Canmetcon
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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:42 UTC
Update Date2019-01-11 19:39:32 UTC
HMDB IDHMDB0030092
Secondary Accession Numbers
  • HMDB30092
Metabolite Identification
Common NameHentriacontane
DescriptionHentriacontane is found in black elderberry. Hentriacontane, also called untriacontane, is a solid, long-chain alkane hydrocarbon with the structural formula CH3(CH2)29CH3. It is found in a variety of plants, including peas (pisum sativum), gum arabic (acacia senegal) and others, and also comprises about 8-9% of beeswax. It has 10,660,307,791 constitutional isomers
Structure
Data?1547235572
Synonyms
ValueSource
CH3-[CH2]29-CH3ChEBI
HentriacontanChEBI
N-HentriacontaneChEBI
Chemical FormulaC31H64
Average Molecular Weight436.8399
Monoisotopic Molecular Weight436.500802048
IUPAC Namehentriacontane
Traditional Namehentriacontane
CAS Registry Number630-04-6
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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 KeyIUJAMGNYPWYUPM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point67.9 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot 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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9400000000-0110d9d07cbae4ff1cbaView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9400000000-0110d9d07cbae4ff1cbaView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9877000000-d212ea79de06006da97cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-9c9a5dada8c188239368View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6888900000-ae7041af8be073391673View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8689000000-53058733d9f596c79c4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000900000-212b65f9b9745ef447fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0000900000-76a2da826326b0928a33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014u-4669500000-f666714c0cb703ae23e2View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-e2e1b3c01c61d96faf79View in MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001480
KNApSAcK IDC00001250
Chemspider ID11904
KEGG Compound IDC08376
BioCyc IDCPD-7937
BiGG IDNot Available
Wikipedia LinkHentriacontane
METLIN IDNot Available
PubChem Compound12410
PDB IDNot Available
ChEBI ID5659
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .