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 17:41:10 UTC
Update Date2021-10-13 06:13:37 UTC
HMDB IDHMDB0031128
Secondary Accession Numbers
  • HMDB31128
Metabolite Identification
Common Name10-Undecenal
Description10-Undecenal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, 10-undecenal is considered to be a fatty aldehyde. 10-Undecenal is an aldehydic, citrus, and fatty tasting compound. 10-Undecenal has been detected, but not quantified in, herbs and spices. This could make 10-undecenal a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 10-Undecenal.
Structure
Data?1563862085
Synonyms
ValueSource
1-Undecen-10-alHMDB
10-HendecenalHMDB
10-Undecen-1-alHMDB
10-Undecenyl aldehydeHMDB
10-UndecylenealdehydeHMDB
10-Undecylenic aldehydeHMDB
Aldehyde C-11, undecylenicHMDB
C-11 Aldehyde, undecylenicHMDB
FEMA 3095HMDB
N-Undecylenic aldehydeHMDB
N-UNDECYLENIC aldehyde (10-1)HMDB
Undec-10-en-1-alHMDB
Undec-10-en-alHMDB
Undec-10-enalHMDB
UndecylenaldehydeHMDB
Undecylene aldehydeHMDB
Undecylenic aldehydeHMDB
Chemical FormulaC11H20O
Average Molecular Weight168.2759
Monoisotopic Molecular Weight168.151415262
IUPAC Nameundec-10-enal
Traditional Name10-undecenal
CAS Registry Number112-45-8
SMILES
C=CCCCCCCCCC=O
InChI Identifier
InChI=1S/C11H20O/c1-2-3-4-5-6-7-8-9-10-11-12/h2,11H,1,3-10H2
InChI KeyOFHHDSQXFXLTKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point98.00 to 100.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility30 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP4.072 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0023 g/LALOGPS
logP10(4.44) g/LALOGPS
logP10(3.57) g/LChemAxon
logS10(-4.9) g/LALOGPS
pKa (Strongest Acidic)15.56ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity53.2 m³·mol⁻¹ChemAxon
Polarizability21.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.72831661259
DarkChem[M-H]-139.88131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10-UndecenalC=CCCCCCCCCC=O1635.7Standard polar33892256
10-UndecenalC=CCCCCCCCCC=O1281.5Standard non polar33892256
10-UndecenalC=CCCCCCCCCC=O1289.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
10-Undecenal,1TMS,isomer #1C=CCCCCCCCC=CO[Si](C)(C)C1504.9Semi standard non polar33892256
10-Undecenal,1TMS,isomer #1C=CCCCCCCCC=CO[Si](C)(C)C1413.4Standard non polar33892256
10-Undecenal,1TBDMS,isomer #1C=CCCCCCCCC=CO[Si](C)(C)C(C)(C)C1739.0Semi standard non polar33892256
10-Undecenal,1TBDMS,isomer #1C=CCCCCCCCC=CO[Si](C)(C)C(C)(C)C1622.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)splash10-05ox-9000000000-b6e70773800029ee67392017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)splash10-05mo-9000000000-b85716e58a562f12a6f52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)splash10-05ox-9000000000-b6e70773800029ee67392018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 10-Undecenal EI-B (Non-derivatized)splash10-05mo-9000000000-b85716e58a562f12a6f52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Undecenal GC-MS (Non-derivatized) - 70eV, Positivesplash10-00m4-9200000000-ab0984dac7876a76dd462017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Undecenal 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 - 10-Undecenal 10V, Positive-QTOFsplash10-014i-1900000000-2a99899f28f5481014cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 20V, Positive-QTOFsplash10-0gb9-7900000000-0653524a87edf4aabf272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 40V, Positive-QTOFsplash10-052f-9000000000-fe48c1ce79eabe313f9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 10V, Negative-QTOFsplash10-014i-0900000000-129c5d05ce6e6fe72ade2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 20V, Negative-QTOFsplash10-014i-2900000000-fb5fc1f608068b00aed62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 40V, Negative-QTOFsplash10-0006-9100000000-057b92ad526d1caf72912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 10V, Negative-QTOFsplash10-014i-0900000000-4a2e8ef51c3998b9532e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 20V, Negative-QTOFsplash10-014i-0900000000-c1d11749d14ccec411de2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 40V, Negative-QTOFsplash10-05mo-9100000000-5dd7bda272b517ffc8ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 10V, Positive-QTOFsplash10-0apj-9000000000-c0d0e877918d89e1067c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 20V, Positive-QTOFsplash10-0api-9000000000-d6488315ae98efab78bb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenal 40V, Positive-QTOFsplash10-0a4l-9000000000-883ad39dec2847f4d5ae2021-09-24Wishart 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 IDFDB003139
KNApSAcK IDC00056471
Chemspider ID7895
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8187
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000332
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.. .