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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-12 17:03:41 UTC

Update Date

2021-09-14 15:46:40 UTC

HMDB ID

HMDB0006834

Secondary Accession Numbers

HMDB06834

Metabolite Identification

Common Name

D-Pantothenoyl-L-cysteine

Description

D-Pantothenoyl-L-cysteine belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. D-Pantothenoyl-L-cysteine is an extremely weak basic (essentially neutral) compound (based on its pKa). D-Pantothenoyl-L-cysteine exists in all living organisms, ranging from bacteria to humans. D-pantothenoyl-L-cysteine can be converted into 4'-phosphopantothenoylcysteine; which is mediated by the enzyme pantothenate kinase 1. In humans, D-pantothenoyl-L-cysteine is involved in pantothenate and coa biosynthesis.

Structure

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

HMDB0006834
     RDKit          3D
D-Pantothenoyl-L-cysteine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.3872   -0.9728   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    0.4096   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    0.4874   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.5148   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    1.7536   -2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    1.5169    0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6162    1.4105    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    1.4420    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    1.5708   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.2293    1.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.1625    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.0479    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.1164    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.9884    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.8215   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.8614   -0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0616   -2.1836    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -2.2753    0.5216 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.7395   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.6156   -2.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -0.7508   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.6831   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -1.4259    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.9107    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    1.5177   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217    0.0423    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -0.0684   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -0.2865   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.2642   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.8276   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.4834   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.4964    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.1260    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.0973    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.1318    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.2044   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.9434    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -1.5790   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -0.0383    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.9838   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.1470    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822   -0.9790    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -1.5756   -1.9900 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
 16 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END

 
  Mrv0541 02231220532D          
 
 21 20  0  0  1  0            999 V2000
   12.4172   -8.8491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4513   -9.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -8.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7388   -8.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8650   -9.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1942   -7.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0907   -8.8680    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225   -9.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7312  -10.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -9.7018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810  -10.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810  -10.9374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1648   -9.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648  -11.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936  -11.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1347  -12.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4485  -10.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029  -11.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512  -12.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006834

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1

> <INCHI_KEY>
QSYCTARXWYLMOF-CBAPKCEASA-N

> <FORMULA>
C12H22N2O6S

> <MOLECULAR_WEIGHT>
322.378

> <EXACT_MASS>
322.119857136

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.19738980058426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
-1.8433421346666665

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.048428449605607

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4841267665159372

> <JCHEM_PKA_STRONGEST_BASIC>
-1.990507246594425

> <JCHEM_POLAR_SURFACE_AREA>
135.96

> <JCHEM_REFRACTIVITY>
76.5348

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006834
     RDKit          3D
D-Pantothenoyl-L-cysteine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.3872   -0.9728   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    0.4096   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    0.4874   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.5148   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    1.7536   -2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    1.5169    0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6162    1.4105    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    1.4420    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    1.5708   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.2293    1.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.1625    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.0479    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.1164    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.9884    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.8215   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.8614   -0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0616   -2.1836    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -2.2753    0.5216 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.7395   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.6156   -2.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -0.7508   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.6831   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -1.4259    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.9107    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    1.5177   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217    0.0423    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -0.0684   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -0.2865   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.2642   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.8276   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.4834   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.4964    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.1260    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.0973    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.1318    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.2044   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.9434    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -1.5790   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -0.0383    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.9838   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.1470    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822   -0.9790    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -1.5756   -1.9900 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
 16 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      23.179 -16.518   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      23.242 -18.103   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      24.629 -16.009   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.912 -15.662   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.905 -18.874   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.881 -16.900   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      24.629 -14.495   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      20.703 -16.554   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0      20.575 -18.110   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.898 -20.416   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.238 -18.874   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      17.908 -18.110   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.578 -18.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.578 -20.416   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.241 -18.110   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.241 -21.187   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.908 -21.187   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.185 -22.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.904 -20.431   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.819 -22.051   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.522 -23.480   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    4                                                            
CONECT    9    5   11                                                       
CONECT   10    5                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14   18   19   20                                             
CONECT   17   14                                                            
CONECT   18   16   21                                                       
CONECT   19   16                                                            
CONECT   20   16                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0006834
HETATM    1  C1  UNL     1      -3.387  -0.973  -0.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.798   0.410  -0.581  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.308   0.487  -0.353  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.486   0.515  -2.048  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.822   1.754  -2.575  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.205   1.517   0.252  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.616   1.410   1.584  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.725   1.442   0.250  1.00  0.00           C  
HETATM    9  O3  UNL     1      -1.132   1.571  -0.849  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.992   1.229   1.463  1.00  0.00           N  
HETATM   11  C7  UNL     1       0.426   1.162   1.413  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.983   0.048   0.554  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.448   0.116   0.614  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.005   0.988   1.291  1.00  0.00           O  
HETATM   15  N2  UNL     1       3.209  -0.821  -0.107  1.00  0.00           N  
HETATM   16  C10 UNL     1       4.652  -0.861  -0.130  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.062  -2.184   0.530  1.00  0.00           C  
HETATM   18  S1  UNL     1       6.855  -2.275   0.522  1.00  0.00           S  
HETATM   19  C12 UNL     1       5.218  -0.740  -1.469  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.439  -0.616  -2.447  1.00  0.00           O  
HETATM   21  O6  UNL     1       6.574  -0.751  -1.744  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.259  -1.683  -0.964  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.136  -1.426   0.573  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.402  -0.911   0.396  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.672   1.518  -0.376  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.522   0.042   0.632  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.840  -0.068  -1.150  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.086  -0.287  -2.545  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.425   0.264  -2.210  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.787   1.828  -2.730  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.549   2.483  -0.146  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.538   0.496   1.909  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.522   1.126   2.374  1.00  0.00           H  
HETATM   34  H13 UNL     1       0.820   1.097   2.462  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.800   2.132   0.997  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.696   0.204  -0.510  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.583  -0.943   0.860  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.745  -1.579  -0.694  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.025  -0.038   0.508  1.00  0.00           H  
HETATM   40  H19 UNL     1       4.572  -2.984  -0.052  1.00  0.00           H  
HETATM   41  H20 UNL     1       4.636  -2.147   1.554  1.00  0.00           H  
HETATM   42  H21 UNL     1       7.382  -0.979   0.489  1.00  0.00           H  
HETATM   43  H22 UNL     1       7.082  -1.576  -1.990  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4    6
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5   30
CONECT    6    7    8   31
CONECT    7   32
CONECT    8    9    9   10
CONECT   10   11   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   14   15
CONECT   15   16   38
CONECT   16   17   19   39
CONECT   17   18   40   41
CONECT   18   42
CONECT   19   20   20   21
CONECT   21   43
END

HMDB0006834
     RDKit          3D
D-Pantothenoyl-L-cysteine
 43 42  0  0  0  0  0  0  0  0999 V2000
   -3.3872   -0.9728   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    0.4096   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3077    0.4874   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.5148   -2.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    1.7536   -2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    1.5169    0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6162    1.4105    1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250    1.4420    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    1.5708   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.2293    1.4632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4257    1.1625    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.0479    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.1164    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.9884    1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -0.8215   -0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524   -0.8614   -0.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0616   -2.1836    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -2.2753    0.5216 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184   -0.7395   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.6156   -2.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5735   -0.7508   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.6831   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -1.4259    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.9107    0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    1.5177   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5217    0.0423    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404   -0.0684   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0862   -0.2865   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    0.2642   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868    1.8276   -2.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492    2.4834   -0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    0.4964    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    1.1260    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    1.0973    2.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995    2.1318    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    0.2044   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.9434    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -1.5790   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -0.0383    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -2.9838   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.1470    1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3822   -0.9790    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821   -1.5756   -1.9900 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
 16 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  6
  7 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 15 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-((R)-Pantothenoyl)-L-cysteine	ChEBI
N-Pantothenoylcysteine	Kegg
N-Pantothenoylcystein	HMDB

Chemical Formula

C₁₂H₂₂N₂O₆S

Average Molecular Weight

322.378

Monoisotopic Molecular Weight

322.119857136

IUPAC Name

(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O

InChI Identifier

InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1

InChI Key

QSYCTARXWYLMOF-CBAPKCEASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Cysteine or derivatives
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acyl
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Alkylthiol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organopnictogen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

L-cysteine derivative (CHEBI:18416 )

Ontology

Not Available

Endogenous (HMDB: HMDB0006834)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Pantothenate and CoA Biosynthesis (HMDB: HMDB0006834)

Pantothenate and CoA biosynthesis (HMDB: HMDB0006834)

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

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.5 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	-1.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	135.96 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.53 m³·mol⁻¹	ChemAxon
Polarizability	32.2 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	173.145	31661259
DarkChem	[M-H]-	168.215	31661259
DeepCCS	[M+H]+	178.868	30932474
DeepCCS	[M-H]-	176.51	30932474
DeepCCS	[M-2H]-	210.056	30932474
DeepCCS	[M+Na]+	185.283	30932474
AllCCS	[M+H]+	170.8	32859911
AllCCS	[M+H-H2O]+	168.2	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.8	32859911
AllCCS	[M-H]-	171.6	32859911
AllCCS	[M+Na-2H]-	172.5	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Pantothenoyl-L-cysteine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	3999.7	Standard polar	33892256
D-Pantothenoyl-L-cysteine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	2367.2	Standard non polar	33892256
D-Pantothenoyl-L-cysteine	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	2885.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Pantothenoyl-L-cysteine,1TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	2668.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TMS,isomer #2	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	2639.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TMS,isomer #3	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2643.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TMS,isomer #4	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2746.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TMS,isomer #5	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2664.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TMS,isomer #6	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2630.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	2666.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #10	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2731.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #11	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2648.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #12	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2620.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #13	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2745.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #14	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2725.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2606.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2657.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2748.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2696.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2660.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2625.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #7	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2720.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #8	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2660.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TMS,isomer #9	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2603.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2661.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #10	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2635.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2716.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2630.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2577.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2730.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #15	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2693.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #16	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2600.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #17	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2730.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #18	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2720.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #19	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2599.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	2750.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #20	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2699.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2673.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	2623.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2738.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #6	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2651.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #7	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2620.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #8	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2763.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TMS,isomer #9	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2739.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2737.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	2678.1	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3116.1	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #10	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2731.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #10	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2776.5	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #10	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3425.1	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2713.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2693.0	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3310.5	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2694.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2704.7	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3267.0	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2584.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2677.6	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3223.8	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2708.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2757.7	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3383.4	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2717.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2735.4	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3450.2	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2632.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2613.8	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3172.9	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2595.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2654.9	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3148.0	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2748.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2726.9	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3247.6	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2717.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2729.5	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3169.4	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #6	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2631.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #6	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2697.5	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #6	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3187.0	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #7	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2729.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #7	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2710.4	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #7	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3356.4	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #8	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2725.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #8	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2724.1	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #8	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3323.3	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #9	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2614.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #9	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2694.3	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TMS,isomer #9	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3246.9	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2724.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2742.0	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2922.5	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2713.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2756.5	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #2	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2881.2	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2604.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2753.1	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #3	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3093.0	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2748.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2805.6	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #4	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2993.4	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2742.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2791.1	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #5	CC(C)(CO[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3142.1	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2712.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.9	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3089.3	Standard polar	33892256
D-Pantothenoyl-L-cysteine,6TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2742.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,6TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2831.4	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,6TMS,isomer #1	CC(C)(CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2802.2	Standard polar	33892256
D-Pantothenoyl-L-cysteine,1TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	2919.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TBDMS,isomer #2	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	2901.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TBDMS,isomer #3	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	2925.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TBDMS,isomer #4	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3004.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TBDMS,isomer #5	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2928.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,1TBDMS,isomer #6	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	2907.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3137.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #10	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3217.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #11	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3143.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #12	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3135.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #13	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3210.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #14	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3230.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3132.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3152.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3201.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3172.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3140.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3138.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #7	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3203.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #8	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3154.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,2TBDMS,isomer #9	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3112.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3365.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #10	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3365.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3429.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3428.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #15	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3428.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #16	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3347.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #17	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3422.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #18	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3458.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #19	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3322.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3425.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #20	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3411.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3381.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3337.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3436.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #6	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3368.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #7	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3354.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #8	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3432.3	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,3TBDMS,isomer #9	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3457.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3640.9	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3364.1	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3414.7	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #10	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3650.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #10	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.3	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #10	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3652.9	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3626.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3379.2	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #11	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3551.0	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3647.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.9	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #12	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3519.0	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3529.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3380.9	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #13	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3556.4	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3641.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3416.4	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #14	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3604.0	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3619.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3418.7	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #15	CC(C)(CO)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3665.9	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3583.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3325.2	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.2	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.8	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.7	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3483.6	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3666.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3401.7	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3501.7	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3651.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3391.6	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3455.7	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #6	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3578.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #6	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.2	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #6	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.2	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #7	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3633.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #7	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3397.7	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #7	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3601.5	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #8	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3670.5	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #8	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3400.5	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #8	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3575.5	Standard polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #9	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3543.2	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #9	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3391.6	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,4TBDMS,isomer #9	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3581.3	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3839.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3540.6	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #1	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3369.6	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3849.6	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3541.7	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #2	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3352.1	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.1	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3576.2	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #3	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3534.3	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3887.0	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3576.2	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #4	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.3	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3836.4	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3581.9	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #5	CC(C)(CO[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3516.5	Standard polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3836.7	Semi standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3571.6	Standard non polar	33892256
D-Pantothenoyl-L-cysteine,5TBDMS,isomer #6	CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N([C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantothenoyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-6931000000-1ff79a87bb5d68b86a7a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantothenoyl-L-cysteine GC-MS (3 TMS) - 70eV, Positive	splash10-00di-6934240000-a68d9ecdade43ddbdff8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantothenoyl-L-cysteine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Pantothenoyl-L-cysteine 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 - D-Pantothenoyl-L-cysteine 10V, Positive-QTOF	splash10-05fr-1937000000-554b650bf87d2950daa8	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 20V, Positive-QTOF	splash10-0kou-4911000000-0af94c33dbb350edcea6	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 40V, Positive-QTOF	splash10-00di-8900000000-a36735225b47636cd7cb	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 10V, Negative-QTOF	splash10-00di-3598000000-29c450146ff75faa2aa0	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 20V, Negative-QTOF	splash10-0ab9-6971000000-b4be5af001097dfff94c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 40V, Negative-QTOF	splash10-00di-9600000000-8ecde22009211664336f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 10V, Positive-QTOF	splash10-00di-0109000000-441198db040b055e9e10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 20V, Positive-QTOF	splash10-0596-1912000000-b32a056115d8990b657f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 40V, Positive-QTOF	splash10-00di-6900000000-36870cbd66ac4adfa84e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 10V, Negative-QTOF	splash10-00di-0409000000-b7fbc6f7034121ae2073	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 20V, Negative-QTOF	splash10-00dl-4944000000-fd8a4fcca6cc1be29805	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Pantothenoyl-L-cysteine 40V, Negative-QTOF	splash10-01wf-9500000000-157bcba6f56ab54bc08e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pantothenate and CoA Biosynthesis

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

FDB024110

KNApSAcK ID

Not Available

Chemspider ID

389202

KEGG Compound ID

C04079

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440217

PDB ID

Not Available

ChEBI ID

18416

Food Biomarker Ontology

Not Available

VMH ID

HC01231

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

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 + D-Pantothenoyl-L-cysteine → ADP + 4'-Phosphopantothenoylcysteine	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 + D-Pantothenoyl-L-cysteine → ADP + 4'-Phosphopantothenoylcysteine	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 + D-Pantothenoyl-L-cysteine → ADP + 4'-Phosphopantothenoylcysteine	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 + D-Pantothenoyl-L-cysteine → ADP + 4'-Phosphopantothenoylcysteine	details

Showing metabocard for D-Pantothenoyl-L-cysteine (HMDB0006834)

MOL for HMDB0006834 (D-Pantothenoyl-L-cysteine)

3D MOL for HMDB0006834 (D-Pantothenoyl-L-cysteine)

3D SDF for HMDB0006834 (D-Pantothenoyl-L-cysteine)

3D-SDF for HMDB0006834 (D-Pantothenoyl-L-cysteine)

PDB for HMDB0006834 (D-Pantothenoyl-L-cysteine)

3D PDB for HMDB0006834 (D-Pantothenoyl-L-cysteine)

SMILES for HMDB0006834 (D-Pantothenoyl-L-cysteine)

INCHI for HMDB0006834 (D-Pantothenoyl-L-cysteine)

Structure for HMDB0006834 (D-Pantothenoyl-L-cysteine)

3D Structure for HMDB0006834 (D-Pantothenoyl-L-cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions