NP-MRD: Showing NP-Card for Pantothenic acid (NP0000744)

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Record Information

Version

2.0

Created at

2005-11-16 15:48:42 UTC

Updated at

2024-09-17 15:42:53 UTC

NP-MRD ID

NP0000744

Secondary Accession Numbers

None

Natural Product 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>
NP0000744

> <DATABASE_NAME>
NP-MRD

> <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

View in JSmol View NMR Assignments

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

Chemical Formula

C₉H₁₇NO₅

Average Mass

219.2350 Da

Monoisotopic Mass

219.11067 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, simulated)	Ahselim			2022-07-18	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Abramis brama	FooDB	USDA
Acipenser	FooDB	USDA
Acipenseridae	FooDB	USDA
Actinidia chinensis	FooDB	USDA
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	USDA
Allium ampeloprasum	FooDB	USDA
Allium ascalonicum	FooDB	USDA
Allium cepa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium cepa L.	FooDB	USDA
Allium fistulosum	FooDB	USDA
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium schoenoprasum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium tuberosum	FooDB	USDA
Alosa sapidissima	FooDB	USDA
Aloysia triphylla	FooDB	FooDB
Amaranthus	FooDB	USDA
Amelanchier alnifolia	FooDB	Wikipedia
Anacardium occidentale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ananas comosus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anarhichas lupus	FooDB	USDA
Anatidae	FooDB	USDA
Anethum graveolens	FooDB	USDA
Angelica keiskei	FooDB	FooDB
Anguilla	FooDB	USDA
Anguilliformes	FooDB	USDA
Annona cherimola	FooDB	USDA
Annona muricata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Annona reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Annona squamosa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anoplopoma fimbria	FooDB	USDA
Anthriscus cerefolium	FooDB	FooDB
Apium graveolens	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Apium graveolens var. dulce	FooDB	USDA
Apium graveolens var. rapaceum	FooDB	USDA
Apium graveolens var. secalinum	FooDB	FooDB
Aplodinotus grunniens	FooDB	USDA
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Archosargus probatocephalus	FooDB	USDA
Arctium lappa	FooDB	USDA
Armoracia rusticana	FooDB	USDA
Artemia salina	LOTUS Database	35616633
Artemisia dracunculus	FooDB	FooDB
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Artocarpus heterophyllus	FooDB	USDA
Asparagus officinalis	KNApSAcK Database	22123792
Astacidea	FooDB	USDA
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	USDA
Auricularia polytricha	FooDB	USDA
Avena sativa L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Averrhoa carambola	FooDB	USDA
Basella alba	FooDB	USDA
Benincasa hispida	FooDB	USDA
Bertholletia excelsa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Beta vulgaris	FooDB	USDA
Beta vulgaris ssp. cicla	FooDB	USDA
Bison bison	FooDB	USDA
Bivalvia	FooDB	USDA
Borago officinalis	FooDB	USDA
Bos taurus	FooDB	DTU Food
Bos taurus X Bison bison	FooDB	USDA
Brachyura	FooDB	USDA
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	USDA
Brassica napus	FooDB	USDA
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	USDA
Brassica oleracea var. botrytis	FooDB	USDA
Brassica oleracea var. capitata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. gemmifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. gongylodes	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. italica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Brassica oleracea var. sabauda	FooDB	USDA
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	USDA
Brassica rapa ssp. chinensis	FooDB	USDA
Brassica rapa var. pekinensis	FooDB	USDA
Brassica rapa var. rapa	FooDB	USDA
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	USDA
Brosme brosme	FooDB	USDA
Bubalus bubalis	FooDB	USDA
Buccinidae	FooDB	USDA
Byrsonima crassifolia	FooDB	USDA
Cajanus cajan	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Callinectes sapidus	FooDB	USDA
Canarium ovatum	FooDB	USDA
Cancer magister	FooDB	USDA
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	USDA
Capparis spinosa	FooDB	USDA
Capsicum annuum	FooDB	All-Creatures
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Caridea	FooDB	USDA
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	FooDB
Carya	FooDB	USDA
Carya illinoinensis	FooDB	USDA
Castanea	FooDB	USDA
Castanea crenata	FooDB	USDA
Castanea mollissima	FooDB	USDA
Castanea sativa	FooDB	USDA
Catostomus commersonii	FooDB	USDA
Ceratonia siliqua	FooDB	USDA
Cervidae	FooDB	USDA
Cervus canadensis	FooDB	USDA
Chamaemelum nobile	FooDB	USDA
Chamerion angustifolium	FooDB	USDA
Chanos chanos	FooDB	USDA
Chenopodium album	FooDB	USDA
Chenopodium quinoa	FooDB	USDA
Chionoecetes opilio	FooDB	USDA
Chlamydomonas reinhardtii	LOTUS Database	35616633
Chondrus crispus	FooDB	USDA
Chrysanthemum coronarium	FooDB	USDA
Cicer arietinum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cichlidae	FooDB	USDA
Cichorium endivia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cichorium intybus	FooDB	USDA
Cinnamomum	FooDB	USDA
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	USDA
Citrus aurantiifolia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus latifolia	FooDB	USDA
Citrus limon	FooDB	FooDB
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	USDA
Citrus reticulata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Clupea harengus harengus	FooDB	USDA
Clupea pallasii	FooDB	USDA
Cocos nucifera	FooDB	USDA
Coffea arabica L.	FooDB	DTU Food
Coffea canephora	FooDB	DTU Food
Colocasia esculenta	FooDB	USDA
Columba	FooDB	USDA
Columbidae	FooDB	USDA
Corchorus olitorius	FooDB	USDA
Coregonus	FooDB	USDA
Coregonus artedi	FooDB	USDA
Coriandrum sativum L.	FooDB	USDA
Corylus	FooDB	USDA
Corylus avellana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Crassostrea gigas	FooDB	USDA
Crassostrea virginica	FooDB	USDA
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis metuliferus	FooDB	USDA
Cucumis sativus L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucurbita maxima	FooDB	CalorieSlism
Cucurbita moschata	FooDB	USDA
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	USDA
Cydonia oblonga	FooDB	USDA
Cymbopogon citratus	FooDB	USDA
Cynara cardunculus	FooDB	USDA
Cynara scolymus	FooDB	USDA
Cyprinus carpio	FooDB	USDA
Daucus carota	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Daucus carota ssp. sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	USDA
Dioscorea pentaphylla	FooDB	USDA
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Dromaius novaehollandiae	FooDB	USDA
Durio zibethinus	FooDB	USDA
Dysphania ambrosioides	FooDB	USDA
Elaeis	FooDB	USDA
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Empetrum nigrum	FooDB	FooDB
Engraulidae	FooDB	USDA
Engraulis encrasicolus	FooDB	USDA
Epinephelus	FooDB	USDA
Eragrostis tef	FooDB	USDA
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	USDA
Esox lucius	FooDB	USDA
Eucheuma	FooDB	USDA
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	USDA
Fagopyrum esculentum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	USDA
Feijoa sellowiana	FooDB	USDA
Ficus carica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	USDA
Fragaria x ananassa	FooDB	FooDB
Gadiformes	FooDB	USDA
Gadus	FooDB	USDA
Gadus macrocephalus	FooDB	USDA
Gadus morhua	FooDB	USDA
Gallus gallus	FooDB	USDA
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Ginkgo biloba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Glycine max	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gossypium	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Grifola frondosa	FooDB	USDA
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	USDA
Hibiscus sabbariffa	FooDB	USDA
Hippoglossus	FooDB	USDA
Hippoglossus hippoglossus	FooDB	USDA
Hippoglossus stenolepis	FooDB	USDA
Hippophae rhamnoides	FooDB	FooDB
Homarus americanus	FooDB	USDA
Hoplostethus atlanticus	FooDB	USDA
Hordeum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Hyssopus officinalis L.	FooDB	FooDB
Ictalurus punctatus	FooDB	USDA
Illicium verum	FooDB	USDA
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Juglans	FooDB	USDA
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	USDA
Juglans nigra L.	FooDB	USDA
Juglans regia	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Katsuwonus pelamis	FooDB	USDA
Lablab purpureus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lactuca sativa	FooDB	DG. Criossby. The Organic Constituents of Food. I. Lettuce. J. Food Sci. 1963, 28(3):347-355
Lagenaria siceraria	FooDB	USDA
Laminaria	FooDB	USDA
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Leiostomus xanthurus	FooDB	USDA
Lens culinaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lentinus edodes	FooDB	USDA
Lepidium sativum	FooDB	USDA
Lepomis gibbosus	FooDB	USDA
Levisticum officinale	FooDB	FooDB
Linum usitatissimum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Litchi chinensis	FooDB	FooDB
Lophius piscatorius	FooDB	USDA
Lopholatilus chamaeleonticeps	FooDB	USDA
Lota lota	FooDB	USDA
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	USDA
Lupinus albus	FooDB	USDA
Lutjanidae	FooDB	USDA
Macadamia	FooDB	USDA
Macadamia tetraphylla	FooDB	USDA
Malpighia emarginata	FooDB	USDA
Malus	FooDB	FooDB
Malus pumila	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Manihot esculenta	FooDB	USDA
Manilkara zapota	FooDB	USDA
Maranta arundinacea	FooDB	USDA
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	KNApSAcK Database	22123792
Melanogrammus aeglefinus	FooDB	USDA
Meleagris gallopavo	FooDB	USDA
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha x piperita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Merlangius merlangus	FooDB	USDA
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Micropogonias undulatus	FooDB	USDA
Microstomus kitt	FooDB	USDA
Molva molva	FooDB	USDA
Momordica charantia	FooDB	USDA
Morchellaceae	FooDB	USDA
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morone saxatilis	FooDB	USDA
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Mugil cephalus	FooDB	USDA
Musa acuminata	FooDB	USDA
Musa x paradisiaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Mytilidae	FooDB	USDA
Mytilus edulis	FooDB	USDA
Nelumbo	FooDB	USDA
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	USDA
Nephropidae	FooDB	USDA
Numida meleagris	FooDB	USDA
Nuphar lutea	FooDB	USDA
Ocimum basilicum	FooDB	USDA
Octopus vulgaris	FooDB	USDA
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	USDA
Oncorhynchus gorbuscha	FooDB	USDA
Oncorhynchus keta	FooDB	USDA
Oncorhynchus kisutch	FooDB	USDA
Oncorhynchus mykiss	FooDB	USDA
Oncorhynchus nerka	FooDB	USDA
Oncorhynchus tshawytscha	FooDB	USDA
Ophiodon elongatus	FooDB	USDA
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	USDA
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	USDA
Origanum X majoricum	FooDB	USDA
Oryza rufipogon	FooDB	USDA
Oryza sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Osmeridae	FooDB	USDA
Osmerus mordax	FooDB	USDA
Pachyrhizus erosus	FooDB	USDA
Palinuridae	FooDB	USDA
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	USDA
Paralithodes camtschaticus	FooDB	USDA
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pectinidae	FooDB	USDA
Pediomelum esculentum	FooDB	FooDB
Peprilus triacanthus	FooDB	USDA
Percoidei	FooDB	USDA
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Petasites japonicus	FooDB	USDA
Petroselinum crispum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phaseolus vulgaris	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Phasianidae	FooDB	USDA
Phasianus colchicus	FooDB	USDA
Phoenix dactylifera	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	USDA
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	USDA
Pinus	FooDB	USDA
Pinus edulis	FooDB	USDA
Piper nigrum L.	FooDB	USDA
Pistacia vera	FooDB	USDA
Pisum sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pleuronectiformes	FooDB	USDA
Pleurotus ostreatus	FooDB	USDA
Pollachius	FooDB	USDA
Pollachius pollachius	FooDB	USDA
Polygonum alpinum	FooDB	FooDB
Pomatomus saltatrix	FooDB	USDA
Portulaca oleracea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pouteria sapota	FooDB	USDA
Prunus armeniaca	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus avium	Plant	KNApSAcK
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus domestica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus dulcis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Prunus persica var. nucipersica	FooDB	USDA
Prunus persica var. persica	FooDB	USDA
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	USDA
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Psophocarpus tetragonolobus	FooDB	USDA
Punica granatum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pyrus communis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pyrus pyrifolia	FooDB	USDA
Quercus	FooDB	USDA
Raphanus sativus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Raphanus sativus var. longipinnatus	FooDB	USDA
Raphanus sativus var. sativus	FooDB	FooDB
Reinhardtius hippoglossoides	FooDB	USDA
Rheum rhabarbarum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes rubrum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ribes uva-crispa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rosa	FooDB	USDA
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	USDA
Rumex	FooDB	USDA
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	USDA
Salix pulchra	FooDB	FooDB
Salmo salar	FooDB	USDA
Salmo trutta forma trutta	FooDB	USDA
Salmonidae	FooDB	USDA
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scomberomorus cavalla	FooDB	USDA
Scomberomorus maculatus	FooDB	USDA
Scophthalmus maximus	FooDB	USDA
Scorzonera hispanica	FooDB	USDA
Sebastes	FooDB	USDA
Sebastes alutus	FooDB	USDA
Sebastes viviparus	FooDB	USDA
Secale cereale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sechium edule	FooDB	USDA
Sepiidae	FooDB	USDA
Seriola lalandi	FooDB	USDA
Sesamum indicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Sesbania bispinosa	FooDB	FooDB
Siluriformes	FooDB	USDA
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum melongena	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Solanum quitoense	FooDB	USDA
Solanum tuberosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Soleidae	FooDB	USDA
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	USDA
Spinacia oleracea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Spirulina	FooDB	USDA
Squaliformes	FooDB	USDA
Stenodus leucichthys	FooDB	USDA
Stenotomus chrysops	FooDB	USDA
Struthio camelus	FooDB	USDA
Sus scrofa domestica	FooDB	USDA
Syzygium aromaticum	FooDB	USDA
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Taraxacum officinale	FooDB	USDA
Tetragonia tetragonioides	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Teuthida	FooDB	USDA
Thelesperma	FooDB	FooDB
Theobroma cacao	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Thunnus albacares	FooDB	USDA
Thunnus thynnus	FooDB	USDA
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	USDA
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Trachinotus carolinus	FooDB	USDA
Trachurus symmetricus	FooDB	USDA
Tragopogon porrifolius	FooDB	USDA
Trigonella foenum-graecum	FooDB	FooDB
Tripterygium wilfordii	KNApSAcK Database	22123792
Trisopterus esmarkii	FooDB	USDA
Triticum	FooDB	USDA
Triticum aestivum	KNApSAcK Database	22123792
Triticum durum	FooDB	USDA
Triticum spelta	FooDB	USDA
Triticum turanicum	FooDB	USDA
Typha angustifolia	FooDB	USDA
Undaria pinnatifida	FooDB	USDA
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	USDA
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	USDA
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna aconitifolia	FooDB	USDA
Vigna angularis	FooDB	USDA
Vigna mungo	FooDB	USDA
Vigna radiata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	USDA
Vigna unguiculata ssp. cylindrica	FooDB	USDA
Vigna unguiculata ssp. unguiculata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna unguiculata var. sesquipedalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Virola surinamensis	FooDB	USDA
Vitis	FooDB	USDA
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Xanthosoma sagittifolium	FooDB	USDA
Xiphias gladius	FooDB	USDA
Zea mays L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zingiber officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Zizania	FooDB	USDA
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB
Zoarces americanus	FooDB	USDA

Species Where Detected

Species Name	Source	Reference
Escherichia coli	KNApSAcK Database	22123792
Homo sapiens (Urine)	KNApSAcK Database	22123792

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 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	551.00 to 552.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000 mg/mL	Not Available
LogP	-0.856 (est)	The Good Scents Company Information System

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

External Links

HMDB ID

HMDB0000210

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

rw1301861

References

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. [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. [PubMed:1011047 ]
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. [PubMed:10683755 ]
Guilarte TR: A radiometric microbiological assay for pantothenic acid in biological fluids. Anal Biochem. 1989 Apr;178(1):63-6. [PubMed:2499220 ]
Srinivasan V, Christensen N, Wyse BW, Hansen RG: Pantothenic acid nutritional status in the elderly--institutionalized and noninstitutionalized. Am J Clin Nutr. 1981 Sep;34(9):1736-42. [PubMed:7025609 ]
Eissenstat BR, Wyse BW, Hansen RG: Pantothenic acid status of adolescents. Am J Clin Nutr. 1986 Dec;44(6):931-7. [PubMed:3788840 ]
Dastur DK, Santhadevi N, Quadros EV, Avari FC, Wadia NH, Desai MN, Bharucha EP: The B-vitamins in malnutrition with alcoholism. A model of intervitamin relationships. Br J Nutr. 1976 Sep;36(2):143-59. [PubMed:182198 ]
Linani A, Benarous K, Bou-Salah L, Yousfi M, Goumri-Said S: Exploring Structural Mechanism of COVID-19 Treatment with Glutathione as a Potential Peptide Inhibitor to the Main Protease: Molecular Dynamics Simulation and MM/PBSA Free Energy Calculations Study. Int J Pept Res Ther. 2022;28(2):55. doi: 10.1007/s10989-022-10365-6. Epub 2022 Jan 21. [PubMed:35079241 ]

Showing NP-Card for Pantothenic acid (NP0000744)

MOL for NP0000744 (Pantothenic acid)

3D MOL for NP0000744 (Pantothenic acid)

3D SDF for NP0000744 (Pantothenic acid)

3D-SDF for NP0000744 (Pantothenic acid)

PDB for NP0000744 (Pantothenic acid)

3D PDB for NP0000744 (Pantothenic acid)

SMILES for NP0000744 (Pantothenic acid)

INCHI for NP0000744 (Pantothenic acid)

Structure for NP0000744 (Pantothenic acid)

3D Structure for NP0000744 (Pantothenic acid)