5–10 min isocratic at 95% B, 10–10.5 min 95⇒55% B, and CH:CHROMATOGRAPHY_SUMMARY 10.5–12 min isocratic at 55% B. One tenth of the volume of each concentration CH:CHROMATOGRAPHY_SUMMARY standard and each plasma sample were resuspended in 400 μl of buffer A prior to CH:CHROMATOGRAPHY_SUMMARY injecting 10 μl onto the LC/MS. The chromographic separation of linoleic acid, CH:CHROMATOGRAPHY_SUMMARY palmitic acid, oleic acid, eladic acid, and heptadecanoic acid (internal CH:CHROMATOGRAPHY_SUMMARY standard) are depicted in Fig. 1A. Although palmitic and oleic acid peaks CH:CHROMATOGRAPHY_SUMMARY overlap, they are distinguishable by MS, whereas eladic acid, which is CH:CHROMATOGRAPHY_SUMMARY indistinguishable from oleic acid by MS, is easily separated by chromatography. CH:CHROMATOGRAPHY_SUMMARY Fig. 1B depicts the M+2 peaks for palmitate and heptadecanoate and the M+16 peak CH:CHROMATOGRAPHY_SUMMARY for palmitate of a plasma sample from a volunteer receiving a [U-13C]palmitate CH:CHROMATOGRAPHY_SUMMARY infusion. Palmitate elutes at 6.2 min and heptadecanoate acid at 7.1 min; CH:CHROMATOGRAPHY_SUMMARY however, in Fig. 1B the retention times are shown as 1.2 and 2.9 min because of CH:CHROMATOGRAPHY_SUMMARY the 3 min delay set in the LC method before diverting the flow to the MS for CH:CHROMATOGRAPHY_SUMMARY acquisition. The MS was set to acquire for only 5 min, allowing MS data CH:CHROMATOGRAPHY_SUMMARY acquisition from the second LC to begin while the first LC finishes its 12 min CH:CHROMATOGRAPHY_SUMMARY gradient. The MS was equipped with a turbo ion spray interface with the heater CH:CHROMATOGRAPHY_SUMMARY set at 60°C, spray voltage at 5500 V, sheath gas at 50, sweep gas at 40, and CH:CHROMATOGRAPHY_SUMMARY transfer capillary at 270°C. Palmitate, [13C16]palmitate and heptadecanoate CH:CHROMATOGRAPHY_SUMMARY were selectively monitored at m/z 257, m/z 271 in negative mode. Palmitate was CH:CHROMATOGRAPHY_SUMMARY monitored as [M+2−H]− and [M+16−H]−. Heptadecanoic was also monitor as CH:CHROMATOGRAPHY_SUMMARY [M+2−H]− . Therefore m/z 271 was either [13C16]palmitate or heptadecanoate, CH:CHROMATOGRAPHY_SUMMARY depending on where it eluted in the LC gradient. CH:INSTRUMENT_NAME Cohesive TX2 liquid chromatography system CH:COLUMN_NAME Ascentis C18 (150 x 2.1mm,2.7um) CH:FLOW_GRADIENT 0–8 min isocratic at 55% B, 8–8.5 min 55⇒95% B, 8.5–10 min isocratic at CH:FLOW_GRADIENT 95% B, 10–10.5 min 95⇒55% B, and 10.5–12 min isocratic at 55% B. CH:FLOW_RATE 0.4 ml/min CH:SOLVENT_A 80% acetonitrile/20% water; 0.5 mM ammonium acetate CH:SOLVENT_B 99% acetonitrile/1% water; 0.5 mM ammonium acetate CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex API 5000 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS uM MS_METABOLITE_DATA_START Samples sample10 sample12 sample14 sample16 sample18 sample2 sample20 sample22 sample24 sample26 sample28 sample30 sample31 sample32 sample33 sample34 sample35 sample36 sample37 sample38 sample39 sample4 sample40 sample41 sample42 sample43 sample44 sample6 sample8 sample1 sample11 sample13 sample15 sample17 sample19 sample21 sample23 sample25 sample27 sample29 sample3 sample5 sample7 sample9 sample45 sample46 sample47 sample48 sample49 sample50 sample51 sample52 sample53 sample54 sample55 sample56 sample57 sample58 Factors treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control treatment:T1D poor glycemic control arachidonic 3.8300 5.3800 4.8000 5.7900 3.3100 4.0300 4.6500 4.6300 3.0900 4.2800 5.3900 2.1500 3.9500 3.7400 2.2300 5.6900 3.3300 2.3800 7.7800 3.4400 2.0700 3.9100 4.5400 4.4200 3.9000 4.4100 1.2200 4.6900 3.7900 4.5400 4.9800 3.0100 5.7900 4.8800 4.4800 3.0400 3.6500 2.7900 6.1500 3.5000 3.4600 3.4700 3.9300 4.4800 4.2700 2.9600 4.1800 3.8900 3.1800 4.1600 7.7300 3.9300 1.9400 3.6600 3.0000 1.8700 9.8500 2.3700 elaidic 8.3400 14.8600 14.1000 14.9600 5.2100 11.0700 5.6000 12.1900 10.3600 12.6500 11.4200 7.4900 6.4000 6.9600 4.4800 13.3300 6.1600 7.2300 10.1900 7.0100 7.5900 12.9700 13.3900 5.8500 8.9400 12.6100 16.7700 16.4100 8.5100 21.1600 14.1400 10.4200 19.9900 13.6700 12.8600 22.7900 26.1300 9.5500 10.1000 13.8500 16.6100 5.2300 12.1300 14.8800 10.3900 9.1000 13.5300 12.5900 3.5900 10.6800 6.2100 9.5700 7.1500 10.7800 5.5300 7.3500 12.5500 8.4400 linoleic 83.9300 317.0700 183.8300 311.9200 39.4900 91.4500 72.4600 120.9300 60.3900 118.9400 214.7800 86.0800 71.2400 61.7600 72.8800 175.1400 37.1100 77.6500 92.4700 78.9400 87.3600 98.9400 112.7800 70.6000 100.3500 118.0500 337.0500 96.4800 76.4300 215.2900 217.3300 91.6400 291.5800 193.4900 71.6500 88.8300 415.5000 175.1800 170.9700 279.2100 142.7500 57.3300 130.8800 202.3700 114.0100 105.5100 98.2900 67.8400 36.7400 96.1800 201.3500 171.4600 75.8100 97.3100 20.1900 105.5600 272.7200 89.4800 linolenic 6.6900 34.5600 11.7900 34.5900 3.5800 6.2600 5.9100 10.6100 2.0600 9.6900 16.1800 7.9800 5.6400 4.6200 3.8600 12.1300 3.6800 5.8400 18.1300 7.7100 8.0700 6.0500 9.5000 5.6200 7.5900 7.6400 45.5500 6.2400 7.0600 16.9000 23.8000 4.7500 26.6500 15.6400 6.3900 5.6100 30.5700 15.3100 12.1100 28.7100 10.0100 5.1000 7.7100 17.5500 7.0000 8.5000 6.1300 4.0300 4.5600 6.7000 36.1000 5.9200 6.2900 7.2100 2.6300 5.9100 28.3100 3.8500 myristic 5.9600 13.8100 12.2900 13.7400 3.7600 12.9000 5.9200 9.8400 5.3200 9.8600 11.3400 4.6900 9.1400 10.3700 3.2500 22.6300 8.8900 5.5700 25.0500 7.6600 4.5900 18.9000 9.7700 6.0300 11.1000 12.3700 21.9000 12.2400 9.6900 27.7400 9.0300 6.8400 14.9100 17.2600 12.1200 6.2100 21.9100 3.6800 8.2400 10.3300 16.3200 4.4600 9.0100 13.6300 11.4700 9.0400 9.8300 11.2400 2.6000 11.9600 10.5700 11.6800 5.5000 11.0600 2.3900 5.4400 11.8500 5.9300 oleic 133.4050 270.6450 259.1220 270.6450 79.4250 143.2540 161.3170 150.2920 91.3700 139.7260 181.3280 94.1370 135.5340 119.8710 75.2880 294.1240 102.8730 83.6730 101.7550 128.2260 92.3090 165.2650 134.9480 157.0310 172.2190 238.6030 256.1290 191.0970 115.2100 331.7340 250.4610 130.6980 300.4510 240.6830 141.6180 130.4390 480.1440 118.8070 251.5370 187.6000 245.9520 99.0500 235.8800 299.1370 222.7950 96.5870 197.0960 193.6670 53.5430 185.5630 125.6770 175.2060 82.8240 167.7630 28.9400 119.1720 280.1050 136.3030 palmitic 93.0200 138.3900 149.7800 138.3900 61.5100 115.2900 123.1800 123.9000 60.5500 128.5800 142.9800 69.1400 105.4800 96.8700 58.3200 287.6600 88.2300 50.5200 76.1400 87.8600 68.8300 144.2800 127.3400 128.9800 137.9100 170.4800 164.0800 144.3200 108.2300 220.2800 128.1100 73.9500 167.8700 186.0100 119.9600 94.8500 305.9000 72.1000 153.8100 134.4300 154.3200 61.4000 123.2800 179.0000 121.9400 94.8700 151.0800 143.5600 38.2600 128.7600 70.6400 171.1800 50.4200 126.7800 29.0700 62.1100 145.8800 62.9900 palmitoleic 22.0000 51.3300 44.9700 51.3300 9.5200 19.7600 24.6100 15.4400 7.6500 15.5300 20.1300 8.1800 11.4130 20.4690 10.0510 47.8840 14.9720 13.1200 19.8500 16.4360 8.2620 21.4200 9.3090 24.8890 17.6830 17.4950 23.0500 22.4900 8.7700 56.0700 29.3600 11.1900 27.9300 19.5800 16.1300 11.9400 60.5600 8.6300 34.3800 14.0600 26.9100 16.0200 28.9800 28.5600 16.0080 7.6850 12.6120 21.8560 3.7350 17.8710 16.9900 20.6090 9.6750 17.6200 3.2460 17.3650 26.7300 10.8640 stearic 26.1500 36.2100 36.1800 36.2100 24.0200 38.2300 41.2400 48.6300 37.0800 49.1600 46.7700 27.9000 29.7000 26.9000 16.8600 64.4300 28.5400 19.5300 22.0800 33.2100 27.0700 34.5600 47.4800 42.8500 51.1100 61.6900 43.3800 55.2200 52.0200 60.2700 50.8200 37.0400 78.5300 69.9600 52.5000 48.0200 89.5500 27.1700 52.4400 54.3600 56.2300 22.4400 35.1800 65.8900 47.1400 48.6000 68.9500 57.8200 21.2300 44.1900 24.7500 56.1200 16.0300 49.9200 15.4900 21.6800 58.7900 24.6700 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 arachidonic elaidic linoleic linolenic myristic oleic palmitic palmitoleic stearic METABOLITES_END #END