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Hentriacontane (FDB001480)

Record Information
Version1.0
Creation date2010-04-08 22:04:59 UTC
Update date2020-09-17 15:33:05 UTC
Primary IDFDB001480
Secondary Accession Numbers
  • FDB006454
Chemical Information
FooDB NameHentriacontane
DescriptionHentriacontane, 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-α, IL-6, PGE(2), COX-2 and iNOS) and the activation of NF-κB and caspase-1 in LPS-stimulated peritoneal macrophages (PMID: 21394806). Hentriacontane is also thought to have antitumor and antimicrobial activities (PMID: 28549290).
CAS Number630-04-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.2e-06 g/LALOGPS
logP11.01ALOGPS
logP14.25ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity144.43 m³·mol⁻¹ChemAxon
Polarizability65.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC31H64
IUPAC namehentriacontane
InChI IdentifierInChI=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 KeyIUJAMGNYPWYUPM-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight436.8399
Monoisotopic Molecular Weight436.500802048
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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point67.9 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-e2e1b3c01c61d96faf792015-03-01View Spectrum
GC-MSHentriacontane, non-derivatized, GC-MS Spectrumsplash10-00dr-9400000000-0110d9d07cbae4ff1cbaSpectrum
GC-MSHentriacontane, non-derivatized, GC-MS Spectrumsplash10-00dr-9400000000-0110d9d07cbae4ff1cbaSpectrum
Predicted GC-MSHentriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-9877000000-d212ea79de06006da97cSpectrum
Predicted GC-MSHentriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSHentriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-9c9a5dada8c1882393682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6888900000-ae7041af8be0733916732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8689000000-53058733d9f596c79c4d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-212b65f9b9745ef447fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-76a2da826326b0928a332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-4669500000-f666714c0cb703ae23e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-2000900000-025f489cf7bd87ef5fdf2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9001300000-8f20c95e0fcf2e42fdaa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c23bf4669608ebce00902021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-0032af527bd01e0b58332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-0032af527bd01e0b58332021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3207900000-a44c1991b0ebf3c6e5642021-09-24View Spectrum
NMR
TypeDescriptionView
ChemSpider ID11904
ChEMBL IDCHEMBL257490
KEGG Compound IDC08376
Pubchem Compound ID12410
Pubchem Substance IDNot Available
ChEBI ID5659
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30092
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDHENTRIACONTANE|N-HENTRIACONTANE
BIGG IDNot Available
KNApSAcK IDC00001250
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDHentriacontane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti inflammatory35472 A substance that reduces or suppresses inflammation.DUKE
cosmetic64857 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
diuretic35498 An agent that promotes the excretion of urine through its effects on kidney function.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot 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.