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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:59 UTC

Update Date

2023-02-21 17:26:44 UTC

HMDB ID

HMDB0038835

Secondary Accession Numbers

HMDB38835

Metabolite Identification

Common Name

(E)-1-Cinnamoylpyrrolidine

Description

(E)-1-Cinnamoylpyrrolidine belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid (E)-1-Cinnamoylpyrrolidine has been detected, but not quantified in, beverages. This could make (e)-1-cinnamoylpyrrolidine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1-Cinnamoylpyrrolidine.

Structure

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

HMDB0038835
     RDKit          3D
(E)-1-Cinnamoylpyrrolidine
 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0388    0.0249    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.1638   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    0.1660   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.0937   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.0159   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -0.7908   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.8882    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -0.1917    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.6067    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.6891    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.3275   -0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.3489    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.3133    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.6072   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4971   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.2413   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.0972   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -1.3513   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -1.5145   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -0.2559    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    1.1498    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.4012    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.2408    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.3735    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -1.2141    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    0.4228    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -1.5631   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -0.5071   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.3639   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    1.4548   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10  5  1  0
 15 11  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
M  END


  Mrv0541 05061310412D          

 15 16  0  0  0  0            999 V2000
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    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
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    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
    1.4289    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038835

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(\C=C/C1=CC=CC=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8-

> <INCHI_KEY>
JSIGICUAXLIURX-HJWRWDBZSA-N

> <FORMULA>
C13H15NO

> <MOLECULAR_WEIGHT>
201.2643

> <EXACT_MASS>
201.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.633019456069626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.182293244333333

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6378623793012814

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
62.2165

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038835
     RDKit          3D
(E)-1-Cinnamoylpyrrolidine
 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0388    0.0249    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.1638   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    0.1660   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.0937   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.0159   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -0.7908   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.8882    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -0.1917    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.6067    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.6891    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.3275   -0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.3489    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.3133    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.6072   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4971   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.2413   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.0972   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -1.3513   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -1.5145   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -0.2559    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    1.1498    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.4012    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.2408    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.3735    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -1.2141    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    0.4228    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -1.5631   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -0.5071   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.3639   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    1.4548   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10  5  1  0
 15 11  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  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       5.335  14.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  15.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  13.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897   6.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.437   6.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  14.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  12.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.421   7.875   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.913   7.875   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  13.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667   8.780   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0       4.001  11.090   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5   10                                                       
CONECT    5    4   11                                                       
CONECT    6    2   12                                                       
CONECT    7    3   12                                                       
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10    4   14                                                       
CONECT   11    5   14                                                       
CONECT   12    6    7    8                                                  
CONECT   13    9   14   15                                                  
CONECT   14   10   11   13                                                  
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0038835
HETATM    1  O1  UNL     1       0.039   0.025   0.981  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.522   0.164  -0.159  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.251   0.166  -1.345  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.516   0.094  -1.441  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.454   0.016  -0.380  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.595  -0.791  -0.635  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.653  -0.888   0.217  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.673  -0.192   1.398  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.594   0.607   1.694  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.520   0.689   0.799  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.952   0.328  -0.214  1.00  0.00           N  
HETATM   12  C10 UNL     1       2.876   0.349   0.916  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.142  -0.313   0.371  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.829  -0.607  -1.079  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.795   0.497  -1.361  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.353   0.241  -2.305  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.917   0.097  -2.502  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.578  -1.351  -1.585  1.00  0.00           H  
HETATM   19  H4  UNL     1      -5.499  -1.514  -0.019  1.00  0.00           H  
HETATM   20  H5  UNL     1      -5.514  -0.256   2.100  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.610   1.150   2.616  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.781   1.401   1.100  1.00  0.00           H  
HETATM   23  H8  UNL     1       2.492  -0.241   1.766  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.097   1.373   1.237  1.00  0.00           H  
HETATM   25  H10 UNL     1       4.407  -1.214   0.941  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.971   0.423   0.389  1.00  0.00           H  
HETATM   27  H12 UNL     1       3.291  -1.563  -1.214  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.707  -0.507  -1.738  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.331   0.364  -2.334  1.00  0.00           H  
HETATM   30  H15 UNL     1       3.348   1.455  -1.257  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6    6   10
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   22
CONECT   11   12   15
CONECT   12   13   23   24
CONECT   13   14   25   26
CONECT   14   15   27   28
CONECT   15   29   30
END

HMDB0038835
     RDKit          3D
(E)-1-Cinnamoylpyrrolidine
 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0388    0.0249    0.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.1638   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    0.1660   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    0.0937   -1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.0159   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -0.7908   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6534   -0.8882    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -0.1917    1.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    0.6067    1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.6891    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    0.3275   -0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    0.3489    0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.3133    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.6072   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    0.4971   -1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.2413   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.0972   -2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -1.3513   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4986   -1.5145   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -0.2559    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    1.1498    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    1.4012    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -0.2408    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.3735    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066   -1.2141    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715    0.4228    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913   -1.5631   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067   -0.5071   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.3639   -2.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    1.4548   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 10  5  1  0
 15 11  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 12 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₅NO

Average Molecular Weight

201.2643

Monoisotopic Molecular Weight

201.115364107

IUPAC Name

(2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one

Traditional Name

(2Z)-3-phenyl-1-(pyrrolidin-1-yl)prop-2-en-1-one

CAS Registry Number

52438-21-8

SMILES

O=C(\C=C/C1=CC=CC=C1)N1CCCC1

InChI Identifier

InChI=1S/C13H15NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8-

InChI Key

JSIGICUAXLIURX-HJWRWDBZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Not Available

Direct Parent

Cinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid or derivatives
N-acylpyrrolidine
Styrene
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038835)
Cytoplasm (HMDB: HMDB0038835)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038835)

Source

Exogenous

Food

Food (HMDB: HMDB0038835)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0038835)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038835)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	101 - 103 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	408.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.18	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.22 m³·mol⁻¹	ChemAxon
Polarizability	22.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.587	31661259
DarkChem	[M-H]-	145.283	31661259
DeepCCS	[M+H]+	147.804	30932474
DeepCCS	[M-H]-	145.409	30932474
DeepCCS	[M-2H]-	179.414	30932474
DeepCCS	[M+Na]+	153.946	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	141.7	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	151.1	32859911
AllCCS	[M-H]-	150.8	32859911
AllCCS	[M+Na-2H]-	151.1	32859911
AllCCS	[M+HCOO]-	151.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-Cinnamoylpyrrolidine	O=C(\C=C/C1=CC=CC=C1)N1CCCC1	2744.5	Standard polar	33892256
(E)-1-Cinnamoylpyrrolidine	O=C(\C=C/C1=CC=CC=C1)N1CCCC1	1961.2	Standard non polar	33892256
(E)-1-Cinnamoylpyrrolidine	O=C(\C=C/C1=CC=CC=C1)N1CCCC1	2117.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-Cinnamoylpyrrolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fn9-9810000000-20403e1237b3392ab958	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-Cinnamoylpyrrolidine 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 - (E)-1-Cinnamoylpyrrolidine 10V, Positive-QTOF	splash10-0udi-3290000000-604a6618bebc4169b5c9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 20V, Positive-QTOF	splash10-0uk9-8940000000-3b6a8831cb01d50318f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 40V, Positive-QTOF	splash10-0fdo-9400000000-88807ea8fd42feb43cfe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 10V, Negative-QTOF	splash10-0udi-0090000000-458bbd09492c18c019ed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 20V, Negative-QTOF	splash10-0uk9-9560000000-ee86a2a723ded2306a43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 40V, Negative-QTOF	splash10-0fk9-9200000000-d20bfc1be06a0b624550	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 10V, Negative-QTOF	splash10-0udi-0970000000-0f0768acb459a70cf6f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 20V, Negative-QTOF	splash10-0udi-4940000000-14ac83aac3ded202bc1c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 40V, Negative-QTOF	splash10-0fbc-9500000000-6b54cdf337dbd4c463f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 10V, Positive-QTOF	splash10-0ue9-0590000000-c12a29d59f58b9ce5468	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 20V, Positive-QTOF	splash10-0ue9-4940000000-68755330d0b12aece28c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-Cinnamoylpyrrolidine 40V, Positive-QTOF	splash10-0udi-3900000000-88b1198aad2babcd1c95	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018270

KNApSAcK ID

Not Available

Chemspider ID

1549879

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2056198

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1871861

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 (E)-1-Cinnamoylpyrrolidine (HMDB0038835)

MOL for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

3D MOL for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

3D SDF for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

3D-SDF for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

PDB for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

3D PDB for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

SMILES for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

INCHI for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

Structure for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

3D Structure for HMDB0038835 ((E)-1-Cinnamoylpyrrolidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra