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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-22 15:12:44 UTC

Update Date

2023-02-21 17:16:34 UTC

HMDB ID

HMDB0003243

Secondary Accession Numbers

HMDB03243

Metabolite Identification

Common Name

Acetoin

Description

Acetoin, also known as dimethylketol or 2,3-butanolone, belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups. Thus, acetoin is considered to be an oxygenated hydrocarbon lipid molecule. Acetoin is used as an external energy store by a number of fermentive bacteria. Acetoin, along with diacetyl, is one of the compounds giving butter its characteristic flavor. Acetoin is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Acetoin is used as a food flavoring (in baked goods) and a fragrance. Acetoin is a sweet, buttery, and creamy tasting compound. Outside of the human body, Acetoin has been detected, but not quantified in several different foods, such as cocoa and cocoa products, evergreen blackberries, orange bell peppers, tortilla chips, and pomes. This could make acetoin a potential biomarker for the consumption of these foods. Constituent of beer, wine, fresh or cooked apple, fresh or cooked leak, corn, honey, cocoa, butter, cheeses, roasted coffee and other foodstuffs. Acetoin, with regard to humans, has been found to be associated with several diseases such as eosinophilic esophagitis and ulcerative colitis; acetoin has also been linked to the inborn metabolic disorder celiac disease. Acetoin is a colorless or pale yellow to green yellow liquid with a pleasant, buttery odor. It can be found in apples, butter, yogurt, asparagus, black currants, blackberry, wheat, broccoli, brussels sprouts, cantaloupe.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

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
3H-2b Butanone	MeSH
Acetylmethylcarbinol	MeSH
(R)-2-Acetoin	HMDB
(R)-3-Hydroxy-2-butanone	HMDB
(R)-3-Hydroxybutan-2-one	HMDB
(R)-Acetoin	HMDB
(R)-Dimethylketol	HMDB
2-Butanol-3-one	HMDB
2-Hydroxy-3-oxobutane	HMDB
3-Hydroxyl-2-butanone	HMDB
Acetoine	HMDB
b-Oxobutane	HMDB
beta-Oxobutane	HMDB
Acetoin	MeSH

Chemical Formula

C₄H₈O₂

Average Molecular Weight

88.1051

Monoisotopic Molecular Weight

88.0524295

IUPAC Name

3-hydroxybutan-2-one

Traditional Name

acetoin

CAS Registry Number

513-86-0

SMILES

CC(O)C(C)=O

InChI Identifier

InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChI Key

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Acyloins

Alternative Parents

Substituents

Acyloin
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Organic oxide
Hydrocarbon derivative
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:15688 )
Oxygenated hydrocarbons (LMFA12000020 )
acetoin (CPD-255 )

Ontology

Sweet

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0003243)
Saliva (PMID: 24421258)

Excreta

Biofluid or Excreta

Feces (PMID: 17314143)
Urine (HMDB: HMDB0003243)

Cellular substructure

Cytoplasm (HMDB: HMDB0003243)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003243)

Source

Exogenous

Exogenous (HMDB: HMDB0003243)

Food

Food (HMDB: HMDB0003243)

Beverage

Fermented beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Root vegetable

Carrot (FooDB: FOOD00245)

Fruit vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Berry

Tropical fruit

Coconut (FooDB: FOOD00336)

Other fruit

Fig (FooDB: FOOD00081)

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)

Flat bread

Tortilla (FooDB: FOOD00709)

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Oilseed crop

Sunflower (FooDB: FOOD00086)

Herb

Spearmint (FooDB: FOOD00112)
Welsh onion (FooDB: FOOD00241)

Tea

Snack

Tortilla chip (FooDB: FOOD00721)

Dish

Tex-mex cuisine

Taco (FooDB: FOOD00708)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Endogenous

Plant

Animal

Animal (HMDB: HMDB0003243)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Celiac disease (MarkerDB: MDB00013447)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	15 °C	Not Available
Boiling Point	147.00 to 148.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000 mg/mL at 20 °C	Not Available
LogP	-0.360	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	473 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-0.14	ChemAxon
logS	0.73	ALOGPS
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	22.39 m³·mol⁻¹	ChemAxon
Polarizability	9.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	116.869	31661259
DarkChem	[M-H]-	110.319	31661259
DeepCCS	[M+H]+	124.213	30932474
DeepCCS	[M-H]-	122.318	30932474
DeepCCS	[M-2H]-	157.908	30932474
DeepCCS	[M+Na]+	132.315	30932474
AllCCS	[M+H]+	124.6	32859911
AllCCS	[M+H-H2O]+	120.2	32859911
AllCCS	[M+NH4]+	128.7	32859911
AllCCS	[M+Na]+	129.9	32859911
AllCCS	[M-H]-	125.7	32859911
AllCCS	[M+Na-2H]-	130.3	32859911
AllCCS	[M+HCOO]-	135.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetoin	CC(O)C(C)=O	1239.6	Standard polar	33892256
Acetoin	CC(O)C(C)=O	678.5	Standard non polar	33892256
Acetoin	CC(O)C(C)=O	713.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetoin,1TMS,isomer #1	CC(=O)C(C)O[Si](C)(C)C	896.7	Semi standard non polar	33892256
Acetoin,1TMS,isomer #2	CC(O)=C(C)O[Si](C)(C)C	1000.8	Semi standard non polar	33892256
Acetoin,1TMS,isomer #3	C=C(O[Si](C)(C)C)C(C)O	862.6	Semi standard non polar	33892256
Acetoin,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(C)O[Si](C)(C)C	1137.2	Semi standard non polar	33892256
Acetoin,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(C)O[Si](C)(C)C	1103.3	Standard non polar	33892256
Acetoin,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(C)O[Si](C)(C)C	1025.7	Standard polar	33892256
Acetoin,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(C)O[Si](C)(C)C	1040.9	Semi standard non polar	33892256
Acetoin,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(C)O[Si](C)(C)C	1062.2	Standard non polar	33892256
Acetoin,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(C)O[Si](C)(C)C	1031.2	Standard polar	33892256
Acetoin,1TBDMS,isomer #1	CC(=O)C(C)O[Si](C)(C)C(C)(C)C	1131.9	Semi standard non polar	33892256
Acetoin,1TBDMS,isomer #2	CC(O)=C(C)O[Si](C)(C)C(C)(C)C	1218.1	Semi standard non polar	33892256
Acetoin,1TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(C)O	1094.3	Semi standard non polar	33892256
Acetoin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C	1553.0	Semi standard non polar	33892256
Acetoin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C	1538.2	Standard non polar	33892256
Acetoin,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C)O[Si](C)(C)C(C)(C)C	1371.1	Standard polar	33892256
Acetoin,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	1457.5	Semi standard non polar	33892256
Acetoin,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	1508.3	Standard non polar	33892256
Acetoin,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(C)O[Si](C)(C)C(C)(C)C	1370.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Acetoin EI-B (Non-derivatized)	splash10-0005-9000000000-62904abc1fc33ec40dfa	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Acetoin EI-B (Non-derivatized)	splash10-0005-9000000000-62904abc1fc33ec40dfa	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-be498c13cd64980f1f35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetoin GC-MS (1 TMS) - 70eV, Positive	splash10-00kf-9500000000-79fa75cf570cd4a3de14	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetoin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetoin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0005-9000000000-74d60654cdf23dfc35ac	2015-03-01	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetoin Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-006x-9000000000-3bc66270ca4dc0f2c444	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetoin Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-0006-9000000000-ac710258a11f0566c38a	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetoin Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0006-9000000000-94fbec9f0efb37d8aa39	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetoin EI-B (HITACHI M-80B) , Positive-QTOF	splash10-0005-9000000000-eaafc4c4d8cb29864f1d	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetoin 35V, Negative-QTOF	splash10-000i-9000000000-f6eb75cfea26ad71fa57	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Acetoin 35V, Negative-QTOF	splash10-000i-9000000000-9a52f81ee53395623632	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 10V, Positive-QTOF	splash10-000i-9000000000-ebb7996f3f82cc069f12	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 20V, Positive-QTOF	splash10-0079-9000000000-4043204b04ec3b5823ff	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 40V, Positive-QTOF	splash10-0uk9-9000000000-1e66901c3375433b1693	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 10V, Negative-QTOF	splash10-000i-9000000000-9d60c7f29d91e72ce0bc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 20V, Negative-QTOF	splash10-000i-9000000000-35eb749498333af99296	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 40V, Negative-QTOF	splash10-00xr-9000000000-ce5e7eaa33d4f9d4fa86	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 10V, Positive-QTOF	splash10-0fk9-9000000000-c5e178ac425b271910a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 20V, Positive-QTOF	splash10-0006-9000000000-f43d429661b310e7148a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 40V, Positive-QTOF	splash10-0006-9000000000-160fee6a321df2fa7b05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 10V, Negative-QTOF	splash10-000i-9000000000-4b3590a18d40d4d58a01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 20V, Negative-QTOF	splash10-000i-9000000000-bc260446b65990487a67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetoin 40V, Negative-QTOF	splash10-0006-9000000000-0c841ea6edf8e31c3df0	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	1.06 +/- 1.54 uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Feces	Detected and Quantified	56.75 nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	26416813	details
Feces	Detected and Quantified	11.35 nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	26416813	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	25985090	details
Feces	Detected and Quantified	41.617 nmol/g wet feces	Adult (>18 years old)	Not Specified	Normal	26416813	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected and Quantified	0-478519.405 nmol/g wet feces	Children (1-13 years old)	Not Specified	Normal	21970810	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details
Urine	Detected and Quantified	2.497 +/- 2.989 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Campylobacter jejuni infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Clostridium difficile infection	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative Colitis	17314143	details
Feces	Detected and Quantified	0-3877982.0918 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Urine	Detected and Quantified	5.516 +/- 5.604 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details

Associated Disorders and Diseases

Disease References

Ulcerative colitis
Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Celiac disease
Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

212750 (Celiac disease)
610247 (Eosinophilic esophagitis)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetoin

METLIN ID

103

PubChem Compound

179

PDB ID

Not Available

ChEBI ID

15688

Food Biomarker Ontology

Not Available

VMH ID

ACTN_R

MarkerDB ID

MDB00013447

Good Scents ID

rw1007331

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:3275321 ]
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 ]
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. [PubMed:2589871 ]
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. [PubMed:1400754 ]

Showing metabocard for Acetoin (HMDB0003243)

MOL for HMDB0003243 (Acetoin)

3D MOL for HMDB0003243 (Acetoin)

3D SDF for HMDB0003243 (Acetoin)

3D-SDF for HMDB0003243 (Acetoin)

PDB for HMDB0003243 (Acetoin)

3D PDB for HMDB0003243 (Acetoin)

SMILES for HMDB0003243 (Acetoin)

INCHI for HMDB0003243 (Acetoin)

Structure for HMDB0003243 (Acetoin)

3D Structure for HMDB0003243 (Acetoin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra