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Showing metabocard for 3-Acetylpyridine (HMDB0033131)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:54 UTC
Update Date2023-02-21 17:23:07 UTC
HMDB IDHMDB0033131
Secondary Accession Numbers
  • HMDB33131
Metabolite Identification
Common Name3-Acetylpyridine
Description3-Acetylpyridine 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. 3-Acetylpyridine is a sweet, dry, and hawthorn tasting compound. Based on a literature review very few articles have been published on 3-Acetylpyridine.
Structure
Data?1677000187
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033131 (3-Acetylpyridine)


  Mrv1652304272018232D          

  9  9  0  0  0  0            999 V2000
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033131 (3-Acetylpyridine)

HMDB0033131
     RDKit          3D
3-Acetylpyridine
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4785   -0.8334    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.2677    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    1.3615    0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.1662    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    1.2395    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    1.1253    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.0526   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.0724   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -1.0105   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.3958    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.4684   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -1.5611   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    2.1761    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    2.0142    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -0.0996   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.8567   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
M  END
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3D SDF for HMDB0033131 (3-Acetylpyridine)


  Mrv1652304272018232D          

  9  9  0  0  0  0            999 V2000
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033131

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3

> <INCHI_KEY>
WEGYGNROSJDEIW-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.38818818156957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyridin-3-yl)ethan-1-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3132209076666669

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.553818576873606

> <JCHEM_PKA_STRONGEST_BASIC>
3.822378444855342

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
34.303900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033131 (3-Acetylpyridine)

HMDB0033131
     RDKit          3D
3-Acetylpyridine
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4785   -0.8334    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.2677    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    1.3615    0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.1662    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394    1.2395    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922    1.1253    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.0526   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -1.0724   -0.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -1.0105   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -1.3958    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.4684   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -1.5611   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886    2.1761    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    2.0142    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7169   -0.0996   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492   -1.8567   -0.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0033131 (3-Acetylpyridine)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    7    9                                                  
CONECT    7    3    5    6                                                  
CONECT    8    4    5                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0033131 (3-Acetylpyridine)

COMPND    HMDB0033131
HETATM    1  C1  UNL     1       2.478  -0.833   0.256  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.525   0.268   0.479  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.975   1.361   0.895  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.094   0.166   0.246  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.739   1.240   0.476  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.092   1.125   0.250  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.647  -0.053  -0.208  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.816  -1.072  -0.421  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.490  -1.010  -0.216  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.601  -1.396   1.217  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.494  -0.468  -0.012  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.164  -1.561  -0.502  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.289   2.176   0.841  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.691   2.014   0.453  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.717  -0.100  -0.373  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.149  -1.857  -0.399  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9    9
CONECT    9   16
END
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SMILES for HMDB0033131 (3-Acetylpyridine)

CC(=O)C1=CN=CC=C1
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INCHI for HMDB0033131 (3-Acetylpyridine)

InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Pyridin-3-yl-ethanoneMeSH
1-(3-Pyridenyl)ethanoneHMDB
1-(3-Pyridinyl)-ethanoneHMDB
1-(3-Pyridinyl)ethanoneHMDB
1-(3-Pyridinyl)ethanone, 9ciHMDB
1-Pyridin-3-ylethanoneHMDB
3-AcetopyridineHMDB
3-Acetyl-pyridineHMDB
3-Pyridyl methyl ketoneHMDB
beta -AcetylpyridineHMDB
beta-AcetylpyridineHMDB
C7H7NOHMDB
FEMA 3424HMDB
Ketone, methyl 3-pyridylHMDB
Methyl 3-pyridyl ketoneHMDB
Methyl beta -pyridyl ketoneHMDB
Methyl pyridyl ketoneHMDB
MP Silica TLCHMDB
PYRIDINE,3-acetylHMDB
3-AcetylpyridineMeSH
Chemical FormulaC7H7NO
Average Molecular Weight121.1366
Monoisotopic Molecular Weight121.052763851
IUPAC Name1-(pyridin-3-yl)ethan-1-one
Traditional Name3-acetylpyridine
CAS Registry Number350-03-8
SMILES
CC(=O)C1=CN=CC=C1
InChI Identifier
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChI KeyWEGYGNROSJDEIW-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
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point13.5 °CNot Available
Boiling Point228.00 to 230.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility42670 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.43Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility147 g/LALOGPS
logP0.45ALOGPS
logP0.31ChemAxon
logS0.08ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)3.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.3 m³·mol⁻¹ChemAxon
Polarizability12.39 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+125.32631661259
DarkChem[M-H]-119.65331661259
DeepCCS[M+H]+125.25530932474
DeepCCS[M-H]-121.99230932474
DeepCCS[M-2H]-158.92830932474
DeepCCS[M+Na]+134.08830932474
AllCCS[M+H]+123.332859911
AllCCS[M+H-H2O]+118.432859911
AllCCS[M+NH4]+127.932859911
AllCCS[M+Na]+129.232859911
AllCCS[M-H]-123.132859911
AllCCS[M+Na-2H]-125.232859911
AllCCS[M+HCOO]-127.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-AcetylpyridineCC(=O)C1=CN=CC=C11805.7Standard polar33892256
3-AcetylpyridineCC(=O)C1=CN=CC=C11062.8Standard non polar33892256
3-AcetylpyridineCC(=O)C1=CN=CC=C11109.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pkc-9600000000-df5d8042490bd3f644a12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetylpyridine 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 - 3-Acetylpyridine 10V, Positive-QTOFsplash10-00di-0900000000-1c01003ae76a9001d0e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 20V, Positive-QTOFsplash10-00di-2900000000-9a277652d37a9de4ee012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 40V, Positive-QTOFsplash10-0udi-9400000000-f885609eeda51ccb3f362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-62499f33f4497856efa52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 20V, Negative-QTOFsplash10-00di-3900000000-90a6130557aaa07452ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 40V, Negative-QTOFsplash10-004i-9000000000-53243e78c498d89df7b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 10V, Positive-QTOFsplash10-00dl-9700000000-8bb174156fc0980cef3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 20V, Positive-QTOFsplash10-0006-9000000000-8c012136c073bcee0a702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 40V, Positive-QTOFsplash10-004i-9000000000-8163b483004d382d118c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 10V, Negative-QTOFsplash10-00fr-6900000000-7e6168d2404ba05754c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 20V, Negative-QTOFsplash10-004i-9200000000-801fa2364794501bc17e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetylpyridine 40V, Negative-QTOFsplash10-0ufr-9000000000-525a18e21aee0999299a2021-09-22Wishart 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 Locations
  • Cytoplasm
  • Extracellular
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 IDFDB011132
KNApSAcK IDNot Available
Chemspider ID13856009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Acetylpyridine
METLIN IDNot Available
PubChem Compound9589
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012241
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.. .