Livestock Metabolome Database: Showing metabocard for Heptanal (LMDB00678)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:16 UTC

Update Date

2016-07-20 21:02:37 UTC

Lmdb

LMDB00678

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Heptanal

Description

Heptanal, also known as enanthal or N-heptaldehyde, 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, heptanal is considered to be a fatty aldehyde. Heptanal exists in all eukaryotes, ranging from yeast to plants to humans. Heptanal is an aldehydic, citrus, and fat tasting compound. Heptanal is found, on average, in the highest concentration within a few different foods, such as corns (Zea mays), teas (Camellia sinensis), and red tea and in a lower concentration in wild carrots (Daucus carota), milk (cow), and carrots (Daucus carota ssp. sativus). Heptanal has also been detected, but not quantified in, several different foods, such as carobs (Ceratonia siliqua), parsleys (Petroselinum crispum), cowpeas (Vigna unguiculata), swiss chards (Beta vulgaris ssp. cicla), and beech nuts (Fagus). This could make heptanal a potential biomarker for the consumption of these foods. Heptanal, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, crohn's disease, ulcerative colitis, and uremia; heptanal has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on Heptanal.

Structure

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

Synonyms

Value	Source
Aldehyde C-7	ChEBI
Enanthal	ChEBI
Enanthaldehyde	ChEBI
Enanthic aldehyde	ChEBI
Heptaldehyde	ChEBI
Heptanaldehyde	ChEBI
Heptyl aldehyde	ChEBI
Heptylaldehyde	ChEBI
N-C6H13CHO	ChEBI
N-Heptaldehyde	ChEBI
N-Heptanal	ChEBI
N-Heptylaldehyde	ChEBI
Oenanthal	ChEBI
Oenanthaldehyde	ChEBI
Oenanthic aldehyde	ChEBI
Oenanthol	ChEBI
1-Heptaldehyde	HMDB
1-Heptanal	HMDB
Aldehyde C7	HMDB
Enanthole	HMDB
FEMA 2540	HMDB
Heptan-1-al	HMDB
Oenanthole	HMDB
Heptanal	MeSH

Chemical Formula

C₇H₁₄O

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

IUPAC Name

heptanal

Traditional Name

heptanal

CAS Registry Number

111-71-7

SMILES

CCCCCCC=O

InChI Identifier

InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3

InChI Key

FXHGMKSSBGDXIY-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:34787 )
Fatty aldehydes (LMFA06000001 )
an <i>n</i>-alkanal (CPD-7620 )

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	2.59	ALOGPS
logP	2.1	ChemAxon
logS	-1.9	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	5	ChemAxon
Refractivity	34.75 m³·mol⁻¹	ChemAxon
Polarizability	14.4 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)	splash10-0006-9000000000-183283cb2427145b7678	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-aedf02ade0aa5bd82d71	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a85809c1e2c6b7471781	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-d026c39b0c01ca9d12ee	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-183283cb2427145b7678	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-aedf02ade0aa5bd82d71	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-a85809c1e2c6b7471781	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006x-9000000000-d026c39b0c01ca9d12ee	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-721c1006ed41ad91802f	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	splash10-014i-4900000000-66f451ed07dec07dc2bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014j-9300000000-f683fbeaae9661c3375f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-62e7748838e417c074ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-242e518285d8711c88d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-2b9ed46fa89f52e6874e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-614ce9045eac88449a8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-9000000000-e5c26cac568c7e70be7f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000000000-0497fb39284b3eae18e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7f7db6b93b3268b34898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-87ba7764343ecec4c93f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-4900000000-baad9901fa250e031cb5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-8ffddb005d2cb639ad09	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-781fd8622d3cd4023d6f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum