Livestock Metabolome Database: Showing metabocard for N-Heptane (LMDB00676)

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

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:13 UTC

Update Date

2016-07-20 21:02:35 UTC

Lmdb

LMDB00676

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Heptane

Description

N-Heptane, also known as CH3-[CH2]5-CH3 or heptan, 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, N-heptane is considered to be a hydrocarbon. N-Heptane is a sweet, alkane, and ethereal tasting compound. N-Heptane has been detected, but not quantified in, several different foods, such as cardamoms (Elettaria cardamomum), corns (Zea mays), gingers (Zingiber officinale), and sweet cherries (Prunus avium). This could make N-heptane a potential biomarker for the consumption of these foods. N-Heptane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N-Heptane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]5-CH3	ChEBI
Heptan	ChEBI
Dipropyl methane	HMDB
Dipropylmethane	HMDB
Heptane	HMDB
N-Heptane, ion (1+)	MeSH, HMDB
N-Heptane	ChEBI

Chemical Formula

C₇H₁₆

Average Molecular Weight

100.2019

Monoisotopic Molecular Weight

100.125200512

IUPAC Name

heptane

Traditional Name

heptane

CAS Registry Number

142-82-5

SMILES

CCCCCCC

InChI Identifier

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

InChI Key

IMNFDUFMRHMDMM-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:43098 )
Hydrocarbons (LMFA11000575 )
a small molecule (CPD-9286 )

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	4.33	ALOGPS
logP	3.58	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.01 m³·mol⁻¹	ChemAxon
Polarizability	14.34 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-f0cc7fc3d738a53fb2f4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-701ce932ab165d8e8bb5	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-052b-9000000000-cd5fb3334021134f2ac9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f0cc7fc3d738a53fb2f4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-701ce932ab165d8e8bb5	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-052b-9000000000-cd5fb3334021134f2ac9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kkc-9100000000-54d45cd9fca349510945	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	splash10-0udi-0900000000-0d9528de84b11f1ec6bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-f021ed32f7b9cdc6c15b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-dcfff968540e615c2980	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-26a47f728c33c4333d1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-238ea0d3b7dc86b14383	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-7b67d034dc68406ac86c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-9400000000-e1df3b63528592bd1e35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-3b2080aa0487a1674b28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-7924826c9a569fedc90c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-80e849e93a9e1a130719	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-8f0b23f740ece2564fcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-41dbc058bfa29e469bb2	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002f-9000000000-f1e9fbc0c33d09ed3af0	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum