Survey with prize
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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:16 UTC
Update Date2019-01-11 19:42:36 UTC
HMDB IDHMDB0031445
Secondary Accession Numbers
  • HMDB31445
Metabolite Identification
Common NameUndecane
DescriptionUndecane is found in allspice. Undecane (also known as hendecane) is a liquid alkane hydrocarbon with the chemical formula CH3(CH2)9CH3. It is used as a mild sex attractant for various types of moths and cockroaches, and an alert signal for a variety of ants. It has 159 isomers. (Wikipedia
Structure
Data?1547235756
Synonyms
ValueSource
CH3-[CH2]9-CH3ChEBI
HendecaneChEBI
HendekanChEBI
N-UndecaneChEBI
UndekanChEBI
Chemical FormulaC11H24
Average Molecular Weight156.3083
Monoisotopic Molecular Weight156.187800768
IUPAC Nameundecane
Traditional Nameundecane
CAS Registry Number1120-21-4
SMILES
CCCCCCCCCCC
InChI Identifier
InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
InChI KeyRSJKGSCJYJTIGS-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:

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00035 g/LALOGPS
logP5.96ALOGPS
logP5.35ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity52.41 m³·mol⁻¹ChemAxon
Polarizability22.71 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-3b14c66dbcb7dadff256JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-f805eba4b3f7bc1e0ad7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-531ffbd4e0c13e7c70a4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-f52ef10aa893b46474afJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-9800000000-e16f69b0d73326e5e760JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-3b14c66dbcb7dadff256JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-f805eba4b3f7bc1e0ad7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-531ffbd4e0c13e7c70a4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-f52ef10aa893b46474afJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0a4i-9800000000-e16f69b0d73326e5e760JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adv-9200000000-565edad68debdb128631JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-15da955a42abe4122baaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-77ab22ced3a4108990b7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-83d69bc58fb2c54f4d6eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-9ed56ae0f65888639ca4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-4d5492fe34ce2c0ebed1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9800000000-9c81ef9be9c5f91ed2c4JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-fa9a109c9586ea5b171cJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
UrineDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)
details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative colitis 
details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello Bde L, Ratcliffe NM, Probert CS: An investigation of fecal volatile organic metabolites in irritable bowel syndrome. PLoS One. 2013;8(3):e58204. doi: 10.1371/journal.pone.0058204. Epub 2013 Mar 13. [PubMed:23516449 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004982
KNApSAcK IDNot Available
Chemspider ID13619
KEGG Compound IDNot Available
BioCyc IDCPD-9289
BiGG IDNot Available
Wikipedia LinkUndecane
METLIN IDNot Available
PubChem Compound14257
PDB IDUND
ChEBI ID46342
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Duke, James A. (1992) Handbook of phytochemical constituents of GRAS herbs and other economic plants. Boca Raton, FL. CRC Press.. .