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Showing metabocard for 2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine (HMDB0040015)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:33:53 UTC
Update Date2023-02-21 17:27:24 UTC
HMDB IDHMDB0040015
Secondary Accession Numbers
  • HMDB40015
Metabolite Identification
Common Name2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine
Description2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review very few articles have been published on 2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine.
Structure
Data?1677000444
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

  Mrv0541 05061311342D          

 12 13  0  0  0  0            999 V2000
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

HMDB0040015
     RDKit          3D
2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.2929   -0.6113    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    0.0569   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    1.3280   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    1.5653   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.4094   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.2114   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    1.1202   -0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.0227   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.4256   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -1.0326    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.0989    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.4147    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -1.2412   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    0.0768    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -1.3446    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.0140   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    2.4655   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    1.4307   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.5642    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -0.9282   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.4563   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -2.0723    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.4337    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -1.3808    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.8249   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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3D SDF for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

  Mrv0541 05061311342D          

 12 13  0  0  0  0            999 V2000
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040015

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(O1)C1=NCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6H,2-4,7H2,1H3

> <INCHI_KEY>
WARIRIKWLUUAPJ-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.998149502811692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(5-methylfuran-2-yl)-2,3,4,5-tetrahydropyridine

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.6986105096666666

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.496743078713291

> <JCHEM_POLAR_SURFACE_AREA>
25.5

> <JCHEM_REFRACTIVITY>
48.451499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methylfuran-2-yl)-3,4,5,6-tetrahydropyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

HMDB0040015
     RDKit          3D
2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine
 25 26  0  0  0  0  0  0  0  0999 V2000
    4.2929   -0.6113    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    0.0569   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    1.3280   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689    1.5653   -0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8615    0.4094   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.2114   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    1.1202   -0.4435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.0227   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -0.4256   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -1.0326    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -1.0989    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.4147    0.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -1.2412   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    0.0768    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1172   -1.3446    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    2.0140   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    2.4655   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    1.4307   -1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.5642    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -0.9282   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.4563   -0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -2.0723    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.4337    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -1.3808    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092   -1.8249   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  5 12  1  0
 12  2  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.342   2.854   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  10.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   8.780   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.088   5.565   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    3   11                                                       
CONECT    8    1    5   12                                                  
CONECT    9    4   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    7    9                                                       
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END
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3D PDB for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

COMPND    HMDB0040015
HETATM    1  C1  UNL     1       4.293  -0.611   0.232  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.991   0.057  -0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.836   1.328  -0.543  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.469   1.565  -0.634  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.862   0.409  -0.166  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.602   0.211  -0.081  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.410   1.120  -0.444  1.00  0.00           N  
HETATM    8  C7  UNL     1      -2.852   1.023  -0.399  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.307  -0.426  -0.293  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.525  -1.033   0.861  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.090  -1.099   0.449  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.797  -0.415   0.162  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.605  -1.241  -0.651  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.111   0.077   0.432  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.117  -1.345   1.067  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.628   2.014  -0.822  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.971   2.465  -0.994  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.278   1.431  -1.332  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.301   1.564   0.437  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.962  -0.928  -1.210  1.00  0.00           H  
HETATM   21  H9  UNL     1      -4.383  -0.456  -0.125  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.885  -2.072   1.012  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.678  -0.434   1.782  1.00  0.00           H  
HETATM   24  H12 UNL     1      -0.398  -1.381   1.273  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.009  -1.825  -0.384  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   12
CONECT    6    7    7   11
CONECT    7    8
CONECT    8    9   18   19
CONECT    9   10   20   21
CONECT   10   11   22   23
CONECT   11   24   25
END
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SMILES for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

CC1=CC=C(O1)C1=NCCCC1
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INCHI for HMDB0040015 (2,3,4,5-Tetrahydro-6-(5-methyl-2-furanyl)pyridine)

InChI=1S/C10H13NO/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6H,2-4,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(5-Methyl-2-furyl)-3,4,5,6-tetrahydropyridineHMDB
Chemical FormulaC10H13NO
Average Molecular Weight163.2163
Monoisotopic Molecular Weight163.099714043
IUPAC Name6-(5-methylfuran-2-yl)-2,3,4,5-tetrahydropyridine
Traditional Name2-(5-methylfuran-2-yl)-3,4,5,6-tetrahydropyridine
CAS Registry Number104704-35-0
SMILES
CC1=CC=C(O1)C1=NCCCC1
InChI Identifier
InChI=1S/C10H13NO/c1-8-5-6-10(12-8)9-4-2-3-7-11-9/h5-6H,2-4,7H2,1H3
InChI KeyWARIRIKWLUUAPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Furan
  • Heteroaromatic compound
  • Ketimine
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
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 Locations
  • Membrane
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 IDFDB019697
KNApSAcK IDNot Available
Chemspider ID30777395
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91748328
PDB IDNot Available
ChEBI ID173430
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .