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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:26:12 UTC
Update Date2022-03-07 02:54:09 UTC
HMDB IDHMDB0034561
Secondary Accession Numbers
  • HMDB34561
Metabolite Identification
Common NameHouttuynin
DescriptionHouttuynin belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms. Thus, houttuynin is considered to be a fatty aldehyde. Based on a literature review a small amount of articles have been published on Houttuynin.
Structure
Data?1563862582
Synonyms
ValueSource
3-oxo-DodecanalHMDB
Decanol acetaldehydeHMDB
Decanoyl acetaldehydeHMDB
DecanoylacetaldehydeHMDB
HouttuynineHMDB
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Name3-oxotetradecanal
Traditional Name3-oxotetradecanal
CAS Registry Number56505-80-7
SMILES
CCCCCCCCCCCC(=O)CC=O
InChI Identifier
InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3
InChI KeyXLYLQUQHYUOPIW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • 1,3-dicarbonyl compound
  • Beta-ketoaldehyde
  • Alpha-hydrogen aldehyde
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point6 - 8 °CNot Available
Boiling Point277.00 to 278.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility222.7 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.409 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP5.1ALOGPS
logP4.54ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)7.14ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity67.65 m³·mol⁻¹ChemAxon
Polarizability29.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.75130932474
DeepCCS[M-H]-155.7330932474
DeepCCS[M-2H]-193.50730932474
DeepCCS[M+Na]+169.17130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HouttuyninCCCCCCCCCCCC(=O)CC=O2291.1Standard polar33892256
HouttuyninCCCCCCCCCCCC(=O)CC=O1683.7Standard non polar33892256
HouttuyninCCCCCCCCCCCC(=O)CC=O1730.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Houttuynin,1TMS,isomer #1CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C1954.5Semi standard non polar33892256
Houttuynin,1TMS,isomer #1CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C1899.0Standard non polar33892256
Houttuynin,1TMS,isomer #2CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C1953.4Semi standard non polar33892256
Houttuynin,1TMS,isomer #2CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C1885.2Standard non polar33892256
Houttuynin,1TMS,isomer #3CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C1938.3Semi standard non polar33892256
Houttuynin,1TMS,isomer #3CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C1890.4Standard non polar33892256
Houttuynin,2TMS,isomer #1CCCCCCCCCCC=C(C=CO[Si](C)(C)C)O[Si](C)(C)C2125.6Semi standard non polar33892256
Houttuynin,2TMS,isomer #1CCCCCCCCCCC=C(C=CO[Si](C)(C)C)O[Si](C)(C)C2059.5Standard non polar33892256
Houttuynin,1TBDMS,isomer #1CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C(C)(C)C2183.4Semi standard non polar33892256
Houttuynin,1TBDMS,isomer #1CCCCCCCCCCCC(=CC=O)O[Si](C)(C)C(C)(C)C2105.4Standard non polar33892256
Houttuynin,1TBDMS,isomer #2CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C(C)(C)C2182.5Semi standard non polar33892256
Houttuynin,1TBDMS,isomer #2CCCCCCCCCCC=C(CC=O)O[Si](C)(C)C(C)(C)C2075.0Standard non polar33892256
Houttuynin,1TBDMS,isomer #3CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C(C)(C)C2174.0Semi standard non polar33892256
Houttuynin,1TBDMS,isomer #3CCCCCCCCCCCC(=O)C=CO[Si](C)(C)C(C)(C)C2107.1Standard non polar33892256
Houttuynin,2TBDMS,isomer #1CCCCCCCCCCC=C(C=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2597.1Semi standard non polar33892256
Houttuynin,2TBDMS,isomer #1CCCCCCCCCCC=C(C=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2396.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Houttuynin GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9300000000-8942e91dc8e8a85fa50d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Houttuynin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Houttuynin 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 - Houttuynin 10V, Positive-QTOFsplash10-004i-1290000000-d82780ed9a0c32735be62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 20V, Positive-QTOFsplash10-0adl-9730000000-ce0a98cdf58f8318271d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 40V, Positive-QTOFsplash10-0006-9200000000-d250de925a98f5bc1d592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 10V, Negative-QTOFsplash10-004i-0090000000-766e620e8debf1f4d4d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 20V, Negative-QTOFsplash10-004i-7590000000-444140650dfed0195d4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 40V, Negative-QTOFsplash10-0006-9100000000-f4daca72d193db029f402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 10V, Negative-QTOFsplash10-004i-0090000000-6c6d923a7644bf907b732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 20V, Negative-QTOFsplash10-0006-9150000000-c06e3714b0f0119a732b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 40V, Negative-QTOFsplash10-0006-9100000000-a07cdce37817ec22485e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 10V, Positive-QTOFsplash10-0kcs-9420000000-8e0d823c2f1d4e2e67c82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 20V, Positive-QTOFsplash10-0apj-9100000000-a5929ced4130136dff622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Houttuynin 40V, Positive-QTOFsplash10-0a5c-9000000000-74f5cce87f15c1d352b32021-09-25Wishart 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 IDFDB013073
KNApSAcK IDC00057447
Chemspider ID19297388
KEGG Compound IDC16947
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14443308
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1419381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.