Record Information Version 1.0 Status Detected and Quantified Creation Date 2022-05-16 19:52:23 UTC Update Date 2022-09-01 02:17:53 UTC MiMeDB ID MMDBc0050229 Metabolite Identification Common Name (2E)-oct-2-enedioic acid Description 2-Octenedioic acid is an unsaturated dicarboxylic acid found in the urine of persons with abnormal fatty acid metabolism, such as patients with Dicarboxylic aciduria (PMID 2094705 , 2614263 ). Structure Synonyms Value Source 2-Octenedioate Generator 1-Hexene-1,6-dicarboxylate HMDB 1-Hexene-1,6-dicarboxylic acid HMDB (2E)-Oct-2-enedioate HMDB
Chemical Formula C8 H12 O4 Average Molecular Weight 172.1785 Monoisotopic Molecular Weight 172.073558872 IUPAC Name Not Available Traditional Name Not Available CAS Registry Number Not Available SMILES Not Available InChI Identifier InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h3,5H,1-2,4,6H2,(H,9,10)(H,11,12)/b5-3+
InChI Key BNTPVRGYUHJFHN-HWKANZROSA-N Chemical Taxonomy Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Kingdom Organic compounds Super Class Lipids and lipid-like molecules Class Fatty Acyls Sub Class Fatty acids and conjugates Direct Parent Medium-chain fatty acids Alternative Parents Substituents Medium-chain fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound Molecular Framework Aliphatic acyclic compounds External Descriptors Not Available Functional Ontology Not Available Physical Properties State Expected Solid Predicted Properties Not Available Spectra Not Available Biological Properties Cellular Locations Biospecimen Locations Tissue Locations Not Available Associated OMIM IDs 114500 (Colorectal cancer)610247 (Eosinophilic esophagitis)Human Proteins and Enzymes Proteins Human Pathways Pathways Metabolic Reactions Not Available
Health Effects and Bioactivity Health Outcome/Bioactivity Metabolite Response/Effect Related Health Condition Evidence Type Measured in Matrix Data Source Reference Medium Chain Acyl-CoA Dehydrogenase Deficiency This associated disease is originally imported from HMDB metabolite HMDB0000341 concentration id 59137 Association Human Urine MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de) detailsMedium Chain Acyl-CoA Dehydrogenase Deficiency This associated disease is originally imported from HMDB metabolite HMDB0000341 concentration id 59138 Association Human Urine MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de) detailsMedium Chain Acyl-CoA Dehydrogenase Deficiency This associated disease is originally imported from HMDB metabolite HMDB0000341 concentration id 135504 Association Human Urine Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003 detailsMedium Chain Acyl-CoA Dehydrogenase Deficiency This associated disease is originally imported from HMDB metabolite HMDB0000341 concentration id 135456 Association Human Urine Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003 details
Microbial Sources Kingdom Phylum Total species Hosts and Body Sites Microbial Links Proteobacteria 1
Exposure Sources Source Type Source Sub-type Species Data Source Reference Details
Host Biospecimen and Location Host and Biospecimen Status Mean Std Min Max Units Age Sex Health Condition Data Source Reference Human Detected and Quantified 7 Adult (>18 years old) Both Medium Chain Acyl-CoA Dehydrogenase Deficiency HMDB MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de) detailsHuman Detected and Quantified 125.00 0.00 250.00 Children (1-13 years old) Both Medium chain acyl-CoA dehydrogenase deficiency (MCAD) HMDB MetaGene: Metabolic & Genetic Information Center (MIC: http://www.metagene.de) detailsHuman Detected and Quantified 0 1 Newborn (0-30 days old) Both Medium Chain Acyl-CoA Dehydrogenase Deficiency HMDB Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003 detailsHuman Detected and Quantified 0 2.8 Children (1-13 years old) Both Medium Chain Acyl-CoA Dehydrogenase Deficiency HMDB Physician's Guide to the Laboratory Diagnosis of Metabolic Diseases. 2nd ed. Berlin, Germany, Springer, 2003 detailsHuman Detected but not Quantified HMDB details
External Links HMDB ID HMDB0000341 DrugBank ID Not Available Phenol Explorer Compound ID Not Available FooDB ID FDB021965 KNApSAcK ID C00007508 Chemspider ID 4800646 KEGG Compound ID Not Available BioCyc ID Not Available BiGG ID Not Available Wikipedia Link Not Available METLIN ID 5330 PubChem Compound 6079438 PDB ID Not Available ChEBI ID 89192 Food Biomarker Ontology Not Available References Synthesis Reference Not Available General References Pitt JJ: Gas chromatographic-mass spectrometric characterisation of unsaturated dicarboxylic acids in urine. J Chromatogr. 1990 Dec 14;534:182-9. doi: 10.1016/s0378-4347(00)82160-x. [PubMed:2094705 ] Jin SJ, Tserng KY: Identification of isomeric unsaturated medium-chain dicarboxylic acids in human urine. J Lipid Res. 1989 Oct;30(10):1611-9. [PubMed:2614263 ]
