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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 14:57:27 UTC

HMDB ID

HMDB0001117

Secondary Accession Numbers

HMDB0062257
HMDB01117
HMDB62257

Metabolite Identification

Common Name

4'-Phosphopantothenoylcysteine

Description

4'-Phosphopantothenoylcysteine, also known as pantothenoylcysteine 4'-phosphate, 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. 4'-Phosphopantothenoylcysteine is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, 4'-phosphopantothenoylcysteine participates in a number of enzymatic reactions. In particular, cytidine monophosphate and 4'-phosphopantothenoylcysteine can be biosynthesized from cytidine triphosphate, D-4'-phosphopantothenate, and L-cysteine through the action of the enzyme phosphopantothenate--cysteine ligase. 4'-Phosphopantothenoylcysteine (PPC) is an intermediate in the biosynthetic machinery (pathway) that converts pantothenate (vitamin B5) into coenzyme A (CoA). The enzyme phosphopantothenoylcysteine decarboxylase catalyzes the decarboxylation of PPC into 4'-phosphopantetheine. Coenzyme A is the principal acyl carrier and is required for many synthetic and degradative reactions in intermediary metabolism, and is an essential cofactor in all living systems (PMID: 15450493 , 16371361 , 14501115 ).

Structure

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

HMDB0001117
     RDKit          3D
4'-Phosphopantothenoylcysteine
 48 47  0  0  0  0  0  0  0  0999 V2000
    3.0537    0.9765    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.5613    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.8231    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    1.5447    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    1.5320    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    2.5839   -0.6361 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2789    3.5033    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.7964   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    3.5883   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.5319    1.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656    1.7892    1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.0140   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -1.1544   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.7405   -0.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.2789   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.9908   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -0.7849   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.3536   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -1.8038   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.6014    0.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0278   -1.8931   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637   -0.8810   -2.0219 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -2.4536    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -3.2430    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -2.4400    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    2.0848    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.5789    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.6779    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -0.9987   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.5600    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -1.0042    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.3225   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    2.5753    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    0.9475   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    4.3784   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -0.1230    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    2.4406    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.6904   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1716   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.0499   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -1.2284   -3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -1.8622   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -2.7450   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -0.5512    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8232   -1.6478    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1627   -2.9837   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -1.6379   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835   -3.2728    2.8401 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 25 48  1  0
M  END


  Mrv1652305072018462D          

 25 24  0  0  0  0            999 V2000
 9988.8308 9987.7878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9989.5442 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.1133 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8308 9988.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.2596 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9565 9986.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.1318 9986.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.3989 9987.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.1133 9986.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.9750 9987.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.6843 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.6884 9987.7878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9985.9697 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2760 9988.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4038 9987.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.1007 9988.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2549 9987.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.5403 9987.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.2549 9986.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8257 9987.3755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9983.1111 9987.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.8257 9986.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.3963 9987.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.1111 9988.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9983.1111 9986.1376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001117

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

> <INCHI_KEY>
XQYALQVLCNHCFT-CBAPKCEASA-N

> <FORMULA>
C12H23N2O9PS

> <MOLECULAR_WEIGHT>
402.358

> <EXACT_MASS>
402.086187546

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.250626263676736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.966908166

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.492691096684799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7848516255104219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.810580264485595

> <JCHEM_POLAR_SURFACE_AREA>
182.48999999999998

> <JCHEM_REFRACTIVITY>
87.40769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001117
     RDKit          3D
4'-Phosphopantothenoylcysteine
 48 47  0  0  0  0  0  0  0  0999 V2000
    3.0537    0.9765    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.5613    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.8231    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    1.5447    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    1.5320    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    2.5839   -0.6361 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2789    3.5033    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.7964   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    3.5883   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.5319    1.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656    1.7892    1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.0140   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -1.1544   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.7405   -0.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.2789   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.9908   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -0.7849   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.3536   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -1.8038   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.6014    0.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0278   -1.8931   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637   -0.8810   -2.0219 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -2.4536    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -3.2430    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -2.4400    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    2.0848    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.5789    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.6779    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -0.9987   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.5600    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -1.0042    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.3225   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    2.5753    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    0.9475   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    4.3784   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -0.1230    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    2.4406    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.6904   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1716   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.0499   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -1.2284   -3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -1.8622   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -2.7450   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -0.5512    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8232   -1.6478    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1627   -2.9837   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -1.6379   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835   -3.2728    2.8401 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 07-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAY-20         0                                  
HETATM    1  C   UNK     0    8645.8178643.871   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8647.1498643.101   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8644.4788643.101   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8645.8178645.410   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8648.4858643.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8647.9198641.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8646.3798641.769   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8643.1458643.871   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    8644.4788641.562   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8649.8208643.101   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8641.8118643.101   0.000  0.00  0.00           C+0
HETATM   12  P   UNK     0    8651.1528643.871   0.000  0.00  0.00           P+0
HETATM   13  C   UNK     0    8640.4778643.871   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8650.3828645.210   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8652.4878643.101   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8651.9218645.210   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8639.1438643.101   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0    8637.8098643.871   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0    8639.1438641.562   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0    8636.4758643.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8635.1418643.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8636.4758641.562   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8633.8068643.101   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8635.1418645.410   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0    8635.1418640.790   0.000  0.00  0.00           S+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6    7                                             
CONECT    3    1    8    9                                                  
CONECT    4    1                                                            
CONECT    5    2   10                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    3   11                                                       
CONECT    9    3                                                            
CONECT   10    5   12                                                       
CONECT   11    8   13                                                       
CONECT   12   10   14   15   16                                             
CONECT   13   11   17                                                       
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17   20                                                       
CONECT   19   17                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   23   24                                                  
CONECT   22   20   25                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0001117
HETATM    1  C1  UNL     1       3.054   0.976   2.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.665   0.561   1.304  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.204  -0.823   1.038  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.256   1.545   0.299  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.646   1.532   0.431  1.00  0.00           O  
HETATM    6  P1  UNL     1       5.386   2.584  -0.636  1.00  0.00           P  
HETATM    7  O2  UNL     1       6.279   3.503   0.171  1.00  0.00           O  
HETATM    8  O3  UNL     1       6.375   1.796  -1.759  1.00  0.00           O  
HETATM    9  O4  UNL     1       4.258   3.588  -1.422  1.00  0.00           O  
HETATM   10  C5  UNL     1       1.161   0.532   1.218  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.666   1.789   1.489  1.00  0.00           O  
HETATM   12  C6  UNL     1       0.681  -0.014  -0.067  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.033  -1.154  -0.460  1.00  0.00           O  
HETATM   14  N1  UNL     1      -0.184   0.741  -0.876  1.00  0.00           N  
HETATM   15  C7  UNL     1      -0.700   0.279  -2.146  1.00  0.00           C  
HETATM   16  C8  UNL     1      -1.509  -0.991  -2.000  1.00  0.00           C  
HETATM   17  C9  UNL     1      -2.664  -0.785  -1.108  1.00  0.00           C  
HETATM   18  O7  UNL     1      -2.836   0.354  -0.603  1.00  0.00           O  
HETATM   19  N2  UNL     1      -3.597  -1.804  -0.784  1.00  0.00           N  
HETATM   20  C10 UNL     1      -4.716  -1.601   0.080  1.00  0.00           C  
HETATM   21  C11 UNL     1      -6.028  -1.893  -0.579  1.00  0.00           C  
HETATM   22  S1  UNL     1      -6.364  -0.881  -2.022  1.00  0.00           S  
HETATM   23  C12 UNL     1      -4.645  -2.454   1.307  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.655  -3.243   1.470  1.00  0.00           O  
HETATM   25  O9  UNL     1      -5.598  -2.440   2.291  1.00  0.00           O  
HETATM   26  H1  UNL     1       2.984   2.085   2.754  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.362   0.579   3.478  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.105   0.678   2.860  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.346  -0.999  -0.057  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.452  -1.560   1.393  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.175  -1.004   1.518  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.928   1.323  -0.728  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.932   2.575   0.545  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.971   0.947  -2.057  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.767   4.378  -1.737  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.819  -0.123   2.065  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.908   2.441   0.763  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.475   1.690  -0.546  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.132   0.172  -2.846  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.381   1.050  -2.548  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.899  -1.228  -3.012  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.885  -1.862  -1.692  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.442  -2.745  -1.209  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.708  -0.551   0.415  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.823  -1.648   0.185  1.00  0.00           H  
HETATM   46  H21 UNL     1      -6.163  -2.984  -0.769  1.00  0.00           H  
HETATM   47  H22 UNL     1      -6.489  -1.638  -3.198  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.784  -3.273   2.840  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   10
CONECT    3   29   30   31
CONECT    4    5   32   33
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   34
CONECT    9   35
CONECT   10   11   12   36
CONECT   11   37
CONECT   12   13   13   14
CONECT   14   15   38
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   18   19
CONECT   19   20   43
CONECT   20   21   23   44
CONECT   21   22   45   46
CONECT   22   47
CONECT   23   24   24   25
CONECT   25   48
END

