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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-21 06:15:15 UTC
Update Date2022-03-07 03:17:54 UTC
HMDB IDHMDB0062404
Secondary Accession Numbers
  • HMDB62404
Metabolite Identification
Common Name4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone
Description4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 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-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone is considered to be slightly soluble (in water) and relatively neutral
Structure
Data?1563866307
SynonymsNot Available
Chemical FormulaC10H13N3O3
Average Molecular Weight223.232
Monoisotopic Molecular Weight223.095691291
IUPAC Name4-hydroxy-4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
Traditional Name4-hydroxy-4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
CAS Registry NumberNot Available
SMILES
CN(N=O)C(O)CCC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C10H13N3O3/c1-13(12-16)10(15)5-4-9(14)8-3-2-6-11-7-8/h2-3,6-7,10,15H,4-5H2,1H3
InChI KeyUIPLZNGNFRQXQE-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
  • Organic n-nitroso compound
  • Organic nitroso compound
  • Azacycle
  • Organoheterocyclic compound
  • Alkanolamine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.96 g/lALOGPS
LogP-0.18ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.18ALOGPS
logP-0.014ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)12.97ChemAxon
pKa (Strongest Basic)3.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area82.86 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity58.39 m³·mol⁻¹ChemAxon
Polarizability21.93 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]+152.71931661259
DarkChem[M-H]-149.52231661259
DeepCCS[M+H]+147.62630932474
DeepCCS[M-H]-145.2330932474
DeepCCS[M-2H]-179.09630932474
DeepCCS[M+Na]+153.74930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanoneCN(N=O)C(O)CCC(=O)C1=CN=CC=C12583.8Standard polar33892256
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanoneCN(N=O)C(O)CCC(=O)C1=CN=CC=C11979.2Standard non polar33892256
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanoneCN(N=O)C(O)CCC(=O)C1=CN=CC=C12070.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone,1TMS,isomer #1CN(N=O)C(CCC(=O)C1=CC=CN=C1)O[Si](C)(C)C2007.9Semi standard non polar33892256
4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone,1TBDMS,isomer #1CN(N=O)C(CCC(=O)C1=CC=CN=C1)O[Si](C)(C)C(C)(C)C2259.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-7900000000-093b7bc10c4d8c0aebb32017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (1 TMS) - 70eV, Positivesplash10-052r-7980000000-7fa70f64020e505b9ead2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-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-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOFsplash10-08mi-1980000000-25d1451343ca40cdbd022017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOFsplash10-03di-9500000000-7932b31ed96a70618bff2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOFsplash10-0a4i-8900000000-03882da46a287200ccee2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOFsplash10-00di-1090000000-2b00275ba7868ade498d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOFsplash10-0zi0-9170000000-3ccedc617c8d57a1246f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOFsplash10-056r-9100000000-2202cc91ee3d2ab3b4612017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Positive-QTOFsplash10-03k9-6790000000-73b138b3ce9d71d9a3f72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Positive-QTOFsplash10-03ed-2900000000-b9b1f36d0e6fe7abc3e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Positive-QTOFsplash10-053u-9700000000-e9d5db995f0b3c2b9f482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 10V, Negative-QTOFsplash10-0uk9-1390000000-129a0ec15a12856e8d9f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 20V, Negative-QTOFsplash10-0a6u-9200000000-f75e75119ca21e2f3d3f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone 40V, Negative-QTOFsplash10-0a6u-9100000000-f85cec5d2a7d73768e292021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDC19566
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53297439
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM00992
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available