Livestock Metabolome Database: Showing metabocard for Nonanal (LMDB00703)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:49 UTC

Update Date

2016-08-01 19:11:32 UTC

Lmdb

LMDB00703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nonanal

Description

Nonanal, also known as nonyl aldehyde or pelargonaldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, nonanal is considered to be a fatty aldehyde lipid molecule. Shortness of breath from fluid buildup in the space between the lungs and the chest wall (pleural effusion) can also be present. Nonanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 1) small, water-soluble, non-protein-bound compounds, such as urea;. Nonanal exists in all eukaryotes, ranging from yeast to humans. Nonanal is an aldehydic, citrus, and fat tasting compound. Outside of the human body, Nonanal is found, on average, in the highest concentration within a few different foods, such as corns, tea, and gingers and in a lower concentration in caraway, wild carrots, and carrots. Nonanal has also been detected, but not quantified in, several different foods, such as cucumbers, fruits, citrus, blackberries, and rocket salad (ssp.). This could make nonanal a potential biomarker for the consumption of these foods. These are An aldehyde with a chain length containing between 6 and 12 carbon atoms. Nonanal is a potentially toxic compound. Nonanal is a uremic toxin.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Nonaldehyde	ChEBI
Nonanoic aldehyde	ChEBI
Nonyl aldehyde	ChEBI
Nonylaldehyde	ChEBI
Nonylic aldehyde	ChEBI
Pelargonaldehyde	ChEBI
Pelargonic aldehyde	ChEBI
N-Nonylaldehyde	HMDB
Nonanal	MeSH

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

nonanal

Traditional Name

nonanal

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=O

InChI Identifier

InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3

InChI Key

GYHFUZHODSMOHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty aldehyde (CHEBI:84268 )
Fatty aldehydes (LMFA06000040 )
an <i>n</i>-alkanal (CPD-8491 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.81	ALOGPS
logP	2.99	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	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	7	ChemAxon
Refractivity	43.95 m³·mol⁻¹	ChemAxon
Polarizability	18.54 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7bfee629e196af9e810a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-7a91b8574f3d51d4856a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-373d544eb5629e680bc4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-858f5f7c138a343dc472	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-6653261e95803e235236	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7bfee629e196af9e810a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-7a91b8574f3d51d4856a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-373d544eb5629e680bc4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-858f5f7c138a343dc472	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-6653261e95803e235236	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-062l-9000000000-b8472e31e5bcec84f30c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-f0ef344b71801c87bae2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-6646461d0ed7f00c9732	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e9cf39f812a5e37b3253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f0a7779f3ceded55079f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-8a94df0d859760c12b51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c476311d08e1bd1d53df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-31a4c0b614cfbc7c3156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-fc1333865a778fe31452	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-3e15d73ab7b0a83b0b4d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-9000000000-15622cc20ddbb14ed88c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-bacbd1e7d4f6be160b21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-796b68d98dc297622b77	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-945f6bb4a733637d5cf8	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Colostrum
Meat
Muscle

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details
Muscle	Detected but not Quantified	Not Applicable	Not Available	Bovine	23871026	details