HMDB0001117
     RDKit          3D
4'-Phosphopantothenoylcysteine
 48 47  0  0  0  0  0  0  0  0999 V2000
    3.0537    0.9765    2.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    0.5613    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.8231    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    1.5447    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    1.5320    0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    2.5839   -0.6361 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.2789    3.5033    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    1.7964   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582    3.5883   -1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    0.5319    1.2175 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656    1.7892    1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -0.0140   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328   -1.1544   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.7405   -0.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.2789   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.9908   -2.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644   -0.7849   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    0.3536   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -1.8038   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.6014    0.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0278   -1.8931   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3637   -0.8810   -2.0219 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6452   -2.4536    1.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545   -3.2430    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984   -2.4400    2.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    2.0848    2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624    0.5789    3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    0.6779    2.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464   -0.9987   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4518   -1.5600    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749   -1.0042    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    1.3225   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9316    2.5753    0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712    0.9475   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    4.3784   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190   -0.1230    2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9080    2.4406    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    1.6904   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323    0.1716   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3809    1.0499   -2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -1.2284   -3.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -1.8622   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -2.7450   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080   -0.5512    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8232   -1.6478    0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1627   -2.9837   -0.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4890   -1.6379   -3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7835   -3.2728    2.8401 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  1
 11 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 25 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(R)-4'-Phosphopantothenoyl-L-cysteine	ChEBI
N-((R)-4'-Phosphopantothenoyl)-L-cysteine	ChEBI
N-[(R)-4'-Phosphopantothenoyl]-L-cysteine	ChEBI
(R)-4'-Phospho-N-pantothenoyl-L-cysteine	HMDB
(R)-N-[N-[2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-b-alanyl]-L-cysteine	HMDB
(R)-N-[N-[2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-beta-alanyl]-L-cysteine	HMDB
4'-p-N-Pantothenoylcysteine	HMDB
4'-Phospho-N-pantothenoylcysteine	HMDB
4'-Phosphopantothenoyl-L-cysteine	HMDB
4-p-N-Pantothenoylcysteine	HMDB
N-((R)-4-Phosphopantothenoyl)-L-cysteine	HMDB
Pantothenoylcysteine 4'-phosphate	HMDB
Pantothenylcysteine 4'-phosphate	HMDB
4'-Phosphopantothenoylcysteine	HMDB
4’-Phosphopantothenoyl-L-cysteine	HMDB
4’-Phosphopantothenoylcysteine	HMDB
N-[(2R)-2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-beta-alanyl-L-cysteine	HMDB
N-[(2R)-2-Hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butyl]-β-alanyl-L-cysteine	HMDB
Pantothenoylcysteine 4’-phosphate	HMDB

Chemical Formula

C₁₂H₂₃N₂O₉PS

Average Molecular Weight

402.358

Monoisotopic Molecular Weight

402.086187546

IUPAC Name

(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

Traditional Name

(2R)-2-{3-[(2R)-2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido]propanamido}-3-sulfanylpropanoic acid

CAS Registry Number

7196-09-0

SMILES

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

InChI Identifier

InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

InChI Key

XQYALQVLCNHCFT-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
Monoalkyl phosphate
Fatty amide
Monosaccharide
N-acyl-amine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Alkylthiol
Carboxylic acid
Monocarboxylic acid or derivatives
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

L-cysteine derivative (CHEBI:15769 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0001117)

Source

Endogenous

Endogenous (HMDB: HMDB0001117)

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: HMDB0001117)
beta-Alanine Metabolism (PathBank: SMP0002307)
Pantothenate and CoA Biosynthesis (PathBank: SMP0002364)

Pantothenate and CoA biosynthesis (HMDB: HMDB0001117)

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	0.34 g/L	ALOGPS
logP	-0.88	ALOGPS
logP	-2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.78	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.49 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	87.41 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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]+	190.495	31661259
DarkChem	[M-H]-	180.553	31661259
AllCCS	[M+H]+	185.055	32859911
AllCCS	[M-H]-	183.115	32859911
DeepCCS	[M+H]+	191.891	30932474
DeepCCS	[M-H]-	189.464	30932474
DeepCCS	[M-2H]-	223.825	30932474
DeepCCS	[M+Na]+	199.052	30932474
AllCCS	[M+H]+	185.1	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	184.1	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Phosphopantothenoylcysteine	CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	4056.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine	CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	2533.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine	CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O	3495.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Phosphopantothenoylcysteine,1TMS,isomer #1	CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3138.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TMS,isomer #2	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	3091.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TMS,isomer #3	CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3196.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TMS,isomer #4	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	3200.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TMS,isomer #5	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	3149.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TMS,isomer #6	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	3133.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #1	CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	3026.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3196.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #11	CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	3212.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #12	CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	3149.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #13	CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	3130.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #14	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3156.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #15	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3152.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #16	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C)[Si](C)(C)C	3071.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #2	CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3136.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #3	CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	3134.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #4	CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	3110.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #5	CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	3066.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #6	CC(C)(COP(=O)(O)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	3121.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #7	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O[Si](C)(C)C	3095.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #8	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3046.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TMS,isomer #9	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3048.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #1	CC(C)(COP(=O)(O)O[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	3079.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #1	CC(C)(COP(=O)(O)O[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	2884.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #1	CC(C)(COP(=O)(O)O[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	3981.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #10	CC(C)(COP(=O)(O)O)[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	3119.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #10	CC(C)(COP(=O)(O)O)[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	3116.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #10	CC(C)(COP(=O)(O)O)[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	4648.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #11	CC(C)(COP(=O)(O)O)[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	3055.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #11	CC(C)(COP(=O)(O)O)[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	3031.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #11	CC(C)(COP(=O)(O)O)[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	4172.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	3149.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	2924.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C	3936.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #13	CC(C)(COP(=O)(O)O[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	3148.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #13	CC(C)(COP(=O)(O)O[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	3040.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #13	CC(C)(COP(=O)(O)O[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	4430.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #14	CC(C)(COP(=O)(O)O[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	3075.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #14	CC(C)(COP(=O)(O)O[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	2943.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #14	CC(C)(COP(=O)(O)O[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	4077.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #15	CC(C)(COP(=O)(O)O[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	3078.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #15	CC(C)(COP(=O)(O)O[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	2977.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #15	CC(C)(COP(=O)(O)O[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	4055.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #16	CC(C)(COP(=O)(O)O)[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	3088.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #16	CC(C)(COP(=O)(O)O)[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	3120.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #16	CC(C)(COP(=O)(O)O)[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	4723.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #17	CC(C)(COP(=O)(O)O)[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	3111.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #17	CC(C)(COP(=O)(O)O)[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	3124.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #17	CC(C)(COP(=O)(O)O)[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	4716.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #18	CC(C)(COP(=O)(O)O)[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	3016.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #18	CC(C)(COP(=O)(O)O)[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	3032.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #18	CC(C)(COP(=O)(O)O)[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	4229.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #19	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	3210.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #19	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	3095.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #19	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C)C(=O)O	4247.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #2	CC(C)(COP(=O)(O)O)[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	3071.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #2	CC(C)(COP(=O)(O)O)[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	3037.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #2	CC(C)(COP(=O)(O)O)[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	4573.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #20	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	3131.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #20	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	2984.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #20	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C	3985.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #21	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	3129.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #21	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	3012.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #21	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C	3955.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #22	CC(C)(COP(=O)(O)O[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	3162.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #22	CC(C)(COP(=O)(O)O[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	3104.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #22	CC(C)(COP(=O)(O)O[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	4510.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #23	CC(C)(COP(=O)(O)O[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	3166.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #23	CC(C)(COP(=O)(O)O[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	3112.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #23	CC(C)(COP(=O)(O)O[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	4478.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #24	CC(C)(COP(=O)(O)O[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	3077.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #24	CC(C)(COP(=O)(O)O[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	3032.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #24	CC(C)(COP(=O)(O)O[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	4098.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #25	CC(C)(COP(=O)(O)O)[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	3127.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #25	CC(C)(COP(=O)(O)O)[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	3215.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #25	CC(C)(COP(=O)(O)O)[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	4771.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #3	CC(C)(COP(=O)(O)O)[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	3023.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #3	CC(C)(COP(=O)(O)O)[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	2928.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #3	CC(C)(COP(=O)(O)O)[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	4154.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #4	CC(C)(COP(=O)(O)O)[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	2999.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #4	CC(C)(COP(=O)(O)O)[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	2966.7	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #4	CC(C)(COP(=O)(O)O)[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	4127.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3150.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	2922.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3896.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #6	CC(C)(COP(=O)(O)O[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	3159.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #6	CC(C)(COP(=O)(O)O[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	3036.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #6	CC(C)(COP(=O)(O)O[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	4378.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #7	CC(C)(COP(=O)(O)O[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	3104.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #7	CC(C)(COP(=O)(O)O[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	2948.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #7	CC(C)(COP(=O)(O)O[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	4035.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #8	CC(C)(COP(=O)(O)O[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	3072.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #8	CC(C)(COP(=O)(O)O[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	2975.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #8	CC(C)(COP(=O)(O)O[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	4000.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #9	CC(C)(COP(=O)(O)O)[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	3133.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #9	CC(C)(COP(=O)(O)O)[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	3127.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TMS,isomer #9	CC(C)(COP(=O)(O)O)[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	4688.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3108.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	2911.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3741.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3087.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3015.7	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3754.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #11	CC(C)(COP(=O)(O)O[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	3145.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #11	CC(C)(COP(=O)(O)O[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	3092.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #11	CC(C)(COP(=O)(O)O[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	4112.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #12	CC(C)(COP(=O)(O)O[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	3137.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #12	CC(C)(COP(=O)(O)O[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	3099.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #12	CC(C)(COP(=O)(O)O[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	4065.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #13	CC(C)(COP(=O)(O)O[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	3072.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #13	CC(C)(COP(=O)(O)O[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	3059.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #13	CC(C)(COP(=O)(O)O[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	3865.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #14	CC(C)(COP(=O)(O)O)[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	3129.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #14	CC(C)(COP(=O)(O)O)[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	3196.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #14	CC(C)(COP(=O)(O)O)[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	4312.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #15	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3184.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #15	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3065.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #15	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3951.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3059.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	2983.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3834.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #17	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3087.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #17	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3025.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #17	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3813.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #18	CC(C)(COP(=O)(O)O[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	3115.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #18	CC(C)(COP(=O)(O)O[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	3094.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #18	CC(C)(COP(=O)(O)O[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	4183.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #19	CC(C)(COP(=O)(O)O[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	3150.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #19	CC(C)(COP(=O)(O)O[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	3109.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #19	CC(C)(COP(=O)(O)O[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	4172.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #2	CC(C)(COP(=O)(O)O[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	3129.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #2	CC(C)(COP(=O)(O)O[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	3031.1	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #2	CC(C)(COP(=O)(O)O[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	3987.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #20	CC(C)(COP(=O)(O)O[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	3042.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #20	CC(C)(COP(=O)(O)O[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	3065.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #20	CC(C)(COP(=O)(O)O[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	3925.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #21	CC(C)(COP(=O)(O)O)[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	3093.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #21	CC(C)(COP(=O)(O)O)[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	3192.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #21	CC(C)(COP(=O)(O)O)[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	4410.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #22	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3163.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #22	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3118.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #22	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	4049.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #23	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3185.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #23	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3126.7	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #23	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	4012.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #24	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3080.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #24	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3086.7	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #24	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3847.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #25	CC(C)(COP(=O)(O)O[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	3145.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #25	CC(C)(COP(=O)(O)O[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	3170.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #25	CC(C)(COP(=O)(O)O[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	4245.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #3	CC(C)(COP(=O)(O)O[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	3034.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #3	CC(C)(COP(=O)(O)O[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	2957.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #3	CC(C)(COP(=O)(O)O[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	3851.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3024.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3004.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3831.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #5	CC(C)(COP(=O)(O)O)[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	3080.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #5	CC(C)(COP(=O)(O)O)[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	3107.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #5	CC(C)(COP(=O)(O)O)[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	4224.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #6	CC(C)(COP(=O)(O)O)[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	3078.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #6	CC(C)(COP(=O)(O)O)[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	3119.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #6	CC(C)(COP(=O)(O)O)[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	4202.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3003.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3064.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3954.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3190.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3050.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3863.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3094.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	2984.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3778.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3153.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3043.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3585.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3068.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3098.1	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3677.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #11	CC(C)(COP(=O)(O)O[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	3150.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #11	CC(C)(COP(=O)(O)O[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	3165.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #11	CC(C)(COP(=O)(O)O[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	3861.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3122.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3108.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3785.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #13	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3156.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #13	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3122.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #13	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3767.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #14	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3038.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #14	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3107.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #14	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3741.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #15	CC(C)(COP(=O)(O)O[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	3126.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #15	CC(C)(COP(=O)(O)O[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	3167.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #15	CC(C)(COP(=O)(O)O[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	3965.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3167.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3180.1	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3855.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #2	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3031.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #2	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	2986.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #2	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3666.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #3	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3025.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #3	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3035.7	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #3	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3651.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3106.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3087.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3769.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #5	CC(C)(COP(=O)(O)O[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	3101.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #5	CC(C)(COP(=O)(O)O[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	3105.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #5	CC(C)(COP(=O)(O)O[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	3746.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #6	CC(C)(COP(=O)(O)O[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	3016.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #6	CC(C)(COP(=O)(O)O[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	3090.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #6	CC(C)(COP(=O)(O)O[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	3745.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3099.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3193.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3945.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3159.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3093.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3686.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3153.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3108.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,5TMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3642.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3129.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3102.1	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3460.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #2	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3125.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #2	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3115.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #2	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3438.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #3	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3022.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #3	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3126.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #3	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3612.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3118.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3171.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #4	CC(C)(COP(=O)(O)O[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	3603.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3163.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3168.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3519.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #6	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3140.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #6	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3176.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,6TMS,isomer #6	CC(C)(COP(=O)(O[Si](C)(C)C)O[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	3642.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,1TBDMS,isomer #1	CC(C)(COP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3345.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TBDMS,isomer #2	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O[Si](C)(C)C(C)(C)C	3334.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TBDMS,isomer #3	CC(C)(COP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3443.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TBDMS,isomer #4	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS[Si](C)(C)C(C)(C)C)C(=O)O	3391.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TBDMS,isomer #5	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)N(CCC(=O)N[C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3381.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,1TBDMS,isomer #6	CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)N([C@@H](CS)C(=O)O)[Si](C)(C)C(C)(C)C	3362.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #1	CC(C)(COP(=O)(O)O)[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	3479.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(=O)O	3682.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #11	CC(C)(COP(=O)(O)O[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	3650.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #12	CC(C)(COP(=O)(O)O[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	3613.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #13	CC(C)(COP(=O)(O)O[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	3614.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #14	CC(C)(COP(=O)(O)O)[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	3577.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #15	CC(C)(COP(=O)(O)O)[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	3595.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #16	CC(C)(COP(=O)(O)O)[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	3548.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #2	CC(C)(COP(=O)(O)O[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	3591.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #3	CC(C)(COP(=O)(O)O)[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	3539.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #4	CC(C)(COP(=O)(O)O)[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	3555.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #5	CC(C)(COP(=O)(O)O)[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	3516.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #6	CC(C)(COP(=O)(O)O[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	3598.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3536.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #8	CC(C)(COP(=O)(O)O)[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	3507.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,2TBDMS,isomer #9	CC(C)(COP(=O)(O)O)[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	3514.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #1	CC(C)(COP(=O)(O)O[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	3752.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #1	CC(C)(COP(=O)(O)O[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	3398.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #1	CC(C)(COP(=O)(O)O[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	4149.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #10	CC(C)(COP(=O)(O)O)[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	3776.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #10	CC(C)(COP(=O)(O)O)[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	3628.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #10	CC(C)(COP(=O)(O)O)[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	4572.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #11	CC(C)(COP(=O)(O)O)[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	3740.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #11	CC(C)(COP(=O)(O)O)[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	3537.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #11	CC(C)(COP(=O)(O)O)[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	4278.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3835.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3405.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #12	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4139.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #13	CC(C)(COP(=O)(O)O[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	3830.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #13	CC(C)(COP(=O)(O)O[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	3566.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #13	CC(C)(COP(=O)(O)O[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	4478.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #14	CC(C)(COP(=O)(O)O[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	3761.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #14	CC(C)(COP(=O)(O)O[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	3459.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #14	CC(C)(COP(=O)(O)O[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	4245.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #15	CC(C)(COP(=O)(O)O[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	3776.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #15	CC(C)(COP(=O)(O)O[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	3473.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #15	CC(C)(COP(=O)(O)O[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	4213.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #16	CC(C)(COP(=O)(O)O)[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	3741.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #16	CC(C)(COP(=O)(O)O)[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	3641.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #16	CC(C)(COP(=O)(O)O)[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	4677.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #17	CC(C)(COP(=O)(O)O)[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	3791.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #17	CC(C)(COP(=O)(O)O)[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	3638.1	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #17	CC(C)(COP(=O)(O)O)[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	4660.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #18	CC(C)(COP(=O)(O)O)[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	3704.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #18	CC(C)(COP(=O)(O)O)[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	3544.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #18	CC(C)(COP(=O)(O)O)[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	4332.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #19	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3899.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #19	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3565.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #19	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4373.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #2	CC(C)(COP(=O)(O)O)[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	3722.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #2	CC(C)(COP(=O)(O)O)[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	3578.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #2	CC(C)(COP(=O)(O)O)[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	4512.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #20	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3830.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #20	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3468.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #20	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4186.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #21	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3835.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #21	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3465.7	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #21	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4148.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #22	CC(C)(COP(=O)(O)O[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	3836.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #22	CC(C)(COP(=O)(O)O[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	3616.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #22	CC(C)(COP(=O)(O)O[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	4567.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #23	CC(C)(COP(=O)(O)O[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	3862.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #23	CC(C)(COP(=O)(O)O[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	3608.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #23	CC(C)(COP(=O)(O)O[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	4526.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #24	CC(C)(COP(=O)(O)O[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	3785.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #24	CC(C)(COP(=O)(O)O[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	3524.1	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #24	CC(C)(COP(=O)(O)O[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	4253.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #25	CC(C)(COP(=O)(O)O)[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	3787.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #25	CC(C)(COP(=O)(O)O)[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	3698.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #25	CC(C)(COP(=O)(O)O)[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	4728.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #3	CC(C)(COP(=O)(O)O)[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	3701.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #3	CC(C)(COP(=O)(O)O)[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	3465.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #3	CC(C)(COP(=O)(O)O)[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	4272.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #4	CC(C)(COP(=O)(O)O)[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	3680.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #4	CC(C)(COP(=O)(O)O)[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	3485.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #4	CC(C)(COP(=O)(O)O)[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	4239.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3840.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3406.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #5	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4090.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #6	CC(C)(COP(=O)(O)O[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	3830.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #6	CC(C)(COP(=O)(O)O[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	3555.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #6	CC(C)(COP(=O)(O)O[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	4408.5	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #7	CC(C)(COP(=O)(O)O[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	3808.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #7	CC(C)(COP(=O)(O)O[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	3462.1	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #7	CC(C)(COP(=O)(O)O[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	4197.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #8	CC(C)(COP(=O)(O)O[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	3771.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #8	CC(C)(COP(=O)(O)O[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	3464.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #8	CC(C)(COP(=O)(O)O[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	4158.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #9	CC(C)(COP(=O)(O)O)[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	3786.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #9	CC(C)(COP(=O)(O)O)[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	3643.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,3TBDMS,isomer #9	CC(C)(COP(=O)(O)O)[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	4621.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3987.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3539.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #1	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4026.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3992.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3610.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #10	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4033.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #11	CC(C)(COP(=O)(O)O[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	4050.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #11	CC(C)(COP(=O)(O)O[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	3716.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #11	CC(C)(COP(=O)(O)O[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	4211.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #12	CC(C)(COP(=O)(O)O[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	4038.1	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #12	CC(C)(COP(=O)(O)O[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	3718.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #12	CC(C)(COP(=O)(O)O[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	4170.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #13	CC(C)(COP(=O)(O)O[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	3983.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #13	CC(C)(COP(=O)(O)O[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	3683.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #13	CC(C)(COP(=O)(O)O[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	4121.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #14	CC(C)(COP(=O)(O)O)[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	4021.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #14	CC(C)(COP(=O)(O)O)[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	3819.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #14	CC(C)(COP(=O)(O)O)[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	4344.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #15	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4053.4	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #15	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3660.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #15	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4143.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3971.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3603.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #16	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4118.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #17	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3974.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #17	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3620.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #17	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4089.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #18	CC(C)(COP(=O)(O)O[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	3997.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #18	CC(C)(COP(=O)(O)O[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	3733.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #18	CC(C)(COP(=O)(O)O[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	4287.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #19	CC(C)(COP(=O)(O)O[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	4049.7	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #19	CC(C)(COP(=O)(O)O[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	3740.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #19	CC(C)(COP(=O)(O)O[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	4268.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #2	CC(C)(COP(=O)(O)O[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	3997.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #2	CC(C)(COP(=O)(O)O[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	3667.2	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #2	CC(C)(COP(=O)(O)O[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	4114.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #20	CC(C)(COP(=O)(O)O[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	3939.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #20	CC(C)(COP(=O)(O)O[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	3696.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #20	CC(C)(COP(=O)(O)O[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	4177.7	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #21	CC(C)(COP(=O)(O)O)[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	3985.8	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #21	CC(C)(COP(=O)(O)O)[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	3831.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #21	CC(C)(COP(=O)(O)O)[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	4434.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #22	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4063.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #22	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3709.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #22	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4234.3	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #23	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4082.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #23	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3708.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #23	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4193.2	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #24	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3997.9	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #24	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3674.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #24	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4124.1	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #25	CC(C)(COP(=O)(O)O[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	4041.6	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #25	CC(C)(COP(=O)(O)O[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	3786.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #25	CC(C)(COP(=O)(O)O[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	4349.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #3	CC(C)(COP(=O)(O)O[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	3947.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #3	CC(C)(COP(=O)(O)O[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	3608.4	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #3	CC(C)(COP(=O)(O)O[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	4115.0	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #4	CC(C)(COP(=O)(O)O[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	3925.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #4	CC(C)(COP(=O)(O)O[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	3632.3	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #4	CC(C)(COP(=O)(O)O[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	4090.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #5	CC(C)(COP(=O)(O)O)[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	3957.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #5	CC(C)(COP(=O)(O)O)[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	3755.5	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #5	CC(C)(COP(=O)(O)O)[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	4271.9	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #6	CC(C)(COP(=O)(O)O)[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	3974.3	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #6	CC(C)(COP(=O)(O)O)[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	3763.6	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #6	CC(C)(COP(=O)(O)O)[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	4252.6	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3899.2	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #7	CC(C)(COP(=O)(O)O)[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	3719.0	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #7	CC(C)(COP(=O)(O)O)[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	4188.4	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4070.5	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3637.8	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #8	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4050.8	Standard polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4024.0	Semi standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	3602.9	Standard non polar	33892256
4'-Phosphopantothenoylcysteine,4TBDMS,isomer #9	CC(C)(COP(=O)(O[Si](C)(C)C(C)(C)C)O[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	4060.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Phosphopantothenoylcysteine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-5932000000-e19576ea46e3ff55ea4a	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Phosphopantothenoylcysteine GC-MS (2 TMS) - 70eV, Positive	splash10-00dj-9320110000-ce6b2ea6ec578a33da61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Phosphopantothenoylcysteine 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 - 4'-Phosphopantothenoylcysteine 10V, Positive-QTOF	splash10-0zpu-1937300000-2b4945f44032ac443f6f	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 20V, Positive-QTOF	splash10-0ab9-1933000000-9a014207b8622cc17a3f	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 40V, Positive-QTOF	splash10-00dl-6900000000-28cae0532b597370b8c8	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 10V, Negative-QTOF	splash10-0f9t-9233300000-4a81e1df035282c806d8	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 20V, Negative-QTOF	splash10-004i-9210000000-3d01cdfc14c84e5ac1ae	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 40V, Negative-QTOF	splash10-004i-9000000000-9066cc0fc827f0850dd4	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 10V, Positive-QTOF	splash10-0pb9-0019700000-b5f554e2b39106e9b142	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 20V, Positive-QTOF	splash10-0a4j-4946100000-539d27a701be7ae98539	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 40V, Positive-QTOF	splash10-0kml-2942000000-db53628649a31094886f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 10V, Negative-QTOF	splash10-0udi-0010900000-45017c3ef01c5d32f9a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 20V, Negative-QTOF	splash10-0ugj-9386600000-4f3317f2957ab1d4daba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Phosphopantothenoylcysteine 40V, Negative-QTOF	splash10-0059-9400000000-fd5c1ffc893118d72018	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE

BiGG ID

43650

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440304

PDB ID

Not Available

ChEBI ID

15769

Food Biomarker Ontology

Not Available

VMH ID

4PPCYS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Manoj N, Ealick SE: Unusual space-group pseudosymmetry in crystals of human phosphopantothenoylcysteine decarboxylase. Acta Crystallogr D Biol Crystallogr. 2003 Oct;59(Pt 10):1762-6. Epub 2003 Sep 19. [PubMed:14501115 ]
Begley TP, Ealick SE: Enzymatic reactions involving novel mechanisms of carbanion stabilization. Curr Opin Chem Biol. 2004 Oct;8(5):508-15. [PubMed:15450493 ]
Kupke T, Schwarz W: 4'-phosphopantetheine biosynthesis in Archaea. J Biol Chem. 2006 Mar 3;281(9):5435-44. Epub 2005 Dec 21. [PubMed:16371361 ]

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

Enzyme Details

5. Phosphopantothenate--cysteine ligase

General function:: Coenzyme transport and metabolism
Specific function:: Catalyzes the first step in the biosynthesis of coenzyme A from vitamin B5, where cysteine is conjugated to 4'-phosphopantothenate to form 4-phosphopantothenoylcysteine.
Gene Name:: PPCS
Uniprot ID:: Q9HAB8
Molecular weight:: 15645.035

Reactions

Adenosine triphosphate + D-4'-Phosphopantothenate + L-Cysteine → Adenosine monophosphate + Pyrophosphate + 4'-Phosphopantothenoylcysteine	details
Cytidine triphosphate + D-4'-Phosphopantothenate + L-Cysteine → Cytidine monophosphate + Pyrophosphate + 4'-Phosphopantothenoylcysteine	details

Enzyme Details

6. Phosphopantothenoylcysteine decarboxylase

General function:: Involved in catalytic activity
Specific function:: Necessary for the biosynthesis of coenzyme A. Catalyzes the decarboxylation of 4-phosphopantothenoylcysteine to form 4'-phosphopantotheine.
Gene Name:: PPCDC
Uniprot ID:: Q96CD2
Molecular weight:: 22394.965

Reactions

4'-Phosphopantothenoylcysteine → Pantetheine 4'-phosphate + Carbon dioxide	details

Showing metabocard for 4'-Phosphopantothenoylcysteine (HMDB0001117)

MOL for HMDB0001117 (4'-Phosphopantothenoylcysteine)

3D MOL for HMDB0001117 (4'-Phosphopantothenoylcysteine)

3D SDF for HMDB0001117 (4'-Phosphopantothenoylcysteine)

3D-SDF for HMDB0001117 (4'-Phosphopantothenoylcysteine)

PDB for HMDB0001117 (4'-Phosphopantothenoylcysteine)

3D PDB for HMDB0001117 (4'-Phosphopantothenoylcysteine)

SMILES for HMDB0001117 (4'-Phosphopantothenoylcysteine)

INCHI for HMDB0001117 (4'-Phosphopantothenoylcysteine)

Structure for HMDB0001117 (4'-Phosphopantothenoylcysteine)

3D Structure for HMDB0001117 (4'-Phosphopantothenoylcysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions

Reactions