Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:56 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041313

Secondary Accession Numbers

HMDB41313

Metabolite Identification

Common Name

Pantothenamide

Description

Pantothenamide belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Based on a literature review a significant number of articles have been published on Pantothenamide.

Structure

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

HMDB0041313
     RDKit          3D
Pantothenamide
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.8877   -1.2933   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.2691   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.0156    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.8590    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.9900    1.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.0375   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    1.9096    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.8946   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.1342   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.6203    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.5358   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.1335    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.0288   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -1.3338    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.9043   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.9686   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -1.9319   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.7684   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    0.3961    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -0.8835   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.8371   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.2715    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.1615    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.7523    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    1.4642   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    1.6816    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    2.2819    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.8576   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    2.1806    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.1901    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.5554   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -1.4710    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -2.1562   -0.1632 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
 13 15  2  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  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
M  END


  Mrv0541 02241214512D          

 15 14  0  0  0  0            999 V2000
    2.8885   -1.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -1.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041313

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CO)C(O)C(=O)NCCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)

> <INCHI_KEY>
AMMYIDAXRNSZSJ-UHFFFAOYSA-N

> <FORMULA>
C9H18N2O4

> <MOLECULAR_WEIGHT>
218.2502

> <EXACT_MASS>
218.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.2945104186213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-2.1623177203333332

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.030152124308511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685473019688413

> <JCHEM_PKA_STRONGEST_BASIC>
-1.77096839756496

> <JCHEM_POLAR_SURFACE_AREA>
112.65000000000002

> <JCHEM_REFRACTIVITY>
53.333299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-carbamoylethyl)-2,4-dihydroxy-3,3-dimethylbutanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041313
     RDKit          3D
Pantothenamide
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.8877   -1.2933   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.2691   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.0156    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.8590    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.9900    1.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.0375   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    1.9096    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.8946   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.1342   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.6203    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.5358   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.1335    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.0288   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -1.3338    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.9043   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.9686   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -1.9319   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.7684   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    0.3961    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -0.8835   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.8371   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.2715    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.1615    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.7523    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    1.4642   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    1.6816    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    2.2819    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.8576   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    2.1806    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.1901    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.5554   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -1.4710    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -2.1562   -0.1632 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
 13 15  2  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  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       5.392  -2.234   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.005  -1.462   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       4.005   0.076   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.773  -2.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.386  -1.462   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -2.234   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.005   1.925   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.392   1.309   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.464  -2.387   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.386  -1.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.386   0.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.847   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.697  -0.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.618   1.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.001   2.387   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   10                                                       
CONECT    7    8   14                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    6    9   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    7   11   13   15                                             
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0041313
HETATM    1  C1  UNL     1      -1.888  -1.293  -1.084  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.131  -0.269  -0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.625   0.016   0.012  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.766  -0.859   1.320  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.591  -1.990   1.501  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.433   1.038  -0.283  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.709   1.910   0.745  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.014   0.895  -0.585  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.363   0.134  -1.494  1.00  0.00           O  
HETATM   10  N1  UNL     1       0.950   1.620   0.153  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.379   1.536  -0.080  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.834   0.133   0.141  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.303  -0.029  -0.076  1.00  0.00           C  
HETATM   14  N2  UNL     1       4.840  -1.334   0.110  1.00  0.00           N  
HETATM   15  O4  UNL     1       5.051   0.904  -0.403  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.769  -1.969  -1.095  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.005  -1.932  -0.878  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.824  -0.768  -2.063  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.944   0.396   1.023  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.190  -0.884  -0.284  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.862   0.837  -0.705  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.721  -1.272   1.323  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.838  -0.162   2.163  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.507  -1.752   1.726  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.928   1.464  -1.204  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.206   1.682   1.559  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.658   2.282   0.937  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.622   1.858  -1.117  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.942   2.181   0.626  1.00  0.00           H  
HETATM   30  H15 UNL     1       2.603  -0.190   1.178  1.00  0.00           H  
HETATM   31  H16 UNL     1       2.344  -0.555  -0.551  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.800  -1.471   0.514  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.261  -2.156  -0.163  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   15   15
CONECT   14   32   33
END

HMDB0041313
     RDKit          3D
Pantothenamide
 33 32  0  0  0  0  0  0  0  0999 V2000
   -1.8877   -1.2933   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308   -0.2691   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    0.0156    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -0.8590    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -1.9900    1.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.0375   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    1.9096    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    0.8946   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    0.1342   -1.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.6203    0.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    1.5358   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    0.1335    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.0288   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -1.3338    0.1097 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.9043   -0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.9686   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -1.9319   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8238   -0.7684   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    0.3961    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -0.8835   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.8371   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -1.2715    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.1615    2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -1.7523    1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9277    1.4642   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    1.6816    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    2.2819    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    1.8576   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    2.1806    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -0.1901    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -0.5554   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003   -1.4710    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611   -2.1562   -0.1632 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
 13 15  2  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  0
  7 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
D-Pantothenamide	HMDB
2,4-Dihydroxy-N-[2-(C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	Generator

Chemical Formula

C₉H₁₈N₂O₄

Average Molecular Weight

218.2502

Monoisotopic Molecular Weight

218.126657074

IUPAC Name

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

Traditional Name

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

CAS Registry Number

7757-97-3

SMILES

CC(C)(CO)C(O)C(=O)NCCC(N)=O

InChI Identifier

InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)

InChI Key

AMMYIDAXRNSZSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041313)
Cytoplasm (HMDB: HMDB0041313)

Source

Exogenous

Exogenous (HMDB: HMDB0041313)

Food

Food (HMDB: HMDB0041313)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041313)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	114 - 116 °C	Not Available
Boiling Point	597.14 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	561700 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.377 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	79.3 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-2.2	ChemAxon
logS	-0.44	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	53.33 m³·mol⁻¹	ChemAxon
Polarizability	22.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.017	31661259
DarkChem	[M-H]-	146.109	31661259
DeepCCS	[M+H]+	151.277	30932474
DeepCCS	[M-H]-	148.919	30932474
DeepCCS	[M-2H]-	183.63	30932474
DeepCCS	[M+Na]+	159.013	30932474
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	146.0	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.3	32859911
AllCCS	[M-H]-	149.7	32859911
AllCCS	[M+Na-2H]-	150.9	32859911
AllCCS	[M+HCOO]-	152.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.67 minutes	32390414
Predicted by Siyang on May 30, 2022	9.375 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	168.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	938.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	52.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	258.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	294.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	520.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	594.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	119.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	937.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	182.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	403.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	368.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	175.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pantothenamide	CC(C)(CO)C(O)C(=O)NCCC(N)=O	2920.4	Standard polar	33892256
Pantothenamide	CC(C)(CO)C(O)C(=O)NCCC(N)=O	1879.8	Standard non polar	33892256
Pantothenamide	CC(C)(CO)C(O)C(=O)NCCC(N)=O	2141.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pantothenamide,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(N)=O	2061.3	Semi standard non polar	33892256
Pantothenamide,1TMS,isomer #2	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(N)=O	2015.1	Semi standard non polar	33892256
Pantothenamide,1TMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCC(=O)N[Si](C)(C)C	2091.1	Semi standard non polar	33892256
Pantothenamide,1TMS,isomer #4	CC(C)(CO)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C	2008.3	Semi standard non polar	33892256
Pantothenamide,2TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(N)=O	2114.8	Semi standard non polar	33892256
Pantothenamide,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N[Si](C)(C)C	2137.0	Semi standard non polar	33892256
Pantothenamide,2TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C	2068.6	Semi standard non polar	33892256
Pantothenamide,2TMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C	2077.0	Semi standard non polar	33892256
Pantothenamide,2TMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C	2053.1	Semi standard non polar	33892256
Pantothenamide,2TMS,isomer #6	CC(C)(CO)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2096.2	Semi standard non polar	33892256
Pantothenamide,2TMS,isomer #7	CC(C)(CO)C(O)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2236.3	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C	2121.9	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C	2076.1	Standard non polar	33892256
Pantothenamide,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C	2099.3	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C	2015.0	Standard non polar	33892256
Pantothenamide,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2128.6	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2126.8	Standard non polar	33892256
Pantothenamide,3TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2228.5	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2130.2	Standard non polar	33892256
Pantothenamide,3TMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2096.1	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2091.9	Standard non polar	33892256
Pantothenamide,3TMS,isomer #6	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2159.9	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #6	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2087.5	Standard non polar	33892256
Pantothenamide,3TMS,isomer #7	CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2185.9	Semi standard non polar	33892256
Pantothenamide,3TMS,isomer #7	CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2128.9	Standard non polar	33892256
Pantothenamide,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2113.8	Semi standard non polar	33892256
Pantothenamide,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C)[Si](C)(C)C	2152.0	Standard non polar	33892256
Pantothenamide,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2188.1	Semi standard non polar	33892256
Pantothenamide,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	2153.8	Standard non polar	33892256
Pantothenamide,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2212.6	Semi standard non polar	33892256
Pantothenamide,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2205.6	Standard non polar	33892256
Pantothenamide,4TMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2165.9	Semi standard non polar	33892256
Pantothenamide,4TMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2176.9	Standard non polar	33892256
Pantothenamide,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2213.9	Semi standard non polar	33892256
Pantothenamide,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2245.5	Standard non polar	33892256
Pantothenamide,1TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(N)=O	2309.4	Semi standard non polar	33892256
Pantothenamide,1TBDMS,isomer #2	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(N)=O	2274.7	Semi standard non polar	33892256
Pantothenamide,1TBDMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C	2352.6	Semi standard non polar	33892256
Pantothenamide,1TBDMS,isomer #4	CC(C)(CO)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C	2256.6	Semi standard non polar	33892256
Pantothenamide,2TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(N)=O	2562.2	Semi standard non polar	33892256
Pantothenamide,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C	2640.2	Semi standard non polar	33892256
Pantothenamide,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C	2550.4	Semi standard non polar	33892256
Pantothenamide,2TBDMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C	2572.4	Semi standard non polar	33892256
Pantothenamide,2TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C	2525.8	Semi standard non polar	33892256
Pantothenamide,2TBDMS,isomer #6	CC(C)(CO)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2590.0	Semi standard non polar	33892256
Pantothenamide,2TBDMS,isomer #7	CC(C)(CO)C(O)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2678.4	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C	2800.3	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[Si](C)(C)C(C)(C)C	2603.5	Standard non polar	33892256
Pantothenamide,3TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C	2765.6	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(N)=O)[Si](C)(C)C(C)(C)C	2604.9	Standard non polar	33892256
Pantothenamide,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2812.2	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2673.3	Standard non polar	33892256
Pantothenamide,3TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.9	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.7	Standard non polar	33892256
Pantothenamide,3TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2788.8	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.5	Standard non polar	33892256
Pantothenamide,3TBDMS,isomer #6	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2844.4	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #6	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2663.4	Standard non polar	33892256
Pantothenamide,3TBDMS,isomer #7	CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2851.9	Semi standard non polar	33892256
Pantothenamide,3TBDMS,isomer #7	CC(C)(CO)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2700.3	Standard non polar	33892256
Pantothenamide,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(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.8	Semi standard non polar	33892256
Pantothenamide,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(CCC(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2840.8	Standard non polar	33892256
Pantothenamide,4TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3068.6	Semi standard non polar	33892256
Pantothenamide,4TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2855.8	Standard non polar	33892256
Pantothenamide,4TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.9	Semi standard non polar	33892256
Pantothenamide,4TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2922.0	Standard non polar	33892256
Pantothenamide,4TBDMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3059.7	Semi standard non polar	33892256
Pantothenamide,4TBDMS,isomer #4	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2902.1	Standard non polar	33892256
Pantothenamide,5TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3283.8	Semi standard non polar	33892256
Pantothenamide,5TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-9510000000-e22075078b531cb0361e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenamide GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-9242000000-8ba6964017d80d6698e4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantothenamide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 10V, Positive-QTOF	splash10-0f79-9240000000-9744b7be41ffa2f793cf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 20V, Positive-QTOF	splash10-00dr-9210000000-996d7d592a87044a2fab	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 40V, Positive-QTOF	splash10-00dl-9000000000-5a2477a45abaeb41486b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 10V, Negative-QTOF	splash10-014i-3960000000-198f1c9f8cc5a199b36b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 20V, Negative-QTOF	splash10-000f-9700000000-2f8a317c1a20074724b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 40V, Negative-QTOF	splash10-00dl-9200000000-fb51ff907c14604651be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 10V, Positive-QTOF	splash10-014r-5090000000-7e4f3c85edb9b891b699	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 20V, Positive-QTOF	splash10-0079-9100000000-8dc4214f21e4b2030538	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 40V, Positive-QTOF	splash10-00di-9000000000-2be18466894c03de305d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 10V, Negative-QTOF	splash10-000i-9040000000-7af672f7163459d06cbe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 20V, Negative-QTOF	splash10-006x-9100000000-d4d6ac4f2a96bfc30397	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantothenamide 40V, Negative-QTOF	splash10-0006-9100000000-45fcfd41730c9f2be718	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

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

FDB021232

KNApSAcK ID

Not Available

Chemspider ID

22851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24443

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1610251

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Hong BS, Yun MK, Zhang YM, Chohnan S, Rock CO, White SW, Jackowski S, Park HW, Leonardi R: Prokaryotic type II and type III pantothenate kinases: The same monomer fold creates dimers with distinct catalytic properties. Structure. 2006 Aug;14(8):1251-61. [PubMed:16905099 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pantothenamide (HMDB0041313)

MOL for HMDB0041313 (Pantothenamide)

3D MOL for HMDB0041313 (Pantothenamide)

3D SDF for HMDB0041313 (Pantothenamide)

3D-SDF for HMDB0041313 (Pantothenamide)

PDB for HMDB0041313 (Pantothenamide)

3D PDB for HMDB0041313 (Pantothenamide)

SMILES for HMDB0041313 (Pantothenamide)

INCHI for HMDB0041313 (Pantothenamide)

Structure for HMDB0041313 (Pantothenamide)

3D Structure for HMDB0041313 (Pantothenamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra