Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:48:59 UTC

HMDB ID

HMDB0000210

Secondary Accession Numbers

HMDB00210
HMDB0062717
HMDB62717

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>
HMDB0000210

> <DATABASE_NAME>
hmdb

> <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 View Stereo Labels

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 Molecular Weight

219.235

Monoisotopic Molecular Weight

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 )

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 24740205)

Excreta

Urine (PMID: 27510537)
Feces (PMID: 27543620)

Ostrich (FooDB: FOOD00422)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Quail (FooDB: FOOD00541)
Turkey (FooDB: FOOD00494)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Emu (FooDB: FOOD00360)
Guinea hen (FooDB: FOOD00373)

Swine

Domestic pig (FooDB: FOOD00536)

Bovine

Lagomorph

Mountain hare (FooDB: FOOD00581)
Rabbit (FooDB: FOOD00528)

Venison

Deer (FooDB: FOOD00524)
Elk (FooDB: FOOD00359)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Water spinach (FooDB: FOOD00977)
Swamp cabbage (FooDB: FOOD00091)
Romaine lettuce (FooDB: FOOD00888)
Corn salad (FooDB: FOOD00340)

Tuber

Fruit vegetable

Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Eggplant (FooDB: FOOD00174)
Jalapeno pepper (FooDB: FOOD00955)
Groundcherry (FooDB: FOOD00371)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)
Celery stalks (FooDB: FOOD00215)

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Tree fern (FooDB: FOOD00797)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Chinese water chestnut (FooDB: FOOD00332)
Heart of palm (FooDB: FOOD00718)
Carob (FooDB: FOOD00321)

Mushroom

Vegetable product

Other vegetable product (FooDB: FOOD00671)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Clementine (FooDB: FOOD00959)
Lemon (FooDB: FOOD00054)

Pome

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)

Drupe

Apricot (FooDB: FOOD00144)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)

Berry

Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Grape (FooDB: FOOD00369)
Green plum (FooDB: FOOD00979)
Monk fruit (FooDB: FOOD00983)
Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Red raspberry (FooDB: FOOD00162)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Highbush blueberry (FooDB: FOOD00191)
Saskatoon berry (FooDB: FOOD00884)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Nut

Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Mixed nuts (FooDB: FOOD00771)

Cereal and cereal product

Other bread (FooDB: FOOD00269)
Potato bread (FooDB: FOOD00811)

Bread products

Other bread product (FooDB: FOOD00805)

Flat bread

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Cucumber (FooDB: FOOD00065)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Wax gourd (FooDB: FOOD00499)
Horned melon (FooDB: FOOD00761)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Towel gourd (FooDB: FOOD00492)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Distilled beverage

Vodka (FooDB: FOOD00622)
Spirit (FooDB: FOOD00276)
Gin (FooDB: FOOD00625)
Liquor (FooDB: FOOD00616)
Rum (FooDB: FOOD00629)
Whisky (FooDB: FOOD00623)

Other beverage

Fortified wines

Water

Water (FooDB: FOOD00664)

Nutritional beverage

Nutritional drink (FooDB: FOOD00754)
Energy drink (FooDB: FOOD00703)

Alcoholic beverage

Cocktail (FooDB: FOOD00739)
Other alcoholic beverage (FooDB: FOOD00278)

Aquatic origin

Crustacean

Fish

Atlantic herring (FooDB: FOOD00292)
Atlantic pollock (FooDB: FOOD00295)
Atlantic wolffish (FooDB: FOOD00296)
Striped bass (FooDB: FOOD00298)
Northern bluefin tuna (FooDB: FOOD00305)
Bluefish (FooDB: FOOD00306)
Burbot (FooDB: FOOD00313)
American butterfish (FooDB: FOOD00315)
Common carp (FooDB: FOOD00322)
Channel catfish (FooDB: FOOD00324)
Cisco (FooDB: FOOD00334)
Pacific cod (FooDB: FOOD00337)
Atlantic cod (FooDB: FOOD00338)
Atlantic croaker (FooDB: FOOD00345)
Cusk (FooDB: FOOD00346)
Freshwater drum (FooDB: FOOD00352)
Freshwater eel (FooDB: FOOD00357)
European anchovy (FooDB: FOOD00362)
Turbot (FooDB: FOOD00364)
Florida pompano (FooDB: FOOD00366)
Greenland halibut/turbot (FooDB: FOOD00370)
Grouper (FooDB: FOOD00372)
Hippoglossus (Common halibut) (FooDB: FOOD00375)
Pacific jack mackerel (FooDB: FOOD00383)
King mackerel (FooDB: FOOD00392)
Common ling (FooDB: FOOD00397)
Lingcod (FooDB: FOOD00398)
Milkfish (FooDB: FOOD00408)
Monkfish (FooDB: FOOD00409)
Striped mullet (FooDB: FOOD00412)
Ocean pout (FooDB: FOOD00417)
Pacific herring (FooDB: FOOD00424)
Pacific rockfish (FooDB: FOOD00426)
Northern pike (FooDB: FOOD00431)
Rainbow smelt (FooDB: FOOD00443)
Rainbow trout (FooDB: FOOD00444)
Orange roughy (FooDB: FOOD00448)
Sablefish (FooDB: FOOD00449)
Pink salmon (FooDB: FOOD00450)
Chum salmon (FooDB: FOOD00451)
Coho salmon (FooDB: FOOD00452)
Sockeye salmon (FooDB: FOOD00453)
Chinook salmon (FooDB: FOOD00454)
Atlantic salmon (FooDB: FOOD00455)
Spanish mackerel (FooDB: FOOD00460)
Scup (FooDB: FOOD00463)
Sea trout (FooDB: FOOD00468)
American shad (FooDB: FOOD00470)
Shark (FooDB: FOOD00471)
Sheefish (FooDB: FOOD00472)
Sheepshead (FooDB: FOOD00474)
Skipjack tuna (FooDB: FOOD00476)
Snapper (FooDB: FOOD00477)
Greater sturgeon (FooDB: FOOD00483)
White sucker (FooDB: FOOD00484)
Pumpkinseed sunfish (FooDB: FOOD00486)
Swordfish (FooDB: FOOD00487)
Tilefish (FooDB: FOOD00490)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Yellowfin tuna (FooDB: FOOD00511)
Yellowtail amberjack (FooDB: FOOD00512)
Pollock (FooDB: FOOD00513)
Gadus (Common cod) (FooDB: FOOD00515)
Atlantic halibut (FooDB: FOOD00516)
Pacific halibut (FooDB: FOOD00517)
Percoidei (Bass and others) (FooDB: FOOD00526)
Flatfish (FooDB: FOOD00535)
Spot croaker (FooDB: FOOD00557)
Anchovy (FooDB: FOOD00566)
Carp bream (FooDB: FOOD00568)
Sturgeon (FooDB: FOOD00570)
Anguilliformes (FooDB: FOOD00577)
Gadiformes (FooDB: FOOD00580)
Lemon sole (FooDB: FOOD00583)
Norway pout (FooDB: FOOD00590)
Pacific ocean perch (FooDB: FOOD00598)
True sole (FooDB: FOOD00604)
Catfish (FooDB: FOOD00605)
Cichlidae (Tilapia) (FooDB: FOOD00699)
Japanese sea bass (FooDB: FOOD00974)
Haddock (FooDB: FOOD00374)
Norway haddock (FooDB: FOOD00588)
Blue whiting (FooDB: FOOD00567)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Charr (FooDB: FOOD00571)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Garfish (FooDB: FOOD00579)
Lake trout (FooDB: FOOD00582)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Perciformes (FooDB: FOOD00527)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
Thunnus (FooDB: FOOD00607)
Atlantic menhaden (FooDB: FOOD00560)
Dolphin fish (FooDB: FOOD00351)
Atlantic mackerel (FooDB: FOOD00293)
Painted comber (FooDB: FOOD00294)
Walleye (FooDB: FOOD00496)
Alaska pollock (FooDB: FOOD00497)
Pacific sardine (FooDB: FOOD00461)
Albacore tuna (FooDB: FOOD00514)
Smelt (FooDB: FOOD00519)

Mollusk

Blue mussel (FooDB: FOOD00304)
Common octopus (FooDB: FOOD00339)
Cuttlefish (FooDB: FOOD00347)
Eastern oyster (FooDB: FOOD00356)
Pacific oyster (FooDB: FOOD00425)
Scallop (FooDB: FOOD00462)
Whelk (FooDB: FOOD00500)
Squid (FooDB: FOOD00532)
Marine mussel (FooDB: FOOD00587)
True oyster (FooDB: FOOD00592)
Snail (FooDB: FOOD00603)
Abalone (FooDB: FOOD00279)
Bivalvia (Clam, Mussel, Oyster) (FooDB: FOOD00531)

Seaweed

Roe

Roe (FooDB: FOOD00698)

Bivalvia

Clam (FooDB: FOOD00952)

Fish product

Other fish product (FooDB: FOOD00665)

Amphibian

True frog (FooDB: FOOD00578)

Pinniped

Cetacean

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)
Beluga whale (FooDB: FOOD00300)

Confectionery

Other confectionery

Honey (FooDB: FOOD00626)
Marzipan (FooDB: FOOD00644)
Nougat (FooDB: FOOD00634)
Toffee (FooDB: FOOD00635)
Meringue (FooDB: FOOD00680)
Icing (FooDB: FOOD00700)

Chocolate spread (FooDB: FOOD00676)
Dulce de leche (FooDB: FOOD00714)

Milk dessert

Sweet custard (FooDB: FOOD00716)
Junket (FooDB: FOOD00726)

Milk and milk product

Other milk product

Fermented milk

Fermented milk product

Unfermented milk

Milk (Other mammals) (FooDB: FOOD00690)
Milk (Human) (FooDB: FOOD00666)
Milk (Cow) (FooDB: FOOD00618)
Cow milk, pasteurized, vitamin A + D added, 0% fat (FooDB: FOOD00889)
Cow milk, pasteurized, vitamin A + D added, 1% fat (FooDB: FOOD00890)
Cow milk, pasteurized, vitamin A + D added, 2% fat (FooDB: FOOD00891)
Cow milk, pasteurized, vitamin D added, 3.25% fat (FooDB: FOOD00892)

Fat and oil

Animal fat

Vegetable fat

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)
Shortening (FooDB: FOOD00783)

Fish oil (FooDB: FOOD00990)

Cocoa and cocoa product

Cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Baking good

Substitute

Seasoning

Vinegar (FooDB: FOOD00628)
Salt (FooDB: FOOD00647)

Sugar

Sugar (FooDB: FOOD00651)

Dressing

Salad dressing (FooDB: FOOD00645)

Condiment

Sauce

Sauce (FooDB: FOOD00646)

Wrapper

Baby food

Baby food (FooDB: FOOD00668)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Dish

Ground meat

Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)
Meatloaf (FooDB: FOOD00737)
Cold cut (FooDB: FOOD00770)

Succotash (FooDB: FOOD00794)
Hushpuppy (FooDB: FOOD00762)

Jewish cuisine

Gefilte fish (FooDB: FOOD00833)

Tex-mex cuisine

Chili (FooDB: FOOD00707)
Burrito (FooDB: FOOD00704)
Nachos (FooDB: FOOD00710)
Taco (FooDB: FOOD00708)

Levantine cuisine

Hummus (FooDB: FOOD00845)

Sandwich

Berber cuisine

Couscous (FooDB: FOOD00740)

Mexican cuisine

Asian cuisine

Egg roll (FooDB: FOOD00717)

Latin american cuisine

Tamale (FooDB: FOOD00795)
Empanada (FooDB: FOOD00830)
Pupusa (FooDB: FOOD00829)
Arepa (FooDB: FOOD00831)

Coffee and coffee product

Coffee

Coffee product

Coffee mocha (FooDB: FOOD00743)

Snack

Egg

Eggs (FooDB: FOOD00619)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

anti-allergic agent (HMDB: HMDB0062717)

Biological role

anti arthritic (HMDB: HMDB0062717)
anti cephalagic (HMDB: HMDB0062717)
anti claudificant (HMDB: HMDB0062717)
anti dermatitic (HMDB: HMDB0062717)
anti fatigue (HMDB: HMDB0062717)
anti hypercholesterolemic (HMDB: HMDB0062717)
anti ielus (HMDB: HMDB0062717)
anti insomniac (HMDB: HMDB0062717)
anti rheumatitic (HMDB: HMDB0062717)
cancer preventive (HMDB: HMDB0062717)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Astarita_neg	143.3	30932474
[M+H]+	Astarita_pos	145.3	30932474
[M+H]+	MetCCS_test_pos	148.126	30932474
[M-H]-	Not Available	147.7	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001836
[M+H]+	Not Available	150.167	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001836

Predicted Molecular 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	152.122	31661259
DarkChem	[M-H]-	147.424	31661259
AllCCS	[M+H]+	149.659	32859911
AllCCS	[M-H]-	149.176	32859911
DeepCCS	[M+H]+	149.889	30932474
DeepCCS	[M-H]-	147.531	30932474
DeepCCS	[M-2H]-	180.742	30932474
DeepCCS	[M+Na]+	155.982	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pantothenic acid	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	3233.2	Standard polar	33892256
Pantothenic acid	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	1681.6	Standard non polar	33892256
Pantothenic acid	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O	1938.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pantothenic acid,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O	1910.3	Semi standard non polar	33892256
Pantothenic acid,1TMS,isomer #2	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O	1880.7	Semi standard non polar	33892256
Pantothenic acid,1TMS,isomer #3	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C	1919.7	Semi standard non polar	33892256
Pantothenic acid,1TMS,isomer #4	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C	1902.5	Semi standard non polar	33892256
Pantothenic acid,2TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O	1944.7	Semi standard non polar	33892256
Pantothenic acid,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C	1962.8	Semi standard non polar	33892256
Pantothenic acid,2TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C	1969.1	Semi standard non polar	33892256
Pantothenic acid,2TMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	1952.0	Semi standard non polar	33892256
Pantothenic acid,2TMS,isomer #5	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	1933.3	Semi standard non polar	33892256
Pantothenic acid,2TMS,isomer #6	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1942.4	Semi standard non polar	33892256
Pantothenic acid,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C	1977.5	Semi standard non polar	33892256
Pantothenic acid,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C	1977.9	Semi standard non polar	33892256
Pantothenic acid,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1997.8	Semi standard non polar	33892256
Pantothenic acid,3TMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1952.3	Semi standard non polar	33892256
Pantothenic acid,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1989.4	Semi standard non polar	33892256
Pantothenic acid,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2033.3	Standard non polar	33892256
Pantothenic acid,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1904.9	Standard polar	33892256
Pantothenic acid,1TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O	2159.0	Semi standard non polar	33892256
Pantothenic acid,1TBDMS,isomer #2	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O	2138.0	Semi standard non polar	33892256
Pantothenic acid,1TBDMS,isomer #3	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	2168.3	Semi standard non polar	33892256
Pantothenic acid,1TBDMS,isomer #4	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	2148.2	Semi standard non polar	33892256
Pantothenic acid,2TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O	2389.1	Semi standard non polar	33892256
Pantothenic acid,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	2440.6	Semi standard non polar	33892256
Pantothenic acid,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	2444.7	Semi standard non polar	33892256
Pantothenic acid,2TBDMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	2417.5	Semi standard non polar	33892256
Pantothenic acid,2TBDMS,isomer #5	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	2424.7	Semi standard non polar	33892256
Pantothenic acid,2TBDMS,isomer #6	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2422.0	Semi standard non polar	33892256
Pantothenic acid,3TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)O[Si](C)(C)C(C)(C)C	2639.0	Semi standard non polar	33892256
Pantothenic acid,3TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O)[Si](C)(C)C(C)(C)C	2668.3	Semi standard non polar	33892256
Pantothenic acid,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.7	Semi standard non polar	33892256
Pantothenic acid,3TBDMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.6	Semi standard non polar	33892256
Pantothenic acid,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2871.2	Semi standard non polar	33892256
Pantothenic acid,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2740.6	Standard non polar	33892256
Pantothenic acid,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2438.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pantothenic acid GC-MS (3 TMS)	splash10-0zfu-1950000000-e17ccf50735fd5171fc4	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenic acid GC-MS (4 TMS)	splash10-0f6t-3921000000-6a2222a87b5ffd328cee	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenic acid GC-EI-TOF (Non-derivatized)	splash10-0udi-0920000000-9785638e8fe83ade2497	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenic acid GC-EI-TOF (Non-derivatized)	splash10-0zfr-0920000000-5f3d78d9671cf3e9e436	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenic acid GC-EI-TOF (Non-derivatized)	splash10-0udi-0910000000-1ad24073d09589d69733	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-8910000000-e9fba0c36e325b52e91f	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00fs-9665200000-38141a3794d53c37aba5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOF	splash10-014i-0090000000-4077cb3290a3d501c967	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOF	splash10-000j-9520000000-21cefac627d830ed5bbf	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOF	splash10-000j-9400000000-d7cac2e845877b5d4c45	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOF	splash10-00di-9000000000-a56de6ea4cc94ead9287	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , negative-QTOF	splash10-00di-9000000000-958b1047fc59d5fa55ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-IT , negative-QTOF	splash10-000i-9100000000-5cf3012f98b80b72b87c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , negative-QTOF	splash10-00ks-9330000000-5220625c440a0e4d0e1a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , negative-QTOF	splash10-00ks-9330000000-da413d79b085b05c74fa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid , negative-QTOF	splash10-000j-9410000000-e4934ca5cda48554f8bc	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOF	splash10-00di-0090000000-d74155da6ca6fff432c5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOF	splash10-0006-9560000000-663aa7cea0b521907df1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOF	splash10-006x-9200000000-475c18425c9352988ee1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOF	splash10-01bc-9000000000-afcfa162e86332d3cfa2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QQ , positive-QTOF	splash10-014i-9000000000-421f28522574e5fa8eae	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-IT , positive-QTOF	splash10-0f6x-9470000000-cfd10935dbbb59770f3f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOF	splash10-00di-0090000000-460a4bec2421708c0e18	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOF	splash10-00di-2190000000-6eec23d0d7031fc1e28b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOF	splash10-00dl-9460000000-a6391c9eace085a7cd68	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenic acid LC-ESI-QTOF , positive-QTOF	splash10-006x-9450000000-f677ff82e7d7f3f58ba1	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenic acid 10V, Positive-QTOF	splash10-0fe0-9230000000-5d3b471f56b2c2e5535b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenic acid 20V, Positive-QTOF	splash10-00dr-9200000000-12b30ec690e561fbee15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenic acid 40V, Positive-QTOF	splash10-006x-9000000000-167b8eb76324b5c3850a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenic acid 10V, Negative-QTOF	splash10-014i-3790000000-e2e626db270df267d7db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenic acid 20V, Negative-QTOF	splash10-0fki-7910000000-01cff3f952409e9e9550	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenic acid 40V, Negative-QTOF	splash10-00di-9200000000-a56f834482e2844f6924	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2018-05-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Mitochondria

Biospecimen Locations

Blood
Breast Milk
Cerebrospinal Fluid (CSF)
Feces
Saliva
Urine

Tissue Locations

Liver
Placenta
Prostate

Pathways

Name	SMPDB/PathBank	KEGG
beta-Alanine metabolism	Not Available
Pantothenate and CoA Biosynthesis
GABA-Transaminase Deficiency		Not Available
Ureidopropionase Deficiency		Not Available
Carnosinuria, carnosinemia		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24740205	details
Blood	Detected and Quantified	2.86 +/- 0.94 uM	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	4.91 +/- 0.38 uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	3.6 (1.8-6.8) uM	Newborn (0-30 days old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	1.3 (0.66-2.6) uM	Children (1-13 years old)	Both	Normal	Geigy Scientific ...	details
Blood	Detected and Quantified	0.30-1.80 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Breast Milk	Detected and Quantified	14.7 +/- 7.3 uM	Adult (>18 years old)	Female	Normal	24027187	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	4.13 (0.46-7.8) uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	1.0 +/- 0.068 uM	Adult (>18 years old)	Not Specified	Normal	182198	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	2.37 (0.46-7.8) uM	Adult (>18 years old)	Both	Normal	Geigy Scientific ...	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details
Feces	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	20669995	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	23940645	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	28587349	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Available	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21330412	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Normal	27609529	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Not Specified	Normal	24628373	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Male	Normal	22308371	details
Saliva	Detected and Quantified	0.433 +/- 0.189 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	6.313 +/- 4.243 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Normal	Analysis of 30 no...	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	21389975	details
Urine	Detected and Quantified	1.0 +/- 0.63 umol/mmol creatinine	Children (1-13 years old)	Both	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	2.7 +/- 0.9 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	1.2 +/- 0.4 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	Geigy Scientific ...	details
Urine	Detected and Quantified	1.9 (0.6-4.4) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	0.773 +/- 0.367 umol/mmol creatinine	Children (1 - 13 years old)	Both	Normal	20576202	details
Urine	Detected and Quantified	1.100 +/- 0.347 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	20502474	details
Urine	Detected and Quantified	11.16 +/- 8.88 umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	2026685	details
Urine	Detected and Quantified	20-50 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	31506554	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal adenoma	27510537	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.96 +/- 0.47 uM	Adult (>18 years old)	Not Specified	Alcoholism	182198	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.80 +/- 0.08 uM	Adult (>18 years old)	Not Specified	Alcoholism	182198	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	23940645	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	obese	26505825	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Irritable bowel syndrome	21330412	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Crohns disease	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Ulcerative colitis	27609529	details
Feces	Detected but not Quantified	Not Quantified	Children (6 - 18 years old)	Not Specified	Unclassified IBD	27609529	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	28587349	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	23940645	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal adenoma	27510537	details
Urine	Detected and Quantified	6.766 +/- 7.862 umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	Analysis of 30 no...	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Bladder cancer	28157703	details

Associated Disorders and Diseases

Disease References

Alcoholism
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 ]
Irritable bowel syndrome
Ponnusamy K, Choi JN, Kim J, Lee SY, Lee CH: Microbial community and metabolomic comparison of irritable bowel syndrome faeces. J Med Microbiol. 2011 Jun;60(Pt 6):817-27. doi: 10.1099/jmm.0.028126-0. Epub 2011 Feb 17. [PubMed:21330412 ]
Colorectal cancer
Weir TL, Manter DK, Sheflin AM, Barnett BA, Heuberger AL, Ryan EP: Stool microbiome and metabolome differences between colorectal cancer patients and healthy adults. PLoS One. 2013 Aug 6;8(8):e70803. doi: 10.1371/journal.pone.0070803. Print 2013. [PubMed:23940645 ] Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ] Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ] Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ] Wang X, Wang J, Rao B, Deng L: Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals. Exp Ther Med. 2017 Jun;13(6):2848-2854. doi: 10.3892/etm.2017.4367. Epub 2017 Apr 20. [PubMed:28587349 ]
Obesity
Haro C, Montes-Borrego M, Rangel-Zuniga OA, Alcala-Diaz JF, Gomez-Delgado F, Perez-Martinez P, Delgado-Lista J, Quintana-Navarro GM, Tinahones FJ, Landa BB, Lopez-Miranda J, Camargo A, Perez-Jimenez F: Two Healthy Diets Modulate Gut Microbial Community Improving Insulin Sensitivity in a Human Obese Population. J Clin Endocrinol Metab. 2016 Jan;101(1):233-42. doi: 10.1210/jc.2015-3351. Epub 2015 Oct 27. [PubMed:26505825 ]
Crohn's disease
Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Ulcerative colitis
Kolho KL, Pessia A, Jaakkola T, de Vos WM, Velagapudi V: Faecal and Serum Metabolomics in Paediatric Inflammatory Bowel Disease. J Crohns Colitis. 2017 Mar 1;11(3):321-334. doi: 10.1093/ecco-jcc/jjw158. [PubMed:27609529 ]
Eosinophilic esophagitis
Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.

Associated OMIM IDs

114500 (Colorectal cancer)
601665 (Obesity)
266600 (Crohn's disease)
610247 (Eosinophilic esophagitis)

External Links

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

VMH ID

PNTO_R

MarkerDB ID

MDB00013423

Good Scents ID

Not Available

References

Synthesis Reference

Kataoka, Michihiko; Shimizu, Sakayu; Doi, Yukiko; Yamada, Hideaki. Stereospecific reduction of ethyl 2'-ketopantothenate to ethyl D-(+)-pantothenate with microbial cells as a catalyst. Applied and Environmental Microbiology (1990), 56(11), 3595-7.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
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. [PubMed:2026685 ]
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 ]
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. [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 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

Enzymes

Enzyme Details

1. Pantothenate kinase 4

General function:: Involved in pantothenate kinase activity
Specific function:: Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
Gene Name:: PANK4
Uniprot ID:: Q9NVE7
Molecular weight:: 85990.12

Reactions

Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenate	details

Enzyme Details

2. Pantothenate kinase 2, mitochondrial

General function:: Involved in pantothenate kinase activity
Specific function:: May be the master regulator of the CoA biosynthesis (By similarity).
Gene Name:: PANK2
Uniprot ID:: Q9BZ23
Molecular weight:: 30753.12

Reactions

Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenate	details

Enzyme Details

3. Pantothenate kinase 1

General function:: Involved in pantothenate kinase activity
Specific function:: Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
Gene Name:: PANK1
Uniprot ID:: Q8TE04
Molecular weight:: 35578.965

Reactions

Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenate	details

Enzyme Details

4. Pantothenate kinase 3

General function:: Involved in pantothenate kinase activity
Specific function:: Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
Gene Name:: PANK3
Uniprot ID:: Q9H999
Molecular weight:: 41093.695

Reactions

Adenosine triphosphate + Pantothenic acid → ADP + D-4'-Phosphopantothenate	details

Enzyme Details

5. Pantetheinase

General function:: Involved in hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
Specific function:: Amidohydrolase that hydrolyzes specifically one of the carboamide linkages in D-pantetheine thus recycling pantothenic acid (vitamin B5) and releasing cysteamine.
Gene Name:: VNN1
Uniprot ID:: O95497
Molecular weight:: 57011.16

Reactions

Pantetheine + Water → Pantothenic acid + Cysteamine	details

Enzyme Details

6. Vascular non-inflammatory molecule 2

General function:: Not Available
Specific function:: Amidohydrolase that hydrolyzes specifically one of the carboamide linkages in D-pantetheine thus recycling pantothenic acid (vitamin B5) and releasing cysteamine. Involved in the thymus homing of bone marrow cells. May regulate beta-2 integrin-mediated cell adhesion, migration and motility of neutrophil.
Gene Name:: VNN2
Uniprot ID:: O95498
Molecular weight:: 33256.93

Reactions

Pantetheine + Water → Pantothenic acid + Cysteamine	details

Enzyme Details

7. Vascular non-inflammatory molecule 3

General function:: Not Available
Specific function:: Amidohydrolase that hydrolyzes specifically one of the carboamide linkages in D-pantetheine thus recycling pantothenic acid (vitamin B5) and releasing cysteamine.
Gene Name:: VNN3
Uniprot ID:: Q9NY84
Molecular weight:: Not Available

Reactions

Pantetheine + Water → Pantothenic acid + Cysteamine	details

Showing metabocard for Pantothenic acid (HMDB0000210)

MOL for HMDB0000210 (Pantothenic acid)

3D MOL for HMDB0000210 (Pantothenic acid)

3D SDF for HMDB0000210 (Pantothenic acid)

3D-SDF for HMDB0000210 (Pantothenic acid)

PDB for HMDB0000210 (Pantothenic acid)

3D PDB for HMDB0000210 (Pantothenic acid)

SMILES for HMDB0000210 (Pantothenic acid)

INCHI for HMDB0000210 (Pantothenic acid)

Structure for HMDB0000210 (Pantothenic acid)

3D Structure for HMDB0000210 (Pantothenic acid)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions