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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:15:24 UTC
Update Date2023-02-21 17:30:52 UTC
HMDB IDHMDB0062406
Secondary Accession Numbers
  • HMDB62406
Metabolite Identification
Common Name4-Oxo-1-(3-pyridyl)-1-butanone
Description4-Oxo-1-(3-pyridyl)-1-butanone, also known as gamma-oxo-3-Pyridinebutanal or 3-Succinoylsemialdehyde-pyridine, is classified as a member of the Aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Oxo-1-(3-pyridyl)-1-butanone is considered to be soluble (in water) and relatively neutral
Structure
Data?1677000652
Synonyms
ValueSource
3-Succinoylsemialdehyde-pyridineChEBI
4-(3-Pyridyl)-4-oxobutanalChEBI
4-(3-Pyridyl)-4-oxobutyraldehydeChEBI
4-oxo-1-(3-Pyridyl)-1-butanoneChEBI
4-oxo-4-(3-Pyridinebutanal)ChEBI
4-oxo-4-(3-Pyridyl)butanalChEBI
4-oxo-4-Pyridin-3-yl-butyraldehydeChEBI
gamma-oxo-3-PyridinebutanalChEBI
g-oxo-3-PyridinebutanalGenerator
Γ-oxo-3-pyridinebutanalGenerator
4-oxo-4-(Pyridin-3-yl)butanalKEGG
Chemical FormulaC9H9NO2
Average Molecular Weight163.176
Monoisotopic Molecular Weight163.063328534
IUPAC Name4-oxo-4-(pyridin-3-yl)butanal
Traditional Name4-oxo-4-(pyridin-3-yl)butanal
CAS Registry Number76014-80-7
SMILES
O=CCCC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2
InChI KeyCFONOJVUTZAMCB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • Pyridine
  • Heteroaromatic compound
  • Alpha-hydrogen aldehyde
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aldehyde
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility26.3 g/lALOGPS
LogP0.37ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.37ALOGPS
logP-0.021ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)13.65ChemAxon
pKa (Strongest Basic)3.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.27 m³·mol⁻¹ChemAxon
Polarizability16.59 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.56331661259
DarkChem[M-H]-133.38531661259
DeepCCS[M+H]+136.53730932474
DeepCCS[M-H]-132.70830932474
DeepCCS[M-2H]-170.34430932474
DeepCCS[M+Na]+145.88330932474
AllCCS[M+H]+135.132859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+139.232859911
AllCCS[M+Na]+140.432859911
AllCCS[M-H]-135.432859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-137.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Oxo-1-(3-pyridyl)-1-butanoneO=CCCC(=O)C1=CN=CC=C12305.9Standard polar33892256
4-Oxo-1-(3-pyridyl)-1-butanoneO=CCCC(=O)C1=CN=CC=C11455.6Standard non polar33892256
4-Oxo-1-(3-pyridyl)-1-butanoneO=CCCC(=O)C1=CN=CC=C11494.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Oxo-1-(3-pyridyl)-1-butanone,1TMS,isomer #1C[Si](C)(C)OC=CCC(=O)C1=CC=CN=C11714.5Semi standard non polar33892256
4-Oxo-1-(3-pyridyl)-1-butanone,1TMS,isomer #1C[Si](C)(C)OC=CCC(=O)C1=CC=CN=C11592.4Standard non polar33892256
4-Oxo-1-(3-pyridyl)-1-butanone,1TMS,isomer #1C[Si](C)(C)OC=CCC(=O)C1=CC=CN=C12112.4Standard polar33892256
4-Oxo-1-(3-pyridyl)-1-butanone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC(=O)C1=CC=CN=C11938.8Semi standard non polar33892256
4-Oxo-1-(3-pyridyl)-1-butanone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC(=O)C1=CC=CN=C11843.9Standard non polar33892256
4-Oxo-1-(3-pyridyl)-1-butanone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=CCC(=O)C1=CC=CN=C12257.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-6db4d13b001b67ec702d2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 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 - 4-Oxo-1-(3-pyridyl)-1-butanone 10V, Positive-QTOFsplash10-03di-0900000000-597923f3561708a211aa2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 20V, Positive-QTOFsplash10-0a4i-3900000000-067bad5efe6d2fb211882017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 40V, Positive-QTOFsplash10-0a4i-9400000000-59d1e8616da4d3a13ea92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 10V, Negative-QTOFsplash10-03di-0900000000-ba657ad5989d6e5caf9b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 20V, Negative-QTOFsplash10-03di-2900000000-19e771baa87b19fc7a292017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 40V, Negative-QTOFsplash10-002f-9100000000-154292d95fa32591e1a32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 10V, Negative-QTOFsplash10-03k9-1900000000-b4010c54513094a9262a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 20V, Negative-QTOFsplash10-002f-9000000000-88f10c3cad998aa32d102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 40V, Negative-QTOFsplash10-004l-9200000000-da002ad28554d2765c5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 10V, Positive-QTOFsplash10-03k9-0900000000-eb49a59758aa84384ac32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 20V, Positive-QTOFsplash10-01qc-3900000000-e5c6b4f1981f61c504132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Oxo-1-(3-pyridyl)-1-butanone 40V, Positive-QTOFsplash10-0059-9400000000-3e6a15a9f2c7a14c4a802021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19567
BioCyc IDCPD-14100
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound115084
PDB IDNot Available
ChEBI ID66879
Food Biomarker OntologyNot Available
VMH IDM01025
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available