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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:20:37 UTC

Update Date

2021-09-26 22:55:20 UTC

HMDB ID

HMDB0246316

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid

Description

4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid, also known as pantogab or gaba pantoate, 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-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 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

HMDB0246316
     RDKit          3D
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.1329    0.2097    2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    0.1859    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -1.2144   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    0.6786    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.9810    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    1.1268   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.9875   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.8057   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.8892    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.4134   -1.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.1035   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0347   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -1.3204    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -0.2210    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.8935    0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -0.4136    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -0.1076    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    1.2327    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.5044    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.0016    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.2971   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -1.4086   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    0.6718   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    0.0116    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.6322    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    2.1743    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.1005   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    0.3478   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    0.9676   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.2120   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.8382    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9575   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.2066    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -1.5564   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -0.1192   -0.0656 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
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
M  END


  Mrv1652309112101202D          

 16 15  0  0  0  0            999 V2000
   -0.0809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  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  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246316

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)

> <INCHI_KEY>
SBBDHANTMHIRGW-UHFFFAOYSA-N

> <FORMULA>
C10H19NO5

> <MOLECULAR_WEIGHT>
233.264

> <EXACT_MASS>
233.126322716

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.044867553150272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,4-dihydroxy-3,3-dimethylbutanamido)butanoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.0667139016666667

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685840025969348

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.374685944735628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786005262500317

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
56.26610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxy-3,3-dimethylbutanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246316
     RDKit          3D
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.1329    0.2097    2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    0.1859    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -1.2144   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    0.6786    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.9810    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    1.1268   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.9875   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.8057   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.8892    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.4134   -1.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.1035   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0347   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -1.3204    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -0.2210    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.8935    0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -0.4136    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -0.1076    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    1.2327    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.5044    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.0016    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.2971   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -1.4086   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    0.6718   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    0.0116    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.6322    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    2.1743    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.1005   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    0.3478   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    0.9676   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.2120   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.8382    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9575   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.2066    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -1.5564   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -0.1192   -0.0656 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
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  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      -0.151   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.389   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.715   4.207   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.048   3.437   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.620   2.667   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.953   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   16                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    6                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0253213
HETATM    1  C1  UNL     1      -2.028  -0.233   1.507  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.492   0.205   0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.404   1.709   0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.931  -0.186  -0.100  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.669   0.462   0.899  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.612  -0.433  -0.950  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.668  -1.812  -0.884  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.206   0.077  -0.811  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.074   1.324  -0.924  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.886  -0.795  -0.567  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.207  -0.172  -0.447  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.277  -1.174  -0.179  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.601  -0.465  -0.066  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.690   0.513   1.009  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.740   1.234   1.101  1.00  0.00           O  
HETATM   16  O5  UNL     1       3.704   0.714   1.946  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.472  -1.190   1.406  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.384   0.563   1.941  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.891  -0.362   2.162  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.329   2.051  -0.980  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.560   2.093   0.702  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.372   2.097   0.510  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.301   0.204  -1.086  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.129  -1.261  -0.009  1.00  0.00           H  
HETATM   25  H9  UNL     1      -5.350   1.035   0.521  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.995  -0.112  -1.934  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.413  -2.129  -1.463  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.750  -1.803  -0.481  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.357   0.352  -1.438  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.119   0.618   0.308  1.00  0.00           H  
HETATM   31  H15 UNL     1       3.077  -1.625   0.838  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.309  -1.986  -0.942  1.00  0.00           H  
HETATM   33  H17 UNL     1       5.449  -1.204   0.014  1.00  0.00           H  
HETATM   34  H18 UNL     1       4.807   0.067  -1.041  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.304   1.627   2.143  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4    6
CONECT    3   20   21   22
CONECT    4    5   23   24
CONECT    5   25
CONECT    6    7    8   26
CONECT    7   27
CONECT    8    9    9   10
CONECT   10   11   28
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   15   16
CONECT   16   35
END

HMDB0246316
     RDKit          3D
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.1329    0.2097    2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4145    0.1859    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723   -1.2144   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    0.6786    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    1.9810    0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    1.1268   -0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.9875   -1.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.8057   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.8892    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054    0.4134   -1.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182    0.1035   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477   -1.0347   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -1.3204    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6237   -0.2210    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    0.8935    0.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -0.4136    0.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -0.1076    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    1.2327    2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -0.5044    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.0016    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.2971   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -1.4086   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393    0.6718   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    0.0116    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.6322    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    2.1743    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.1005   -1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    0.3478   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049    0.9676   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227   -0.2120   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699   -0.8382    0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9575   -0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.2066    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -1.5564   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439   -0.1192   -0.0656 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
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 16 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoate	Generator
GABA pantoate	HMDB
GABA-pantoyl	HMDB
Calcium homopantothenate	HMDB
Calcium hopantenate	HMDB
Homopantothenic acid	HMDB
Hopantenic acid	HMDB
Pantogab	HMDB
Pantogab, (+-)-isomer	HMDB
Pantogab, (R)-isomer	HMDB
Pantogab, (S)-isomer	HMDB
Pantogab, calcium (2:1) salt	HMDB
Pantogab, calcium (2:1) salt, (R)-isomer	HMDB
Pantogab, sodium salt, (R)-isomer	HMDB
Pantogam	HMDB
Pantoyl-gaba	HMDB

Chemical Formula

C₁₀H₁₉NO₅

Average Molecular Weight

233.264

Monoisotopic Molecular Weight

233.126322716

IUPAC Name

4-(2,4-dihydroxy-3,3-dimethylbutanamido)butanoic acid

Traditional Name

4-(2,4-dihydroxy-3,3-dimethylbutanamido)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CO)C(O)C(=O)NCCCC(O)=O

InChI Identifier

InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)

InChI Key

SBBDHANTMHIRGW-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Branched fatty acid
Hydroxy fatty acid
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acid
Fatty acyl
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.92	ALOGPS
logP	-1.1	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.27 m³·mol⁻¹	ChemAxon
Polarizability	24.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	150.285	30932474
DeepCCS	[M-H]-	147.388	30932474
DeepCCS	[M-2H]-	183.236	30932474
DeepCCS	[M+Na]+	158.529	30932474
AllCCS	[M+H]+	153.2	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	156.1	32859911
AllCCS	[M+Na]+	157.0	32859911
AllCCS	[M-H]-	153.8	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	156.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.6752 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.25 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCCC(=O)O	2052.3	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCCC(=O)O	1925.7	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCCC(=O)O	2849.4	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #2	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCCC(=O)O	2004.9	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #2	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCCC(=O)O	1878.4	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #2	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCCC(=O)O	2800.4	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C	2048.1	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C	1871.1	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C	2900.4	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C	2083.5	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C	1996.5	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C	2496.8	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2103.7	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2075.8	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2343.0	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2081.1	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2112.1	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1985.6	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TBDMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2308.5	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TBDMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2067.8	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,1TBDMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2910.0	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O	2522.7	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O	2356.3	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O	2555.7	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2572.5	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2398.0	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2664.5	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2589.4	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2406.5	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2715.8	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2495.9	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2361.5	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2636.8	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2545.5	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2386.1	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,2TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC(=O)O)[Si](C)(C)C(C)(C)C	2699.8	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,3TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2728.9	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,3TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2578.5	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,3TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCCC(=O)O[Si](C)(C)C(C)(C)C	2478.1	Standard polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2967.4	Semi standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2813.3	Standard non polar	33892256
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2503.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0v5i-9620000000-a7e71f5e64088048ec67	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-03	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 - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 10V, Positive-QTOF	splash10-0f8i-5690000000-32ed8e85d64224fe80f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 20V, Positive-QTOF	splash10-000i-9300000000-87ec210246ca1843b99c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 40V, Positive-QTOF	splash10-000f-9000000000-ba7ff47802efc4ed8a81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 10V, Negative-QTOF	splash10-001i-7790000000-03bf1f17660152ba7119	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 20V, Negative-QTOF	splash10-001i-9200000000-ab9296f265d18f701999	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid 40V, Negative-QTOF	splash10-0f89-9400000000-d4b6634ea92e90688b4a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

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

2432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2527

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 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid (HMDB0246316)

MOL for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D MOL for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D SDF for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D-SDF for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

PDB for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D PDB for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

SMILES for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

INCHI for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

Structure for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D Structure for HMDB0246316 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra