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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:12:15 UTC

Update Date

2023-02-21 17:27:05 UTC

HMDB ID

HMDB0039676

Secondary Accession Numbers

HMDB39676

Metabolite Identification

Common Name

5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one

Description

5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one.

Structure

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

HMDB0039676
     RDKit          3D
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.4716   -1.2389    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.2080   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.9479    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.9174   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.3215   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.5141   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2261   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -0.7118   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.2147   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -0.4699    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -0.6402    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.5266    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.2483    2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -2.2547   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.0747    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.1870    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.2134   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.6648   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.4192    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.9835   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    2.9099   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.4846   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.1988   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.8120   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.8897   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.7283   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.3895    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.4003    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.0292    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -1.7276    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12  3  1  0
 11  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HMDB0039676
     RDKit          3D
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.4716   -1.2389    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.2080   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.9479    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.9174   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.3215   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.5141   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2261   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -0.7118   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.2147   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -0.4699    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -0.6402    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.5266    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.2483    2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -2.2547   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.0747    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.1870    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.2134   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.6648   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.4192    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.9835   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    2.9099   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.4846   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.1988   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.8120   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.8897   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.7283   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.3895    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.4003    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.0292    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -1.7276    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12  3  1  0
 11  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 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       6.269   8.642   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.895   7.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.450  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.990  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.450   5.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.974   4.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.974   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.466   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.990   5.990   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.220   3.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.466   4.525   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.220   2.080   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       7.930   4.049   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    2    5   11                                                  
CONECT   10    6   11   12                                                  
CONECT   11    9   10   13                                                  
CONECT   12    7    8   10                                                  
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0039676
HETATM    1  C1  UNL     1      -3.472  -1.239   0.127  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.803  -0.208  -0.747  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.256   0.948   0.062  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.612   1.917  -0.900  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.280   1.321  -1.127  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.087   0.514  -0.139  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.280  -0.226  -0.003  1.00  0.00           N  
HETATM    8  C7  UNL     1       2.149  -0.712  -1.034  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.498  -0.215  -0.495  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.348  -0.470   0.970  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.858  -0.640   1.241  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.034   0.527   0.832  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.004   0.248   2.053  1.00  0.00           O  
HETATM   14  H1  UNL     1      -3.237  -2.255  -0.304  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.554  -1.075   0.126  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.031  -1.187   1.122  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.508   0.213  -1.498  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.944  -0.665  -1.284  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.007   1.419   0.710  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.157   1.983  -1.862  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.448   2.910  -0.434  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.386   1.485  -1.993  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.898  -0.199  -1.991  1.00  0.00           H  
HETATM   24  H11 UNL     1       2.157  -1.812  -1.132  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.523   0.890  -0.651  1.00  0.00           H  
HETATM   26  H13 UNL     1       4.334  -0.728  -0.967  1.00  0.00           H  
HETATM   27  H14 UNL     1       3.890  -1.390   1.244  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.741   0.400   1.570  1.00  0.00           H  
HETATM   29  H16 UNL     1       1.528  -0.029   2.105  1.00  0.00           H  
HETATM   30  H17 UNL     1       1.671  -1.728   1.455  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   12   19
CONECT    4    5   20   21
CONECT    5    6    6   22
CONECT    6    7   12
CONECT    7    8   11
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   29   30
CONECT   12   13   13
END

HMDB0039676
     RDKit          3D
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one
 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.4716   -1.2389    0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.2080   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.9479    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.9174   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802    1.3215   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    0.5141   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -0.2261   -0.0034 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -0.7118   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983   -0.2147   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -0.4699    0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -0.6402    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    0.5266    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    0.2483    2.0532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374   -2.2547   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.0747    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -1.1870    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5077    0.2134   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9442   -0.6648   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    1.4192    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    1.9835   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    2.9099   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    1.4846   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.1988   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -1.8120   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.8897   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.7283   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -1.3895    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    0.4003    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -0.0292    2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707   -1.7276    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12  3  1  0
 11  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₇NO

Average Molecular Weight

179.2588

Monoisotopic Molecular Weight

179.131014171

IUPAC Name

5-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

Traditional Name

5-ethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

CAS Registry Number

97826-60-3

SMILES

CCC1CC=C(N2CCCC2)C1=O

InChI Identifier

InChI=1S/C11H17NO/c1-2-9-5-6-10(11(9)13)12-7-3-4-8-12/h6,9H,2-5,7-8H2,1H3

InChI Key

IDLBOFBAMNDNFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Not Available

Direct Parent

Pyrrolidines

Alternative Parents

Substituents

Pyrrolidine
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Azacycle
Enamine
Carbonyl group
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039676)
Cytoplasm (HMDB: HMDB0039676)

Source

Exogenous

Exogenous (HMDB: HMDB0039676)

Food

Food (HMDB: HMDB0039676)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039676)

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	4057 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	44.6 g/L	ALOGPS
logP	2.38	ALOGPS
logP	2.09	ChemAxon
logS	-0.6	ALOGPS
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.15 m³·mol⁻¹	ChemAxon
Polarizability	21.11 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]+	143.592	31661259
DarkChem	[M-H]-	139.363	31661259
DeepCCS	[M+H]+	142.231	30932474
DeepCCS	[M-H]-	138.404	30932474
DeepCCS	[M-2H]-	175.51	30932474
DeepCCS	[M+Na]+	151.174	30932474
AllCCS	[M+H]+	140.8	32859911
AllCCS	[M+H-H2O]+	136.5	32859911
AllCCS	[M+NH4]+	144.7	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	145.5	32859911
AllCCS	[M+HCOO]-	146.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.42 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9279 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	48.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1315.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	261.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	137.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	88.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	326.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	410.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	197.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	777.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	280.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1136.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	276.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	147.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one	CCC1CC=C(N2CCCC2)C1=O	2011.7	Standard polar	33892256
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one	CCC1CC=C(N2CCCC2)C1=O	1551.1	Standard non polar	33892256
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one	CCC1CC=C(N2CCCC2)C1=O	1534.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C(N2CCCC2)=CC1	1803.2	Semi standard non polar	33892256
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TMS,isomer #1	CCC1=C(O[Si](C)(C)C)C(N2CCCC2)=CC1	1604.1	Standard non polar	33892256
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)C(N2CCCC2)=CC1	2008.6	Semi standard non polar	33892256
5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one,1TBDMS,isomer #1	CCC1=C(O[Si](C)(C)C(C)(C)C)C(N2CCCC2)=CC1	1805.2	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-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-4900000000-e323c787211f934e4610	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-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-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-001i-0900000000-75886a66cb1f65c6875c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-06si-4900000000-2b3d16f9cb034b7914e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-06dl-9100000000-73423c5bd5845a8d2022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-004i-0900000000-b6538f2e91d08335cef0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-004i-5900000000-74bb54e3dcb3e6dd12db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-00di-9300000000-27023f42da505e8a8ead	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Positive-QTOF	splash10-001i-0900000000-ee3c932df1f47146ea14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Positive-QTOF	splash10-001i-2900000000-762cfa78632d786927c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Positive-QTOF	splash10-006x-9200000000-ec81e1b43d2a4d3c33f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 10V, Negative-QTOF	splash10-004i-0900000000-a85792a2b9cc968eb44b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 20V, Negative-QTOF	splash10-004i-0900000000-00baead3f9b33d553519	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one 40V, Negative-QTOF	splash10-01bc-9700000000-c8718a7b8c1dd3768ef3	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB019305

KNApSAcK ID

Not Available

Chemspider ID

13245852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18185987

PDB ID

Not Available

ChEBI ID

173506

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1879291

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-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one (HMDB0039676)

MOL for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

3D MOL for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

3D SDF for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

3D-SDF for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

PDB for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

3D PDB for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

SMILES for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

INCHI for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

Structure for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

3D Structure for HMDB0039676 (5-Ethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra