Bovine Metabolome Database: Showing metabocard for Decanal (BMDB0011623)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:21:52 UTC

Update Date

2020-04-22 15:45:39 UTC

BMDB ID

BMDB0011623

Secondary Accession Numbers

BMDB11623

Metabolite Identification

Common Name

Decanal

Description

Decanal, also known as 1-decyl aldehyde or capraldehyde, 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, decanal is considered to be a fatty aldehyde lipid molecule. Decanal is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Decanal exists in all eukaryotes, ranging from yeast to humans. Decanal is a potentially toxic compound. Decanal, with regard to humans, has been found to be associated with several diseases such as asthma, uremia, and perillyl alcohol administration for cancer treatment; decanal has also been linked to the inborn metabolic disorder celiac disease.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Decanal	ChEBI
1-Decyl aldehyde	ChEBI
Capraldehyde	ChEBI
Caprinaldehyde	ChEBI
Decanaldehyde	ChEBI
N-Decaldehyde	ChEBI
N-Decanal	ChEBI
N-Decyl aldehyde	ChEBI
1-Decanal(mixed isomers)	HMDB
Aldehyde C10	HMDB
C-10 Aldehyde	HMDB
Capric aldehyde	HMDB
Caprinic aldehyde	HMDB
Decaldehyde	HMDB
Decanal (acd/name 4.0)	HMDB
Decyl aldehyde	HMDB
Decylic aldehyde	HMDB
N-Decanal (capric aldehyde)	HMDB
Decanal	MeSH

Chemical Formula

C₁₀H₂₀O

Average Molecular Weight

156.2652

Monoisotopic Molecular Weight

156.151415262

IUPAC Name

decanal

Traditional Name

decanal

CAS Registry Number

112-31-2

SMILES

CCCCCCCCCC=O

InChI Identifier

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

InChI Key

KSMVZQYAVGTKIV-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:31457 )
Fatty aldehydes (C12307 )
Fatty aldehydes (LMFA06000052 )
a fatty aldehyde (CPD-8490 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-5 °C	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	4.44	ALOGPS
logP	3.43	ChemAxon
logS	-4.3	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	8	ChemAxon
Refractivity	48.55 m³·mol⁻¹	ChemAxon
Polarizability	20.66 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7749bc046eaf4c263d51	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-87164b5c9889aeaf6447	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-68c403b2d9fe194c1c55	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9100000000-d33aea8d64934a73baad	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7749bc046eaf4c263d51	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-87164b5c9889aeaf6447	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-68c403b2d9fe194c1c55	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9100000000-d33aea8d64934a73baad	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g3-9100000000-74578afa9afd554784e5	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-052f-9000000000-27a6eb7adbde8b4df4eb	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-6583e86a6ea49f801678	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HP 5970) , Positive	splash10-052f-9000000000-68c403b2d9fe194c1c55	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-05mo-9100000000-d33aea8d64934a73baad	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-6900000000-e1d9d4a1d621cdb8e783	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-2364cb822acc74394aa5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-8900000000-a60793d40772b1ee3917	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-13163f941fae3335f3dc	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f8919934fe6be4ffd0fa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-96f0e3848fdde9ff6026	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-3a8fd3c6c088c5e11ca6	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f6034c6a8245c68a37ac	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-e8b015c2539ebca0f921	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9000000000-37e48635ff257cb68c23	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aou-9000000000-1723af53a3cc3d7ba5d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-e15457d7e27d24aee44b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-c777b63c4ee6c891865e	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-5c4742446d704137c4cd	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer