MiMeDB: Showing metabocard for Pantetheine (MMDBc0029712)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:38:37 UTC

Update Date

2022-08-31 17:13:05 UTC

Metabolite ID

MMDBc0029712

Metabolite Identification

Common Name

Pantetheine

Description

Pantetheine is the mercaptoethyl conjugated amide analogue of pantothenic acid (Vitamin B5). The dimer of this compound, pantethine is more commonly known, and is considered to be a more potent form of vitamin B5 than pantothenic acid. Pantetheine is an intermediate in the production of coenzyme A, an intermediate in the pathway of coenzyme A formation.

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>
MMDBc0029712

> <DATABASE_NAME>
MIME

> <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

Synonyms

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

Molecular Formula

C₁₁H₂₂N₂O₄S

Average Mass

278.368

Monoisotopic Mass

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 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0irr-9850000000-e4fcca3c68a52e72a3da	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9522200000-170f850fbccf97bf4dfb	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01t9-5690000000-a5cb9d4433d26f7a2ac0	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01t9-9410000000-895050a718b98df8818e	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hbc-9200000000-c3a563dd190af4f15252	2015-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2390000000-5ca6485cda20e56cabaf	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03ka-6950000000-b90e9c6f3732fa15365a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-9300000000-12baf4bf4d07fb8992b4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-74102e0d21631b5f176c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-8b6fdd5f7342396d976f	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-8910000000-5a7f4294d5361d3252db	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0290000000-e6596ba35ea7b2d6a1bb	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-6930000000-cd8c5ecad3eccc49fbb7	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9400000000-9b89efff76cf7f21adb4	2021-09-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	89	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool; Human sputum; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	83	Human feces; Human ; Pig ; Cattle	Metabolic reconstruction
Bacteria	Actinobacteria	58	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human	Metabolic reconstruction
Bacteria	Bacteroidetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0003426

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

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Pantetheine (MMDBc0029712)

MOL for #<Metabolite:0x00005634bf0b5640>

3D MOL for #<Metabolite:0x00005634bf0b5640>

3D SDF for #<Metabolite:0x00005634bf0b5640>

3D-SDF for #<Metabolite:0x00005634bf0b5640>

PDB for #<Metabolite:0x00005634bf0b5640>

3D PDB for #<Metabolite:0x00005634bf0b5640>

SMILES for #<Metabolite:0x00005634bf0b5640>

INCHI for #<Metabolite:0x00005634bf0b5640>

Structure for #<Metabolite:0x00005634bf0b5640>

3D Structure for #<Metabolite:0x00005634bf0b5640>