Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:27:43 UTC

Update Date

2021-09-26 22:51:57 UTC

HMDB ID

HMDB0244295

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine

Description

1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine, also known as PCA 10, belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. Based on a literature review very few articles have been published on 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-acetyl-2-(3-pyrrolidino-1-propynyl)piperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244295
     RDKit          3D
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.2055    2.6524    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    1.5576    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.8170    1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    0.2163    0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -0.7838    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.6653   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2547   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.6407   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.1684   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.1774   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.4617    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.7848    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.8466    0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.4679   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.4029   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.4042    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.2429    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    2.3291   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.9244    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    3.5433   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.4054    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.3571    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -1.0269   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -2.4522   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -3.3430   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -2.3018   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.1323    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -1.8398   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.4484   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.7717    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.0742    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.2007    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.6706   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -1.4068   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.1905   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -0.2881    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    1.0440   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    1.0089    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    2.3135    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  4  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END


  Mrv1652309102123272D          

 17 18  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244295

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)N1CCCCC1C#CCN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3

> <INCHI_KEY>
DSPDJPFEBQTXDO-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O

> <MOLECULAR_WEIGHT>
234.343

> <EXACT_MASS>
234.173213336

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.62833048002013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]piperidin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.2254829886666667

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.02925586677664

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
70.19500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]piperidin-1-yl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244295
     RDKit          3D
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.2055    2.6524    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    1.5576    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.8170    1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    0.2163    0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -0.7838    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.6653   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2547   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.6407   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.1684   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.1774   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.4617    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.7848    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.8466    0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.4679   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.4029   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.4042    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.2429    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    2.3291   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.9244    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    3.5433   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.4054    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.3571    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -1.0269   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -2.4522   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -3.3430   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -2.3018   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.1323    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -1.8398   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.4484   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.7717    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.0742    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.2007    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.6706   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -1.4068   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.1905   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -0.2881    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    1.0440   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    1.0089    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    2.3135    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  4  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -3.850   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       7.914  -4.755   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.438  -6.220   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.898  -6.220   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.423  -4.755   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0244295
HETATM    1  C1  UNL     1      -2.205   2.652   0.170  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.122   1.558   0.606  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.126   1.817   1.349  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.917   0.216   0.218  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.853  -0.784   0.688  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.279  -1.665  -0.464  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.115  -2.255  -1.191  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.802  -1.641  -0.893  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.800  -0.168  -0.633  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.501   0.177  -0.015  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.569   0.462   0.469  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.873   0.785   1.047  1.00  0.00           C  
HETATM   13  N2  UNL     1       2.921   0.847   0.041  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.186  -0.468  -0.511  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.634  -0.403  -0.948  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.253   0.404   0.187  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.139   1.243   0.736  1.00  0.00           C  
HETATM   18  H1  UNL     1      -1.525   2.329  -0.618  1.00  0.00           H  
HETATM   19  H2  UNL     1      -1.601   2.924   1.067  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.780   3.543  -0.177  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.320  -1.405   1.416  1.00  0.00           H  
HETATM   22  H5  UNL     1      -4.740  -0.357   1.155  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.905  -1.027  -1.150  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.942  -2.452  -0.051  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.051  -3.343  -0.890  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.304  -2.302  -2.297  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.348  -2.132   0.011  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.063  -1.840  -1.710  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.870   0.448  -1.554  1.00  0.00           H  
HETATM   30  H13 UNL     1       1.772   1.772   1.532  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.198   0.074   1.818  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.118  -1.201   0.311  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.509  -0.671  -1.359  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.082  -1.407  -1.027  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.744   0.191  -1.878  1.00  0.00           H  
HETATM   36  H19 UNL     1       5.689  -0.288   0.947  1.00  0.00           H  
HETATM   37  H20 UNL     1       6.083   1.044  -0.159  1.00  0.00           H  
HETATM   38  H21 UNL     1       4.062   1.009   1.821  1.00  0.00           H  
HETATM   39  H22 UNL     1       4.339   2.313   0.654  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5    9
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29
CONECT   10   11   11   11
CONECT   11   12
CONECT   12   13   30   31
CONECT   13   14   17
CONECT   14   15   32   33
CONECT   15   16   34   35
CONECT   16   17   36   37
CONECT   17   38   39
END

HMDB0244295
     RDKit          3D
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine
 39 40  0  0  0  0  0  0  0  0999 V2000
   -2.2055    2.6524    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221    1.5576    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.8170    1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    0.2163    0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -0.7838    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791   -1.6653   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -2.2547   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.6407   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.1684   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    0.1774   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5688    0.4617    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.7848    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    0.8466    0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.4679   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.4029   -0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.4042    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387    1.2429    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    2.3291   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    2.9244    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    3.5433   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -1.4054    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399   -0.3571    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -1.0269   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -2.4522   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -3.3430   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040   -2.3018   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -2.1323    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634   -1.8398   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8699    0.4484   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    1.7717    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    0.0742    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -1.2007    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.6706   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -1.4068   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.1905   -1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -0.2881    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    1.0440   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    1.0089    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    2.3135    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  4  1  0
 17 13  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PCA 10	HMDB
PCA-10	HMDB
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine	MeSH

Chemical Formula

C₁₄H₂₂N₂O

Average Molecular Weight

234.343

Monoisotopic Molecular Weight

234.173213336

IUPAC Name

1-{2-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]piperidin-1-yl}ethan-1-one

Traditional Name

1-{2-[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]piperidin-1-yl}ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCCCC1C#CCN1CCCC1

InChI Identifier

InChI=1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3

InChI Key

DSPDJPFEBQTXDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylpiperidines. N-acylpiperidines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

N-acylpiperidines

Direct Parent

N-acylpiperidines

Alternative Parents

Substituents

N-acyl-piperidine
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Acetamide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	2.05	ALOGPS
logP	1.23	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.2 m³·mol⁻¹	ChemAxon
Polarizability	27.63 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
DeepCCS	[M+H]+	153.727	30932474
DeepCCS	[M-H]-	151.37	30932474
DeepCCS	[M-2H]-	186.13	30932474
DeepCCS	[M+Na]+	160.73	30932474
AllCCS	[M+H]+	155.0	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	158.6	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	162.2	32859911
AllCCS	[M+Na-2H]-	162.5	32859911
AllCCS	[M+HCOO]-	163.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.2842 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.24 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	681.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	228.6 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	289.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	710.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	641.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	67.0 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	931.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	172.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	805.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	534.7 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	177.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine	CC(=O)N1CCCCC1C#CCN1CCCC1	2686.3	Standard polar	33892256
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine	CC(=O)N1CCCCC1C#CCN1CCCC1	1915.9	Standard non polar	33892256
1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine	CC(=O)N1CCCCC1C#CCN1CCCC1	1998.8	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 - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9840000000-9ad62ba056fdd10600c8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine 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 - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine 10V, Positive-QTOF	splash10-000i-0190000000-65efc38167974f3fbf11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine 20V, Positive-QTOF	splash10-00s9-3890000000-6968d5448d23789c5daf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine 40V, Positive-QTOF	splash10-00e9-5900000000-3ccb509c870a6baba9e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine 10V, Negative-QTOF	splash10-001i-0290000000-a476c78691daa4a55821	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine 20V, Negative-QTOF	splash10-001i-2590000000-963fd3d728a3410b2219	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine 40V, Negative-QTOF	splash10-0a5d-8910000000-3de7244ca1fadd3c04ef	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

129658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

147030

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine (HMDB0244295)

MOL for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D MOL for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D SDF for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D-SDF for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

PDB for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D PDB for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

SMILES for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

INCHI for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

Structure for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

3D Structure for HMDB0244295 (1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra