Np mrd loader

Showing NP-Card for 5-Ethyl-2-methylpyridine (NP0045451)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 19:20:11 UTC
Updated at2022-03-17 19:20:11 UTC
NP-MRD IDNP0045451
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Ethyl-2-methylpyridine
Description5-Ethyl-2-methylpyridine, also known as 5-ethyl-a-picoline or aldehydecollidine, 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. 5-Ethyl-2-methylpyridine is a very strong basic compound (based on its pKa). 5-Ethyl-2-methylpyridine is a strong, earthy, and nutty tasting compound. Outside of the human body, 5-Ethyl-2-methylpyridine has been detected, but not quantified in, several different foods, such as alcoholic beverages, cocoa and cocoa products, peppermints, pulses, and tea. 5-Ethyl-2-methylpyridine is found in Camellia sinensis, Mentha piperita and Phaseolus vulgaris. This could make 5-ethyl-2-methylpyridine a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045451 (5-Ethyl-2-methylpyridine)


  Mrv0541 02241220132D          

  9  9  0  0  0  0            999 V2000
   -0.7015    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0045451 (5-Ethyl-2-methylpyridine)

     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.9515    0.2006    0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -0.4960   -0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.2314   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -1.0199    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.7261    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    0.3339   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502    0.5847   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    1.0908   -1.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    0.8292   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    0.9247    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -0.4913    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    0.8130    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -1.5980   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494   -0.2727   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -1.8531    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1305   -1.3905    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.5281    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.2441   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    1.5651   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    1.4531   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  9 20  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  5 16  1  0
  4 15  1  0
M  END
Download

3D SDF for NP0045451 (5-Ethyl-2-methylpyridine)


  Mrv0541 02241220132D          

  9  9  0  0  0  0            999 V2000
   -0.7015    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CN=C(C)C=C1

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

> <INCHI_KEY>
NTSLROIKFLNUIJ-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.450691984773806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2-methylpyridine

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.844933612333333

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.185194488483392

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
38.1348

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2-methylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0045451 (5-Ethyl-2-methylpyridine)

Download
PDB for NP0045451 (5-Ethyl-2-methylpyridine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.309   1.155   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.309  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.078  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.309  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.309   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.078   1.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.078   3.468   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.078  -2.697   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.309  -3.468   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

Download
3D PDB for NP0045451 (5-Ethyl-2-methylpyridine)
Download
SMILES for NP0045451 (5-Ethyl-2-methylpyridine)
CCC1=CN=C(C)C=C1
Download
INCHI for NP0045451 (5-Ethyl-2-methylpyridine)
InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
Download
View in JSmol
Synonyms
ValueSource
5-Ethyl-a-picolineHMDB
5-Ethyl-alpha-picolineHMDB
AldehydecollidineHMDB
FEMA 3546HMDB
2-Methyl-5-ethylpyridineMeSH
Chemical FormulaC8H11N
Average Mass121.1796 Da
Monoisotopic Mass121.08915 Da
IUPAC Name5-ethyl-2-methylpyridine
Traditional Name5-ethyl-2-methylpyridine
CAS Registry Number104-90-5
SMILES
CCC1=CN=C(C)C=C1
InChI Identifier
InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3
InChI KeyNTSLROIKFLNUIJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Camellia sinensisLOTUS Database
Mentha piperitaLOTUS Database
Mentha x piperitaFooDB
Phaseolus vulgarisLOTUS Database
Theobroma cacaoFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.19ALOGPS
logP1.84ChemAxon
logS-0.59ALOGPS
pKa (Strongest Basic)6.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.13 m³·mol⁻¹ChemAxon
Polarizability14.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029729  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000925  
KNApSAcK IDNot Available
Chemspider ID21105900  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7728  
PDB IDNot Available
ChEBI ID481701  
Good Scents IDNot Available
References
General ReferencesNot Available