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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:11:11 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039656

Secondary Accession Numbers

HMDB39656

Metabolite Identification

Common Name

5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one

Description

5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 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 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0039656
     RDKit          3D
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.5708    3.3909   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    2.3213   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.1572   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.7551    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    0.1108   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.3401    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -0.8865    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.7327   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.1470   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.0861   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    0.9829    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.5780    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.8660    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.4013   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -1.2672   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    2.8825    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    2.2212   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.8329    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.2877    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.3212    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.0628   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.2261    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.1163    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.3363    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -2.4657   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.7927   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.5244   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.9971    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11  2  1  0
  9  5  1  0
 15 10  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
M  END


  Mrv0541 05061311182D          

 15 17  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039656

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CC(C2=C1NCCC2)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c14-10-7-9(11-4-2-6-15-11)8-3-1-5-13-12(8)10/h2,4,6,9,13H,1,3,5,7H2

> <INCHI_KEY>
ORZSZFCROJSVII-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.2371

> <EXACT_MASS>
203.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.591670195672755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-2-yl)-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9357039273333339

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.279886932193918

> <JCHEM_PKA_STRONGEST_BASIC>
2.827390966289954

> <JCHEM_POLAR_SURFACE_AREA>
42.24

> <JCHEM_REFRACTIVITY>
57.4021

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-2-yl)-1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039656
     RDKit          3D
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.5708    3.3909   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    2.3213   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.1572   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.7551    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    0.1108   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.3401    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -0.8865    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.7327   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.1470   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.0861   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    0.9829    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.5780    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.8660    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.4013   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -1.2672   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    2.8825    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    2.2212   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.8329    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.2877    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.3212    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.0628   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.2261    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.1163    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.3363    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -2.4657   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.7927   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.5244   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.9971    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11  2  1  0
  9  5  1  0
 15 10  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
M  END

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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.382   5.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.382   3.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.846   5.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.752   4.726   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    8                                                       
CONECT    4    2   11                                                       
CONECT    5    1   13                                                       
CONECT    6    2   15                                                       
CONECT    7    9   10                                                       
CONECT    8    3    9   12                                                  
CONECT    9    7    8   11                                                  
CONECT   10    7   12   14                                                  
CONECT   11    4    9   15                                                  
CONECT   12    8   10   13                                                  
CONECT   13    5   12                                                       
CONECT   14   10                                                            
CONECT   15    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

COMPND    HMDB0039656
HETATM    1  O1  UNL     1      -1.571   3.391  -0.111  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.957   2.321  -0.061  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.519   2.157  -0.130  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.688   0.755   0.419  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.934   0.111  -0.037  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.928  -0.340   0.812  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.945  -0.886   0.042  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.500  -0.733  -1.266  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.327  -0.147  -1.243  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.532   0.086  -0.036  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.516   0.983   0.074  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.879   0.578   0.290  1.00  0.00           N  
HETATM   13  C10 UNL     1      -3.109  -0.866   0.294  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.303  -1.401  -0.897  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.856  -1.267  -0.546  1.00  0.00           C  
HETATM   16  H1  UNL     1       1.061   2.882   0.502  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.802   2.221  -1.200  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.647   0.833   1.521  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.935  -0.288   1.890  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.856  -1.321   0.412  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.074  -1.063  -2.122  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.656   1.226   0.435  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.174  -1.116   0.214  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.622  -1.336   1.199  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.546  -2.466  -1.046  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.608  -0.793  -1.762  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.260  -1.524  -1.449  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.629  -1.997   0.261  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4   16   17
CONECT    4    5   10   18
CONECT    5    6    6    9
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT   10   11   11   15
CONECT   11   12
CONECT   12   13   22
CONECT   13   14   23   24
CONECT   14   15   25   26
CONECT   15   27   28
END

HMDB0039656
     RDKit          3D
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
 28 30  0  0  0  0  0  0  0  0999 V2000
   -1.5708    3.3909   -0.1108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    2.3213   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    2.1572   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    0.7551    0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345    0.1108   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.3401    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -0.8865    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -0.7327   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -0.1470   -1.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    0.0861   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    0.9829    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.5780    0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.8660    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.4013   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557   -1.2672   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615    2.8825    0.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    2.2212   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.8329    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347   -0.2877    1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564   -1.3212    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -1.0628   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    1.2261    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.1163    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.3363    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -2.4657   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.7927   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.5244   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.9971    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 11  2  1  0
  9  5  1  0
 15 10  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 14 25  1  0
 14 26  1  0
 15 27  1  0
 15 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-1-pyrindin-7-one	HMDB

Chemical Formula

C₁₂H₁₃NO₂

Average Molecular Weight

203.2371

Monoisotopic Molecular Weight

203.094628665

IUPAC Name

5-(furan-2-yl)-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one

Traditional Name

5-(furan-2-yl)-1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one

CAS Registry Number

118355-71-8

SMILES

O=C1CC(C2=C1NCCC2)C1=CC=CO1

InChI Identifier

InChI=1S/C12H13NO2/c14-10-7-9(11-4-2-6-15-11)8-3-1-5-13-12(8)10/h2,4,6,9,13H,1,3,5,7H2

InChI Key

ORZSZFCROJSVII-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Tetrahydropyridines

Alternative Parents

Substituents

Tetrahydropyridine
Furan
Heteroaromatic compound
Ketone
Secondary aliphatic amine
Enamine
Secondary amine
Azacycle
Oxacycle
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039656)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0039656)

Exogenous

Food

Food (HMDB: HMDB0039656)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039656)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039656)

Nutrient

Nutrient (HMDB: HMDB0039656)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039656)

Emulsifier (HMDB: HMDB0039656)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.52 g/L	ALOGPS
logP	1.37	ALOGPS
logP	0.94	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	19.28	ChemAxon
pKa (Strongest Basic)	2.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.24 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.4 m³·mol⁻¹	ChemAxon
Polarizability	21.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.156	31661259
DarkChem	[M-H]-	145.093	31661259
DeepCCS	[M+H]+	146.158	30932474
DeepCCS	[M-H]-	143.8	30932474
DeepCCS	[M-2H]-	178.549	30932474
DeepCCS	[M+Na]+	153.547	30932474
AllCCS	[M+H]+	145.9	32859911
AllCCS	[M+H-H2O]+	141.5	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	150.1	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one	O=C1CC(C2=C1NCCC2)C1=CC=CO1	2987.6	Standard polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one	O=C1CC(C2=C1NCCC2)C1=CC=CO1	1742.6	Standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one	O=C1CC(C2=C1NCCC2)C1=CC=CO1	1844.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1NCCC2	2041.8	Semi standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1NCCC2	1954.5	Standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TMS,isomer #2	C[Si](C)(C)N1CCCC2=C1C(=O)CC2C1=CC=CO1	2030.0	Semi standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TMS,isomer #2	C[Si](C)(C)N1CCCC2=C1C(=O)CC2C1=CC=CO1	1938.9	Standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1N([Si](C)(C)C)CCC2	2122.8	Semi standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1N([Si](C)(C)C)CCC2	2051.4	Standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1NCCC2	2262.4	Semi standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1NCCC2	2167.0	Standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCC2=C1C(=O)CC2C1=CC=CO1	2256.4	Semi standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCC2=C1C(=O)CC2C1=CC=CO1	2161.7	Standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1N([Si](C)(C)C(C)(C)C)CCC2	2549.2	Semi standard non polar	33892256
5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C2=CC=CO2)C2=C1N([Si](C)(C)C(C)(C)C)CCC2	2440.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-01z9-5900000000-30b711123ba5c38f230b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 10V, Negative-QTOF	splash10-0udi-0090000000-b61005cc7e7e7caf78bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 20V, Negative-QTOF	splash10-0udi-0390000000-ff9c168fa1d92cacab26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 40V, Negative-QTOF	splash10-00g0-5900000000-dda40563c768b6add7ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 10V, Negative-QTOF	splash10-0udi-0090000000-341f1e0a28e483a04bd3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 20V, Negative-QTOF	splash10-0ue9-7790000000-f6f77a757310f9795125	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 40V, Negative-QTOF	splash10-001l-7900000000-41068a25261da9db1abe	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 10V, Positive-QTOF	splash10-0udi-0290000000-bb11c1af8d07c57b2c60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 20V, Positive-QTOF	splash10-0udi-2950000000-7e7df344e00ea41089ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 40V, Positive-QTOF	splash10-0f89-9100000000-2e37ffccd1482a1ac587	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 10V, Positive-QTOF	splash10-0udi-0390000000-c1679bd9dbab519af025	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 20V, Positive-QTOF	splash10-0udi-2190000000-3d1cb6c897685162d562	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one 40V, Positive-QTOF	splash10-001i-5900000000-939ed48665a3eabc5d23	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019285

KNApSAcK ID

Not Available

Chemspider ID

35014848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85576667

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one (HMDB0039656)

MOL for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

3D MOL for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

3D SDF for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

3D-SDF for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

PDB for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

3D PDB for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

SMILES for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

INCHI for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

Structure for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

3D Structure for HMDB0039656 (5-(2-Furanyl)-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra