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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:20:07 UTC

Update Date

2023-02-21 17:17:54 UTC

HMDB ID

HMDB0013116

Secondary Accession Numbers

HMDB13116

Metabolite Identification

Common Name

Valproylglycine

Description

Valproylglycine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Valproylglycine.

Structure

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

HMDB0013116
     RDKit          3D
Valproylglycine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.8647   -2.9186    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.1128    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -0.6323    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.0979   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    1.5888   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    2.1885   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    3.6845   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.3534   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.8518   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.2410   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.6784   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.4691    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.0500    1.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.8248    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.4259    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.9985    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -3.9104    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.4319   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -2.3432   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -0.4862    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.3050    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -0.0752   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.0317   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    1.8096    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    2.0507   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.7770    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    4.1083    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    3.8978    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    4.1537   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    0.1744    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -0.2245   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -1.7771   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5530    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END

  Mrv0541 02251208172D          

 14 13  0  0  0  0            999 V2000
   10.5388  -11.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -12.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -12.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8243  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -14.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3953  -15.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388  -14.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -13.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -12.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3967  -14.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2533  -13.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678  -14.0734    0.0000 C   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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013116

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCC)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)

> <INCHI_KEY>
QBKXUUNBNHZZPK-UHFFFAOYSA-N

> <FORMULA>
C10H19NO3

> <MOLECULAR_WEIGHT>
201.2628

> <EXACT_MASS>
201.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.340579141619905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-propylpentanamido)acetic acid

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.6931678313333332

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.066206063417628

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3839024024178315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24291664998014262

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
53.052600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-propylpentanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013116
     RDKit          3D
Valproylglycine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.8647   -2.9186    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.1128    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -0.6323    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.0979   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    1.5888   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    2.1885   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    3.6845   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.3534   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.8518   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.2410   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.6784   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.4691    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.0500    1.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.8248    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.4259    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.9985    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -3.9104    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.4319   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -2.3432   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -0.4862    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.3050    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -0.0752   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.0317   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    1.8096    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    2.0507   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.7770    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    4.1083    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    3.8978    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    4.1537   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    0.1744    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -0.2245   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -1.7771   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5530    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      19.672 -21.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.672 -23.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.339 -23.960   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.339 -25.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.005 -26.270   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.005 -27.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.671 -28.581   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.672 -26.270   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      19.672 -27.811   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.673 -25.500   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      23.673 -23.960   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      25.007 -26.270   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      21.006 -25.500   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.340 -26.270   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8                                                            
CONECT   10   11   12   14                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   14    8                                                       
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0013116
HETATM    1  C1  UNL     1      -1.865  -2.919   1.239  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.318  -2.113   0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.285  -0.632   0.394  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.719   0.098  -0.803  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.658   1.589  -0.585  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.020   2.189  -0.322  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.810   3.685  -0.123  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.656  -0.353  -1.122  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.854  -0.852  -2.258  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.725  -0.241  -0.204  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.060  -0.678  -0.512  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.009  -0.469   0.579  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.622   0.050   1.654  1.00  0.00           O  
HETATM   14  O3  UNL     1       5.343  -0.825   0.476  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.797  -2.426   1.643  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.179  -2.999   2.107  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.207  -3.910   0.877  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.274  -2.432  -0.101  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.908  -2.343  -0.796  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.657  -0.486   1.299  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.307  -0.305   0.635  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.396  -0.075  -1.657  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.214   2.032  -1.497  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.019   1.810   0.252  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.708   2.051  -1.160  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.384   1.777   0.625  1.00  0.00           H  
HETATM   27  H13 UNL     1      -2.583   4.108   0.528  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.774   3.898   0.214  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.896   4.154  -1.133  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.538   0.174   0.729  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.445  -0.225  -1.448  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.009  -1.777  -0.712  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.678  -1.553   1.075  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    8   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7   27   28   29
CONECT    8    9    9   10
CONECT   10   11   30
CONECT   11   12   31   32
CONECT   12   13   13   14
CONECT   14   33
END

HMDB0013116
     RDKit          3D
Valproylglycine
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.8647   -2.9186    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.1128    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854   -0.6323    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185    0.0979   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    1.5888   -0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    2.1885   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8098    3.6845   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.3534   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.8518   -2.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253   -0.2410   -0.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -0.6784   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.4691    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.0500    1.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.8248    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -2.4259    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.9985    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -3.9104    0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.4319   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -2.3432   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -0.4862    1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.3050    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -0.0752   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    2.0317   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    1.8096    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    2.0507   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.7770    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    4.1083    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    3.8978    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956    4.1537   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378    0.1744    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -0.2245   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -1.7771   -0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5530    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-propylpentanoylamino)Acetic acid	HMDB
2-[(1-Hydroxy-2-propylpentylidene)amino]acetate	Generator

Chemical Formula

C₁₀H₁₉NO₃

Average Molecular Weight

201.2628

Monoisotopic Molecular Weight

201.136493479

IUPAC Name

2-(2-propylpentanamido)acetic acid

Traditional Name

(2-propylpentanamido)acetic acid

CAS Registry Number

88321-07-7

SMILES

CCCC(CCC)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C10H19NO3/c1-3-5-8(6-4-2)10(14)11-7-9(12)13/h8H,3-7H2,1-2H3,(H,11,14)(H,12,13)

InChI Key

QBKXUUNBNHZZPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013116)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	1.86 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.69	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	53.05 m³·mol⁻¹	ChemAxon
Polarizability	22.34 Å³	ChemAxon
Number of Rings	0	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
DarkChem	[M+H]+	147.331	31661259
DarkChem	[M-H]-	144.009	31661259
DeepCCS	[M+H]+	147.79	30932474
DeepCCS	[M-H]-	143.859	30932474
DeepCCS	[M-2H]-	181.366	30932474
DeepCCS	[M+Na]+	157.031	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	146.1	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	149.8	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Valproylglycine	CCCC(CCC)C(=O)NCC(O)=O	2650.8	Standard polar	33892256
Valproylglycine	CCCC(CCC)C(=O)NCC(O)=O	1546.0	Standard non polar	33892256
Valproylglycine	CCCC(CCC)C(=O)NCC(O)=O	1653.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valproylglycine,1TMS,isomer #1	CCCC(CCC)C(=O)NCC(=O)O[Si](C)(C)C	1651.9	Semi standard non polar	33892256
Valproylglycine,1TMS,isomer #2	CCCC(CCC)C(=O)N(CC(=O)O)[Si](C)(C)C	1656.7	Semi standard non polar	33892256
Valproylglycine,2TMS,isomer #1	CCCC(CCC)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1692.0	Semi standard non polar	33892256
Valproylglycine,2TMS,isomer #1	CCCC(CCC)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1726.6	Standard non polar	33892256
Valproylglycine,2TMS,isomer #1	CCCC(CCC)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	1849.8	Standard polar	33892256
Valproylglycine,1TBDMS,isomer #1	CCCC(CCC)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	1871.7	Semi standard non polar	33892256
Valproylglycine,1TBDMS,isomer #2	CCCC(CCC)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	1888.9	Semi standard non polar	33892256
Valproylglycine,2TBDMS,isomer #1	CCCC(CCC)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2166.7	Semi standard non polar	33892256
Valproylglycine,2TBDMS,isomer #1	CCCC(CCC)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2131.2	Standard non polar	33892256
Valproylglycine,2TBDMS,isomer #1	CCCC(CCC)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2138.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valproylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9500000000-fb73e814607a0ba2ed1d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valproylglycine GC-MS (1 TMS) - 70eV, Positive	splash10-05i0-9410000000-d67086c22cb97cc2a77c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Valproylglycine 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 - Valproylglycine 10V, Positive-QTOF	splash10-0ufr-1970000000-31b786fc76d8bbacaddd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 20V, Positive-QTOF	splash10-056r-5910000000-053d3acd6d96c5ff9614	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 40V, Positive-QTOF	splash10-000g-9100000000-f6023e393734d446a167	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 10V, Negative-QTOF	splash10-0udi-0390000000-7f55772b608196a2a00d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 20V, Negative-QTOF	splash10-0zfr-5890000000-d867d45610c3f99f804b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 40V, Negative-QTOF	splash10-05fv-9000000000-3fa2c2bc549a6a3c9910	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 10V, Positive-QTOF	splash10-0kbk-9220000000-4890a010a554ce5ca5f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 20V, Positive-QTOF	splash10-0a4j-9100000000-193eaf986291d7277e87	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 40V, Positive-QTOF	splash10-0a4i-9000000000-1d5082168bf2244b7366	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 10V, Negative-QTOF	splash10-0ue9-4980000000-42b3ee2fab2651808842	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 20V, Negative-QTOF	splash10-006t-9110000000-db4927e9cebcf47bae92	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valproylglycine 40V, Negative-QTOF	splash10-0g4j-9000000000-0ef58a7a9f787466d8b1	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029292

KNApSAcK ID

Not Available

Chemspider ID

158232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181919

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

Not Available

Showing metabocard for Valproylglycine (HMDB0013116)

MOL for HMDB0013116 (Valproylglycine)

3D MOL for HMDB0013116 (Valproylglycine)

3D SDF for HMDB0013116 (Valproylglycine)

3D-SDF for HMDB0013116 (Valproylglycine)

PDB for HMDB0013116 (Valproylglycine)

3D PDB for HMDB0013116 (Valproylglycine)

SMILES for HMDB0013116 (Valproylglycine)

INCHI for HMDB0013116 (Valproylglycine)

Structure for HMDB0013116 (Valproylglycine)

3D Structure for HMDB0013116 (Valproylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra