Human Metabolome Database: Showing metabocard for Nonane (HMDB0029595)

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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

4.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:31:20 UTC

Update Date

2020-02-26 21:43:59 UTC

HMDB ID

HMDB0029595

Secondary Accession Numbers

HMDB29595

Metabolite Identification

Common Name

Nonane

Description

Nonane, also known as N-nonane or CH3-[CH2]7-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, nonane is considered to be a hydrocarbon lipid molecule. Nonane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Nonane is an alkane and gasoline tasting compound. Outside of the human body, Nonane is found, on average, in the highest concentration within limes and common oregano. Nonane has also been detected, but not quantified in, several different foods, such as celeriacs, sweet bay, sweet cherries, gingers, and garden tomato (var.). This could make nonane a potential biomarker for the consumption of these foods. A straight chain alkane composed of 9 carbon atoms.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
CH3-[CH2]7-CH3	ChEBI
N-Nonane	ChEBI
Nonan	ChEBI
Nonane	MeSH

Chemical Formula

C₉H₂₀

Average Molecular Weight

128.2551

Monoisotopic Molecular Weight

128.15650064

IUPAC Name

nonane

Traditional Name

nonane

CAS Registry Number

111-84-2

SMILES

CCCCCCCCC

InChI Identifier

InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

InChI Key

BKIMMITUMNQMOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:32892 )
Hydrocarbons (LMFA11000579 )
a small molecule (CPD-9284 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-51 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00022 mg/mL at 25 °C	Not Available
LogP	5.65	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0012 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.46	ChemAxon
logS	-5	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.21 m³·mol⁻¹	ChemAxon
Polarizability	18.5 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

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00b9-9700000000-e43e188346f432cf0817	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-00b9-9700000000-e43e188346f432cf0817	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9100000000-252323871317ce5ef2b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-05a9d87200f05bfc9762	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-0120dd7fb66a215c0210	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-b73c2c256d900db0d799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-00972827329a0dd069af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-ac23daee158bb9a8b7cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9600000000-ae8c54e301bcf1dfae65	Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Breath
Feces
Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	23454028	details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Normal	26806034	details
Saliva	Detected but not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

Abnormal Concentrations

Biospecimen	Status	Age	Sex	Condition	Reference	Details
Breath	Detected but not Quantified	Children (1-13 years old)	Not Specified	Allergic asthma	22835687	details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Nonalcoholic fatty liver disease (NAFLD)	23454028	details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Crohns disease	26806034	details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Ulcerative colitis	26806034	details

Associated Disorders and Diseases

Disease References

Asthma
Caldeira M, Perestrelo R, Barros AS, Bilelo MJ, Morete A, Camara JS, Rocha SM: Allergic asthma exhaled breath metabolome: a challenge for comprehensive two-dimensional gas chromatography. J Chromatogr A. 2012 Sep 7;1254:87-97. doi: 10.1016/j.chroma.2012.07.023. Epub 2012 Jul 16. [PubMed:22835687 ]
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 ]
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 ]
Ulcerative colitis
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 ]