AFCDB: Hentriacontane (FDB001480)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:59 UTC

Update date

2020-09-17 15:33:05 UTC

Primary ID

FDB001480

Secondary Accession Numbers

FDB006454

Chemical Information

FooDB Name

Hentriacontane

Description

Hentriacontane, also known as untriacontane, is a long-chain hydrocarbon containing 31 carbons. It 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, hentriacontane is considered to be a hydrocarbon lipid molecule. Hentriacontane is a very hydrophobic molecule, insoluble in water, and fully neutral. It exists as a clear, waxy solid. Hentriacontane is found naturally in a number of common plants and foods including the common pea, gum arabic (acacia senegal), grapes, watermelons, papaya, coconuts, and sunflowers. It also comprises about 8-9% of beeswax.¬†Hentriacontane has also been found to be a major component of Candelilla wax. Candelilla wax is a wax derived from the leaves of the small Candelilla shrub native to northern Mexico and the southwestern United States. The Candelilla shrub is a member of the Euphorbia plant genus, from the family Euphorbiaceae. Candelilla wax is used as a food additive and is used as a glazing agent. It also used in cosmetic industry, as a component of lip balms and lotion bars. One of its major uses is as a binder for chewing gums. Candelilla wax can be used as a substitute for carnauba wax and beeswax. It is also used for making varnish. Hentriacontane has been shown to have anti-inflammatory effects. In particular, hentriacontane ameliorates the expression of inflammatory mediators (TNF-Œ±, IL-6, PGE(2), COX-2 and iNOS) and the activation of NF-Œ∫B and caspase-1 in LPS-stimulated peritoneal macrophages (PMID: 21394806). Hentriacontane is also thought to have antitumor and antimicrobial activities (PMID: 28549290).

CAS Number

630-04-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.2e-06 g/L	ALOGPS
logP	11.01	ALOGPS
logP	14.25	ChemAxon
logS	-8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	144.43 m³·mol⁻¹	ChemAxon
Polarizability	65.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C31H64

IUPAC name

hentriacontane

InChI Identifier

InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

IUJAMGNYPWYUPM-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Average Molecular Weight

436.8399

Monoisotopic Molecular Weight

436.500802048

Classification

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

long-chain alkane (CHEBI:5659 )
Hydrocarbons (LMFA11000573 )
an alkane (CPD-7937 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	67.9 oC
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9100000000-e2e1b3c01c61d96faf79	2015-03-01	View Spectrum
GC-MS	Hentriacontane, non-derivatized, GC-MS Spectrum	splash10-00dr-9400000000-0110d9d07cbae4ff1cba	Spectrum
GC-MS	Hentriacontane, non-derivatized, GC-MS Spectrum	splash10-00dr-9400000000-0110d9d07cbae4ff1cba	Spectrum
Predicted GC-MS	Hentriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0076-9877000000-d212ea79de06006da97c	Spectrum
Predicted GC-MS	Hentriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hentriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-9c9a5dada8c188239368	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-6888900000-ae7041af8be073391673	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-8689000000-53058733d9f596c79c4d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-212b65f9b9745ef447fb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000900000-76a2da826326b0928a33	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-4669500000-f666714c0cb703ae23e2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2000900000-025f489cf7bd87ef5fdf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059i-9001300000-8f20c95e0fcf2e42fdaa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-c23bf4669608ebce0090	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-0032af527bd01e0b5833	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000900000-0032af527bd01e0b5833	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-3207900000-a44c1991b0ebf3c6e564	2021-09-24	View Spectrum

NMR

Type	Description		View

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

5659

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30092

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

HENTRIACONTANE|N-HENTRIACONTANE

BIGG ID

Not Available

KNApSAcK ID

C00001250

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Hentriacontane

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti inflammatory	35472	A substance that reduces or suppresses inflammation.	DUKE
cosmetic	64857	The role played by a substance in enhancing the appearance or odour of the human body; a name given to the substance itself or to a component of it.	DUKE
diuretic	35498	An agent that promotes the excretion of urine through its effects on kidney function.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.

Hentriacontane (FDB001480)

Structure for FDB001480 (Hentriacontane)