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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:53:21 UTC

Update Date

2021-09-26 23:02:26 UTC

HMDB ID

HMDB0250782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

Pantothenic acid, also known as pantothenate, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Net microbial synthesis of pantothenic acid in the rumen of steer calves has been estimated to be 2.2 mg/kg of digestible organic matter consumed per day. Pantothenic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). In humans, pantothenic acid is involved in the metabolic disorder called the gaba-transaminase deficiency pathway. Outside of the human body, Pantothenic acid is found, on average, in the highest concentration within a few different foods, such as jew's ears, shiitakes, and snack bars and in a lower concentration in common buckwheats, enokitakes, and cheeses. Pantothenic acid has also been detected, but not quantified in, several different foods, such as tallows, other cereal products, gadiformes, cinnamons, and charrs. This could make pantothenic acid a potential biomarker for the consumption of these foods. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[[(2s)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic 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

HMDB0250782
     RDKit          3D
3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5158    0.4223    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.0844   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -1.3979   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.7491   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    0.4947   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.6078   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.9931   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -0.0057    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.0552    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.6386   -0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -1.2703    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.9734   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.4943   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.1819   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.1667    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    1.0810    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.4941    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.9305    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -1.6681   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.7414    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.9230    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.8497   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.4301   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    1.3309   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.4012   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.3049   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.8302    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -2.3651    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.9585    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.4233    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -1.3589   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.5713    1.4756 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  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END


  Mrv1652305221920132D          

 15 14  0  0  0  0            999 V2000
    2.0625    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  4  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250782

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

> <INCHI_KEY>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

> <FORMULA>
C9H17NO5

> <MOLECULAR_WEIGHT>
219.235

> <EXACT_MASS>
219.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.9153556291201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-1.3553751066666662

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953426

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
51.5111

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantothenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250782
     RDKit          3D
3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5158    0.4223    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.0844   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -1.3979   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.7491   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    0.4947   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.6078   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.9931   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -0.0057    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.0552    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.6386   -0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -1.2703    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.9734   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.4943   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.1819   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.1667    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    1.0810    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.4941    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.9305    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -1.6681   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.7414    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.9230    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.8497   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.4301   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    1.3309   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.4012   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.3049   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.8302    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -2.3651    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.9585    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.4233    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -1.3589   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.5713    1.4756 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  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       3.850   2.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000  -5.335   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    6                                                       
CONECT    4    3   10                                                       
CONECT    5    9   11                                                       
CONECT    6    3   12   13                                                  
CONECT    7    8    9   14                                                  
CONECT    8    7   10   15                                                  
CONECT    9    1    2    5    7                                             
CONECT   10    4    8                                                       
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0250782
HETATM    1  C1  UNL     1      -2.516   0.422   1.278  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.050   0.084  -0.098  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.176  -1.398  -0.311  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.006   0.749  -1.081  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.661   0.495  -2.391  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.674   0.608  -0.427  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.719   1.993  -0.310  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.399  -0.006   0.344  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.466   0.055   1.727  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.342  -0.639  -0.257  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.437  -1.270   0.450  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.750  -0.973  -0.222  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.980   0.494  -0.243  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.418   1.182  -1.153  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.775   1.167   0.675  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.419   1.081   1.298  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.817  -0.494   1.852  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.755   0.930   1.902  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.305  -1.668  -1.379  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.084  -1.741   0.220  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.323  -1.923   0.174  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.994   1.850  -0.919  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.051   0.430  -0.912  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.416   1.331  -2.893  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.506   0.401  -1.503  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.228   2.305  -0.472  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.318  -0.830   2.216  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.255  -2.365   0.383  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.495  -0.959   1.518  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.607  -1.423   0.319  1.00  0.00           H  
HETATM   31  H16 UNL     1       3.727  -1.359  -1.261  1.00  0.00           H  
HETATM   32  H17 UNL     1       4.274   1.571   1.476  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4    6
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9   10   10
CONECT    9   27
CONECT   10   11
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   32
END

HMDB0250782
     RDKit          3D
3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -2.5158    0.4223    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.0844   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -1.3979   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.7491   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612    0.4947   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741    0.6078   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.9931   -0.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -0.0057    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    0.0552    1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.6386   -0.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -1.2703    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.9734   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.4943   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.1819   -1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746    1.1667    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    1.0810    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -0.4941    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.9305    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048   -1.6681   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -1.7414    0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.9230    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    1.8497   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0514    0.4301   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159    1.3309   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.4012   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    2.3049   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -0.8302    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -2.3651    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.9585    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071   -1.4233    0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273   -1.3589   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.5713    1.4756 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  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-beta-alanine	ChEBI
N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-b-alanine	Generator
N-(2,4-Dihydroxy-3,3-dimethylbutanoyl)-β-alanine	Generator
Pantothenate	Generator
(+)-Pantothenate	HMDB
(+)-Pantothenic acid	HMDB
(D)-(+)-Pantothenate	HMDB
(D)-(+)-Pantothenic acid	HMDB
(R)-Pantothenate	HMDB
Chick antidermatitis factor	HMDB
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine	HMDB
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine	HMDB
D-Pantothenate	HMDB
D-Pantothenic acid	HMDB
delta-Pantothenate	HMDB
delta-Pantothenic acid	HMDB
Vitamin b5	HMDB
DL-Pantothenate	Generator

Chemical Formula

C₉H₁₇NO₅

Average Molecular Weight

219.235

Monoisotopic Molecular Weight

219.110672659

IUPAC Name

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

Traditional Name

pantothenic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CO)C(O)C(O)=NCCC(O)=O

InChI Identifier

InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

InChI Key

GHOKWGTUZJEAQD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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

Beta amino acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pantothenic acids (CHEBI:7916 )

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	-0.83	ALOGPS
logP	-1.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.35	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	6	ChemAxon
Refractivity	51.51 m³·mol⁻¹	ChemAxon
Polarizability	21.92 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]+	144.928	30932474
DeepCCS	[M-H]-	141.25	30932474
DeepCCS	[M-2H]-	178.469	30932474
DeepCCS	[M+Na]+	154.007	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.7	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	150.3	32859911
AllCCS	[M+HCOO]-	151.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.4592 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	769.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	72.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	262.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	280.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	592.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	146.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	905.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	184.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	186.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	373.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	243.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	192.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid	CC(C)(CO)C(O)C(O)=NCCC(O)=O	2942.9	Standard polar	33892256
3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid	CC(C)(CO)C(O)C(O)=NCCC(O)=O	1644.7	Standard non polar	33892256
3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid	CC(C)(CO)C(O)C(O)=NCCC(O)=O	1927.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g4i-9610000000-8811c0ee8143b5b4e922	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00di-9442100000-e654a7d4b8cf9397fc8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-014i-3190000000-7a9e1fb7ca94ff4714e8	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00dl-9100000000-ada04a866c6d38235607	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0596-9000000000-aea14dc63426efd5a60d	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 40V, Positive-QTOF	splash10-0abc-9000000000-1ba8aecb8c0499eacc99	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 10V, Positive-QTOF	splash10-006x-9360000000-8857fb0e0cdba185567e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 20V, Positive-QTOF	splash10-006x-9200000000-af4a3cc8dea983b59ccb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 6V, Negative-QTOF	splash10-000i-9630000000-b2ef461ab3f3d7ab9664	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 6V, Positive-QTOF	splash10-00di-3970000000-1bc21dfa99295654f0f2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 40V, Positive-QTOF	splash10-00xr-9000000000-5c26e54e7013f284ec30	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 10V, Positive-QTOF	splash10-00di-1090000000-89665d3ab0a3325bfefc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 20V, Positive-QTOF	splash10-0006-9220000000-f229bfa0d5f0296e9f9a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 10V, Positive-QTOF	splash10-0fe0-9230000000-5d3b471f56b2c2e5535b	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 20V, Positive-QTOF	splash10-00dr-9200000000-12b30ec690e561fbee15	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 40V, Positive-QTOF	splash10-006x-9000000000-167b8eb76324b5c3850a	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 10V, Negative-QTOF	splash10-014i-3790000000-e2e626db270df267d7db	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 20V, Negative-QTOF	splash10-0fki-7910000000-01cff3f952409e9e9550	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 40V, Negative-QTOF	splash10-00di-9200000000-a56f834482e2844f6924	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 10V, Positive-QTOF	splash10-00di-1290000000-c8f1a27de80243b4bc52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 20V, Positive-QTOF	splash10-00dr-9210000000-3a7e875d6f8a7af52ee7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 40V, Positive-QTOF	splash10-00dl-9000000000-5875b4cae5f53e622bcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 10V, Negative-QTOF	splash10-000i-9130000000-e2b44ff45c285e855b7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 20V, Negative-QTOF	splash10-000l-9100000000-99b86d97b8986e350742	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid 40V, Negative-QTOF	splash10-00dl-9100000000-e8b9dcd0e1b3147277df	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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

DB01783

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008322

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pantothenic_acid

METLIN ID

Not Available

PubChem Compound

988

PDB ID

Not Available

ChEBI ID

7916

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 3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid (HMDB0250782)

MOL for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

3D MOL for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

3D SDF for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

3D-SDF for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

PDB for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

3D PDB for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

SMILES for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

INCHI for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

Structure for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

3D Structure for HMDB0250782 (3-[[(2S)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra