Metabolites were identified with Progenesis QI against HMDB, Lipid Maps and an in-house library. OPLS-DA (VIP > 1) and Student’s t-test (P < 0.05) in ropls defined differential metabolites between day 0 and day 180. KEGG enrichment of these metabolites was carried out in clusterProfiler (P < 0.05), and the top 20 pathways were plotted.
"],"repository":["MetaboLights"],"study_status":["Public"],"ptm_modification":[""],"instrument_platform":["Liquid Chromatography MS - negative - reverse phase","Liquid Chromatography MS - positive - reverse phase"],"chromatography_protocol":["LC-MS/MS analysis was performed on a Thermo Scientific UHPLC-Orbitrap Exploris 240 system fitted with an ACQUITY HSS T3 column (100 x 2.1 mm, 1.8 μm). Separation was achieved using 0.1% formic acid in water/acetonitrile (2:98, v/v) (solvent A) and 0.1% formic acid in acetonitrile (solvent B) at 0.4 mL/min, 40 °C, with a 5 μL injection.
"],"publication":["Alterations of gut microbiome and metabolite profiles in choledocholithiasis concurrent with cholangitis. 10.1007/s12072-021-10231-5. PMID:34313944"],"submitter_affiliation":["Tongji University"],"submitter_name":["Zhiyuan Hao"],"organism_part":["feces"],"technology_type":["mass spectrometry"],"disease":[""],"extraction_protocol":["A 100 mg solid sample was added to a 2 mL centrifuge tube, and a 6 mm diameter grinding bead was added. Next 800 μL of extraction solution (methanol:water, 4:1, v:v) containing 4 internal standards) was used for metabolite extraction. Samples were ground by the Wonbio-96c frozen tissue grinder for 6 min (-10 °C, 50 Hz), followed by low-temperature ultrasonic extraction for 30 min (5 °C, 40 kHz). The samples were left at -20 °C for 30 min, centrifuged for 15 min (4 °C, 13,000 x g), and the supernatant was transferred to the injection vial for LC-MS/MS analysis.
"],"organism":["Homo sapiens"],"full_dataset_link":["https://www.ebi.ac.uk/metabolights/MTBLS12772"],"author":["Zhiyuan Hao. Tongji University. haozyat@163.com."],"data_transformation_protocol":["The Proqenesis QI software (Waters Corporation, Milford, USA) was used to collect and analyze the LC-MS raw information for feature alignment, signal integration and normalization to construct a matrix containing retention time-m/z pairs, peak intensities and sample information.
"],"study_factor":["Disease"],"submitter_email":["haozyat@163.com"],"sample_collection_protocol":["Each participant provided a fresh stool sample in the morning. At least 2 g of each fecal sample were collected using sterile tubes for metabolomic analyses. The samples were then stored at -80 °C within 3 h after collection.
"],"omics_type":["Metabolomics"],"study_design":["choledocholithiasis","Cholangitis","untargeted metabolites"],"curator_keywords":["choledocholithiasis","Cholangitis","untargeted metabolites"],"mass_spectrometry_protocol":["The ESI source operated in both positive (3.5 kV) and negative (-2.8 kV) modes at 400 °C, with sheath and auxiliary gas flows of 40 and 10 arb, respectively. MS/MS data were acquired in data-dependent acquisition mode using normalized collision energies of 20, 40 and 60 eV over an m/z range of 70-1050.
"],"metabolite_name":["Pinolenic Acid","Corchorifatty acid F","Carboprost Tromethamine","Perindoprilat","Isoleucylproline","Icariside B8","Formyldienolone","Acitretin Ro 23-4750","Lucidenic acid M","Schidigeragenin C","(-)-trans-C75","Subaphylline","8,13-dihydroxy-9,11-octadecadienoic acid","4,4'-dimethyl[1,1'-biphenyl]-2,2',5,5'-tetrol","Gamma-Caprolactone","6-Maleimidocaproic acid","Porrigenin A","Hovenidulcigenin B","Caffeine","(S)-10,16-Dihydroxyhexadecanoic acid","N-docosanoyl taurine","5alpha-pregnane-3,20-dione","Tetrahydrocortisone","(20S)-1alpha,20,25-trihydroxyvitamin D3","N-(1-Deoxy-1-fructosyl)isoleucine","9,12,13-TriHOME","(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione","N-Palmitoylsphingosine","12-Hydroxydodecanoic acid","Geranyl tiglate","Flazine","Soladulcidine","Physapubenolide","7-dehydrocholesterol","3-Hydroxydodecanoic acid","ISOSTEVIOL","Palmitoyl Ethanolamide","2-Hydroxyestrone sulfate","Lansamide 4","2E,4E,8Z,10E-dodecatetraenoic acid","1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo-","Cytochalasin Npho","(23S,24S)-17,23-Epoxy-24,29-dihydroxy-27-norlanost-8-ene-3,15-dione","1-Stearoylglycerophosphoinositol","2-Hydroxyestrone-1-S-glutathione","1-Linoleoylglycerophosphocholine","Lucyoside M","5b-Cholestane-3a,7a,12a,23-Tetrol","4-Hepteneoylglycine","Cavipetin E isomer 1","Stearoylethanolamide","9Z,13-Tetradecadien-11-ynal","5b-Cholestane-3a,7a,12a,23S,25-pentol","Sarmentosin","C75","2-Hydroxyacorenone","25-hydroxy-1alpha-hydroxymethyl-26,27-dimethyl-16,17-didehydrovitamin D3","Valyl-Lysine","5beta-CHOLANIC ACID-3alpha, 12alpha-DIOL N-(2-SULPHOETHYL)-AMIDE","5(S)-HEPE","7,12-Dihydroxy-3,11,15,23-tetraoxolanost-8-en-26-oic acid","5-Cholestene-3beta,7alpha,12alpha,24-tetrol","N-Acetyl-L-Histidine","Soyasapogenol A","Soyasapogenol C","Isoleucyl-Lysine","Mytilin B","4-Methyl-5-thiazoleethanol","Bestatin (hydrochloride)","CL(8:0/10:0/18:0/18:2(9Z,11Z))","3-Formyl-6-hydroxyindole","Coprocholic acid","Serratine","3-hydroxynonanoyl carnitine","Arachidonyl carnitine","Oleoyl Ethanolamide","8-iso-15-keto-PGE2","ZK 159222","8-Acetoxy-4-acoren-3-one","Valyl-Isoleucine","Talaromycin A","N-palmitoyl valine","3alpha,7alpha-Dihydroxycoprostanic acid","3alpha,7alpha,12alpha,25-Tetrahydroxy-5beta-cholestane-24-one","1-Stearoylglycerophosphoglycerol","Methionyl-Proline","Kyotorphin","Petasitenine","Monocrotaline","(1xi,3S)-1,2,3,4-Tetrahydro-1-methyl-beta-carboline-1,3-dicarboxylic acid","Sandosapogenol","Digoxigenin monodigitoxoside","3-O-Protocatechuoylceanothic acid","3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic acid","Deoxycholic acid glycine conjugate","Oxandrolone","3,5,7,9,11-dodecapentaenoic acid","Gamma-Glutamyl-S-methylcysteine","2-Formaminobenzoylacetate","(10S)-1alpha,19,25-trihydroxy-10,19-dihydrovitamin D3","3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one","Phenylalanyl-Isoleucine","Glutethimide","Homodolicholide","4-[5]-ladderane-butanoic acid","Mycinamicin VIII","L-a-Lysophosphatidylserine","Polyporusterone B","2-O-ethyl PAF C-16","5,7-octadienoylglycine","Polyporusterone A","3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-one","15-HEPE","MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)","Hexadecyl ferulate","(1R,2S,3S,4R)-p-Menthane-2,3-diol","(24R)-6,19-epidioxy-1alpha,24-dihydroxy-6,19-dihydrovitamin D3","Alpha-Aminodiphenylacetic acid","Epithienamycin B","3alpha-Hydroxyoreadone","Rutagravine","5-Hydroxyomeprazole","Teinemine","(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one","Pregnan-20-one, 17-(acetyloxy)-3-hydroxy-6-methyl-, (3b,5b,6a)-","N2-Malonyl-D-tryptophan","Margaroylglycine","Myristic acid","N-palmitoyl isoleucine","Palmitoyl-L-carnitine","24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3","All-Trans-3,4-Didehydro Retinol","N-oleoyl phenylalanine","5'-Deoxyadenosine","23-Acetoxysoladulcidine","1,2,4-Nonadecanetriol","17a-Ethynylestradiol","17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one","DG(8:0/19:0/0:0)","4-Hydroxyproline galactoside","Flumethasone Pivalate","Genipin","(3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol","Lysyl-Leucine","Avocadyne","Linoleoyl Ethanolamide","1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one","3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate","N-(3S-hydroxydecanoyl)-L-serine","Oxindole","(22R)-1alpha,22,25-trihydroxy-20-epivitamin D3","Alpha-curcumene","KAPA","Arginyl-Lysine","Traumatic Acid","Hexyl glucoside","poststerone","17-phenoxy trinor Prostaglandin F2alpha","5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone","O-Desmethyltramadol glucuronide","2,7(14)-Illudadiene-10,15-diol","3-Pentadecylphenol","Punicic acid","Rockogenin","N-linoleoyl valine","BW 245C","(9E)-9-nitrooctadecenoic Acid","(-)-Stercobilin","LysoPC(18:3(9Z,12Z,15Z))","(3R)-3,4-Dihydroxy-3-(hydroxymethyl)butanenitrile 4-glucoside","Enalaprilat","N-palmitoyl threonine"],"pubmed_abstract":["Metabolites associated with the gut microbiota play an important role in the pathogenesis of choledocholithiasis concurrent with cholangitis (CC). This study aims to characterize the fecal metabolite profile of CC patients and to investigate the correlation and balance within the gut cross-domain network.
","dates":{"publication":"2025-08-11","submission":"2025-07-25"},"accession":"MTBLS12772","cross_references":{"HMDB":["HMDB0029310;LMST01080092","HMDB0038560","HMDB0240242","HMDB0029292","HMDB0000042","HMDB0034126","HMDB0034639","HMDB0039660","HMDB0034501","HMDB0013300","HMDB0040737","HMDB0038357","HMDB0004590;LMST02010050","HMDB0060900","HMDB0011520","HMDB0041048","HMDB0031760","HMDB0030989","HMDB0060725","HMDB0032099","HMDB0032591","HMDB0030990","HMDB0130260","HMDB0034108;LMPK04000004","HMDB0126639","HMDB0032237","HMDB0034438","HMDB0012535","HMDB0011773;LMSP02010001","HMDB0010727","HMDB0030464","HMDB0033103","HMDB0127762","HMDB0029833","HMDB0004350","HMDB0012848","HMDB0030711","HMDB0006012","HMDB0036760","HMDB0029115","HMDB0040760","HMDB0029181","HMDB0133090","HMDB0006280","HMDB0033891","HMDB0036263","HMDB0039859","HMDB0061034","HMDB0061639","HMDB0013279","HMDB0061110","HMDB0003959","HMDB0040555","HMDB0038801","HMDB0006061","HMDB0003153","HMDB0037188;LMFA07011011","HMDB0035142","HMDB0035042","HMDB0013631","HMDB0034873","HMDB0062305;LMGP10050026","HMDB0039533","HMDB0133001","HMDB0139876","HMDB0033626","HMDB0062392;LMST01010234;HMDB0012172","HMDB0000145;LMST02010004","HMDB0032702","HMDB0041228","HMDB0035357","HMDB0032662;LMFA01050436","HMDB0039644","HMDB0029968","HMDB0038117","HMDB0011144","HMDB0062365","HMDB0038494","HMDB0035548","HMDB0036298","HMDB0001199","HMDB0012203","HMDB0030012","HMDB0038966","HMDB0029523","HMDB0033627","HMDB0015566","HMDB0006117","HMDB0030456","HMDB0062318;LMGP10050036","HMDB0032959","HMDB0000363","HMDB0041426","HMDB0126607","HMDB0040756","HMDB0132962","HMDB0005076","HMDB0032476","HMDB0032111","HMDB0030960","HMDB0035951","HMDB0015480","HMDB0000150","HMDB0059928","HMDB0002096","HMDB0041200","HMDB0030810","HMDB0132858","HMDB0038656","HMDB0006254","HMDB0032001","HMDB0000177","HMDB0029782","HMDB0035885","HMDB0114914","HMDB0033229","HMDB0112075","HMDB0094646","HMDB0005007","HMDB0062297;LMFA03010206","HMDB0007198","HMDB0012454","HMDB0001931","HMDB0031885","HMDB0040611","HMDB0006928;LMST01031020","HMDB0041095","HMDB0012360;LMGP03010903","HMDB0012588;LMFA03020053","HMDB0032740","HMDB0034526;LMPR0106150025","HMDB0037232","HMDB0000626;LMST04010040","HMDB0032689","HMDB0094651","HMDB0010221","HMDB0013286","HMDB0039639","HMDB0000715","HMDB0000671","HMDB0000226","HMDB0041551","HMDB0040532","HMDB0037592","HMDB0032521","HMDB0135252","HMDB0011558","HMDB0010575;LMGP04010983","HMDB0033583","HMDB0031471","HMDB0029507;LMPK12110895","HMDB0061643","HMDB0060026","HMDB0061154","HMDB0032298;LMFA07010900","HMDB0041700","HMDB0005771","HMDB0007850","HMDB0036977","HMDB0008930;LMGP02010041","HMDB0006482","HMDB0010539","HMDB0135201","HMDB0031886","HMDB0002277","HMDB0035988","HMDB0002441","HMDB0029949","HMDB0041202","HMDB0010386","HMDB0062417;LMST04030023","HMDB0011154","HMDB0012517","HMDB0031103","HMDB0060370;LMPR02010036","HMDB0007082","HMDB0011570","HMDB0011554","HMDB0036018","HMDB0007018","HMDB0000623;LMFA01170009","HMDB0011580