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Showing metabocard for Pivagabine (HMDB0246575)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:35:32 UTC
Update Date2021-09-26 22:55:45 UTC
HMDB IDHMDB0246575
Secondary Accession NumbersNone
Metabolite Identification
Common NamePivagabine
Description4-[(1-hydroxy-2,2-dimethylpropylidene)amino]butanoic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 4-[(1-hydroxy-2,2-dimethylpropylidene)amino]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pivagabine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pivagabine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246575 (Pivagabine)


  Mrv1572004221605082D          

 13 12  0  0  0  0            999 V2000
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  4  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246575 (Pivagabine)

HMDB0246575
     RDKit          3D
Pivagabine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0667    0.7320   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    0.0956    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.6185    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.2346    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.9341   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -1.9886   -1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -1.0319   -0.9791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.2732   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.9999   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.0248   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.3493    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.5565    1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.6688    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.5880   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.0270   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    1.1996   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.2932    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.0822    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -1.3031    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    2.0532    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.6640   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    1.0509    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -2.8962   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.5921   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.0440    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.3245   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.8641   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.5857   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    0.9142   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    2.4528    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END
Download

3D SDF for HMDB0246575 (Pivagabine)


  Mrv1572004221605082D          

 13 12  0  0  0  0            999 V2000
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  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
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  4  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246575

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C(O)=NCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

> <INCHI_KEY>
SRPNQDXRVRCTNK-UHFFFAOYSA-N

> <FORMULA>
C9H17NO3

> <MOLECULAR_WEIGHT>
187.239

> <EXACT_MASS>
187.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.661024640516555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1-hydroxy-2,2-dimethylpropylidene)amino]butanoic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.5887975043521687

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.876966893522115

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.132412199869538

> <JCHEM_PKA_STRONGEST_BASIC>
6.603530295478267

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
49.12570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pivagabine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246575 (Pivagabine)

HMDB0246575
     RDKit          3D
Pivagabine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.0667    0.7320   -0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    0.0956    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.6185    1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    1.2346    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2645   -0.9341   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715   -1.9886   -1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496   -1.0319   -0.9791 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.2732   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -0.9999   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.0248   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    0.3493    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.5565    1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    1.6688    1.2530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300    1.5880   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5178   -0.0270   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    1.1996   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0474   -1.2932    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.0822    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527   -1.3031    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    2.0532    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.6640   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6856    1.0509    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -2.8962   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    0.5921   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051    0.0440    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -1.3245   -1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.8641   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -0.5857   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4838    0.9142   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    2.4528    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
M  END
Download

PDB for HMDB0246575 (Pivagabine)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       9.542   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.438   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.541   0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.875  -1.540   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   11   12                                                  
CONECT    8    9   10   13                                                  
CONECT    9    1    2    3    8                                             
CONECT   10    6    8                                                       
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0246575 (Pivagabine)

COMPND    HMDB0246575
HETATM    1  C1  UNL     1      -3.067   0.732  -0.852  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.962   0.096   0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.734  -0.619   1.147  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.180   1.235   0.565  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.264  -0.934  -0.716  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.072  -1.989  -1.216  1.00  0.00           O  
HETATM    7  N1  UNL     1      -0.050  -1.032  -0.979  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.096  -0.273  -0.712  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.407  -1.000  -0.966  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.549  -0.025  -0.611  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.423   0.349   0.829  1.00  0.00           C  
HETATM   12  O2  UNL     1       3.364  -0.556   1.716  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.364   1.669   1.253  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.630   1.588  -1.419  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.518  -0.027  -1.502  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.782   1.200  -0.133  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.047  -1.293   1.720  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.301   0.082   1.773  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.453  -1.303   0.620  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.932   2.053   0.793  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.530   1.664  -0.186  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.686   1.051   1.541  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.819  -2.896  -0.822  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.124   0.592  -1.430  1.00  0.00           H  
HETATM   25  H12 UNL     1       1.105   0.044   0.348  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.530  -1.325  -1.998  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.516  -1.864  -0.295  1.00  0.00           H  
HETATM   28  H15 UNL     1       4.487  -0.586  -0.760  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.484   0.914  -1.185  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.575   2.453   0.664  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4    5
CONECT    3   17   18   19
CONECT    4   20   21   22
CONECT    5    6    7    7
CONECT    6   23
CONECT    7    8
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   12   13
CONECT   13   30
END
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SMILES for HMDB0246575 (Pivagabine)

CC(C)(C)C(O)=NCCCC(O)=O
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INCHI for HMDB0246575 (Pivagabine)

InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
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Synonyms
ValueSource
4-[(1-Hydroxy-2,2-dimethylpropylidene)amino]butanoateGenerator
4-((2,2-Dimethyl-1-oxopropyl)amino)butanoic acidMeSH
TonergMeSH
N-Trimethylacetyl gabaMeSH
N-Trimethylacetyl-4-aminobutyric acidMeSH
PivagabinMeSH
Chemical FormulaC9H17NO3
Average Molecular Weight187.239
Monoisotopic Molecular Weight187.120843411
IUPAC Name4-[(1-hydroxy-2,2-dimethylpropylidene)amino]butanoic acid
Traditional Namepivagabine
CAS Registry NumberNot Available
SMILES
CC(C)(C)C(O)=NCCCC(O)=O
InChI Identifier
InChI=1S/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)
InChI KeySRPNQDXRVRCTNK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGamma amino acids and derivatives
Alternative Parents
Substituents
  • Gamma amino acid or derivatives
  • Branched fatty acid
  • Fatty acyl
  • Fatty acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
PropertyValueSource
logP0.93ALOGPS
logP0.59ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)4.13ChemAxon
pKa (Strongest Basic)6.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.89 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.13 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.24830932474
DeepCCS[M-H]-140.42130932474
DeepCCS[M-2H]-177.59130932474
DeepCCS[M+Na]+153.1330932474
AllCCS[M+H]+143.032859911
AllCCS[M+H-H2O]+139.432859911
AllCCS[M+NH4]+146.332859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-143.932859911
AllCCS[M+Na-2H]-145.532859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PivagabineCC(C)(C)C(O)=NCCCC(O)=O2396.1Standard polar33892256
PivagabineCC(C)(C)C(O)=NCCCC(O)=O1345.9Standard non polar33892256
PivagabineCC(C)(C)C(O)=NCCCC(O)=O1521.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-9200000000-7adba9c9f424dd4d99a92021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pivagabine GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 10V, Positive-QTOFsplash10-0079-1900000000-8df5fcb2e2a876aa01ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 20V, Positive-QTOFsplash10-0a4u-9600000000-e22a397a866cd482596c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 40V, Positive-QTOFsplash10-0006-9000000000-2a1d1f911ef3e1b813152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 10V, Negative-QTOFsplash10-000i-0900000000-8288b075d9a25f10b8302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 20V, Negative-QTOFsplash10-0f7c-2900000000-19775476d823b3b77f8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 40V, Negative-QTOFsplash10-0f6x-9300000000-9bf14859d83008328deb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 10V, Positive-QTOFsplash10-0a4r-7900000000-562e60328c00d66325922021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 20V, Positive-QTOFsplash10-0a4i-9100000000-3909faf965488037e1ff2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 40V, Positive-QTOFsplash10-052f-9000000000-3cbe14fa19ad425891452021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 10V, Negative-QTOFsplash10-014i-0900000000-17cf60efa9739e22c9372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 20V, Negative-QTOFsplash10-0udi-4900000000-bb5a2a05725c3460e63f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pivagabine 40V, Negative-QTOFsplash10-001i-9000000000-e2f639cc2a92533ee9902021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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. 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 ]