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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 14:54:10 UTC

Update Date

2023-02-21 17:16:58 UTC

HMDB ID

HMDB0004231

Secondary Accession Numbers

HMDB04231

Metabolite Identification

Common Name

Panthenol

Description

In cosmetics, panthenol (also called pantothenol) is a humectant, emollient, and moisturizer. It binds to hair follicles readily and is a frequent component of shampoos and hair conditioners (in concentrations of 0.1-1%). It coats the hair and seals its surface, lubricating follicles and making strands appear shiny. Panthenol (specifically D-panthenol or dexpanthenol) is the alcohol analog of pantothenic acid (vitamin B5), and is thus the provitamin of B5. In organisms, it is quickly oxidized into pantothenate. Panthenol is a viscous transparent liquid at room temperature, but salts of pantothenic acid (for example sodium pantothenate) are powders (typically white). It is very soluble in water, alcohol, and propylene glycol, soluble in ether and chloroform, and only slightly soluble in glycerin.

Structure

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

HMDB0004231
     RDKit          3D
Panthenol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.7890    0.7495    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    0.0876   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.3628   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    1.1313   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    2.0950   -1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.1416   -0.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9572   -1.6079   -1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.0267   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.2888   -1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.6546    0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -0.5613    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.1397    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.0328    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    0.3591    2.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    1.4327    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.0619    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    1.4372    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.3751    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    0.3131    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.4602   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.6741   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.7317   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.9819   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -1.9104    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.1668   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.4380    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.4680   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.2562   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.8890    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    0.8343    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.7037    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.0164    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    0.6910    2.3071 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  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END


  Mrv1652309022019202D          

 14 13  0  0  0  0            999 V2000
 9997.9061 9999.1697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.6208 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1913 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9061 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3348 9999.1697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6208 9997.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4765 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7776 9998.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6030 9998.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0504 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7619 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7658 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4793 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1948 9999.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004231

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1

> <INCHI_KEY>
SNPLKNRPJHDVJA-ZETCQYMHSA-N

> <FORMULA>
C9H19NO4

> <MOLECULAR_WEIGHT>
205.2515

> <EXACT_MASS>
205.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.92886810205789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.7005134243333335

> <ALOGPS_LOGS>
-0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.016110435805928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685869948391623

> <JCHEM_PKA_STRONGEST_BASIC>
-2.390706370314997

> <JCHEM_POLAR_SURFACE_AREA>
89.79

> <JCHEM_REFRACTIVITY>
51.884800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexpanthenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004231
     RDKit          3D
Panthenol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.7890    0.7495    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    0.0876   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.3628   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    1.1313   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    2.0950   -1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.1416   -0.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9572   -1.6079   -1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.0267   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.2888   -1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.6546    0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -0.5613    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.1397    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.0328    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    0.3591    2.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    1.4327    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.0619    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    1.4372    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.3751    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    0.3131    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.4602   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.6741   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.7317   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.9819   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -1.9104    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.1668   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.4380    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.4680   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.2562   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.8890    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    0.8343    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.7037    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.0164    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    0.6910    2.3071 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  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 02-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-20         0                                  
HETATM    1  C   UNK     0    8662.7588665.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.0928664.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.4248664.348   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8662.7588666.656   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8665.4258665.117   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0    8664.0928662.807   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8660.0908665.117   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8660.6528663.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8662.1928663.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.7618664.348   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8658.7568664.348   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8668.0968665.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8669.4288664.348   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8670.7648665.117   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8    9                                             
CONECT    4    1                                                            
CONECT    5    2   10                                                       
CONECT    6    2                                                            
CONECT    7    3   11                                                       
CONECT    8    3                                                            
CONECT    9    3                                                            
CONECT   10    5   12                                                       
CONECT   11    7                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0004231
HETATM    1  C1  UNL     1      -1.789   0.749   0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.198   0.088  -0.367  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.656  -0.363  -0.179  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.230   1.131  -1.449  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.168   2.095  -1.047  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.427  -1.142  -0.726  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.957  -1.608  -1.941  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.016  -1.027  -0.814  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.565  -1.289  -1.941  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.907  -0.655   0.212  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.335  -0.561   0.047  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.010  -0.140   1.328  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.492  -0.033   1.193  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.055   0.359   2.406  1.00  0.00           O  
HETATM   15  H1  UNL     1      -0.929   1.433   0.817  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.733   0.062   1.782  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.652   1.437   1.179  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.629  -1.375   0.264  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.182   0.313   0.507  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.138  -0.460  -1.168  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.271   1.674  -1.559  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.586   0.732  -2.424  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.794   2.982  -0.941  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.677  -1.910   0.037  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.410  -1.167  -2.651  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.507  -0.438   1.148  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.789  -1.468  -0.367  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.558   0.256  -0.699  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.798  -0.889   2.124  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.625   0.834   1.677  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.819   0.704   0.437  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.968  -1.016   0.933  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.982   0.691   2.307  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4    6
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5   23
CONECT    6    7    8   24
CONECT    7   25
CONECT    8    9    9   10
CONECT   10   11   26
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   31   32
CONECT   14   33
END

HMDB0004231
     RDKit          3D
Panthenol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.7890    0.7495    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    0.0876   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.3628   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    1.1313   -1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    2.0950   -1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.1416   -0.7258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9572   -1.6079   -1.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158   -1.0267   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -1.2888   -1.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.6546    0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354   -0.5613    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0096   -0.1397    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915   -0.0328    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550    0.3591    2.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    1.4327    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    0.0619    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515    1.4372    1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.3751    0.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818    0.3131    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375   -0.4602   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.6741   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.7317   -2.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.9819   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -1.9104    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.1668   -2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -0.4380    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.4680   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576    0.2562   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -0.8890    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6253    0.8343    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.7037    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.0164    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    0.6910    2.3071 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  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Panthenol	ChEBI
(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	ChEBI
2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	ChEBI
Bepanthen	ChEBI
Bepanthene	ChEBI
Bepantol	ChEBI
Cozyme	ChEBI
D(+)-Panthenol	ChEBI
D(+)-Pantothenyl alcohol	ChEBI
D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	ChEBI
D-p-a Injection	ChEBI
D-Panthenol	ChEBI
D-Pantothenol	ChEBI
D-Pantothenyl alcohol	ChEBI
Dexpanthenol	ChEBI
Ilopan	ChEBI
Motilyn	ChEBI
N-Pantoyl-propanolamine	ChEBI
Panadon	ChEBI
Panthoderm	ChEBI
Pantol	ChEBI
Pantothenyl alcohol	ChEBI
Provitamin b	ChEBI
Synapan	ChEBI
Thenalton	ChEBI
Zentinic	ChEBI
(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	MeSH
Corneregel	MeSH
DL-Panthenol	MeSH
Dexpanthenol heumann	MeSH
Marolderm	MeSH
NasenSpray ratiopharm panthenol	MeSH
Nasicur	MeSH
Otriven dexpanthenol	MeSH
Pan rhinol	MeSH
Pan-ophtal	MeSH
Panthenol braun	MeSH
Panthenol jenapharm	MeSH
Panthenol law	MeSH
Panthenol lichtenstein	MeSH
Panthenol-ratiopharm	MeSH
Panthogenat	MeSH
Repa-ophtal	MeSH
Rhinoclir	MeSH
Siozwo sana	MeSH
Ucee D	MeSH
Urupan	MeSH
Wund- und heilsalbe law	MeSH
Panthenol von CT	MeSH
Pantothenol	MeSH
Panthenol	ChEBI
Artesan brand OF dexpanthenol	MeSH
Azupharma brand OF dexpanthenol	MeSH
Dermapharm brand OF dexpanthenol	MeSH
Heumann brand OF dexpanthenol	MeSH
LAW brand OF dexpanthenol	MeSH
Mann brand OF dexpanthenol	MeSH
Roche nicholas brand OF dexpanthenol	MeSH
Savage brand OF dexpanthenol	MeSH
Cassella-med brand OF dexpanthenol	MeSH
Jenapharm brand OF dexpanthenol	MeSH
Jones brand OF dexpanthenol	MeSH
Lichtenstein brand OF dexpanthenol	MeSH
Bioglan brand OF dexpanthenol	MeSH
Braun brand OF dexpanthenol	MeSH
Febena brand OF dexpanthenol	MeSH
Merck brand OF dexpanthenol	MeSH
Merckle brand OF dexpanthenol	MeSH
Novartis brand OF dexpanthenol	MeSH
Roche consumer health brand OF dexpanthenol	MeSH
Roche brand OF dexpanthenol	MeSH
Winzer brand OF dexpanthenol	MeSH
CT-Arzneimittel brand OF dexpanthenol	MeSH
Ratiopharm brand OF dexpanthenol	MeSH
(2R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	HMDB
D(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	HMDB
D(+)-alpha,gamma-Dihydroxy-N-(3-hydroxypropyl)-beta,beta-dimethylbutyramide	HMDB
D(+)-α,γ-Dihydroxy-N-(3-hydroxypropyl)-β,β-dimethylbutyramide	HMDB

Chemical Formula

C₉H₁₉NO₄

Average Molecular Weight

205.2515

Monoisotopic Molecular Weight

205.131408101

IUPAC Name

(2R)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

Traditional Name

dexpanthenol

CAS Registry Number

81-13-0

SMILES

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

InChI Identifier

InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1

InChI Key

SNPLKNRPJHDVJA-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
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:27373 )
amino alcohol (CHEBI:27373 )

Ontology

Not Available

Epidermis (HMDB: HMDB0004231)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 12097436)

Excreta

Biofluid or Excreta

Feces (PMID: 25037050)

Cellular substructure

Cytoplasm (HMDB: HMDB0004231)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Pantothenate and CoA Biosynthesis (HMDB: HMDB0004231)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	< 25 °C	Not Available
Boiling Point	483.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000 mg/mL	Not Available
LogP	-0.989 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	121 g/L	ALOGPS
logP	-1	ALOGPS
logP	-1.7	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	51.88 m³·mol⁻¹	ChemAxon
Polarizability	21.93 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.471	30932474
DeepCCS	[M-H]-	147.075	30932474
DeepCCS	[M-2H]-	180.287	30932474
DeepCCS	[M+Na]+	155.383	30932474
AllCCS	[M+H]+	146.9	32859911
AllCCS	[M+H-H2O]+	143.5	32859911
AllCCS	[M+NH4]+	150.1	32859911
AllCCS	[M+Na]+	151.0	32859911
AllCCS	[M-H]-	147.6	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	150.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panthenol	CC(C)(CO)[C@@H](O)C(=O)NCCCO	3061.6	Standard polar	33892256
Panthenol	CC(C)(CO)[C@@H](O)C(=O)NCCCO	1773.9	Standard non polar	33892256
Panthenol	CC(C)(CO)[C@@H](O)C(=O)NCCCO	1825.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panthenol,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCCO	1833.0	Semi standard non polar	33892256
Panthenol,1TMS,isomer #2	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCCO	1788.2	Semi standard non polar	33892256
Panthenol,1TMS,isomer #3	CC(C)(CO)[C@@H](O)C(=O)NCCCO[Si](C)(C)C	1850.6	Semi standard non polar	33892256
Panthenol,1TMS,isomer #4	CC(C)(CO)[C@@H](O)C(=O)N(CCCO)[Si](C)(C)C	1786.9	Semi standard non polar	33892256
Panthenol,2TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCCO	1844.2	Semi standard non polar	33892256
Panthenol,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCCO[Si](C)(C)C	1902.4	Semi standard non polar	33892256
Panthenol,2TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCCO)[Si](C)(C)C	1853.7	Semi standard non polar	33892256
Panthenol,2TMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCCO[Si](C)(C)C	1860.8	Semi standard non polar	33892256
Panthenol,2TMS,isomer #5	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCCO)[Si](C)(C)C	1800.7	Semi standard non polar	33892256
Panthenol,2TMS,isomer #6	CC(C)(CO)[C@@H](O)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1877.6	Semi standard non polar	33892256
Panthenol,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCCO[Si](C)(C)C	1871.1	Semi standard non polar	33892256
Panthenol,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCCO)[Si](C)(C)C	1854.1	Semi standard non polar	33892256
Panthenol,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1915.7	Semi standard non polar	33892256
Panthenol,3TMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1870.9	Semi standard non polar	33892256
Panthenol,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1907.9	Semi standard non polar	33892256
Panthenol,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1982.9	Standard non polar	33892256
Panthenol,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1782.4	Standard polar	33892256
Panthenol,1TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCCO	2061.4	Semi standard non polar	33892256
Panthenol,1TBDMS,isomer #2	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCCO	2030.6	Semi standard non polar	33892256
Panthenol,1TBDMS,isomer #3	CC(C)(CO)[C@@H](O)C(=O)NCCCO[Si](C)(C)C(C)(C)C	2091.1	Semi standard non polar	33892256
Panthenol,1TBDMS,isomer #4	CC(C)(CO)[C@@H](O)C(=O)N(CCCO)[Si](C)(C)C(C)(C)C	2026.5	Semi standard non polar	33892256
Panthenol,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)NCCCO	2290.5	Semi standard non polar	33892256
Panthenol,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCCO[Si](C)(C)C(C)(C)C	2363.4	Semi standard non polar	33892256
Panthenol,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCCO)[Si](C)(C)C(C)(C)C	2319.5	Semi standard non polar	33892256
Panthenol,2TBDMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCCO[Si](C)(C)C(C)(C)C	2324.2	Semi standard non polar	33892256
Panthenol,2TBDMS,isomer #5	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCCO)[Si](C)(C)C(C)(C)C	2300.5	Semi standard non polar	33892256
Panthenol,2TBDMS,isomer #6	CC(C)(CO)[C@@H](O)C(=O)N(CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2335.2	Semi standard non polar	33892256
Panthenol,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)NCCCO[Si](C)(C)C(C)(C)C	2549.7	Semi standard non polar	33892256
Panthenol,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(CCCO)[Si](C)(C)C(C)(C)C	2563.5	Semi standard non polar	33892256
Panthenol,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2607.2	Semi standard non polar	33892256
Panthenol,3TBDMS,isomer #4	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2579.8	Semi standard non polar	33892256
Panthenol,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(CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2804.6	Semi standard non polar	33892256
Panthenol,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(CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2686.7	Standard non polar	33892256
Panthenol,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(CCCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2318.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Panthenol GC-MS (4 TMS)	splash10-0f8a-1921000000-f1d6cd175435f0634e26	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Panthenol GC-MS (3 TMS)	splash10-0ar9-0940000000-60184a3322815ca33b8c	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panthenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ul0-6900000000-954514bfa59a23c86e49	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panthenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panthenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol LC-ESI-QTOF , negative-QTOF	splash10-0udi-0290000000-3a41e17463410b272ba9	2020-09-02	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol LC-ESI-QTOF , negative-QTOF	splash10-0udi-0910000000-f4e5bccdc9f16d066c3c	2020-09-02	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol LC-ESI-QTOF , positive-QTOF	splash10-0c09-0940000000-957d784682c5b786cb11	2020-09-02	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 30V, Negative-QTOF	splash10-00dl-9000000000-fc130a0609407475144e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 40V, Negative-QTOF	splash10-0596-9000000000-bcd1d5b3be9fdf8105bc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 10V, Negative-QTOF	splash10-0uk9-9370000000-88598ab464361c07f25f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 20V, Negative-QTOF	splash10-00di-9100000000-76ccd81fe29004cee865	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 35V, Negative-QTOF	splash10-0udi-1390000000-0d6e354c8473142b3111	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 40V, Positive-QTOF	splash10-0a4l-9000000000-b9b62101616994f3a89a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 0V, Positive-QTOF	splash10-0a4i-0090000000-5b67146f56e988aeee48	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 10V, Positive-QTOF	splash10-0a6r-7690000000-9d817761ffdabbb1ecf6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 10V, Positive-QTOF	splash10-0a6r-9570000000-3c2212a2280ff04d77dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 30V, Positive-QTOF	splash10-0ar3-9000000000-3429856c34a930d2beb6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 10V, Positive-QTOF	splash10-0012-8920000000-ad3538f4688a6b2dcf9b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 30V, Positive-QTOF	splash10-0a4i-9500000000-160357a35e76b8ed0afd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 0V, Positive-QTOF	splash10-000i-0940000000-90f10f041a5be79e5899	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 35V, Positive-QTOF	splash10-05di-9300000000-904bc715f5d527084925	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 20V, Positive-QTOF	splash10-004i-9100000000-3437bf2464c6847a614e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Panthenol 30V, Positive-QTOF	splash10-0a4i-9000000000-d3bd6e1c06e48e78b502	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panthenol 10V, Positive-QTOF	splash10-05g0-9510000000-d2d9fa108eddb07460c9	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panthenol 20V, Positive-QTOF	splash10-05fr-9300000000-1f91c942e9bdd6b42509	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panthenol 40V, Positive-QTOF	splash10-0a4i-9000000000-c8a05e05963f03822948	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panthenol 10V, Negative-QTOF	splash10-0udi-2950000000-1783767ddbab04af52e8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panthenol 20V, Negative-QTOF	splash10-00di-5900000000-a70488ad2a04bfe4c1b2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Panthenol 40V, Negative-QTOF	splash10-00di-9200000000-09e799aa2d7432cd4670	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Feces
Saliva

Tissue Locations

Epidermis

Pathways

Name	SMPDB/PathBank	KEGG
Pantothenate and CoA Biosynthesis

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	12097436	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer
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 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB09357

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008430

KNApSAcK ID

Not Available

Chemspider ID

115991

KEGG Compound ID

C05944

BioCyc ID

PANTOTHENOL

BiGG ID

Not Available

Wikipedia Link

Dexpanthenol

METLIN ID

Not Available

PubChem Compound

131204

PDB ID

Not Available

ChEBI ID

27373

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1131321

References

Synthesis Reference

Sun, Zhihao; Guo, Xinfu; Wang, Jun. Preparation of D-pantothenol by microbial enzyme method. Faming Zhuanli Shenqing Gongkai Shuomingshu (2002), 6 pp.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Gobbels M, Gross D: [Clinical study of the effectiveness of a dexpanthenol containing artificial tears solution (Siccaprotect) in treatment of dry eyes]. Klin Monbl Augenheilkd. 1996 Aug-Sep;209(2-3):84-8. [PubMed:8992089 ]
Gehring W, Gloor M: Effect of topically applied dexpanthenol on epidermal barrier function and stratum corneum hydration. Results of a human in vivo study. Arzneimittelforschung. 2000 Jul;50(7):659-63. [PubMed:10965426 ]
Sachs M, Asskali F, Lanaras C, Forster H, Bockhorn H: [The metabolism of panthenol in patients with postoperative intestinal atony]. Z Ernahrungswiss. 1990 Dec;29(4):270-83. [PubMed:2080639 ]
Ebner F, Heller A, Rippke F, Tausch I: Topical use of dexpanthenol in skin disorders. Am J Clin Dermatol. 2002;3(6):427-33. [PubMed:12113650 ]

Showing metabocard for Panthenol (HMDB0004231)

MOL for HMDB0004231 (Panthenol)

3D MOL for HMDB0004231 (Panthenol)

3D SDF for HMDB0004231 (Panthenol)

3D-SDF for HMDB0004231 (Panthenol)

PDB for HMDB0004231 (Panthenol)

3D PDB for HMDB0004231 (Panthenol)

SMILES for HMDB0004231 (Panthenol)

INCHI for HMDB0004231 (Panthenol)

Structure for HMDB0004231 (Panthenol)

3D Structure for HMDB0004231 (Panthenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra