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Showing metabocard for 2-Methyl-6-ethylpyridine (HMDB0302389)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:25:02 UTC
Update Date2021-09-23 17:25:02 UTC
HMDB IDHMDB0302389
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Methyl-6-ethylpyridine
Description2-methyl-6-ethylpyridine is a member of the class of compounds known as methylpyridines. Methylpyridines are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group. 2-methyl-6-ethylpyridine is soluble (in water) and a very strong basic compound (based on its pKa). 2-methyl-6-ethylpyridine can be found in tea, which makes 2-methyl-6-ethylpyridine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302389 (2-Methyl-6-ethylpyridine)


  Mrv1652304272018122D          

  9  9  0  0  0  0            999 V2000
   -0.4125    2.1434    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    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0302389 (2-Methyl-6-ethylpyridine)

HMDB0302389
     RDKit          3D
2-Methyl-6-ethylpyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0273    0.0011   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -0.9322   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.1821   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    1.1987   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    1.7970    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.0642    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.3083    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -1.1759    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.8906   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5706   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.7459   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.4790    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -1.6416    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -1.5310   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.7411   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    2.8659    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    1.5382    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -0.5770    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -1.9952   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -1.6265    1.1970 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  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0302389 (2-Methyl-6-ethylpyridine)


  Mrv1652304272018122D          

  9  9  0  0  0  0            999 V2000
   -0.4125    2.1434    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    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   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    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  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302389

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3

> <INCHI_KEY>
SFSXNVBMAODLGN-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.482476335184069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-6-methylpyridine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.7188495739999998

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.366341387835099

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
37.711

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridine, 2-ethyl-6-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302389 (2-Methyl-6-ethylpyridine)

HMDB0302389
     RDKit          3D
2-Methyl-6-ethylpyridine
 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0273    0.0011   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -0.9322   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.1821   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    1.1987   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614    1.7970    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.0642    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.3083    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -1.1759    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.8906   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5706   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.7459   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.4790    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -1.6416    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -1.5310   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.7411   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816    2.8659    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    1.5382    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -0.5770    0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -1.9952   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -1.6265    1.1970 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  1  0
  7  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0302389 (2-Methyl-6-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   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   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  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    2    5    9                                                  
CONECT    8    3    6    9                                                  
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302389 (2-Methyl-6-ethylpyridine)

COMPND    HMDB0302389
HETATM    1  C1  UNL     1       3.027   0.001  -0.459  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.829  -0.932  -0.376  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.577  -0.182  -0.180  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.567   1.199  -0.090  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.661   1.797   0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.840   1.064   0.185  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.767  -0.308   0.089  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.981  -1.176   0.177  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.572  -0.891  -0.090  1.00  0.00           N  
HETATM   10  H1  UNL     1       3.945  -0.571  -0.698  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.903   0.746  -1.259  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.111   0.479   0.556  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.927  -1.642   0.464  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.760  -1.531  -1.306  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.499   1.741  -0.165  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.682   2.866   0.164  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.804   1.538   0.330  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.900  -0.577   0.063  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.933  -1.995  -0.571  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.006  -1.627   1.197  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4    9
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    9    9
CONECT    8   18   19   20
END
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SMILES for HMDB0302389 (2-Methyl-6-ethylpyridine)

CCC1=CC=CC(C)=N1
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INCHI for HMDB0302389 (2-Methyl-6-ethylpyridine)

InChI=1S/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H11N
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
IUPAC Name2-ethyl-6-methylpyridine
Traditional Namepyridine, 2-ethyl-6-methyl-
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC(C)=N1
InChI Identifier
InChI=1S/C8H11N/c1-3-8-6-4-5-7(2)9-8/h4-6H,3H2,1-2H3
InChI KeySFSXNVBMAODLGN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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
PropertyValueSource
logP2.3ALOGPS
logP1.72ChemAxon
logS-0.54ALOGPS
pKa (Strongest Basic)6.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.71 m³·mol⁻¹ChemAxon
Polarizability14.48 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
AllCCS[M+H]+121.7732859911
AllCCS[M+H-H2O]+116.7732859911
AllCCS[M+Na]+127.79132859911
AllCCS[M+NH4]+126.44132859911
AllCCS[M-H]-127.14732859911
AllCCS[M+Na-2H]-129.22732859911
AllCCS[M+HCOO]-131.56832859911
DeepCCS[M+H]+126.430932474
DeepCCS[M-H]-122.96130932474
DeepCCS[M-2H]-159.98330932474
DeepCCS[M+Na]+135.05130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 10V, Positive-QTOFsplash10-00di-0900000000-b43761255f34b8ee097c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 20V, Positive-QTOFsplash10-00di-2900000000-3080c82f820987c018762016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 40V, Positive-QTOFsplash10-0kdi-9200000000-5e522a2fe1e92e303ea62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-bcfcdff43f2193859f532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 20V, Negative-QTOFsplash10-00di-0900000000-71211106356456cdef852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 40V, Negative-QTOFsplash10-0ufu-9300000000-71d2eaed2ff8a1fdf7092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 10V, Positive-QTOFsplash10-00di-3900000000-86d9f65a9f54a7f1c8b62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 20V, Positive-QTOFsplash10-006x-9300000000-75fc74f630a87f11b7bd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 40V, Positive-QTOFsplash10-0f6x-9000000000-0e6788ce94c405be5ea42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 10V, Negative-QTOFsplash10-00di-0900000000-300e5678301fe5e998c42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 20V, Negative-QTOFsplash10-006x-9600000000-60dac6b873e6e0c83b762021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-6-ethylpyridine 40V, Negative-QTOFsplash10-0006-9000000000-2044c6d40b50a12834582021-10-21Wishart 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 IDFDB004397
KNApSAcK IDNot Available
Chemspider ID13649
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 ReferencesNot Available