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Showing metabocard for 2-(1-Pyrrolidinyl)-3-pentanone (HMDB0039834)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:22:24 UTC
Update Date2023-02-21 17:27:14 UTC
HMDB IDHMDB0039834
Secondary Accession Numbers
  • HMDB39834
Metabolite Identification
Common Name2-(1-Pyrrolidinyl)-3-pentanone
Description2-(1-Pyrrolidinyl)-3-pentanone belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine 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 2-(1-Pyrrolidinyl)-3-pentanone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

  Mrv0541 05061311262D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
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3D MOL for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

HMDB0039834
     RDKit          3D
2-(1-Pyrrolidinyl)-3-pentanone
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3206    1.6712   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.1798   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.1487   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.7434   -1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.5314    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -2.0182   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.0202   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.5676    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.8789    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.0175   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.7050   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.0297    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.6780    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    2.2489   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.2271    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.3096   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.3121    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -2.5761    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -2.3224    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -2.3430   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.4085    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -0.2598    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.9586    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    0.5523    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    0.6863   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -0.6975   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.6801   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -1.7671   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END
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3D SDF for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

  Mrv0541 05061311262D          

 11 11  0  0  0  0            999 V2000
    1.9967    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039834

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C(C)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3

> <INCHI_KEY>
URXJQXJRZXGXTQ-UHFFFAOYSA-N

> <FORMULA>
C9H17NO

> <MOLECULAR_WEIGHT>
155.2374

> <EXACT_MASS>
155.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.419794783624305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(pyrrolidin-1-yl)pentan-3-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.6728758526666672

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.851462805119336

> <JCHEM_PKA_STRONGEST_BASIC>
8.469161554480728

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
46.28560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(pyrrolidin-1-yl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

HMDB0039834
     RDKit          3D
2-(1-Pyrrolidinyl)-3-pentanone
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.3206    1.6712   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.1798   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    0.1487   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    0.7434   -1.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.5314    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021   -2.0182   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -0.0202   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.5676    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    0.8789    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.0175   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -0.7050   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.0297    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.6780    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    2.2489   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.2271    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   -0.3096   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514   -0.3121    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -2.5761    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -2.3224    0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -2.3430   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.4085    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866   -0.2598    1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572    1.9586    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    0.5523    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3254    0.6863   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -0.6975   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.6801   -2.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -1.7671   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
M  END
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PDB for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

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       3.727   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    3    8   11                                                  
CONECT   10    6    7    8                                                  
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

COMPND    HMDB0039834
HETATM    1  C1  UNL     1       3.321   1.671  -0.042  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.941   0.180  -0.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.533   0.149  -0.639  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.255   0.743  -1.694  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.450  -0.531   0.075  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.602  -2.018  -0.035  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.811  -0.020  -0.227  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.455   0.568   0.910  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.867   0.879   0.495  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.060   0.018  -0.732  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.754  -0.705  -0.991  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.654   2.030   0.791  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.374   1.678   0.281  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.081   2.249  -0.937  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.063  -0.227   0.836  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.643  -0.310  -0.901  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.651  -0.312   1.181  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.281  -2.576   0.339  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.423  -2.322   0.630  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.882  -2.343  -1.047  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.881   1.408   1.297  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.487  -0.260   1.680  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.957   1.959   0.311  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.580   0.552   1.250  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.325   0.686  -1.555  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.900  -0.698  -0.615  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.591  -0.680  -2.094  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.923  -1.767  -0.737  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4    5
CONECT    5    6    7   17
CONECT    6   18   19   20
CONECT    7    8   11
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28
END
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SMILES for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

CCC(=O)C(C)N1CCCC1
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INCHI for HMDB0039834 (2-(1-Pyrrolidinyl)-3-pentanone)

InChI=1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC9H17NO
Average Molecular Weight155.2374
Monoisotopic Molecular Weight155.131014171
IUPAC Name2-(pyrrolidin-1-yl)pentan-3-one
Traditional Name2-(pyrrolidin-1-yl)pentan-3-one
CAS Registry Number97073-16-0
SMILES
CCC(=O)C(C)N1CCCC1
InChI Identifier
InChI=1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3
InChI KeyURXJQXJRZXGXTQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassN-alkylpyrrolidines
Direct ParentN-alkylpyrrolidines
Alternative Parents
Substituents
  • N-alkylpyrrolidine
  • Alpha-aminoketone
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
  • Cytoplasm
  • Extracellular
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 IDFDB019487
KNApSAcK IDNot Available
Chemspider ID35014889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound64868866
PDB IDNot Available
ChEBI IDNot Available
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.. .