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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:57:37 UTC

Update Date

2021-09-26 23:04:35 UTC

HMDB ID

HMDB0252174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fasoracetam

Description

Fasoracetam belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review a small amount of articles have been published on Fasoracetam. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fasoracetam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fasoracetam 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

HMDB0252174
     RDKit          3D
Fasoracetam
 30 31  0  0  0  0  0  0  0  0999 V2000
   -5.0452    0.4572   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    0.2869   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -0.1407    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.4421    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.0022   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    0.6866   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    1.5720   -1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    0.3536   -0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -0.6603    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.4588    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.5062    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.1649   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    1.0524   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.4705   -1.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    0.2408    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.2491    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.0511    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.5527    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.0880   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.3955    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.1360    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -2.0369    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -2.1003    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.2068    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -1.1259    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.6123   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.7584   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.9672    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    1.3895   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    0.8596   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14  2  1  0
 13  8  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

  Mrv1652309112111572D          

 14 15  0  0  0  0            999 V2000
    1.5356    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252174

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(C1CCC(=O)N1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)

> <INCHI_KEY>
GOWRRBABHQUJMX-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.25

> <EXACT_MASS>
196.121177763

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.56771899467829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(piperidine-1-carbonyl)pyrrolidin-2-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.3988940530000002

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.30080263134607

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.648059787757278

> <JCHEM_PKA_STRONGEST_BASIC>
-2.160825322325331

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
51.845400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fasoracetam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252174
     RDKit          3D
Fasoracetam
 30 31  0  0  0  0  0  0  0  0999 V2000
   -5.0452    0.4572   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    0.2869   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -0.1407    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.4421    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.0022   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    0.6866   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    1.5720   -1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    0.3536   -0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -0.6603    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.4588    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.5062    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.1649   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    1.0524   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.4705   -1.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    0.2408    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.2491    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.0511    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.5527    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.0880   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.3955    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.1360    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -2.0369    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -2.1003    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.2068    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -1.1259    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.6123   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.7584   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.9672    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    1.3895   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    0.8596   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14  2  1  0
 13  8  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.867  10.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.867   8.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.533   8.125   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.199   8.895   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.199  10.435   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.533  11.205   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.134   8.125   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.468   8.895   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.134   6.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.111   5.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.364   4.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.904   4.215   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.810   2.969   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.380   5.680   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0252174
HETATM    1  O1  UNL     1      -5.045   0.457  -1.343  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.921   0.287  -0.830  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.640  -0.141   0.560  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.229   0.442   0.743  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.611  -0.002  -0.579  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.337   0.687  -0.878  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.288   1.572  -1.792  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.822   0.354  -0.142  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.741  -0.660   0.888  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.023  -1.459   0.994  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.223  -0.506   1.015  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.263   0.165  -0.326  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.048   1.052  -0.460  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.678   0.470  -1.482  1.00  0.00           N  
HETATM   15  H1  UNL     1      -4.341   0.241   1.300  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.502  -1.249   0.592  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.738   0.051   1.624  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.281   1.553   0.690  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.532  -1.088  -0.677  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.068  -1.396   0.712  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.626  -0.136   1.858  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.058  -2.037   1.939  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.155  -2.100   0.104  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.069   0.207   1.854  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.126  -1.126   1.137  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.233  -0.612  -1.099  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.169   0.758  -0.451  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.133   1.967   0.164  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.987   1.389  -1.513  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.467   0.860  -2.423  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   14   19
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10   20   21
CONECT   10   11   22   23
CONECT   11   12   24   25
CONECT   12   13   26   27
CONECT   13   28   29
CONECT   14   30
END

HMDB0252174
     RDKit          3D
Fasoracetam
 30 31  0  0  0  0  0  0  0  0999 V2000
   -5.0452    0.4572   -1.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9207    0.2869   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -0.1407    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    0.4421    0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.0022   -0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    0.6866   -0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    1.5720   -1.7916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217    0.3536   -0.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -0.6603    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0234   -1.4588    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.5062    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629    0.1649   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    1.0524   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777    0.4705   -1.4818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    0.2408    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -1.2491    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    0.0511    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.5527    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -1.0880   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -1.3955    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6263   -0.1360    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -2.0369    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549   -2.1003    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.2068    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -1.1259    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -0.6123   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690    0.7584   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    1.9672    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9866    1.3895   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669    0.8596   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14  2  1  0
 13  8  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆N₂O₂

Average Molecular Weight

196.25

Monoisotopic Molecular Weight

196.121177763

IUPAC Name

5-(piperidine-1-carbonyl)pyrrolidin-2-one

Traditional Name

fasoracetam

CAS Registry Number

Not Available

SMILES

O=C(C1CCC(=O)N1)N1CCCCC1

InChI Identifier

InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)

InChI Key

GOWRRBABHQUJMX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
N-acyl-piperidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Piperidine
Pyrrolidone
2-pyrrolidone
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
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 (HMDB: HMDB0252174)

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	0.27	ALOGPS
logP	-0.4	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.85 m³·mol⁻¹	ChemAxon
Polarizability	20.57 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.706	30932474
DeepCCS	[M-H]-	144.348	30932474
DeepCCS	[M-2H]-	179.242	30932474
DeepCCS	[M+Na]+	153.829	30932474
AllCCS	[M+H]+	144.6	32859911
AllCCS	[M+H-H2O]+	140.5	32859911
AllCCS	[M+NH4]+	148.4	32859911
AllCCS	[M+Na]+	149.5	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	147.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fasoracetam	O=C(C1CCC(=O)N1)N1CCCCC1	2613.8	Standard polar	33892256
Fasoracetam	O=C(C1CCC(=O)N1)N1CCCCC1	1776.9	Standard non polar	33892256
Fasoracetam	O=C(C1CCC(=O)N1)N1CCCCC1	2084.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fasoracetam,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC1C(=O)N1CCCCC1	1845.3	Semi standard non polar	33892256
Fasoracetam,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC1C(=O)N1CCCCC1	1821.5	Standard non polar	33892256
Fasoracetam,1TMS,isomer #1	C[Si](C)(C)N1C(=O)CCC1C(=O)N1CCCCC1	2454.6	Standard polar	33892256
Fasoracetam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N1CCCCC1	2074.3	Semi standard non polar	33892256
Fasoracetam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N1CCCCC1	2053.6	Standard non polar	33892256
Fasoracetam,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N1CCCCC1	2626.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fasoracetam GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9200000000-a36d773077a5bb081f38	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fasoracetam 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 - Fasoracetam 10V, Positive-QTOF	splash10-0002-2900000000-442444dda9973cef69ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasoracetam 20V, Positive-QTOF	splash10-001i-9300000000-41545d3358e4698bf7d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasoracetam 40V, Positive-QTOF	splash10-00lr-9200000000-8b42b4fecad7e5fa1729	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasoracetam 10V, Negative-QTOF	splash10-0002-0900000000-21cfbdec76e5a4bb7b09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasoracetam 20V, Negative-QTOF	splash10-0002-6900000000-cd2e5e14760b81c89f49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fasoracetam 40V, Negative-QTOF	splash10-001l-9200000000-da92424084628d793f6a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

2305439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fasoracetam

METLIN ID

Not Available

PubChem Compound

3042287

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 Fasoracetam (HMDB0252174)

MOL for HMDB0252174 (Fasoracetam)

3D MOL for HMDB0252174 (Fasoracetam)

3D SDF for HMDB0252174 (Fasoracetam)

3D-SDF for HMDB0252174 (Fasoracetam)

PDB for HMDB0252174 (Fasoracetam)

3D PDB for HMDB0252174 (Fasoracetam)

SMILES for HMDB0252174 (Fasoracetam)

INCHI for HMDB0252174 (Fasoracetam)

Structure for HMDB0252174 (Fasoracetam)

3D Structure for HMDB0252174 (Fasoracetam)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra