MiMeDB: Showing metabocard for Acetoin (MMDBc0000230)

Plant

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

Metabolite 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

MOL SDF PDB SMILES InChI

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

Molecular Formula

C₄H₈O₂

Average Mass

88.1051

Monoisotopic Mass

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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Celiac disease	Slight Increase	Association	Human Feces	HMDB	21970810
Eosinophilic esophagitis	Slight Increase	Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	12	Human ; Human feces	Microbial culture
Bacteria	Bacteroidetes	3	Human	Microbial culture
Bacteria	Spirochaetes	1		Microbial culture
Bacteria	Proteobacteria	2		Microbial culture
Eukaryota/Fungi	Ascomycota	1

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	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
Human	Detected and Quantified	11.35				Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	41.617				Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified	56.75				Adult (>18 years old)	Not Specified	Normal	HMDB	26416813
Human	Detected and Quantified			0	478519.405	Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human	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)
Human	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)
Human	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.
Human Saliva	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	21494609
Human Feces	Detected but not Quantified					Adult (>18 years old)	Not Specified	Normal	HMDB	25985090

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

CMMC Knowledgebase

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 ]

Showing metabocard for Acetoin (MMDBc0000230)

MOL for #<Metabolite:0x00007f1218036318>

3D MOL for #<Metabolite:0x00007f1218036318>

3D SDF for #<Metabolite:0x00007f1218036318>

3D-SDF for #<Metabolite:0x00007f1218036318>

PDB for #<Metabolite:0x00007f1218036318>

3D PDB for #<Metabolite:0x00007f1218036318>

SMILES for #<Metabolite:0x00007f1218036318>

INCHI for #<Metabolite:0x00007f1218036318>

Structure for #<Metabolite:0x00007f1218036318>

3D Structure for #<Metabolite:0x00007f1218036318>