","HMDB0034408","HMDB0011152","HMDB0007003","HMDB0034336","HMDB0034036","HMDB0010331","HMDB0041135","HMDB0034507","HMDB0034721","HMDB0000765","HMDB0004710","HMDB0013192","HMDB0060134","HMDB0011547","HMDB0000348","HMDB0000579","HMDB0004095","HMDB0005056","HMDB0031402","HMDB0031688","HMDB0059922","HMDB0033446","HMDB0036249","HMDB0041692","HMDB0028998","HMDB0059878","HMDB0039317","HMDB0028955","HMDB0011662","HMDB0035367","HMDB0034505","HMDB0012622","HMDB0031882","HMDB0033442","HMDB0035723","HMDB0030916","HMDB0035973","HMDB0030143","HMDB0005768","HMDB0061635","HMDB0030328","HMDB0013246","HMDB0011174","HMDB0031985","HMDB0000790","HMDB0031172","HMDB0038796","HMDB0035830","HMDB0014759","HMDB0034506","HMDB0029132","HMDB0060856","HMDB0094799","HMDB0033463","HMDB0000903","HMDB0039780","HMDB0035115","HMDB0062738","HMDB0034592","HMDB0011541","HMDB0028714","HMDB0028912","HMDB0010388","HMDB0015505","HMDB0001847","HMDB0014573","HMDB0029625","HMDB0094730","HMDB0035843","HMDB0031738","HMDB0034546","HMDB0061696","HMDB0010209","HMDB0002059","HMDB0000032","HMDB0000387","HMDB0033769","HMDB0032112","HMDB0036047","HMDB0029130","HMDB0035919","HMDB0001926","HMDB0060574","HMDB0000359","HMDB0060114","HMDB0014010","HMDB0036846","HMDB0033459","HMDB0029704","HMDB0033872","HMDB0032783","HMDB0030963","HMDB0002341","HMDB0030974","HMDB0030697","HMDB0028981","HMDB0013078","HMDB0001983","HMDB0001968","HMDB0039713","HMDB0000631","HMDB0006455","HMDB0060137","HMDB0003843","HMDB0033907","HMDB0041886","HMDB0035473","HMDB0034363","HMDB0037798","HMDB0061697","HMDB0004708","HMDB0035971","HMDB0061692","HMDB0092937","HMDB0041547","HMDB0034085","HMDB0000601","HMDB0000483","HMDB0060819","HMDB0033633","HMDB0012623","HMDB0117871","HMDB0029354","HMDB0038495","HMDB0240259","HMDB0032292","HMDB0014801","HMDB0033976","HMDB0033023","HMDB0012252","HMDB0000933","HMDB0038496"],"pubmed":["34313944"],"LIPID MAPS":["LMST02030161;HMDB0000374","LMFA02000289;HMDB0038580","LMFA06000256;HMDB0032247","LMFA02020001;HMDB0032797","LMST05010066;HMDB0002513","LMST02030193;HMDB0000418","LMFA03020050;HMDB0012553","LMFA04030003;HMDB0004038","LMFA01030688","LMPR0106150034;HMDB0034551","LMFA07011018;HMDB0029886","LMST05030013;HMDB0000879","LMGP03010031;HMDB0012380","LMFA03010140","LMGP10050018;HMDB0062315","LMST02030177;HMDB0014495","LMPK12020004","LMST05010049;HMDB0010318","LMST05010043;HMDB0010330","LMGP02011224;HMDB0008929","LMGL02010298;HMDB0007698","LMST04010168;HMDB0062742","LMGP02010416;HMDB0008835","LMGP03010978;HMDB0012439","LMFA00000002","LMST03020621","LMST01150010","LMFA01010014;HMDB0000806","LMFA08020092;HMDB0062336","LMST02020026","LMST04030077","LMST03020290","LMFA01030240","LMFA08020107","LMST04020001","LMPR01090008","LMST01150002","LMFA06000180","LMFA08020083","LMFA08020121","LMFA08020112","LMST02030165","LMFA01140011","LMFA01030344","LMFA01030243","LMFA08020120","LMST03020580","LMFA02000166","LMST03020597","LMST03020301","LMST02030170","LMST03020291","LMST04030199","LMFA08040013"]}}