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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:42 UTC
Update Date2022-03-07 02:52:25 UTC
HMDB IDHMDB0030092
Secondary Accession Numbers
  • HMDB30092
Metabolite Identification
Common NameHentriacontane
DescriptionHentriacontane, also known as CH3-[CH2]29-CH3, 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. Hentriacontane is found, on average, in the highest concentration within common peas (Pisum sativum). Hentriacontane has also been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), saffrons (Crocus sativus), garden tomato (var.), sweet cherries (Prunus avium), and watermelons (Citrullus lanatus). This could make hentriacontane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hentriacontane.
Structure
Data?1563861935
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
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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point67.9 °CNot Available
Boiling Point457.00 to 458.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.7e-11 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP16.501 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+220.23431661259
DarkChem[M-H]-221.57431661259
DeepCCS[M+H]+213.51830932474
DeepCCS[M-H]-210.96730932474
DeepCCS[M-2H]-244.17130932474
DeepCCS[M+Na]+219.86130932474
AllCCS[M+H]+239.932859911
AllCCS[M+H-H2O]+238.132859911
AllCCS[M+NH4]+241.432859911
AllCCS[M+Na]+241.932859911
AllCCS[M-H]-218.132859911
AllCCS[M+Na-2H]-221.432859911
AllCCS[M+HCOO]-225.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HentriacontaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC3130.1Standard polar33892256
HentriacontaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC3135.5Standard non polar33892256
HentriacontaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC3099.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized)splash10-00dr-9400000000-0110d9d07cbae4ff1cba2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized)splash10-00dr-9400000000-0110d9d07cbae4ff1cba2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9877000000-d212ea79de06006da97c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hentriacontane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-e2e1b3c01c61d96faf792015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 10V, Positive-QTOFsplash10-000i-0000900000-9c9a5dada8c1882393682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 20V, Positive-QTOFsplash10-000i-6888900000-ae7041af8be0733916732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 40V, Positive-QTOFsplash10-052f-8689000000-53058733d9f596c79c4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 10V, Negative-QTOFsplash10-000i-0000900000-212b65f9b9745ef447fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 20V, Negative-QTOFsplash10-000i-0000900000-76a2da826326b0928a332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 40V, Negative-QTOFsplash10-014u-4669500000-f666714c0cb703ae23e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 10V, Positive-QTOFsplash10-000i-2000900000-025f489cf7bd87ef5fdf2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 20V, Positive-QTOFsplash10-059i-9001300000-8f20c95e0fcf2e42fdaa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 40V, Positive-QTOFsplash10-0a4l-9000000000-c23bf4669608ebce00902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 10V, Negative-QTOFsplash10-000i-0000900000-0032af527bd01e0b58332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 20V, Negative-QTOFsplash10-000i-0000900000-0032af527bd01e0b58332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hentriacontane 40V, Negative-QTOFsplash10-000i-3207900000-a44c1991b0ebf3c6e5642021-09-24Wishart LabView Spectrum
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1574511
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.. .