Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-24 12:39:58 UTC

Update Date

2022-09-22 18:34:38 UTC

HMDB ID

HMDB0304820

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pantothenol

Description

Pantothenol, also known as DL-panthenol, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on Pantothenol.

Structure

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

HMDB0304820
     RDKit          3D
Pantothenol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.3677   -1.4143    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.0029    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.2371   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    0.1743    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    1.4678    1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.0245    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.8324    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.0830   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.2533   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.9466    0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.9956   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -0.0874   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.4384   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -1.5472   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -2.0410    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -1.8237   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.5734    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    1.2720   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.0741   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.4541   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.1156    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.5235    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.8099    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    2.0163    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.0385    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.8062    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.9877   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.8808   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.0304   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0474   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.5148   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.2789   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -1.7819    0.8387 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  0
  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

  Mrv1652304202019322D          

 14 13  0  0  0  0            999 V2000
   38.0517  -27.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9007  -26.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3428  -26.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -25.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4747  -26.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3348  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0517  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6176  -25.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6259  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1918  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9088  -26.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7485  -25.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9210  -26.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7688  -26.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304820

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CO)C(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)

> <INCHI_KEY>
SNPLKNRPJHDVJA-UHFFFAOYSA-N

> <FORMULA>
C9H19NO4

> <MOLECULAR_WEIGHT>
205.2515

> <EXACT_MASS>
205.131408101

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.869166991664237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
89.78999999999999

> <JCHEM_REFRACTIVITY>
51.8848

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
panthenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304820
     RDKit          3D
Pantothenol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.3677   -1.4143    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.0029    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.2371   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    0.1743    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    1.4678    1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.0245    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.8324    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.0830   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.2533   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.9466    0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.9956   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -0.0874   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.4384   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -1.5472   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -2.0410    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -1.8237   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.5734    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    1.2720   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.0741   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.4541   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.1156    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.5235    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.8099    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    2.0163    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.0385    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.8062    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.9877   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.8808   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.0304   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0474   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.5148   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.2789   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -1.7819    0.8387 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  0
  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                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  O   UNK     0      71.030 -50.849   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      67.015 -48.544   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      79.040 -49.305   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      72.368 -46.999   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      73.686 -49.305   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      69.692 -48.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      71.030 -49.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      68.353 -47.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      77.702 -48.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      75.025 -48.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      76.363 -49.305   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      70.464 -47.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      68.919 -49.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      72.368 -48.544   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   14                                                            
CONECT    5   10   14                                                       
CONECT    6    7    8   12   13                                             
CONECT    7    1    6   14                                                  
CONECT    8    2    6                                                       
CONECT    9    3   11                                                       
CONECT   10    5   11                                                       
CONECT   11    9   10                                                       
CONECT   12    6                                                            
CONECT   13    6                                                            
CONECT   14    4    5    7                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0304820
HETATM    1  C1  UNL     1      -1.368  -1.414   0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.844  -0.003   0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.379   0.237  -1.018  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.988   0.174   1.382  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.456   1.468   1.346  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.812   1.024   0.747  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.377   0.832   2.036  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.318   1.083  -0.182  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.150   1.253  -1.417  1.00  0.00           O  
HETATM   10  N1  UNL     1       1.639   0.947   0.303  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.782   0.996  -0.562  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.769  -0.087  -1.621  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.754  -1.438  -0.895  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.894  -1.547  -0.097  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.182  -2.041   0.869  1.00  0.00           H  
HETATM   16  H2  UNL     1      -1.194  -1.824  -0.582  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.487  -1.573   1.094  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.243   1.272  -1.351  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.463  -0.074  -0.995  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.892  -0.454  -1.722  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.667  -0.116   2.402  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.799  -0.524   1.093  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.392   1.810   0.420  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.353   2.016   0.738  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.633  -0.039   2.420  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.781   0.806   1.323  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.858   1.988  -1.094  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.738   0.881  -0.011  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.896  -0.030  -2.279  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.707  -0.047  -2.197  1.00  0.00           H  
HETATM   31  H17 UNL     1       1.883  -1.515  -0.210  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.669  -2.279  -1.608  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.688  -1.782   0.839  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

HMDB0304820
     RDKit          3D
Pantothenol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.3677   -1.4143    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442   -0.0029    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.2371   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9877    0.1743    1.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560    1.4678    1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.0245    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.8324    2.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    1.0830   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.2533   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    0.9466    0.3028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.9956   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -0.0874   -1.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -1.4384   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -1.5472   -0.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822   -2.0410    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -1.8237   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -1.5734    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    1.2720   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.0741   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -0.4541   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673   -0.1156    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7994   -0.5235    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917    1.8099    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3529    2.0163    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.0385    2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.8062    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583    1.9877   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378    0.8808   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.0304   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -0.0474   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.5148   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686   -2.2789   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -1.7819    0.8387 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  0
  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 Stereo Labels

Synonyms

Value	Source
DL-Panthenol	Kegg
(+)-Panthenol	HMDB
(+-)-Pantothenyl alcohol	HMDB
(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	HMDB
2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide	HMDB, MeSH
Alcool DL-pantotenilico	HMDB
Alcopan-250	HMDB
Bepanthen	HMDB, MeSH
Bepanthene	HMDB
Bepantol	HMDB
Compnent OF ilopan-choline	HMDB
D(+)-Panthenol	HMDB
D(+)-Pantothenyl alcohol	HMDB
D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	HMDB
D-(+)-Panthenol	HMDB
D-(+)-Pantothenyl alcohol	HMDB
D-P-a Injection	HMDB
D-Panthenol	HMDB, MeSH
D-Panthenol 50	HMDB
D-Pantothenol	HMDB
D-Pantothenyl alcohol	HMDB
Dexpantenol	HMDB
Dexpanthenol	HMDB, MeSH
Dexpanthenolum	HMDB
dextro Pantothenyl alcohol	HMDB
DL-Pantothenol	HMDB
DL-Pantothenyl alcohol	HMDB
Fancol DL	HMDB
Ilopan	HMDB, MeSH
Intrapan	HMDB
Motilyn	HMDB
N-Pantoyl-3-propanolamine	HMDB
N-Pantoyl-propanolamine	HMDB
Panadon	HMDB
Pantenol	HMDB
Pantenolo	HMDB
Pantenyl	HMDB
Panthenolum	HMDB
Panthoderm	HMDB, MeSH
Pantol	HMDB
Pantothenyl alcohol	HMDB
Pantothenylol	HMDB
Penthenol	HMDB
Provitamin b	HMDB
Provitamin b5	HMDB
Synapan	HMDB
Thenalton	HMDB
Urupan	HMDB, MeSH
Varitan	HMDB
Zentinic	HMDB
Jones brand OF dexpanthenol	MeSH, HMDB
Panthenol jenapharm	MeSH, HMDB
Repa-ophtal	MeSH, HMDB
Roche consumer health brand OF dexpanthenol	MeSH, HMDB
Ucee D	MeSH, HMDB
Bioglan brand OF dexpanthenol	MeSH, HMDB
Braun brand OF dexpanthenol	MeSH, HMDB
Cassella-med brand OF dexpanthenol	MeSH, HMDB
Febena brand OF dexpanthenol	MeSH, HMDB
Jenapharm brand OF dexpanthenol	MeSH, HMDB
Lichtenstein brand OF dexpanthenol	MeSH, HMDB
Otriven dexpanthenol	MeSH, HMDB
Pan rhinol	MeSH, HMDB
Pan-ophtal	MeSH, HMDB
Panthenol law	MeSH, HMDB
Panthogenat	MeSH, HMDB
Wund- und heilsalbe law	MeSH, HMDB
Azupharma brand OF dexpanthenol	MeSH, HMDB
Corneregel	MeSH, HMDB
Dermapharm brand OF dexpanthenol	MeSH, HMDB
Dexpanthenol heumann	MeSH, HMDB
Heumann brand OF dexpanthenol	MeSH, HMDB
Merck brand OF dexpanthenol	MeSH, HMDB
Nasicur	MeSH, HMDB
Panthenol lichtenstein	MeSH, HMDB
Rhinoclir	MeSH, HMDB
Roche nicholas brand OF dexpanthenol	MeSH, HMDB
Roche brand OF dexpanthenol	MeSH, HMDB
siozwo SANA	MeSH, HMDB
Winzer brand OF dexpanthenol	MeSH, HMDB
Artesan brand OF dexpanthenol	MeSH, HMDB
LAW brand OF dexpanthenol	MeSH, HMDB
Mann brand OF dexpanthenol	MeSH, HMDB
Marolderm	MeSH, HMDB
Merckle brand OF dexpanthenol	MeSH, HMDB
NasenSpray ratiopharm panthenol	MeSH, HMDB
Novartis brand OF dexpanthenol	MeSH, HMDB
Panthenol braun	MeSH, HMDB
Panthenol-ratiopharm	MeSH, HMDB
Savage brand OF dexpanthenol	MeSH, HMDB
CT-Arzneimittel brand OF dexpanthenol	MeSH, HMDB
Panthenol von CT	MeSH, HMDB
Ratiopharm brand OF dexpanthenol	MeSH, HMDB
(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide	MeSH, HMDB
Panthenol	MeSH, HMDB

Chemical Formula

C₉H₁₉NO₄

Average Molecular Weight

205.2515

Monoisotopic Molecular Weight

205.131408101

IUPAC Name

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

Traditional Name

panthenol

CAS Registry Number

Not Available

SMILES

CC(C)(CO)C(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)

InChI Key

SNPLKNRPJHDVJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Monosaccharide
N-acyl-amine
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (PANTOTHENOL )

Ontology

Not Available

Exogenous (HMDB: HMDB0304820)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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	21.87 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
AllCCS	[M+H]+	146.898	32859911
AllCCS	[M+H-H2O]+	143.472	32859911
AllCCS	[M+Na]+	150.994	32859911
AllCCS	[M+NH4]+	150.079	32859911
AllCCS	[M-H]-	147.595	32859911
AllCCS	[M+Na-2H]-	148.984	32859911
AllCCS	[M+HCOO]-	150.589	32859911
DeepCCS	[M+H]+	144.769	30932474
DeepCCS	[M-H]-	142.325	30932474
DeepCCS	[M-2H]-	177.769	30932474
DeepCCS	[M+Na]+	152.552	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pantothenol,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1906.0	Semi standard non polar	33892256
Pantothenol,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1985.7	Standard non polar	33892256
Pantothenol,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCCO[Si](C)(C)C)[Si](C)(C)C	1781.2	Standard polar	33892256
Pantothenol,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(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	2797.5	Semi standard non polar	33892256
Pantothenol,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(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	2691.6	Standard non polar	33892256
Pantothenol,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(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	2312.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pantothenol GC-EI-TOF (Non-derivatized)	splash10-0f8a-0911000000-fee05c47b9c7217624f0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenol GC-EI-TOF (Non-derivatized)	splash10-0uxr-0910000000-a8b75972916320313b23	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenol GC-EI-TOF (Non-derivatized)	splash10-0f8a-0911000000-fee05c47b9c7217624f0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenol GC-EI-TOF (Non-derivatized)	splash10-0uxr-0910000000-a8b75972916320313b23	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenol GC-MS (4 TMS)	splash10-0f8a-1921000000-f1d6cd175435f0634e26	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pantothenol GC-MS (3 TMS)	splash10-0ar9-0940000000-60184a3322815ca33b8c	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-9800000000-8d98c51203986eae3367	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenol GC-MS (3 TMS) - 70eV, Positive	splash10-0kft-7972300000-9bb70f2e8bb63598a2d7	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenol LC-ESI-QTOF , negative-QTOF	splash10-0udi-0290000000-3a41e17463410b272ba9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenol LC-ESI-QTOF , negative-QTOF	splash10-0udi-0910000000-f4e5bccdc9f16d066c3c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pantothenol LC-ESI-QTOF , positive-QTOF	splash10-0c09-0940000000-957d784682c5b786cb11	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 10V, Positive-QTOF	splash10-05g0-9510000000-d2d9fa108eddb07460c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 20V, Positive-QTOF	splash10-05fr-9300000000-1f91c942e9bdd6b42509	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 40V, Positive-QTOF	splash10-0a4i-9000000000-c8a05e05963f03822948	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 10V, Negative-QTOF	splash10-0udi-2950000000-1783767ddbab04af52e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 20V, Negative-QTOF	splash10-00di-5900000000-a70488ad2a04bfe4c1b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 40V, Negative-QTOF	splash10-00di-9200000000-09e799aa2d7432cd4670	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 10V, Negative-QTOF	splash10-0udi-3190000000-cf1eb0adc6af33ccd211	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 20V, Negative-QTOF	splash10-00dl-9100000000-ecfcc7613f38e3982719	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 40V, Negative-QTOF	splash10-00dl-9000000000-78f6619c4d8c33412f62	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 10V, Positive-QTOF	splash10-0a4i-3390000000-b4edf6f7542e2777ef5f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 20V, Positive-QTOF	splash10-0a4i-9200000000-7b2930b3e311cd0b08c1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenol 40V, Positive-QTOF	splash10-0a4l-9000000000-c9bed78704f02ea6f7ea	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112183

KNApSAcK ID

Not Available

Chemspider ID

4516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1136151

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Pantothenol (HMDB0304820)

MOL for HMDB0304820 (Pantothenol)

3D MOL for HMDB0304820 (Pantothenol)

3D SDF for HMDB0304820 (Pantothenol)

3D-SDF for HMDB0304820 (Pantothenol)

PDB for HMDB0304820 (Pantothenol)

3D PDB for HMDB0304820 (Pantothenol)

SMILES for HMDB0304820 (Pantothenol)

INCHI for HMDB0304820 (Pantothenol)

Structure for HMDB0304820 (Pantothenol)

3D Structure for HMDB0304820 (Pantothenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra