Jump To Section:

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

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-12 20:34:59 UTC

Update Date

2021-09-14 15:46:28 UTC

HMDB ID

HMDB0003426

Secondary Accession Numbers

HMDB03426

Metabolite Identification

Common Name

Pantetheine

Description

Pantetheine, also known as LBF, 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. The dimer of this compound, pantethine is more commonly known, and is considered to be the most potent form of vitamin B5. Pantetheine is an extremely weak basic (essentially neutral) compound (based on its pKa). Pantetheine is an intermediate in the production of coenzyme A by the body. Pantetheine exists in all living organisms, ranging from bacteria to humans. Within humans, pantetheine participates in a number of enzymatic reactions. In particular, pantetheine can be converted into pantothenic acid and cysteamine through the action of the enzyme pantetheinase. In addition, pantetheine can be converted into pantetheine 4'-phosphate through its interaction with the enzyme pantothenate kinase 1. In humans, pantetheine is involved in pantothenate and coa biosynthesis. Pantetheine is the cysteamine amide analog of pantothenic acid (vitamin B5).

Structure

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

HMDB0003426
     RDKit          3D
Pantetheine
 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.7109    0.9154   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    0.7640    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    1.9287    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    0.8673    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.1348   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.5648    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -1.5552    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -0.7538    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.0457    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.8110    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.9882    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -0.7977   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.0719    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -2.1380    0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.0675   -0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.3028   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.8901   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.1910   -2.5342 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.1897   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    1.6852   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.0576   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    2.7743    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.7170    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.2112    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.8420   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    0.7926    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -0.6406    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.6283    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -2.3906    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -2.4882   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.8606   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -2.2137    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.1547    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7172   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.8346   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.1986   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.4533    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    0.6913   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7837   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    2.5561   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
M  END

  Mrv0541 02231219432D          

 18 17  0  0  0  0            999 V2000
   20.0895  -10.5683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6592   -9.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157  -10.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736  -11.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2316  -11.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882  -10.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9461  -10.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6592  -10.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3751  -10.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2302  -10.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6606  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5171  -10.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5322   -9.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572  -11.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2316  -10.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003426

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)

> <INCHI_KEY>
ZNXZGRMVNNHPCA-UHFFFAOYSA-N

> <FORMULA>
C11H22N2O4S

> <MOLECULAR_WEIGHT>
278.368

> <EXACT_MASS>
278.130027892

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.325792366237085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-1.533281730666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.686866109838594

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.070383475916273

> <JCHEM_PKA_STRONGEST_BASIC>
-1.456863260440663

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
70.70490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantetheine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003426
     RDKit          3D
Pantetheine
 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.7109    0.9154   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    0.7640    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    1.9287    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    0.8673    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.1348   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.5648    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -1.5552    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -0.7538    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.0457    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.8110    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.9882    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -0.7977   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.0719    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -2.1380    0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.0675   -0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.3028   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.8901   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.1910   -2.5342 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.1897   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    1.6852   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.0576   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    2.7743    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.7170    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.2112    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.8420   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    0.7926    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -0.6406    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.6283    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -2.3906    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -2.4882   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.8606   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -2.2137    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.1547    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7172   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.8346   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.1986   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.4533    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    0.6913   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7837   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    2.5561   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      37.500 -19.727   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      25.497 -17.417   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.496 -19.727   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      26.831 -21.268   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      32.166 -21.268   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      28.165 -18.957   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      33.499 -18.957   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      24.163 -19.727   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.497 -18.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.167 -18.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.830 -20.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.833 -19.727   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.498 -19.727   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.832 -18.957   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.393 -18.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.933 -21.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.831 -19.727   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.166 -19.727   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2    9                                                            
CONECT    3   11                                                            
CONECT    4   17                                                            
CONECT    5   18                                                            
CONECT    6   13   17                                                       
CONECT    7   12   18                                                       
CONECT    8    9   11   15   16                                             
CONECT    9    2    8   17                                                  
CONECT   10    1   12                                                       
CONECT   11    3    8                                                       
CONECT   12    7   10                                                       
CONECT   13    6   14                                                       
CONECT   14   13   18                                                       
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    4    6    9                                                  
CONECT   18    5    7   14                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0003426
HETATM    1  C1  UNL     1      -2.711   0.915  -1.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.211   0.764   0.352  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.658   1.929   1.148  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.721   0.867   0.348  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.253  -0.135  -0.446  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.831  -0.565   0.957  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.405  -1.555   0.152  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.371  -0.754   1.038  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.684   0.046   1.721  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.709  -1.811   0.371  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.726  -1.988   0.457  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.474  -0.798  -0.070  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.934  -1.072   0.059  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.360  -2.138   0.536  1.00  0.00           O  
HETATM   15  N2  UNL     1       3.867  -0.067  -0.383  1.00  0.00           N  
HETATM   16  C10 UNL     1       5.281  -0.303  -0.272  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.036   0.890  -0.799  1.00  0.00           C  
HETATM   18  S1  UNL     1       5.635   1.191  -2.534  1.00  0.00           S  
HETATM   19  H1  UNL     1      -1.658   1.190  -1.140  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.326   1.685  -1.583  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.949  -0.058  -1.580  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.374   2.774   0.997  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.625   1.717   2.232  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.662   2.211   0.744  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.000   1.842  -0.110  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.061   0.793   1.406  1.00  0.00           H  
HETATM   27  H9  UNL     1      -5.955  -0.641   0.014  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.330  -0.628   1.945  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.465  -2.391   0.691  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.282  -2.488  -0.206  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.029  -2.861  -0.164  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.039  -2.214   1.510  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.232   0.155   0.399  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.258  -0.717  -1.160  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.512   0.835  -0.787  1.00  0.00           H  
HETATM   36  H18 UNL     1       5.561  -1.199  -0.865  1.00  0.00           H  
HETATM   37  H19 UNL     1       5.570  -0.453   0.795  1.00  0.00           H  
HETATM   38  H20 UNL     1       7.133   0.691  -0.748  1.00  0.00           H  
HETATM   39  H21 UNL     1       5.855   1.784  -0.174  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.741   2.556  -2.841  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    6
CONECT    3   22   23   24
CONECT    4    5   25   26
CONECT    5   27
CONECT    6    7    8   28
CONECT    7   29
CONECT    8    9    9   10
CONECT   10   11   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   14   15
CONECT   15   16   35
CONECT   16   17   36   37
CONECT   17   18   38   39
CONECT   18   40
END

HMDB0003426
     RDKit          3D
Pantetheine
 40 39  0  0  0  0  0  0  0  0999 V2000
   -2.7109    0.9154   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    0.7640    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    1.9287    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211    0.8673    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525   -0.1348   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.5648    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -1.5552    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -0.7538    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.0457    1.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.8110    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.9882    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738   -0.7977   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -1.0719    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596   -2.1380    0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -0.0675   -0.3834 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -0.3028   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.8901   -0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353    1.1910   -2.5342 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    1.1897   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    1.6852   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -0.0576   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    2.7743    0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6250    1.7170    2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    2.2112    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    1.8420   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    0.7926    1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -0.6406    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3298   -0.6283    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652   -2.3906    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -2.4882   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.8606   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -2.2137    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.1547    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -0.7172   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.8346   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.1986   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.4533    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1329    0.6913   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7837   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    2.5561   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-Pantetheine	HMDB
D-Pantetheine	HMDB
Lactobacillus bulgaricus factor	HMDB
LBF	HMDB
Pantotheine	HMDB

Chemical Formula

C₁₁H₂₂N₂O₄S

Average Molecular Weight

278.368

Monoisotopic Molecular Weight

278.130027892

IUPAC Name

2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide

Traditional Name

pantetheine

CAS Registry Number

496-65-1

SMILES

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

InChI Identifier

InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)

InChI Key

ZNXZGRMVNNHPCA-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 alcohol
Secondary carboxylic acid amide
Alkylthiol
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (CPD-511 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0003426)

Source

Endogenous

Endogenous (HMDB: HMDB0003426)

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

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Pantothenate and CoA Biosynthesis (HMDB: HMDB0003426)
Propanoate Metabolism (PathBank: SMP0087480)
Pantothenate and CoA Biosynthesis (PathBank: SMP0087207)

Disease pathway

Methylmalonic Aciduria Due to Cobalamin-Related Disorders (PathBank: SMP0120748)
Malonic Aciduria (PathBank: SMP0120734)
Malonyl-CoA Decarboxylase Deficiency (PathBank: SMP0120786)

Role

Not Available

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	158.455	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000059

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.41 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-1.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.07	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	98.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	70.7 m³·mol⁻¹	ChemAxon
Polarizability	29.33 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]+	162.671	31661259
DarkChem	[M-H]-	158.712	31661259
DeepCCS	[M+H]+	162.043	30932474
DeepCCS	[M-H]-	159.685	30932474
DeepCCS	[M-2H]-	193.389	30932474
DeepCCS	[M+Na]+	168.451	30932474
AllCCS	[M+H]+	162.3	32859911
AllCCS	[M+H-H2O]+	159.5	32859911
AllCCS	[M+NH4]+	164.9	32859911
AllCCS	[M+Na]+	165.7	32859911
AllCCS	[M-H]-	164.0	32859911
AllCCS	[M+Na-2H]-	165.1	32859911
AllCCS	[M+HCOO]-	166.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pantetheine	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS	3660.1	Standard polar	33892256
Pantetheine	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS	2260.1	Standard non polar	33892256
Pantetheine	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS	2523.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pantetheine,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS	2527.7	Semi standard non polar	33892256
Pantetheine,1TMS,isomer #2	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	2470.6	Semi standard non polar	33892256
Pantetheine,1TMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	2579.2	Semi standard non polar	33892256
Pantetheine,1TMS,isomer #4	CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	2460.5	Semi standard non polar	33892256
Pantetheine,1TMS,isomer #5	CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	2473.3	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS	2515.4	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2440.5	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C	2621.4	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	2495.9	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	2494.8	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C	2542.5	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #6	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	2472.0	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	2432.6	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #8	CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2561.4	Semi standard non polar	33892256
Pantetheine,2TMS,isomer #9	CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2615.1	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C	2574.1	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C	2503.0	Standard non polar	33892256
Pantetheine,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C	2820.4	Standard polar	33892256
Pantetheine,3TMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2553.5	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2626.8	Standard non polar	33892256
Pantetheine,3TMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3189.5	Standard polar	33892256
Pantetheine,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	2494.5	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	2393.1	Standard non polar	33892256
Pantetheine,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C	2791.6	Standard polar	33892256
Pantetheine,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	2457.5	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	2446.2	Standard non polar	33892256
Pantetheine,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C	2774.8	Standard polar	33892256
Pantetheine,3TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2574.4	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2576.8	Standard non polar	33892256
Pantetheine,3TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	3033.7	Standard polar	33892256
Pantetheine,3TMS,isomer #5	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2617.8	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #5	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2610.2	Standard non polar	33892256
Pantetheine,3TMS,isomer #5	CC(C)(CO[Si](C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	3046.7	Standard polar	33892256
Pantetheine,3TMS,isomer #6	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2453.1	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #6	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2526.0	Standard non polar	33892256
Pantetheine,3TMS,isomer #6	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2874.7	Standard polar	33892256
Pantetheine,3TMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2538.5	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2529.7	Standard non polar	33892256
Pantetheine,3TMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	3014.3	Standard polar	33892256
Pantetheine,3TMS,isomer #8	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2538.9	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #8	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2550.3	Standard non polar	33892256
Pantetheine,3TMS,isomer #8	CC(C)(CO)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	3018.7	Standard polar	33892256
Pantetheine,3TMS,isomer #9	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2428.4	Semi standard non polar	33892256
Pantetheine,3TMS,isomer #9	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2461.8	Standard non polar	33892256
Pantetheine,3TMS,isomer #9	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2863.6	Standard polar	33892256
Pantetheine,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2535.8	Semi standard non polar	33892256
Pantetheine,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2558.4	Standard non polar	33892256
Pantetheine,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C)[Si](C)(C)C	2597.9	Standard polar	33892256
Pantetheine,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2558.0	Semi standard non polar	33892256
Pantetheine,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2572.6	Standard non polar	33892256
Pantetheine,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C	2605.2	Standard polar	33892256
Pantetheine,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2447.1	Semi standard non polar	33892256
Pantetheine,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2546.2	Standard non polar	33892256
Pantetheine,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C)[Si](C)(C)C	2700.7	Standard polar	33892256
Pantetheine,4TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2568.0	Semi standard non polar	33892256
Pantetheine,4TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2651.9	Standard non polar	33892256
Pantetheine,4TMS,isomer #4	CC(C)(CO[Si](C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2866.5	Standard polar	33892256
Pantetheine,4TMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2539.7	Semi standard non polar	33892256
Pantetheine,4TMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2611.0	Standard non polar	33892256
Pantetheine,4TMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2845.5	Standard polar	33892256
Pantetheine,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2579.7	Semi standard non polar	33892256
Pantetheine,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2646.5	Standard non polar	33892256
Pantetheine,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2474.9	Standard polar	33892256
Pantetheine,1TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)NCCS	2789.4	Semi standard non polar	33892256
Pantetheine,1TBDMS,isomer #2	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS	2737.0	Semi standard non polar	33892256
Pantetheine,1TBDMS,isomer #3	CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C	2818.2	Semi standard non polar	33892256
Pantetheine,1TBDMS,isomer #4	CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C	2715.9	Semi standard non polar	33892256
Pantetheine,1TBDMS,isomer #5	CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C	2736.2	Semi standard non polar	33892256
Pantetheine,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(=O)NCCS	2996.8	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2931.8	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C	3111.6	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C	2988.3	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C	3007.6	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCS[Si](C)(C)C(C)(C)C	3029.6	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #6	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS)[Si](C)(C)C(C)(C)C	2952.6	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C	2925.7	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #8	CC(C)(CO)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3064.4	Semi standard non polar	33892256
Pantetheine,2TBDMS,isomer #9	CC(C)(CO)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3137.9	Semi standard non polar	33892256
Pantetheine,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)NCCS[Si](C)(C)C(C)(C)C	3264.6	Semi standard non polar	33892256
Pantetheine,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)NCCS[Si](C)(C)C(C)(C)C	3098.7	Standard non polar	33892256
Pantetheine,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)NCCS[Si](C)(C)C(C)(C)C	3041.4	Standard polar	33892256
Pantetheine,3TBDMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3288.0	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.9	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #10	CC(C)(CO)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3313.3	Standard polar	33892256
Pantetheine,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(=O)NCCS)[Si](C)(C)C(C)(C)C	3174.7	Semi standard non polar	33892256
Pantetheine,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(=O)NCCS)[Si](C)(C)C(C)(C)C	3007.9	Standard non polar	33892256
Pantetheine,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(=O)NCCS)[Si](C)(C)C(C)(C)C	3056.6	Standard polar	33892256
Pantetheine,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C	3150.4	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C	3026.9	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS)[Si](C)(C)C(C)(C)C	3038.6	Standard polar	33892256
Pantetheine,3TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3294.5	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.5	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3202.6	Standard polar	33892256
Pantetheine,3TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.1	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3170.7	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3216.9	Standard polar	33892256
Pantetheine,3TBDMS,isomer #6	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.9	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #6	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3086.5	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #6	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.3	Standard polar	33892256
Pantetheine,3TBDMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3241.1	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.4	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #7	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3183.6	Standard polar	33892256
Pantetheine,3TBDMS,isomer #8	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3292.7	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #8	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.3	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #8	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.4	Standard polar	33892256
Pantetheine,3TBDMS,isomer #9	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3153.1	Semi standard non polar	33892256
Pantetheine,3TBDMS,isomer #9	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.5	Standard non polar	33892256
Pantetheine,3TBDMS,isomer #9	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.0	Standard polar	33892256
Pantetheine,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)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.2	Semi standard non polar	33892256
Pantetheine,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)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.8	Standard non polar	33892256
Pantetheine,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)NCCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2980.4	Standard polar	33892256
Pantetheine,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(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.1	Semi standard non polar	33892256
Pantetheine,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(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.2	Standard non polar	33892256
Pantetheine,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(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.3	Standard polar	33892256
Pantetheine,4TBDMS,isomer #3	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(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.4	Semi standard non polar	33892256
Pantetheine,4TBDMS,isomer #3	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(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3289.8	Standard non polar	33892256
Pantetheine,4TBDMS,isomer #3	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(CCS)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.4	Standard polar	33892256
Pantetheine,4TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3509.5	Semi standard non polar	33892256
Pantetheine,4TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.3	Standard non polar	33892256
Pantetheine,4TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)C(O)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3165.7	Standard polar	33892256
Pantetheine,4TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3483.7	Semi standard non polar	33892256
Pantetheine,4TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3319.1	Standard non polar	33892256
Pantetheine,4TBDMS,isomer #5	CC(C)(CO)C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.1	Standard polar	33892256
Pantetheine,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(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3699.5	Semi standard non polar	33892256
Pantetheine,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(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.0	Standard non polar	33892256
Pantetheine,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(CCS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pantetheine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0irr-9850000000-e4fcca3c68a52e72a3da	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantetheine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9522200000-170f850fbccf97bf4dfb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pantetheine 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 - Pantetheine 10V, Positive-QTOF	splash10-01t9-5690000000-a5cb9d4433d26f7a2ac0	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 20V, Positive-QTOF	splash10-01t9-9410000000-895050a718b98df8818e	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 40V, Positive-QTOF	splash10-0hbc-9200000000-c3a563dd190af4f15252	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 10V, Negative-QTOF	splash10-004i-2390000000-5ca6485cda20e56cabaf	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 20V, Negative-QTOF	splash10-03ka-6950000000-b90e9c6f3732fa15365a	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 40V, Negative-QTOF	splash10-00fr-9300000000-12baf4bf4d07fb8992b4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 10V, Negative-QTOF	splash10-004i-0190000000-74102e0d21631b5f176c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 20V, Negative-QTOF	splash10-0002-2900000000-8b6fdd5f7342396d976f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 40V, Negative-QTOF	splash10-00kg-8910000000-5a7f4294d5361d3252db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 10V, Positive-QTOF	splash10-004i-0290000000-e6596ba35ea7b2d6a1bb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 20V, Positive-QTOF	splash10-004j-6930000000-cd8c5ecad3eccc49fbb7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pantetheine 40V, Positive-QTOF	splash10-004i-9400000000-9b89efff76cf7f21adb4	2021-09-22	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 (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pantothenate and CoA Biosynthesis
Propanoate metabolism	Not Available
Malonic Aciduria		Not Available
Methylmalonic Aciduria Due to Cobalamin-Related Disorders		Not Available
Malonyl-coa decarboxylase deficiency		Not Available

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

FDB023172

KNApSAcK ID

Not Available

Chemspider ID

466

KEGG Compound ID

C00831

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

16753

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Mandel, Alexander L.; La Clair, James J.; Burkart, Michael D. Modular Synthesis of Pantetheine and Phosphopantetheine. Organic Letters (2004), 6(26), 4801-4803.

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Pantothenate kinase 4

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

Reactions

Adenosine triphosphate + Pantetheine → ADP + Pantetheine 4'-phosphate	details

Enzyme Details

2. Pantothenate kinase 2, mitochondrial

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

Reactions

Adenosine triphosphate + Pantetheine → ADP + Pantetheine 4'-phosphate	details

Enzyme Details

3. Pantothenate kinase 1

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

Reactions

Adenosine triphosphate + Pantetheine → ADP + Pantetheine 4'-phosphate	details

Enzyme Details

4. Pantothenate kinase 3

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

Reactions

Adenosine triphosphate + Pantetheine → ADP + Pantetheine 4'-phosphate	details

Enzyme Details

5. Pantetheinase

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

Reactions

Pantetheine + Water → Pantothenic acid + Cysteamine	details

Enzyme Details

6. Vascular non-inflammatory molecule 2

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

Reactions

Pantetheine + Water → Pantothenic acid + Cysteamine	details

Enzyme Details

7. Vascular non-inflammatory molecule 3

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

Reactions

Pantetheine + Water → Pantothenic acid + Cysteamine	details

Showing metabocard for Pantetheine (HMDB0003426)

MOL for HMDB0003426 (Pantetheine)

3D MOL for HMDB0003426 (Pantetheine)

3D SDF for HMDB0003426 (Pantetheine)

3D-SDF for HMDB0003426 (Pantetheine)

PDB for HMDB0003426 (Pantetheine)

3D PDB for HMDB0003426 (Pantetheine)

SMILES for HMDB0003426 (Pantetheine)

INCHI for HMDB0003426 (Pantetheine)

Structure for HMDB0003426 (Pantetheine)

3D Structure for HMDB0003426 (Pantetheine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions