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Showing metabocard for 3-Ethylpyridine (HMDB0029734)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:18 UTC
Update Date2023-02-21 17:19:10 UTC
HMDB IDHMDB0029734
Secondary Accession Numbers
  • HMDB29734
Metabolite Identification
Common Name3-Ethylpyridine
Description3-Ethylpyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 3-Ethylpyridine is a caramel, citrus, and earthy tasting compound. 3-Ethylpyridine has been detected, but not quantified in, several different foods, such as green tea, corns (Zea mays), herbal tea, fishes, and alcoholic beverages. This could make 3-ethylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethylpyridine.
Structure
Data?1676999950
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029734 (3-Ethylpyridine)

  Mrv1652304272018152D          

  8  8  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   -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
   -0.4125   -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
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for HMDB0029734 (3-Ethylpyridine)

HMDB0029734
     RDKit          3D
3-Ethylpyridine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2536    0.4401    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.4462   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.3003   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.6498   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.7353   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -0.1125    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -1.0159    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.1469    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    1.3457   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -0.1114    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.7275    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.1572   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -1.4803   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    1.3287   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    1.4802   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.0222    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.9145    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0029734 (3-Ethylpyridine)

  Mrv1652304272018152D          

  8  8  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   -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
   -0.4125   -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
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029734

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3

> <INCHI_KEY>
MFEIKQPHQINPRI-UHFFFAOYSA-N

> <FORMULA>
C7H9N

> <MOLECULAR_WEIGHT>
107.1531

> <EXACT_MASS>
107.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.22751652102379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethylpyridine

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.7135634433333333

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.5733978663534165

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
33.5433

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029734 (3-Ethylpyridine)

HMDB0029734
     RDKit          3D
3-Ethylpyridine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.2536    0.4401    0.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -0.4462   -0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171   -0.3003   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.6498   -0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    0.7353   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -0.1125    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8534   -1.0159    0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5424   -1.1469    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    1.3457   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365   -0.1114    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    0.7275    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.1572   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -1.4803   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    1.3287   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    1.4802   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.0222    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654   -1.9145    1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0029734 (3-Ethylpyridine)

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  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   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       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   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
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    2    4    6                                                  
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0029734 (3-Ethylpyridine)

COMPND    HMDB0029734
HETATM    1  C1  UNL     1      -2.254   0.440   0.440  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.465  -0.446  -0.498  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.017  -0.300  -0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.746   0.650  -0.837  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.080   0.735  -0.522  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.641  -0.113   0.407  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.853  -1.016   0.990  1.00  0.00           N  
HETATM    8  C7  UNL     1       0.542  -1.147   0.723  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.609   1.346  -0.085  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.137  -0.111   0.868  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.641   0.727   1.324  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.627  -0.157  -1.568  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.807  -1.480  -0.335  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.320   1.329  -1.575  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.732   1.480  -1.002  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.706  -0.022   0.639  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.065  -1.915   1.237  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8
CONECT    8   17
END
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SMILES for HMDB0029734 (3-Ethylpyridine)

CCC1=CN=CC=C1
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INCHI for HMDB0029734 (3-Ethylpyridine)

InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Ethyl-pyridineChEMBL, HMDB
5-EthylpyridineHMDB
beta-EthylpyridineHMDB
beta-LutidineHMDB
FEMA 3394HMDB
Chemical FormulaC7H9N
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
IUPAC Name3-ethylpyridine
Traditional Name3-ethylpyridine
CAS Registry Number536-78-7
SMILES
CCC1=CN=CC=C1
InChI Identifier
InChI=1S/C7H9N/c1-2-7-4-3-5-8-6-7/h3-6H,2H2,1H3
InChI KeyMFEIKQPHQINPRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-76.9 °CNot Available
Boiling Point166.00 °C. @ 762.00 mm HgThe Good Scents Company Information System
Water Solubility370 mg/mL at 196 °CNot Available
LogP1.66Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB000930
KNApSAcK IDNot Available
Chemspider ID21105905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10823
PDB IDNot Available
ChEBI ID127904
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023141
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.. .