MiMeDB: Showing metabocard for Pantothenic acid (MMDBc0000069)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:29:15 UTC

Update Date

2024-10-09 22:48:47 UTC

Metabolite ID

MMDBc0000069

Metabolite Identification

Common Name

Pantothenic acid

Description

Pantothenic acid, also called vitamin B5, is a water-soluble vitamin required to sustain life. Pantothenic acid is needed to form coenzyme-A (CoA), and is thus critical in the metabolism and synthesis of carbohydrates, proteins, and fats. Its name is derived from the Greek pantothen meaning "from everywhere" and small quantities of pantothenic acid are found in nearly every food, with high amounts in whole grain cereals, legumes, eggs, meat, and royal jelly. Pantothenic acid is classified as a member of the secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Pantothenic acid is considered to be soluble (in water) and acidic.

Structure

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

HMDB0000210
     RDKit          3D
Pantothenic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5084   -0.2236   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.1990    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.2371    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.0823    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -2.4185    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.5378   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3667    0.4409   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.6792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5365    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.1857   -1.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.0855   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4129    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.3039    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.7546    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.3492    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.2871   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.3490    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.2454   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.3800    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.5363    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.9425   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.9441    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.7489    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.5986    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.5176   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3238   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.9141   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7527   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.9579   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.2014    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.4715    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    1.6733    1.2161 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  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  6
  7 26  1  0
 10 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

      
  Mrv1652309032023572D          

 15 14  0  0  1  0            999 V2000
   16.4584   -4.2762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -4.2762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6007   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3151   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0296   -5.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7441   -3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8862   -3.8637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1728   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8874   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019   -3.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6019   -3.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3162   -4.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7276   -3.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  2  7  2  0  0  0  0
  3  2  1  0  0  0  0
  3  6  1  6  0  0  0
  4  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000069

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(CO)[C@@H](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)/t7-/m0/s1

> <INCHI_KEY>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

> <FORMULA>
C9H17NO5

> <MOLECULAR_WEIGHT>
219.235

> <EXACT_MASS>
219.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.987799216909416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.3553751066666662

> <ALOGPS_LOGS>
-0.56

> <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>
106.86000000000001

> <JCHEM_REFRACTIVITY>
51.511100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-pantothenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000210
     RDKit          3D
Pantothenic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5084   -0.2236   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.1990    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.2371    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.0823    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -2.4185    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.5378   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3667    0.4409   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.6792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5365    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.1857   -1.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.0855   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4129    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.3039    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.7546    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.3492    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.2871   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.3490    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.2454   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.3800    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.5363    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.9425   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.9441    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.7489    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.5986    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.5176   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3238   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.9141   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7527   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.9579   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.2014    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.4715    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    1.6733    1.2161 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  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  6
  7 26  1  0
 10 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                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  N   UNK     0      30.722  -7.982   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      29.389  -7.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.055  -7.982   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.388  -7.982   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.722  -7.212   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      28.055  -9.522   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      29.389  -5.672   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.054  -7.212   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.056  -7.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.390  -7.982   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.724  -7.212   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      34.724  -5.672   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.057  -7.982   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.952  -5.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.492  -5.879   0.000  0.00  0.00           C+0
CONECT    1    9    2                                                       
CONECT    2    1    7    3                                                  
CONECT    3    2    6    5                                                  
CONECT    4    8    5                                                       
CONECT    5    3    4   14   15                                             
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0000210
HETATM    1  C1  UNL     1      -3.508  -0.224  -0.414  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.059  -0.199   0.080  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.827   1.237   0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.839  -1.082   1.253  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.103  -2.419   1.013  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.160  -0.538  -1.083  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.367   0.441  -2.073  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.264  -0.679  -0.740  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.670  -1.536   0.066  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.249   0.186  -1.337  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.654   0.085  -1.008  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.835   0.413   0.452  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.268   0.304   0.852  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.891  -0.755   0.586  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.889   1.349   1.493  1.00  0.00           O  
HETATM   16  H1  UNL     1      -3.515   0.287  -1.390  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.142   0.349   0.292  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.884  -1.245  -0.552  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.243   1.380   1.549  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.767   1.536   0.468  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.414   1.943  -0.145  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.821  -0.944   1.645  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.566  -0.749   2.050  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.515  -2.599   0.153  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.487  -1.518  -1.535  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.225   1.324  -1.659  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.972   0.914  -2.029  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.275   0.753  -1.636  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.993  -0.958  -1.188  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.191  -0.201   1.063  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.477   1.471   0.592  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.816   1.673   1.216  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    9   10
CONECT   10   11   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   32
END

HMDB0000210
     RDKit          3D
Pantothenic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5084   -0.2236   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.1990    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.2371    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.0823    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -2.4185    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.5378   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3667    0.4409   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.6792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5365    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.1857   -1.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.0855   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4129    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.3039    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.7546    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.3492    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.2871   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.3490    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.2454   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.3800    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.5363    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.9425   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.9441    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.7489    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.5986    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.5176   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3238   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.9141   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7527   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.9579   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.2014    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.4715    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    1.6733    1.2161 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  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  6
  7 26  1  0
 10 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

Synonyms

Value	Source
(+)-Pantothenic acid	ChEBI
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine	ChEBI
Chick antidermatitis factor	ChEBI
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine	ChEBI
D-(+)-Pantothenic acid	ChEBI
D-Pantothenic acid	ChEBI
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanine	ChEBI
PANTOTHENOIC ACID	ChEBI
Vitamin b5	ChEBI
(R)-Pantothenate	Kegg
Pantothen pharmaselect	Kegg
(+)-Pantothenate	Generator
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-b-alanine	Generator
(R)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine	Generator
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine	Generator
D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-β-alanine	Generator
D-(+)-Pantothenate	Generator
D-Pantothenate	Generator
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-b-alanine	Generator
N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanine	Generator
PANTOTHENOate	Generator
(R)-Pantothenic acid	Generator
Pantothenate	Generator
b5, Vitamin	HMDB
Pantothenate, zinc	HMDB
b 5, Vitamin	HMDB
Calcium pantothenate	HMDB
Pantothenate, calcium	HMDB
Vitamin b 5	HMDB
Dexol	HMDB
Zinc pantothenate	HMDB
Pantothenic acid	ChEBI

Molecular Formula

C₉H₁₇NO₅

Average Mass

219.235

Monoisotopic Mass

219.110672659

IUPAC Name

3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoic acid

Traditional Name

(+)-pantothenic acid

CAS Registry Number

79-83-4

SMILES

CC(C)(CO)[C@@H](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)/t7-/m0/s1

InChI Key

GHOKWGTUZJEAQD-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Primary alcohol
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pantothenic acid (CHEBI:46905 )
Water-soluble vitamins (C00864 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	60.5 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	-0.56	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	21.99 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

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular
Mitochondria

Biospecimen Locations

Blood
Breast Milk
Cerebrospinal Fluid (CSF)
Feces
Liver
Placenta
Prostate
Saliva
Urine

Tissue Locations

Liver
Placenta
Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192635	Pantothenate kinase 4	Enzyme	Q9NVE7	Homo sapiens
MMDBp0192636	Pantothenate kinase 2, mitochondrial	Unknown	Q9BZ23	Homo sapiens
MMDBp0192637	Pantothenate kinase 1	Enzyme	Q8TE04	Homo sapiens
MMDBp0192638	Pantothenate kinase 3	Enzyme	Q9H999	Homo sapiens
MMDBp0193336	Pantetheinase	Enzyme	O95497	Homo sapiens
MMDBp0197015	Vascular non-inflammatory molecule 2	Unknown	O95498
MMDBp0197016	Vascular non-inflammatory molecule 3	Unknown	Q9NY84

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018354	Pantothenic acid	D-4'-Phosphopantothenate	Unknown Protein		PathBank	31602464
MMDBr0018357	beta-Alanine	Pantothenic acid	Pantothenate synthetase	Synthesis	PathBank	31602464
MMDBr0018358	Pantothenic acid	D-4'-Phosphopantothenate	Pantothenate kinase	Phosphorylation	PathBank	31602464
MMDBr0019430	beta-Alanine	Pantothenic acid	Pantoate--beta-alanine ligase	Ligation	PathBank	31602464
MMDBr0019431	Pantothenic acid	D-4'-Phosphopantothenate	Pantothenate kinase CAB1	Phosphorylation	PathBank	31602464
MMDBr0019756	beta-Alanine	Pantothenic acid	Pantoate--beta-alanine ligase	Ligation	PathBank	31602464
MMDBr0019757	Pantothenic acid	D-4'-Phosphopantothenate	Pantothenate kinase CAB1	Phosphorylation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Alcoholism	Decreased	Association	Human Cerebrospinal Fluid (CSF)	HMDB	182198
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota	Apicomplexa	1		Microbial culture
Bacteria/Eubacteria	Firmicutes	732	Human ; Human feces; Goat feces; Sheep feces; Human saliva; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human sputum; Human stool; Human urine; Human vaginal fluid; Human pleural fluid plaque; Pig ; Cattle ; Catfish	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria/Eubacteria	Proteobacteria	620	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human mucosa; Human supragingival plaque; Human saliva; Human subgingival plaque; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; River trout ; Cattle ; Rat ; Turkey ; Sheep ; Lion ; Chicken ; Dog	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	227	Human ; Human feces; Human stool; Human saliva; Human mucosa; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human supragingival plaque; Human subgingival plaque; Cattle	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria/Eubacteria	Verrucomicrobia	3	Human feces; Human stool; Human ; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Archaea	Euryarchaeota	11	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Actinobacteria	18	Human ; Human feces; Human stool; Human saliva; Human mucosa; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human supragingival plaque; Human subgingival plaque; Cattle	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	166	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque; Human supragingival plaque; Human urine	Metabolic reconstruction
Bacteria/Eubacteria	Synergistetes	6	Human feces	Metabolic reconstruction
Bacteria	Firmicutes	47	Human ; Human feces; Goat feces; Sheep feces; Human saliva; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human sputum; Human stool; Human urine; Human vaginal fluid; Human pleural fluid plaque; Pig ; Cattle ; Catfish	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Proteobacteria	18	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human mucosa; Human supragingival plaque; Human saliva; Human subgingival plaque; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; River trout ; Cattle ; Rat ; Turkey ; Sheep ; Lion ; Chicken ; Dog	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria/Eubacteria	Spirochaetes	13	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	2		Metabolic reconstruction
Bacteria/Eubacteria	Fusobacteria	39	Human feces; Human	Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Tenericutes	12	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Planctomycetes	3	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	2		Metabolic reconstruction
Bacteria	Synergistetes	1	Human feces	Metabolic reconstruction
Bacteria/Eubacteria	Acidobacteria	3
Bacteria/Eubacteria	Aquificae	3
Bacteria/Eubacteria	Chloroflexi	10
Bacteria/Eubacteria	Chlorobi	11
Bacteria/Eubacteria	Deinococcus-thermus	4
Bacteria/Eubacteria	Elusimicrobia	2
Bacteria/Eubacteria	Thermotogae	10
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria/Eubacteria	Nitrospirae	1
Bacteria/Eubacteria	Cyanobacteria	26
Bacteria	nah	1
Bacteria/Eubacteria	Dictyoglomi	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
General Exposome	U.S. Environmental Protection Agency	CompTox
Drugs	U.S. Environmental Protection Agency	CompTox
Drugs - Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.80	0.08			uM	Adult (>18 years old)	Not Specified	Alcoholism	HMDB	182198
Human Cerebrospinal fluid (csf)	Detected and Quantified	0.96	0.47			uM	Adult (>18 years old)	Not Specified	Alcoholism	HMDB	182198
Human Urine	Detected and Quantified	0.773	0.367			umol/mmol creatinine	Children (1 - 13 years old)	Both	Normal	HMDB	20576202
Human Cerebrospinal fluid (csf)	Detected and Quantified	1.0	0.068			uM	Adult (>18 years old)	Not Specified	Normal	HMDB	182198
Human Urine	Detected and Quantified	1.100	0.347			umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	20502474
Human Urine	Detected and Quantified	1.9		0.6	4.4	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected and Quantified	11.16	8.88			umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	2026685
Human Breast milk	Detected and Quantified	14.7	7.3			uM	Adult (>18 years old)	Female	Normal	HMDB	24027187
Human Urine	Detected and Quantified			20	50	umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	HMDB	31506554
Human Urine	Detected and Quantified	6.766	7.862			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	6.313	4.243			umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified	1.0	0.63			umol/mmol creatinine	Children (1-13 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected and Quantified	1.2	0.4			umol/mmol creatinine	Adult (>18 years old)	Female	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	1.3		0.66	2.6	uM	Children (1-13 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Cerebrospinal fluid (csf)	Detected and Quantified	2.37		0.46	7.8	uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Urine	Detected and Quantified	2.7	0.9			umol/mmol creatinine	Adult (>18 years old)	Male	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	2.86	0.94			uM	Adult (>18 years old)	Female	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	3.6		1.8	6.8	uM	Newborn (0-30 days old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Cerebrospinal fluid (csf)	Detected and Quantified	4.13		0.46	7.8	uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Blood	Detected and Quantified	4.91	0.38			uM	Adult (>18 years old)	Both	Normal	HMDB	Geigy Scientific Tables, 8th Rev edition, pp. 130. Edited by C. Lentner, West Cadwell, N.J.: Medical education Div., Ciba-Geigy Corp. Basel, Switzerland c1981-1992.
Human Saliva	Detected and Quantified	0.433	0.189			uM	Adult (>18 years old)	Both	Normal	HMDB	https://doi.org/10.1007/s11306-015-0840-5
Human Blood	Detected and Quantified			0.30	1.80	uM	Adult (>18 years old)	Both	Normal	HMDB	Molecular You (https://molecularyou.com)
Human Cerebrospinal fluid (csf)	Detected and Quantified			0.72	0.88	uM	Adult (>18 years old)	Not Specified	Ethanol Consumption	HMDB	182198
Human Liver	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24023812
Human Urine	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21389975
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Saliva	Detected but not Quantified						Adult (>18 years old)	Male	Normal	HMDB	22308371
Human Feces	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	20669995
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	21330412
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Both	Normal	HMDB	22411374
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	23940645
Human Feces	Detected but not Quantified						Infant (0-1 year old)	NULL	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Infant (0-1 year old)	Not Specified	Normal	HMDB	24628373
Human Feces	Detected but not Quantified						Children (6 - 18 years old)	Not Specified	Normal	HMDB	27609529
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	24740205
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	28587349
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030
Human Blood	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	32966057

External Links

HMDB ID

HMDB0000210

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Pantothenic_Acid

METLIN ID

Not Available

PubChem Compound

6613

PDB ID

Not Available

ChEBI ID

46905

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Loftus EV Jr, Tremaine WJ, Nelson RA, Shoemaker JD, Sandborn WJ, Phillips SF, Hasan Y: Dexpanthenol enemas in ulcerative colitis: a pilot study. Mayo Clin Proc. 1997 Jul;72(7):616-20. doi: 10.1016/S0025-6196(11)63566-0. [PubMed:9212762 ]
Fry PC, Fox HM, Tao HG: Metabolic response to a pantothenic acid deficient diet in humans. J Nutr Sci Vitaminol (Tokyo). 1976;22(4):339-46. doi: 10.3177/jnsv.22.339. [PubMed:1011047 ]
Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. doi: 10.1016/0378-4347(91)80571-s. [PubMed:2026685 ]
Roth-Maier DA, Wauer A, Stangl GI, Kirchgessner M: Precaecal digestibility of niacin and pantothenic acid from different foods. Int J Vitam Nutr Res. 2000 Jan;70(1):8-13. doi: 10.1024/0300-9831.70.1.8. [PubMed:10683755 ]
Preibisz J, Chlewicka I: [Digitalis treatment in acute myocardial infarct. Determination of serum drug levels]. Pol Arch Med Wewn. 1977 Dec;58(6):585-91. [PubMed:600836 ]
Guilarte TR: A radiometric microbiological assay for pantothenic acid in biological fluids. Anal Biochem. 1989 Apr;178(1):63-6. doi: 10.1016/0003-2697(89)90357-6. [PubMed:2499220 ]
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Showing metabocard for Pantothenic acid (MMDBc0000069)

MOL for #<Metabolite:0x00007f9205983110>

3D MOL for #<Metabolite:0x00007f9205983110>

3D SDF for #<Metabolite:0x00007f9205983110>

3D-SDF for #<Metabolite:0x00007f9205983110>

PDB for #<Metabolite:0x00007f9205983110>

3D PDB for #<Metabolite:0x00007f9205983110>

SMILES for #<Metabolite:0x00007f9205983110>

INCHI for #<Metabolite:0x00007f9205983110>

Structure for #<Metabolite:0x00007f9205983110>

3D Structure for #<Metabolite:0x00007f9205983110>