Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:46:50 UTC
Update Date2022-03-07 02:53:57 UTC
HMDB IDHMDB0034005
Secondary Accession Numbers
  • HMDB34005
Metabolite Identification
Common NameDotriacontane
DescriptionDotriacontane, also known as bicetyl or CH3-[CH2]30-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, dotriacontane is considered to be a hydrocarbon. Dotriacontane has been detected, but not quantified in, several different foods, such as papayas (Carica papaya), green tea, herbal tea, black tea, and garden tomato (var.). This could make dotriacontane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dotriacontane.
Structure
Data?1563862493
Synonyms
ValueSource
BicetylChEBI
CH3-[CH2]30-CH3ChEBI
N-DotriacontaneChEBI
DicetylHMDB
LacceranHMDB
Chemical FormulaC32H66
Average Molecular Weight450.8664
Monoisotopic Molecular Weight450.516452112
IUPAC Namedotriacontane
Traditional Namedotriacontane
CAS Registry Number544-85-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChI KeyQHMGJGNTMQDRQA-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
Disposition

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point74 - 75 °CNot Available
Boiling Point466.00 to 467.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8.3e-12 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP17.011 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.4e-06 g/LALOGPS
logP11.07ALOGPS
logP14.69ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity149.03 m³·mol⁻¹ChemAxon
Polarizability67.71 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]+224.04231661259
DarkChem[M-H]-225.56331661259
DeepCCS[M+H]+216.00930932474
DeepCCS[M-H]-213.47830932474
DeepCCS[M-2H]-246.66230932474
DeepCCS[M+Na]+222.35230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DotriacontaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC3233.4Standard polar33892256
DotriacontaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC3238.8Standard non polar33892256
DotriacontaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC3200.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized)splash10-00dr-9300000000-8577d09fa353415a0cec2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized)splash10-00dr-9300000000-8577d09fa353415a0cec2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9887200000-a67e6b6ae47f17f813aa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dotriacontane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 10V, Positive-QTOFsplash10-0udi-0000900000-9c9f73d94bbf095db07e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 20V, Positive-QTOFsplash10-0udi-5777900000-0414f587a458a902e8b42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 40V, Positive-QTOFsplash10-052f-7799200000-7674fae233a13b6ab7da2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 10V, Negative-QTOFsplash10-0002-0000900000-42b2440a289ec16559a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 20V, Negative-QTOFsplash10-0002-0000900000-1deb8be43fb4cd9dd0212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 40V, Negative-QTOFsplash10-001m-5779600000-bebaa449b7978d5cad332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 10V, Negative-QTOFsplash10-0002-0000900000-7515811ca151970292882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 20V, Negative-QTOFsplash10-0002-0000900000-7515811ca151970292882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 40V, Negative-QTOFsplash10-0002-2205900000-7a4dca374b5cdc4c46b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 10V, Positive-QTOFsplash10-0udi-2000900000-51a03e17b182e1993f702021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 20V, Positive-QTOFsplash10-0pi3-9001300000-9a5a559f4644ef4780992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dotriacontane 40V, Positive-QTOFsplash10-0a4l-9000000000-261df280fbe767ef33412021-09-24Wishart 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 IDFDB012240
KNApSAcK IDC00034834
Chemspider ID10542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound11008
PDB IDNot Available
ChEBI ID36020
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1242301
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .