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Showing metabocard for 2-Ethylpyridine (HMDB0245123)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:13:33 UTC
Update Date2021-09-26 22:53:23 UTC
HMDB IDHMDB0245123
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Ethylpyridine
Description2-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. 2-Ethylpyridine is a grassy and green tasting compound. 2-Ethylpyridine has been detected, but not quantified in, several different foods, such as green tea, asparagus (Asparagus officinalis), herbal tea, teas (Camellia sinensis), and red tea. This could make 2-ethylpyridine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethylpyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethylpyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethylpyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245123 (2-Ethylpyridine)

  Mrv1652304272018122D          

  8  8  0  0  0  0            999 V2000
   -0.4125    2.1435    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
   -0.4125   -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 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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245123 (2-Ethylpyridine)

HMDB0245123
     RDKit          3D
2-Ethylpyridine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.3634    0.3752   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.2257    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.0298    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.0150   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.8959   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.2381   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2077    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.0632    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.1037   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -0.4573   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.8301   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.3182    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.2425    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -1.9213   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.6743   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.3844   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    2.0925    0.8840 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
  7 17  1  0
M  END
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3D SDF for HMDB0245123 (2-Ethylpyridine)

  Mrv1652304272018122D          

  8  8  0  0  0  0            999 V2000
   -0.4125    2.1435    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
   -0.4125   -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 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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245123

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC=N1

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

> <INCHI_KEY>
NRGGMCIBEHEAIL-UHFFFAOYSA-N

> <FORMULA>
C7H9N

> <MOLECULAR_WEIGHT>
107.1531

> <EXACT_MASS>
107.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.32102034799409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylpyridine

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.5874794049999996

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.63595424201268

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
33.1195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245123 (2-Ethylpyridine)

HMDB0245123
     RDKit          3D
2-Ethylpyridine
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.3634    0.3752   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.2257    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -0.0298    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -1.0150   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -0.8959   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    0.2381   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2077    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.0632    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.1037   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -0.4573   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    0.8301   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026   -1.3182    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.2425    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -1.9213   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -1.6743   -1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.3844   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3759    2.0925    0.8840 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
  7 17  1  0
M  END
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PDB for HMDB0245123 (2-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      -0.770   4.001   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      -0.770  -1.334   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      -1.540   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    2    5    8                                                  
CONECT    8    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245123 (2-Ethylpyridine)

COMPND    HMDB0245123
HETATM    1  C1  UNL     1      -2.363   0.375  -0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.608  -0.226   0.692  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.162  -0.030   0.419  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.504  -1.015  -0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.857  -0.896  -0.566  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.518   0.238  -0.136  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.814   1.208   0.561  1.00  0.00           C  
HETATM    8  N1  UNL     1       0.513   1.063   0.823  1.00  0.00           N  
HETATM    9  H1  UNL     1      -1.754   1.104  -1.043  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.670  -0.457  -1.170  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.284   0.830  -0.075  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.803  -1.318   0.769  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.877   0.243   1.658  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.011  -1.921  -0.623  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.379  -1.674  -1.114  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.571   0.384  -0.333  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.376   2.093   0.884  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   17
END
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SMILES for HMDB0245123 (2-Ethylpyridine)

CCC1=CC=CC=N1
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INCHI for HMDB0245123 (2-Ethylpyridine)

InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
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Synonyms
ValueSource
2-Ethyl-pyridineChEMBL
Chemical FormulaC7H9N
Average Molecular Weight107.1531
Monoisotopic Molecular Weight107.073499293
IUPAC Name2-ethylpyridine
Traditional Name2-ethylpyridine
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC=N1
InChI Identifier
InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
InChI KeyNRGGMCIBEHEAIL-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 locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004395
KNApSAcK IDNot Available
Chemspider ID7242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]