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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 02:57:08 UTC

Update Date

2023-02-21 17:16:47 UTC

HMDB ID

HMDB0003671

Secondary Accession Numbers

HMDB03671

Metabolite Identification

Common Name

2-Heptanone

Description

2-Heptanone, also known as butylacetone or heptan-2-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Heptanone is a ketone with the molecular formula C7H14O. 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Heptanone exists in all living species, ranging from bacteria to humans. 2-Heptanone is a sweet, cinnamon, and coconut tasting compound. 2-Heptanone is found, on average, in the highest concentration within a few different foods, such as corns, cow milk, and peppermints. 2-Heptanone has also been detected, but not quantified in several different foods, such as tarragons, blackberries, tortilla chips, ceylon cinnamons, and evergreen blackberries. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories. 2-Heptanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, nonalcoholic fatty liver disease, crohn's disease, and hepatic encephalopathy; 2-heptanone has also been linked to the inborn metabolic disorder celiac disease. It is a colorless to white liquid with a banana-like, fruity odor.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Butylacetone	ChEBI
Methyl N-amyl ketone	ChEBI
Methyl pentyl ketone	ChEBI
N-Amyl methyl ketone	ChEBI
N-Pentyl methyl ketone	ChEBI
Heptan-2-one	Kegg
Methyl-N-amyl ketone	MeSH
1-Methylhexanal	HMDB
2-Oxoheptane	HMDB
Amyl methyl ketone	HMDB
Methyl amyl ketone	HMDB
Methyl N-pentyl ketone	HMDB
Pentyl methyl ketone	HMDB
2-Heptanone	ChEBI

Chemical Formula

C₇H₁₄O

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

IUPAC Name

heptan-2-one

Traditional Name

2-heptanone

CAS Registry Number

110-43-0

SMILES

CCCCCC(C)=O

InChI Identifier

InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3

InChI Key

CATSNJVOTSVZJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:5672 )
dialkyl ketone (CHEBI:5672 )
Oxygenated hydrocarbons (C08380 )
Oxygenated hydrocarbons (LMFA12000004 )

Ontology

Physiological effect

Health effect

Digestive system disorder

Hepatobiliary disorder

Hepatic disorder

Hepatic coma (HMDB: HMDB0003671)

Organoleptic effect

Odor

Taste

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0003671)
Cell membrane (HMDB: HMDB0003671)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0003671)
Cerebrospinal fluid (HMDB: HMDB0003671)
Cerebrospinal Fluid (CSF) (PMID: 7320160)

Excreta

Biofluid or Excreta

Feces (HMDB: HMDB0003671)
Urine (HMDB: HMDB0003671)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0003671)

Source

Endogenous

Endogenous (HMDB: HMDB0003671)

Plant

Animal

Animal (HMDB: HMDB0003671)

Exogenous

Food

Food (HMDB: HMDB0003671)

Animal origin

Poultry

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Pepper (C. frutescens) (FooDB: FOOD00428)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Flat bread

Tortilla (FooDB: FOOD00709)

Herb and spice

Spice

Herb

Tarragon (FooDB: FOOD00019)
Peppermint (FooDB: FOOD00113)

Herbs and Spices (FooDB: FOOD00866)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Milk and milk products (FooDB: FOOD00863)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Drupe

Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)

Berry

Pome

Pomes (FooDB: FOOD00856)

Fruits (FooDB: FOOD00871)

Tea

Gourd

Watermelon (FooDB: FOOD00052)

Snack

Tortilla chip (FooDB: FOOD00721)

Dish

Tex-mex cuisine

Taco (FooDB: FOOD00708)

Pulse

Bean

Green bean (FooDB: FOOD00883)

Aquatic origin

Crustacean

Crustaceans (FooDB: FOOD00862)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavor (HMDB: HMDB0003671)

Fragrance (HMDB: HMDB0003671)

Pharmaceutical industry

Biomarker

Celiac disease (MarkerDB: MDB00000431)
Hepatic encephalopathy (MarkerDB: MDB00000431)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-35 °C	Not Available
Boiling Point	149.00 to 150.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	4.3 mg/mL at 25 °C	Not Available
LogP	1.98	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.26 g/L	ALOGPS
logP	1.92	ALOGPS
logP	2.14	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.62 m³·mol⁻¹	ChemAxon
Polarizability	14.31 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]+	125.911	31661259
DarkChem	[M-H]-	121.905	31661259
DeepCCS	[M+H]+	137.163	30932474
DeepCCS	[M-H]-	135.187	30932474
DeepCCS	[M-2H]-	171.124	30932474
DeepCCS	[M+Na]+	145.591	30932474
AllCCS	[M+H]+	128.4	32859911
AllCCS	[M+H-H2O]+	124.0	32859911
AllCCS	[M+NH4]+	132.4	32859911
AllCCS	[M+Na]+	133.6	32859911
AllCCS	[M-H]-	131.9	32859911
AllCCS	[M+Na-2H]-	135.2	32859911
AllCCS	[M+HCOO]-	138.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Heptanone	CCCCCC(C)=O	1183.1	Standard polar	33892256
2-Heptanone	CCCCCC(C)=O	862.1	Standard non polar	33892256
2-Heptanone	CCCCCC(C)=O	886.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Heptanone,1TMS,isomer #1	CCCCC=C(C)O[Si](C)(C)C	1091.2	Semi standard non polar	33892256
2-Heptanone,1TMS,isomer #1	CCCCC=C(C)O[Si](C)(C)C	1053.7	Standard non polar	33892256
2-Heptanone,1TMS,isomer #1	CCCCC=C(C)O[Si](C)(C)C	1102.1	Standard polar	33892256
2-Heptanone,1TMS,isomer #2	C=C(CCCCC)O[Si](C)(C)C	1049.5	Semi standard non polar	33892256
2-Heptanone,1TMS,isomer #2	C=C(CCCCC)O[Si](C)(C)C	1050.7	Standard non polar	33892256
2-Heptanone,1TMS,isomer #2	C=C(CCCCC)O[Si](C)(C)C	1111.6	Standard polar	33892256
2-Heptanone,1TBDMS,isomer #1	CCCCC=C(C)O[Si](C)(C)C(C)(C)C	1305.6	Semi standard non polar	33892256
2-Heptanone,1TBDMS,isomer #1	CCCCC=C(C)O[Si](C)(C)C(C)(C)C	1254.4	Standard non polar	33892256
2-Heptanone,1TBDMS,isomer #1	CCCCC=C(C)O[Si](C)(C)C(C)(C)C	1296.3	Standard polar	33892256
2-Heptanone,1TBDMS,isomer #2	C=C(CCCCC)O[Si](C)(C)C(C)(C)C	1260.0	Semi standard non polar	33892256
2-Heptanone,1TBDMS,isomer #2	C=C(CCCCC)O[Si](C)(C)C(C)(C)C	1244.6	Standard non polar	33892256
2-Heptanone,1TBDMS,isomer #2	C=C(CCCCC)O[Si](C)(C)C(C)(C)C	1310.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Heptanone EI-B (Non-derivatized)	splash10-052f-9000000000-91b562632b96c4162a98	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Heptanone EI-B (Non-derivatized)	splash10-052f-9000000000-67e38b971af9b3c9eab2	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Heptanone EI-B (Non-derivatized)	splash10-0a4i-9000000000-91a94dcd78168a9329dd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Heptanone EI-B (Non-derivatized)	splash10-052f-9000000000-91b562632b96c4162a98	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Heptanone EI-B (Non-derivatized)	splash10-052f-9000000000-67e38b971af9b3c9eab2	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Heptanone EI-B (Non-derivatized)	splash10-0a4i-9000000000-91a94dcd78168a9329dd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-bce74b4c35b3b9e36244	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Heptanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-e42425c6c304ff44687b	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 - 2-Heptanone Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-00di-9000000000-340ccee799fd50ab5a33	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Heptanone Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00di-9000000000-0fd345f1dea8cedcab42	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Heptanone Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0006-9000000000-f99f3bb1427948d03185	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Heptanone EI-B (HITACHI RMU-6M) , Positive-QTOF	splash10-052f-9000000000-97b7fddf959ef5d3b440	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Heptanone EI-B (HITACHI M-80B) , Positive-QTOF	splash10-052f-9000000000-67e38b971af9b3c9eab2	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2-Heptanone EI-B (HITACHI RMU-6M) , Positive-QTOF	splash10-0a4i-9000000000-91a94dcd78168a9329dd	2012-08-31	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 10V, Positive-QTOF	splash10-014j-9800000000-6a3dc0c3384cd6612eff	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 20V, Positive-QTOF	splash10-00kb-9200000000-5a05142154c02577b232	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 40V, Positive-QTOF	splash10-052f-9000000000-2d6778d58ba8e8ea00a8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 10V, Negative-QTOF	splash10-03di-1900000000-ed3177cddff3fa618b12	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 20V, Negative-QTOF	splash10-03di-6900000000-25ce7fee81ab8707f58b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 40V, Negative-QTOF	splash10-0a4m-9000000000-5ada47c45a2fe1735d19	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 10V, Negative-QTOF	splash10-03di-0900000000-87ba7764343ecec4c93f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 20V, Negative-QTOF	splash10-03di-5900000000-f86b22df61c18f43f2a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 40V, Negative-QTOF	splash10-0a4l-9000000000-60d871af25b43ebc5562	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 10V, Positive-QTOF	splash10-0a4m-9000000000-5a65545c973f8321f4b1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 20V, Positive-QTOF	splash10-0a4l-9000000000-dfada72bb790844e1ef7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Heptanone 40V, Positive-QTOF	splash10-0006-9000000000-29ce8ae76e2c33b1b8ac	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Cerebrospinal Fluid (CSF)
Feces
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0 - 0.18 uM	Adult (>18 years old)	Both	Normal	7320160	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	14684577	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	17314143	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	26806034	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20055983	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	21494609	details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Normal	21386183	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21386183	details
Feces	Detected and Quantified	2072.651-22215.313 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 but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22284503	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.7 uM	Adult (>18 years old)	Both	Hepatic encephalopathy	7320160	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 but not Quantified	Not Quantified	Adult (>18 years old)	Both	Crohns disease	26806034	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	26806034	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected and Quantified	0-479132.639 nmol/g wet feces	Children (1-13 years old)	Not Specified	Treated celiac disease	21970810	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Breast cancer	22284503	details

Associated Disorders and Diseases

Disease References

Hepatic encephalopathy
Goldberg EM, Blendis LM, Sandler S: A gas chromatographic--mass spectrometric study of profiles of volatile metabolites in hepatic encephalopathy. J Chromatogr. 1981 Dec 11;226(2):291-9. [PubMed:7320160 ]
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 ] Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
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 ]
Crohn's disease
Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Perillyl alcohol administration for cancer treatment
Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]