MiMeDB: Showing metabocard for Pantothenic acid (MMDBc0000069)

Not Available

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:29:15 UTC

Update Date

2024-10-09 22:48:47 UTC

Metabolite ID

MMDBc0000069

Metabolite Identification

Common Name

Pantothenic acid

Description

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

Structure

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

HMDB0000210
     RDKit          3D
Pantothenic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5084   -0.2236   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.1990    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.2371    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.0823    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -2.4185    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.5378   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3667    0.4409   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.6792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5365    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.1857   -1.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.0855   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4129    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.3039    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.7546    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.3492    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.2871   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.3490    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.2454   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.3800    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.5363    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.9425   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.9441    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.7489    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.5986    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.5176   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3238   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.9141   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7527   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.9579   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.2014    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.4715    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    1.6733    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  6
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

      
  Mrv1652309032023572D          

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

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

> <INCHI_KEY>
GHOKWGTUZJEAQD-ZETCQYMHSA-N

> <FORMULA>
C9H17NO5

> <MOLECULAR_WEIGHT>
219.235

> <EXACT_MASS>
219.110672659

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.987799216909416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.3553751066666662

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.685728183953426

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3547414254714205

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7860052632571373

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
51.511100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-pantothenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000210
     RDKit          3D
Pantothenic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5084   -0.2236   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.1990    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.2371    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.0823    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -2.4185    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.5378   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3667    0.4409   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.6792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5365    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.1857   -1.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.0855   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4129    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.3039    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.7546    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.3492    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.2871   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.3490    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.2454   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.3800    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.5363    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.9425   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.9441    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.7489    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.5986    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.5176   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3238   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.9141   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7527   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.9579   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.2014    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.4715    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    1.6733    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  6
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  N   UNK     0      30.722  -7.982   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      29.389  -7.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.055  -7.982   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.388  -7.982   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.722  -7.212   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      28.055  -9.522   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      29.389  -5.672   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      24.054  -7.212   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.056  -7.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.390  -7.982   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.724  -7.212   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      34.724  -5.672   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.057  -7.982   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.952  -5.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.492  -5.879   0.000  0.00  0.00           C+0
CONECT    1    9    2                                                       
CONECT    2    1    7    3                                                  
CONECT    3    2    6    5                                                  
CONECT    4    8    5                                                       
CONECT    5    3    4   14   15                                             
CONECT    6    3                                                            
CONECT    7    2                                                            
CONECT    8    4                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    5                                                            
CONECT   15    5                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

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

HMDB0000210
     RDKit          3D
Pantothenic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
   -3.5084   -0.2236   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594   -0.1990    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267    1.2371    0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.0823    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -2.4185    1.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1597   -0.5378   -1.0827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3667    0.4409   -2.0731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -0.6792   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5365    0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.1857   -1.3367 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    0.0855   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.4129    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    0.3039    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.7546    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    1.3492    1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.2871   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    0.3490    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -1.2454   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435    1.3800    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    1.5363    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.9425   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214   -0.9441    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -0.7489    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.5986    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -1.5176   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.3238   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.9141   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    0.7527   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -0.9579   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.2014    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    1.4715    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8164    1.6733    1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  6 25  1  6
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
M  END

Synonyms

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

Molecular Formula

C₉H₁₇NO₅

Average Mass

219.235

Monoisotopic Mass

219.110672659

IUPAC Name

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

Traditional Name

(+)-pantothenic acid

CAS Registry Number

79-83-4

SMILES

CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O

InChI Identifier

InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

InChI Key

GHOKWGTUZJEAQD-ZETCQYMHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

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

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	60.5 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.4	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.51 m³·mol⁻¹	ChemAxon
Polarizability	21.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0zfu-1950000000-e17ccf50735fd5171fc4	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0f6t-3921000000-6a2222a87b5ffd328cee	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0920000000-9785638e8fe83ade2497	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0zfr-0920000000-5f3d78d9671cf3e9e436	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0910000000-1ad24073d09589d69733	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-8910000000-e9fba0c36e325b52e91f	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00fs-9665200000-38141a3794d53c37aba5	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0090000000-4077cb3290a3d501c967	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000j-9520000000-21cefac627d830ed5bbf	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-000j-9400000000-d7cac2e845877b5d4c45	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-a56de6ea4cc94ead9287	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-9000000000-958b1047fc59d5fa55ab	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-000i-9100000000-5cf3012f98b80b72b87c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00ks-9330000000-5220625c440a0e4d0e1a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-00ks-9330000000-da413d79b085b05c74fa	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-000j-9410000000-e4934ca5cda48554f8bc	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-0090000000-d74155da6ca6fff432c5	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9560000000-663aa7cea0b521907df1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-006x-9200000000-475c18425c9352988ee1	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01bc-9000000000-afcfa162e86332d3cfa2	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-421f28522574e5fa8eae	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-0f6x-9470000000-cfd10935dbbb59770f3f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0090000000-460a4bec2421708c0e18	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-2190000000-6eec23d0d7031fc1e28b	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00dl-9460000000-a6391c9eace085a7cd68	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-006x-9450000000-f677ff82e7d7f3f58ba1	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fe0-9230000000-5d3b471f56b2c2e5535b	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9200000000-12b30ec690e561fbee15	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-167b8eb76324b5c3850a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3790000000-e2e626db270df267d7db	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fki-7910000000-01cff3f952409e9e9550	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-a56f834482e2844f6924	2016-08-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)		2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)		2018-05-25	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2018-05-25	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Mitochondria

Biospecimen Locations

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

Tissue Locations

Liver
Placenta
Prostate

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Data Source	Reference
MMDBr0001963	Palmityl-CoA	Cysteamine	Not Available	VMH; KEGG	30371894
MMDBr0001964	Pantothenic acid	D-4'-Phosphopantothenate	pantothenate kinase 2	VMH	11479594 11923312 12554685
MMDBr0007207	beta-Alanine	Pantothenic acid	Not Available	VMH	30371894
MMDBr0007533	Pantothenic acid	D-4'-Phosphopantothenate	Not Available	VMH; KEGG	30371894

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota	Apicomplexa	1		Microbial culture
Bacteria	Firmicutes	779	Human ; Human feces; Goat feces; Sheep feces; Human saliva; Human mucosa; Human supragingival plaque; Human subgingival plaque; Human sputum; Human stool; Human urine; Human vaginal fluid; Human pleural fluid plaque; Pig ; Cattle ; Catfish	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Proteobacteria	638	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human mucosa; Human supragingival plaque; Human saliva; Human subgingival plaque; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; River trout ; Cattle ; Rat ; Turkey ; Sheep ; Lion ; Chicken ; Dog	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Actinobacteria	245	Human ; Human feces; Human stool; Human saliva; Human mucosa; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human supragingival plaque; Human subgingival plaque; Cattle	Microbial culture; Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Verrucomicrobia	3	Human feces; Human stool; Human ; Human urine	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Archaea	Euryarchaeota	11	Human feces; Human	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Bacteroidetes	166	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human subgingival plaque; Human supragingival plaque; Human urine	Metabolic reconstruction
Bacteria	Synergistetes	7	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	13	Human feces; Human	Metabolic reconstruction
Archaea	Thaumarchaeota	2		Metabolic reconstruction
Bacteria	Fusobacteria	39	Human feces; Human	Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	12	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	3	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	2		Metabolic reconstruction
Bacteria	Acidobacteria	3
Bacteria	Aquificae	3
Bacteria	Chloroflexi	10
Bacteria	Chlorobi	11
Bacteria	Deinococcus-thermus	4
Bacteria	Elusimicrobia	2
Bacteria	Thermotogae	10
Eukaryota/Fungi	Ascomycota	3	Human feces; Human saliva	Unknown
Bacteria	Nitrospirae	1
Bacteria	Cyanobacteria	26
Bacteria	nah	1
Bacteria	Dictyoglomi	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Spirulina	FooDB	Manually Annotated
Animal	Lota lota	FooDB	Manually Annotated
Animal	Porphyra umbilicalis	FooDB	Manually Annotated
Animal	Chondrus crispus	FooDB	Manually Annotated
Animal	Laminaria	FooDB	Manually Annotated
Animal	Strombidae	FooDB	Manually Annotated
Animal	Haliotis	FooDB	Manually Annotated
Animal	Clupea harengus harengus	FooDB	Manually Annotated
Animal	Undaria pinnatifida	FooDB	Manually Annotated
Animal	Peprilus triacanthus	FooDB	Manually Annotated
Animal	Rhodophyta	FooDB	Manually Annotated
Animal	Myoxocephalus	FooDB	Manually Annotated
Animal	Eucheuma	FooDB	Manually Annotated
Animal	Saccharina japonica	FooDB	Manually Annotated
Plant	Pyrus pyrifolia	FooDB	Manually Annotated
Plant	Wasabia japonica	FooDB	Manually Annotated
Plant	Brassica oleracea var. capitata	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. cylindrica	FooDB	Manually Annotated
Plant	Vaccinium uliginosum	FooDB	Manually Annotated
Plant	Viburnum edule	FooDB	Manually Annotated
Plant	Theobroma grandiflorum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Citrus japonica	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. lycopersicum	FooDB	Manually Annotated
Plant	Flammulina velutipes	FooDB	Manually Annotated
Plant	Vaccinium myrtillus	FooDB	Manually Annotated
Plant	Syzygium aromaticum	FooDB	Manually Annotated
Plant	Raphanus sativus var. sativus	FooDB	Manually Annotated
Plant	Ginkgo biloba	FooDB	Manually Annotated
Plant	Prunus persica var. persica	FooDB	Manually Annotated
Plant	Pouteria sapota	FooDB	Manually Annotated
Plant	Camellia sinensis	FooDB	Manually Annotated
Plant	Phaseolus vulgaris	FooDB	Manually Annotated
Plant	Vicia faba	FooDB	Manually Annotated
Plant	Prunus avium	FooDB	Manually Annotated
Plant	Daucus carota ssp. sativus	FooDB	Manually Annotated
Plant	Raphanus sativus var. niger	FooDB	Manually Annotated
Plant	Piper nigrum	FooDB	Manually Annotated
Plant	Photinia melanocarpa	FooDB	Manually Annotated
Plant	Rubus ursinus x idaeus	FooDB	Manually Annotated
Plant	Dioscorea	FooDB	Manually Annotated
Plant	Momordica charantia	FooDB	Manually Annotated
Plant	Origanum vulgare	FooDB	Manually Annotated
Plant	Cirsium	FooDB	Manually Annotated
Plant	Dysphania ambrosioides	FooDB	Manually Annotated
Plant	Opuntia	FooDB	Manually Annotated
Plant	Castanea	FooDB	Manually Annotated
Plant	Salix pulchra	FooDB	Manually Annotated
Plant	Vitis vinifera	FooDB	Manually Annotated
Plant	Capsicum annuum	FooDB	Manually Annotated
Plant	Pleurotus ostreatus	FooDB	Manually Annotated
Plant	Nuphar lutea	FooDB	Manually Annotated
Plant	Vaccinium ovatum	FooDB	Manually Annotated
Plant	Colocasia esculenta	FooDB	Manually Annotated
Plant	Syzygium jambos	FooDB	Manually Annotated
Plant	Thymus pulegioides	FooDB	Manually Annotated
Plant	Anthriscus cerefolium	FooDB	Manually Annotated
Plant	Pachyrhizus erosus	FooDB	Manually Annotated
Plant	Mespilus germanica	FooDB	Manually Annotated
Plant	Lupinus albus	FooDB	Manually Annotated
Plant	Citrus maxima	FooDB	Manually Annotated
Plant	Brassica rapa var. perviridis	FooDB	Manually Annotated
Plant	Cichorium endivia	FooDB	Manually Annotated
Plant	Myristica fragrans	FooDB	Manually Annotated
Plant	Elaeis	FooDB	Manually Annotated
Plant	Cinnamomum	FooDB	Manually Annotated
Plant	Solanum melongena	FooDB	Manually Annotated
Plant	Feijoa sellowiana	FooDB	Manually Annotated
Plant	Salvia elegans	FooDB	Manually Annotated
Plant	Mentha	FooDB	Manually Annotated
Plant	Ribes uva-crispa	FooDB	Manually Annotated
Plant	Mentha aquatica	FooDB	Manually Annotated
Plant	Fagus	FooDB	Manually Annotated
Plant	Brassica oleracea var. italica	FooDB	Manually Annotated
Plant	Phaseolus coccineus	FooDB	Manually Annotated
Plant	Crocus sativus	FooDB	Manually Annotated
Plant	Vaccinium	FooDB	Manually Annotated
Plant	Cydonia oblonga	FooDB	Manually Annotated
Plant	Lablab purpureus	FooDB	Manually Annotated
Plant	Salvia officinalis	FooDB	Manually Annotated
Plant	Rheum rhabarbarum	FooDB	Manually Annotated
Plant	Castanea sativa	FooDB	Manually Annotated
Plant	Opuntia cochenillifera	FooDB	Manually Annotated
Plant	Empetrum nigrum	FooDB	Manually Annotated
Plant	Myrica rubra	FooDB	Manually Annotated
Plant	Annona muricata	FooDB	Manually Annotated
Plant	Sagittaria latifolia	FooDB	Manually Annotated
Plant	Tilia tomentosa	FooDB	Manually Annotated
Plant	Apium graveolens	FooDB	Manually Annotated
Plant	Cucurbita	FooDB	Manually Annotated
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	Manually Annotated
Plant	Syzygium cumini	FooDB	Manually Annotated
Plant	Typha angustifolia	FooDB	Manually Annotated
Plant	Tamarindus indica	FooDB	Manually Annotated
Plant	Cocos nucifera	FooDB	Manually Annotated
Plant	Valerianella locusta	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Angelica keiskei	FooDB	Manually Annotated
Plant	Sambucus	FooDB	Manually Annotated
Plant	Hyssopus officinalis	FooDB	Manually Annotated
Plant	Sisymbrium	FooDB	Manually Annotated
Plant	Pinus	FooDB	Manually Annotated
Plant	Olea europaea	FooDB	Manually Annotated
Plant	Vanilla	FooDB	Manually Annotated
Plant	Borago officinalis	FooDB	Manually Annotated
Plant	Psidium guajava	FooDB	Manually Annotated
Plant	Vaccinium vitis-idaea	FooDB	Manually Annotated
Plant	Carya	FooDB	Manually Annotated
Plant	Rubus spectabilis	FooDB	Manually Annotated
Plant	Scorzonera hispanica	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	Manually Annotated
Plant	Physalis philadelphica var. immaculata	FooDB	Manually Annotated
Plant	Ipomoea aquatica	FooDB	Manually Annotated
Plant	Manihot esculenta	FooDB	Manually Annotated
Plant	Daucus carota	FooDB	Manually Annotated
Plant	Raphanus sativus	FooDB	Manually Annotated
Plant	Solanum tuberosum	FooDB	Manually Annotated
Plant	Cuminum cyminum	FooDB	Manually Annotated
Plant	Beta vulgaris ssp. cicla	FooDB	Manually Annotated
Plant	Prunus dulcis	FooDB	Manually Annotated
Plant	Cantharellus cibarius	FooDB	Manually Annotated
Plant	Vigna radiata	FooDB	Manually Annotated
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	Manually Annotated
Plant	Allium sativum	FooDB	Manually Annotated
Plant	Opuntia macrorhiza	FooDB	Manually Annotated
Plant	Allium cepa	FooDB	Manually Annotated
Plant	Morus nigra	FooDB	Manually Annotated
Plant	Sinapis alba	FooDB	Manually Annotated
Plant	Musa x paradisiaca	FooDB	Manually Annotated
Plant	Brassica ruvo	FooDB	Manually Annotated
Plant	Pinus edulis	FooDB	Manually Annotated
Plant	Fragaria x ananassa	FooDB	Manually Annotated
Plant	Illicium verum	FooDB	Manually Annotated
Plant	Apium graveolens var. secalinum	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Arachis hypogaea	FooDB	Manually Annotated
Plant	Passiflora edulis	FooDB	Manually Annotated
Plant	Juglans ailanthifolia	FooDB	Manually Annotated
Plant	Pyrus communis	FooDB	Manually Annotated
Plant	Rubus idaeus	FooDB	Manually Annotated
Plant	Manilkara zapota	FooDB	Manually Annotated
Plant	Abelmoschus esculentus	FooDB	Manually Annotated
Plant	Moringa oleifera	FooDB	Manually Annotated
Plant	Auricularia auricula-judae	FooDB	Manually Annotated
Plant	Polygonum alpinum	FooDB	Manually Annotated
Plant	Chamaemelum nobile	FooDB	Manually Annotated
Plant	Melissa officinalis	FooDB	Manually Annotated
Plant	Vigna angularis	FooDB	Manually Annotated
Plant	Hippophae rhamnoides	FooDB	Manually Annotated
Plant	Malus	FooDB	Manually Annotated
Plant	Solanum lycopersicum	FooDB	Manually Annotated
Plant	Sambucus nigra	FooDB	Manually Annotated
Plant	Corylus	FooDB	Manually Annotated
Plant	Juglans	FooDB	Manually Annotated
Plant	Cucurbita pepo var. clypeata	FooDB	Manually Annotated
Plant	Auricularia polytricha	FooDB	Manually Annotated
Plant	Rubus arcticus	FooDB	Manually Annotated
Plant	Mentha spicata	FooDB	Manually Annotated
Plant	Mangifera indica	FooDB	Manually Annotated
Plant	Pediomelum esculentum	FooDB	Manually Annotated
Plant	Laurus nobilis	FooDB	Manually Annotated
Plant	Attalea speciosa	FooDB	Manually Annotated
Plant	Helianthus annuus	FooDB	Manually Annotated
Plant	Rumex articus	FooDB	Manually Annotated
Plant	Ribes aureum var. villosum	FooDB	Manually Annotated
Plant	Ribes nigrum	FooDB	Manually Annotated
Plant	Chrysanthemum coronarium	FooDB	Manually Annotated
Plant	Eleocharis dulcis	FooDB	Manually Annotated
Plant	Petroselinum crispum	FooDB	Manually Annotated
Plant	Vaccinium corymbosum	FooDB	Manually Annotated
Plant	Zingiber officinale	FooDB	Manually Annotated
Plant	Brassica juncea	FooDB	Manually Annotated
Plant	Camellia oleifera	FooDB	Manually Annotated
Plant	Eruca vesicaria ssp. sativa	FooDB	Manually Annotated
Plant	Pisum sativum	FooDB	Manually Annotated
Plant	Pimenta dioica	FooDB	Manually Annotated
Plant	Thymus vulgaris	FooDB	Manually Annotated
Plant	Actinidia chinensis	FooDB	Manually Annotated
Plant	Metroxylon sagu	FooDB	Manually Annotated
Plant	Canarium ovatum	FooDB	Manually Annotated
Plant	Hibiscus sabdariffa	FooDB	Manually Annotated
Plant	Spinacia oleracea	FooDB	Manually Annotated
Plant	Vitis rotundifolia	FooDB	Manually Annotated
Plant	Medicago sativa	FooDB	Manually Annotated
Plant	Agaricus bisporus	FooDB	Manually Annotated
Plant	Origanum majorana	FooDB	Manually Annotated
Plant	Morus	FooDB	Manually Annotated
Plant	Carica papaya	FooDB	Manually Annotated
Plant	Benincasa hispida	FooDB	Manually Annotated
Plant	Cajanus cajan	FooDB	Manually Annotated
Plant	Vitis labrusca	FooDB	Manually Annotated
Plant	Vigna mungo	FooDB	Manually Annotated
Plant	Armoracia rusticana	FooDB	Manually Annotated
Plant	Myrica	FooDB	Manually Annotated
Plant	Juglans cinerea	FooDB	Manually Annotated
Plant	Cucurbita pepo var. cylindrica	FooDB	Manually Annotated
Plant	Cyathea	FooDB	Manually Annotated
Plant	Psidium cattleianum	FooDB	Manually Annotated
Plant	Arctium lappa	FooDB	Manually Annotated
Plant	Brassica oleracea var. gongylodes	FooDB	Manually Annotated
Plant	Prunus persica	FooDB	Manually Annotated
Plant	Vigna unguiculata	FooDB	Manually Annotated
Plant	Foeniculum vulgare	FooDB	Manually Annotated
Plant	Artocarpus altilis	FooDB	Manually Annotated
Plant	Cynara scolymus	FooDB	Manually Annotated
Plant	Castanea mollissima	FooDB	Manually Annotated
Plant	Vaccinium macrocarpon	FooDB	Manually Annotated
Plant	Brassica oleracea var. gemmifera	FooDB	Manually Annotated
Plant	Brosimum alicastrum	FooDB	Manually Annotated
Plant	Vaccinium angustifolium	FooDB	Manually Annotated
Plant	Artemisia vulgaris	FooDB	Manually Annotated
Plant	Cucumis metuliferus	FooDB	Manually Annotated
Plant	Nephelium lappaceum	FooDB	Manually Annotated
Plant	Phoenix dactylifera	FooDB	Manually Annotated
Plant	Lentinus edodes	FooDB	Manually Annotated
Plant	Citrus x paradisi	FooDB	Manually Annotated
Plant	Rosmarinus officinalis	FooDB	Manually Annotated
Plant	Phytolacca americana	FooDB	Manually Annotated
Plant	Tetragonia tetragonioides	FooDB	Manually Annotated
Plant	Prunus cerasus	FooDB	Manually Annotated
Plant	Thelesperma	FooDB	Manually Annotated
Plant	Vaccinium elliottii	FooDB	Manually Annotated
Plant	Lepidium sativum	FooDB	Manually Annotated
Plant	Castanea crenata	FooDB	Manually Annotated
Plant	Helianthus tuberosus	FooDB	Manually Annotated
Plant	Grifola frondosa	FooDB	Manually Annotated
Plant	Corylus avellana	FooDB	Manually Annotated
Plant	Levisticum officinale	FooDB	Manually Annotated
Plant	Quercus	FooDB	Manually Annotated
Plant	Chamerion angustifolium	FooDB	Manually Annotated
Plant	Ficus carica	FooDB	Manually Annotated
Plant	Beta vulgaris var. rubra	FooDB	Manually Annotated
Plant	Litchi chinensis	FooDB	Manually Annotated
Plant	Malpighia emarginata	FooDB	Manually Annotated
Plant	Ziziphus zizyphus	FooDB	Manually Annotated
Plant	Physalis	FooDB	Manually Annotated
Plant	Pangium edule	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Matricaria recutita	FooDB	Manually Annotated
Plant	Dimocarpus longan	FooDB	Manually Annotated
Plant	Hedysarum alpinum	FooDB	Manually Annotated
Plant	Trigonella foenum-graecum	FooDB	Manually Annotated
Plant	Juglans regia	FooDB	Manually Annotated
Plant	Cynara cardunculus	FooDB	Manually Annotated
Plant	Apium graveolens var. dulce	FooDB	Manually Annotated
Plant	Brassica oleracea var. sabauda	FooDB	Manually Annotated
Plant	Capsicum baccatum var. baccatum	FooDB	Manually Annotated
Plant	Brassica napus	FooDB	Manually Annotated
Plant	Salvia hispanica	FooDB	Manually Annotated
Plant	Asparagus officinalis	FooDB	Manually Annotated
Plant	Agave	FooDB	Manually Annotated
Plant	Artemisia dracunculus	FooDB	Manually Annotated
Plant	Capsicum pubescens	FooDB	Manually Annotated
Plant	Vigna aconitifolia	FooDB	Manually Annotated
Plant	Pimpinella anisum	FooDB	Manually Annotated
Plant	Vitis aestivalis	FooDB	Manually Annotated
Plant	Xanthosoma sagittifolium	FooDB	Manually Annotated
Plant	Eugenia javanica	FooDB	Manually Annotated
Plant	Citrus aurantiifolia	FooDB	Manually Annotated
Plant	Brassica oleracea var. viridis	FooDB	Manually Annotated
Plant	Vitellaria paradoxa	FooDB	Manually Annotated
Plant	Allium	FooDB	Manually Annotated
Plant	Vaccinium stamineum	FooDB	Manually Annotated
Plant	Crateva religiosa	FooDB	Manually Annotated
Plant	Lactuca sativa	FooDB	Manually Annotated
Plant	Basella alba	FooDB	Manually Annotated
Plant	Brassica alboglabra	FooDB	Manually Annotated
Plant	Eragrostis tef	FooDB	Manually Annotated
Plant	Mammea americana	FooDB	Manually Annotated
Plant	Mentha arvensis	FooDB	Manually Annotated
Plant	Diospyros	FooDB	Manually Annotated
Plant	Byrsonima crassifolia	FooDB	Manually Annotated
Plant	Amaranthus	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Pistacia vera	FooDB	Manually Annotated
Plant	Annona squamosa	FooDB	Manually Annotated
Plant	Beta vulgaris	FooDB	Manually Annotated
Plant	Grataegosorbus mitschurinii	FooDB	Manually Annotated
Plant	Solanum lycopersicum var. cerasiforme	FooDB	Manually Annotated
Plant	Gossypium	FooDB	Manually Annotated
Plant	Punica granatum	FooDB	Manually Annotated
Plant	Vitis	FooDB	Manually Annotated
Plant	Citrus latifolia	FooDB	Manually Annotated
Plant	Origanum x majoricum	FooDB	Manually Annotated
Plant	Carya illinoinensis	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Diospyros virginiana	FooDB	Manually Annotated
Plant	Psophocarpus tetragonolobus	FooDB	Manually Annotated
Plant	Brassica rapa var. chinensis	FooDB	Manually Annotated
Plant	Portulaca oleracea	FooDB	Manually Annotated
Plant	Ribes x nidigrolaria	FooDB	Manually Annotated
Plant	Rubus chamaemorus	FooDB	Manually Annotated
Plant	Malus pumila	FooDB	Manually Annotated
Plant	Rumex	FooDB	Manually Annotated
Plant	Cucumis sativus	FooDB	Manually Annotated
Plant	Cinnamomum aromaticum	FooDB	Manually Annotated
Plant	Eugenia uniflora	FooDB	Manually Annotated
Plant	Ribes rubrum	FooDB	Manually Annotated
Plant	Ipomoea batatas	FooDB	Manually Annotated
Plant	Allium ampeloprasum	FooDB	Manually Annotated
Plant	Chenopodium album	FooDB	Manually Annotated
Plant	Citrullus lanatus var. fistulosus	FooDB	Manually Annotated
Plant	Allium tuberosum	FooDB	Manually Annotated
Plant	Cucurbita maxima	FooDB	Manually Annotated
Plant	Lathyrus sativus	FooDB	Manually Annotated
Plant	Sechium edule	FooDB	Manually Annotated
Plant	Tragopogon porrifolius	FooDB	Manually Annotated
Plant	Brassica oleracea	FooDB	Manually Annotated
Plant		FooDB	Manually Annotated
Plant	Pastinaca sativa	FooDB	Manually Annotated
Plant	Rubus x loganobaccus	FooDB	Manually Annotated
Plant	Sesbania bispinosa	FooDB	Manually Annotated
Plant	Amelanchier alnifolia	FooDB	Manually Annotated
Plant	Gaylussacia baccata	FooDB	Manually Annotated
Plant	Garcinia mangostana	FooDB	Manually Annotated
Plant	Annona reticulata	FooDB	Manually Annotated
Plant	Allium ascalonicum	FooDB	Manually Annotated
Plant	Lactuca sativa l. var. longifolia	FooDB	Manually Annotated
Plant	Curcuma longa	FooDB	Manually Annotated
Plant	Taraxacum officinale	FooDB	Manually Annotated
Plant	Elettaria cardamomum	FooDB	Manually Annotated
Plant	Dioscorea pentaphylla	FooDB	Manually Annotated
Plant	Petasites japonicus	FooDB	Manually Annotated
Plant	Vaccinium myrtilloides	FooDB	Manually Annotated
Plant	Matteuccia struthiopteris	FooDB	Manually Annotated
Plant	Tilia	FooDB	Manually Annotated
Plant	Prunus tomentosa	FooDB	Manually Annotated
Plant	Persea americana	FooDB	Manually Annotated
Plant	Brassica oleracea var. conica	FooDB	Manually Annotated
Plant	Corchorus olitorius	FooDB	Manually Annotated
Plant	Brassica oleracea var. botrytis	FooDB	Manually Annotated
Plant	Cinnamomum verum	FooDB	Manually Annotated
Plant	Chenopodium quinoa	FooDB	Manually Annotated
Plant	Cichorium intybus	FooDB	Manually Annotated
Plant	Lippia graveolens	FooDB	Manually Annotated
Plant	Maranta arundinacea	FooDB	Manually Annotated
Plant	Ananas comosus	FooDB	Manually Annotated
Plant	Cucumis melo	FooDB	Manually Annotated
Plant	Juglans nigra	FooDB	Manually Annotated
Plant	Mentha x piperita	FooDB	Manually Annotated
Plant	Nelumbo	FooDB	Manually Annotated
Plant	Cucurbita moschata	FooDB	Manually Annotated
Plant	Vaccinium deliciosum	FooDB	Manually Annotated
Plant	Macadamia	FooDB	Manually Annotated
Plant	Rosa	FooDB	Manually Annotated
Plant	Apium graveolens var. rapaceum	FooDB	Manually Annotated
Plant	Papaver	FooDB	Manually Annotated
Plant	Capsicum annuum var. annuum	FooDB	Manually Annotated
Plant	Ocimum basilicum	FooDB	Manually Annotated
Plant	Macadamia tetraphylla	FooDB	Manually Annotated
Plant	Brassica rapa var. pekinensis	FooDB	Manually Annotated
Plant	Citrus limon	FooDB	Manually Annotated
Plant	Annona cherimola	FooDB	Manually Annotated
Plant	Capparis spinosa	FooDB	Manually Annotated
Plant	Brassica rapa	FooDB	Manually Annotated
Plant	Prunus virginiana	FooDB	Manually Annotated
Plant	Prunus	FooDB	Manually Annotated
Plant	Sorbus aucuparia	FooDB	Manually Annotated
Plant	Sesamum orientale	FooDB	Manually Annotated
Plant	Carissa macrocarpa	FooDB	Manually Annotated
Plant	Brassica oleracea var. costata	FooDB	Manually Annotated
Plant	Panax	FooDB	Manually Annotated
Plant	Glycine max	FooDB	Manually Annotated
Plant	Artocarpus heterophyllus	FooDB	Manually Annotated
Plant	Satureja hortensis	FooDB	Manually Annotated
Plant	Phaseolus lunatus	FooDB	Manually Annotated
Plant	Vigna umbellata	FooDB	Manually Annotated
Plant	Lagenaria siceraria	FooDB	Manually Annotated
Plant	Rubus occidentalis	FooDB	Manually Annotated
Plant	Allium fistulosum	FooDB	Manually Annotated
Plant	Lens culinaris	FooDB	Manually Annotated
Plant	Capsicum	FooDB	Manually Annotated
Plant	Musa acuminata	FooDB	Manually Annotated
Plant	Lupinus	FooDB	Manually Annotated
Plant	Citrus sinensis	FooDB	Manually Annotated
Plant	Tilia cordata	FooDB	Manually Annotated
Plant	Vigna unguiculata ssp. unguiculata	FooDB	Manually Annotated
Plant	Phyllostachys edulis	FooDB	Manually Annotated
Plant	Linum usitatissimum	FooDB	Manually Annotated
Plant	Ribes glandulosum	FooDB	Manually Annotated
Plant	Luffa aegyptiaca	FooDB	Manually Annotated
Plant	Averrhoa carambola	FooDB	Manually Annotated
Plant	Carum carvi	FooDB	Manually Annotated
Plant	Nelumbo nucifera	FooDB	Manually Annotated
Plant	Cymbopogon citratus	FooDB	Manually Annotated
Plant	Allium schoenoprasum	FooDB	Manually Annotated
Plant	Citrullus lanatus	FooDB	Manually Annotated
Plant	Vaccinium alaskaense	FooDB	Manually Annotated
Plant	Verbena officinalis	FooDB	Manually Annotated
Plant	Prunus domestica	FooDB	Manually Annotated
Plant	Prunus armeniaca	FooDB	Manually Annotated
Plant	Durio zibethinus	FooDB	Manually Annotated
Plant	Vaccinium oxycoccos	FooDB	Manually Annotated
Plant	Bertholletia excelsa	FooDB	Manually Annotated
Plant	Citrus reticulata	FooDB	Manually Annotated
Plant	Ceratonia siliqua	FooDB	Manually Annotated
Plant	Aloysia triphylla	FooDB	Manually Annotated
Plant	Vaccinium parvifolium	FooDB	Manually Annotated
Plant	Brassica rapa var. rapa	FooDB	Manually Annotated
Plant	Capsicum chinense	FooDB	Manually Annotated
Plant	Coriandrum sativum	FooDB	Manually Annotated
Plant	Anethum graveolens	FooDB	Manually Annotated
Plant	Carthamus tinctorius	FooDB	Manually Annotated
Plant	Cicer arietinum	FooDB	Manually Annotated
Plant	Oenothera biennis	FooDB	Manually Annotated
Plant	Prunus persica var. nucipersica	FooDB	Manually Annotated
Plant	Anacardium occidentale	FooDB	Manually Annotated
Plant	Vaccinium reticulatum	FooDB	Manually Annotated
Plant	Satureja montana	FooDB	Manually Annotated
Plant	Vaccinium arboreum	FooDB	Manually Annotated
Plant	Brassica napus var. pabularia	FooDB	Manually Annotated
Plant	Solanum quitoense	FooDB	Manually Annotated
Plant	Diospyros kaki	FooDB	Manually Annotated
Plant	Origanum onites	FooDB	Manually Annotated
Plant	Eriobotrya japonica	FooDB	Manually Annotated
Plant	Virola surinamensis	FooDB	Manually Annotated
Plant	Rumex acetosa	FooDB	Manually Annotated
Plant	Theobroma cacao	FooDB	Manually Annotated
Plant	Perideridia oregana	FooDB	Manually Annotated

Source Type	Activity	Data Source	Reference
General Exposome	Not Available	U.S. Environmental Protection Agency	CompTox
Drugs	Not Available	U.S. Environmental Protection Agency	CompTox
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0000210

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Pantothenic_Acid

METLIN ID

Not Available

PubChem Compound

6613

PDB ID

Not Available

ChEBI ID

46905

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Loftus EV Jr, Tremaine WJ, Nelson RA, Shoemaker JD, Sandborn WJ, Phillips SF, Hasan Y: Dexpanthenol enemas in ulcerative colitis: a pilot study. Mayo Clin Proc. 1997 Jul;72(7):616-20. doi: 10.1016/S0025-6196(11)63566-0. [PubMed:9212762 ]
Fry PC, Fox HM, Tao HG: Metabolic response to a pantothenic acid deficient diet in humans. J Nutr Sci Vitaminol (Tokyo). 1976;22(4):339-46. doi: 10.3177/jnsv.22.339. [PubMed:1011047 ]
Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. doi: 10.1016/0378-4347(91)80571-s. [PubMed:2026685 ]
Roth-Maier DA, Wauer A, Stangl GI, Kirchgessner M: Precaecal digestibility of niacin and pantothenic acid from different foods. Int J Vitam Nutr Res. 2000 Jan;70(1):8-13. doi: 10.1024/0300-9831.70.1.8. [PubMed:10683755 ]
Preibisz J, Chlewicka I: [Digitalis treatment in acute myocardial infarct. Determination of serum drug levels]. Pol Arch Med Wewn. 1977 Dec;58(6):585-91. [PubMed:600836 ]
Guilarte TR: A radiometric microbiological assay for pantothenic acid in biological fluids. Anal Biochem. 1989 Apr;178(1):63-6. doi: 10.1016/0003-2697(89)90357-6. [PubMed:2499220 ]
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. doi: 10.1093/ajcn/34.9.1736. [PubMed:7025609 ]
Eissenstat BR, Wyse BW, Hansen RG: Pantothenic acid status of adolescents. Am J Clin Nutr. 1986 Dec;44(6):931-7. doi: 10.1093/ajcn/44.6.931. [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. doi: 10.1079/bjn19760068. [PubMed:182198 ]
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 ]
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 ]

Showing metabocard for Pantothenic acid (MMDBc0000069)

MOL for #<Metabolite:0x00007fdb163c3e50>

3D MOL for #<Metabolite:0x00007fdb163c3e50>

3D SDF for #<Metabolite:0x00007fdb163c3e50>

3D-SDF for #<Metabolite:0x00007fdb163c3e50>

PDB for #<Metabolite:0x00007fdb163c3e50>

3D PDB for #<Metabolite:0x00007fdb163c3e50>

SMILES for #<Metabolite:0x00007fdb163c3e50>

INCHI for #<Metabolite:0x00007fdb163c3e50>

Structure for #<Metabolite:0x00007fdb163c3e50>

3D Structure for #<Metabolite:0x00007fdb163c3e50>