Record Information Version 1.0 Status Detected and Quantified Creation Date 2020-10-27 23:40:37 UTC Update Date 2022-08-31 00:15:47 UTC MiMeDB ID MMDBc0000230 Metabolite Identification Common Name Acetoin Description Acetoin is a product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide. -- Pubchem; '3-Hydroxybutanone, also known as acetoin or acetyl methyl carbinol, is a chemical compound composed of carbon, hydrogen and oxygen. Its formula is C4H8O2. It is a colourless or pale yellow to green yellow liquid with a pleasant buttery odour. It is used as a food flavoring and a fragrance. -- Wikipedia . Structure Synonyms Value Source (S)-2-Acetoin ChEBI 1-Hydroxyethyl methyl ketone ChEBI 2,3-Butanolone ChEBI 2-Acetoin ChEBI 2-Hydroxy-3-butanone ChEBI 3-Hydroxy-2-butanone ChEBI 3-Hydroxybutan-2-one ChEBI Acetyl methyl carbinol ChEBI Dimethylketol ChEBI gamma-Hydroxy-beta-oxobutane ChEBI g-Hydroxy-b-oxobutane Generator Γ-hydroxy-β-oxobutane Generator
Chemical Formula C4 H8 O2 Average Molecular Weight 88.1051 Monoisotopic Molecular Weight 88.0524295 IUPAC Name Not Available Traditional Name Not Available CAS Registry Number 513-86-0 SMILES Not Available InChI Identifier InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChI Key ROWKJAVDOGWPAT-UHFFFAOYSA-N Chemical Taxonomy 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 Reaction ID Precursor Product Enzyme Reaction Type Data Source Reference
Health Effects and Bioactivity Health Outcome/Bioactivity Metabolite Response/Effect Related Health Condition Evidence Type Measured in Matrix Data Source Reference Celiac disease Slight Increase This associated disease is originally imported from HMDB metabolite HMDB0003243 concentration id 97478 Association Human Feces 21970810 detailsEosinophilic esophagitis Slight Increase This associated disease is originally imported from HMDB metabolite HMDB0003243 concentration id 98169 Association Human Urine Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work) details
Microbial Sources Kingdom Phylum Total species Hosts and Body Sites Microbial Links Firmicutes 12 Human ; Human Feces Microbial culture Bacteroidetes 3 Human Microbial culture Spirochaetes 1 Microbial culture Proteobacteria 2 Microbial culture Fungi Ascomycota 1
Exposure Sources Source Type Source Sub-type Species Data Source Reference Details Food Coffee Coffea canephora FooDB 31437929 detailsFood FooDB 31437929 detailsFood FooDB 31437929 detailsFood FooDB 31437929 detailsFood Coffee Coffea arabica FooDB 31437929 detailsFood FooDB 31437929 detailsFood FooDB 31437929 detailsPlant FooDB 31437929 detailsPlant Juice Rubus FooDB 31437929 detailsPlant Endosperm Cocos nucifera FooDB 31437929 detailsPlant Leaves FooDB 31437929 detailsPlant Leaves FooDB 31437929 detailsPlant Fruit juice Vaccinium myrtillus FooDB 31437929 detailsPlant Allium cepa FooDB 31437929 detailsPlant Juice Rubus FooDB 31437929 detailsPlant Leaves FooDB 31437929 detailsPlant Allium fistulosum FooDB 31437929 detailsPlant Root Daucus carota ssp. sativus FooDB 31437929 detailsPlant Fruit Vaccinium myrtillus FooDB 31437929 detailsPlant Flower Helianthus annuus FooDB 31437929 detailsPlant Theobroma cacao FooDB 31437929 detailsPlant Fruit Ficus carica FooDB 31437929 detailsPlant Essential oil Mentha spicata FooDB 31437929 detailsPlant Fruit Rubus FooDB 31437929 detailsPlant Leaves Camellia sinensis FooDB 31437929 detailsPlant Fruit Rubus idaeus FooDB 31437929 detailsPlant Fruit Capsicum annuum FooDB 31437929 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 0 3877982.0918 Children (1-13 years old) Not Specified Treated celiac disease HMDB 21970810 detailsHuman Detected and Quantified 11.35 Adult (>18 years old) Not Specified Normal HMDB 26416813 detailsHuman Detected and Quantified 41.617 Adult (>18 years old) Not Specified Normal HMDB 26416813 detailsHuman Detected and Quantified 56.75 Adult (>18 years old) Not Specified Normal HMDB 26416813 detailsHuman Detected and Quantified 0 478519.405 Children (1-13 years old) Not Specified Normal HMDB 21970810 detailsHuman Detected and Quantified 5.516 5.604 Children (1 - 13 years old) Not Specified Eosinophilic esophagitis HMDB Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work) detailsHuman Detected and Quantified 2.497 2.989 Children (1 - 13 years old) Not Specified Normal HMDB Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work) detailsHuman Detected and Quantified 1.06 1.54 Adult (>18 years old) Both Normal HMDB Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992. detailsHuman Saliva Detected but not Quantified Adult (>18 years old) Not Specified Normal HMDB 24421258 detailsHuman Feces Detected but not Quantified Adult (>18 years old) Both Normal HMDB 17314143 detailsHuman Feces Detected but not Quantified Adult (>18 years old) Not Specified Normal HMDB 21494609 detailsHuman Feces Detected but not Quantified Adult (>18 years old) Not Specified Normal HMDB 25985090 details
External Links HMDB ID Not Available DrugBank ID Not Available Phenol Explorer Compound ID Not Available FooDB ID Not Available KNApSAcK ID Not Available Chemspider ID Not Available KEGG Compound ID Not Available BioCyc ID Not Available BiGG ID Not Available Wikipedia Link Acetoin METLIN ID Not Available PubChem Compound Not Available PDB ID Not Available ChEBI ID 15688 Food Biomarker Ontology Not Available References Synthesis Reference Not Available General References Otsuka M, Ohmori S: Simple and sensitive determination of diacetyl and acetoin in biological samples and alcoholic drinks by gas chromatography with electron-capture detection. J Chromatogr. 1992 Jun 10;577(2):215-20. doi: 10.1016/0378-4347(92)80242-i. [PubMed:1400754 ] Walker V, Mills GA, Hall MA, Lowes JA: Carbohydrate fermentation by gut microflora in preterm neonates. Arch Dis Child. 1989 Oct;64(10 Spec No):1367-73. doi: 10.1136/adc.64.10_spec_no.1367. [PubMed:2589871 ] Walker V, Mills GA: Urinary organic acid excretion by babies born before 33 weeks of gestation. Clin Chem. 1989 Jul;35(7):1460-6. [PubMed:2758593 ] Hirooka EY, Muller EE, Freitas JC, Vicente E, Yoshimoto Y, Bergdoll MS: Enterotoxigenicity of Staphylococcus intermedius of canine origin. Int J Food Microbiol. 1988 Dec;7(3):185-91. doi: 10.1016/0168-1605(88)90036-0. [PubMed:3275321 ]
