Milk Composition Database: Showing metabocard for Nonanal (BMDB0059835)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:41:25 UTC

Update Date

2020-06-04 19:20:22 UTC

MCDB ID

BMDB0059835

Secondary Accession Numbers

BMDB59835

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. Nonanal exists as a liquid, very hydrophobic, practically insoluble (in water), and relatively neutral molecule. Nonanal exists in all eukaryotes, ranging from yeast to humans. Nonanal is a potentially toxic compound. Nonanal has been found to be associated with several diseases known as autism, crohn's disease, pervasive developmental disorder not otherwise specified, and uremia; also nonanal has been linked to the inborn metabolic disorders including celiac disease.

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

124-19-6

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 )

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	1	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	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7bfee629e196af9e810a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-7a91b8574f3d51d4856a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-373d544eb5629e680bc4	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-858f5f7c138a343dc472	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-6653261e95803e235236	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7bfee629e196af9e810a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-7a91b8574f3d51d4856a	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-373d544eb5629e680bc4	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-858f5f7c138a343dc472	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-6653261e95803e235236	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-062l-9000000000-b8472e31e5bcec84f30c	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-f0ef344b71801c87bae2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9700000000-6646461d0ed7f00c9732	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e9cf39f812a5e37b3253	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-f0a7779f3ceded55079f	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2900000000-8a94df0d859760c12b51	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-c476311d08e1bd1d53df	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-31a4c0b614cfbc7c3156	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-fc1333865a778fe31452	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-3e15d73ab7b0a83b0b4d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aor-9000000000-15622cc20ddbb14ed88c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-bacbd1e7d4f6be160b21	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-796b68d98dc297622b77	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-945f6bb4a733637d5cf8	2014-10-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.003 +/- 0.002 uM	PMID: 12463694	details
Detected and Quantified	0.002 +/- 0.001 uM	PMID: 12463694	details
Detected and Quantified	0.002 +/- 0.0012 uM	PMID: 12463694	details
Detected and Quantified	1 +/- 0.32 mg/100g dry matter content	Brigitta Gaspardo...	details
Detected and Quantified	1 +/- 0.4 mg/100g dry matter content	Brigitta Gaspardo...	details

External Links

HMDB ID

HMDB0059835

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003303

KNApSAcK ID

C00030828

Chemspider ID

29029

KEGG Compound ID

Not Available

BioCyc ID

CPD-8491

BiGG ID

Not Available

Wikipedia Link

Nonanal

METLIN ID

Not Available

PubChem Compound

31289

PDB ID

Not Available

ChEBI ID

84268

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]
Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .

Showing metabocard for Nonanal (BMDB0059835)

Structure for BMDB0059835 (Nonanal)