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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:03:00 UTC

Update Date

2021-09-24 10:03:00 UTC

HMDB ID

HMDB0304473

Secondary Accession Numbers

None

Metabolite Identification

Common Name

R-4'-phosphopantothenoyl-L-cysteine

Description

R-4'-phosphopantothenoyl-l-cysteine is a member of the class of 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. R-4'-phosphopantothenoyl-l-cysteine is slightly soluble (in water) and a moderately acidic compound (based on its pKa). R-4'-phosphopantothenoyl-l-cysteine can be found in a number of food items such as peach, chia, persian lime, and yellow pond-lily, which makes R-4'-phosphopantothenoyl-l-cysteine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304473
     RDKit          3D
R-4'-phosphopantothenoyl-L-cysteine
 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.4684   -1.2486    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.6397    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810   -0.7227    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.8086    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    1.2058   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    2.8312   -0.8704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1164    3.2832   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    3.7340   -0.2846 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2155    3.0587   -2.5512 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1585   -1.4508   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -2.7133   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6775   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.8396    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -0.6941   -0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.0217   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.1565   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.2292   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.4156   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.7064   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    0.2581   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    1.1554    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.5869    0.6946 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    0.4202   -1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -0.4007   -2.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    1.4997   -2.0278 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1985   -0.9163    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -1.0316    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -2.3551    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -0.3980   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    0.0048    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.7519    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.0826    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.4315    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -1.0239   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -3.4389   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    0.2878   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -1.3618    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -1.8325   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.9621    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    0.6118   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.6665   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.7996   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    1.0463    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.1921    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    0.9731    1.9571 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
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
M  CHG  3   8  -1   9  -1  25  -1
M  END


  Mrv1533005141521462D          

 25 24  0  0  0  0            999 V2000
   -1.2765   -3.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -1.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -2.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -1.3896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1668   -1.9297    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9195   -0.8495    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1127   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -3.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -4.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -3.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679   -3.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379   -4.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7481   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -4.8196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -2.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -3.4164    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  3   8  -1   9  -1  25  -1
M  END
> <DATABASE_ID>
HMDB0304473

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NC(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)/p-3

> <INCHI_KEY>
XQYALQVLCNHCFT-UHFFFAOYSA-K

> <FORMULA>
C12H20N2O9PS

> <MOLECULAR_WEIGHT>
399.33

> <EXACT_MASS>
399.064359144

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.11495440043795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanamido}-3-sulfanylpropanoate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.966908166

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.492691096684799

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7848516255104236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.810580264485595

> <JCHEM_POLAR_SURFACE_AREA>
190.98

> <JCHEM_REFRACTIVITY>
96.00139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanamido}-3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304473
     RDKit          3D
R-4'-phosphopantothenoyl-L-cysteine
 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.4684   -1.2486    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.6397    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810   -0.7227    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.8086    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    1.2058   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    2.8312   -0.8704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1164    3.2832   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    3.7340   -0.2846 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2155    3.0587   -2.5512 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1585   -1.4508   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -2.7133   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6775   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.8396    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -0.6941   -0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.0217   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.1565   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.2292   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.4156   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.7064   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    0.2581   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    1.1554    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.5869    0.6946 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    0.4202   -1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -0.4007   -2.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    1.4997   -2.0278 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1985   -0.9163    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -1.0316    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -2.3551    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -0.3980   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    0.0048    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.7519    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.0826    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.4315    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -1.0239   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -3.4389   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    0.2878   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -1.3618    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -1.8325   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.9621    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    0.6118   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.6665   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.7996   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    1.0463    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.1921    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    0.9731    1.9571 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
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
M  CHG  3   8  -1   9  -1  25  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -2.383  -5.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.219  -4.631   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.054  -3.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.227  -3.467   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.739  -3.758   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -4.747  -2.594   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -5.755  -1.430   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.911  -3.602   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      -3.583  -1.586   0.000  0.00  0.00           O-1
HETATM   10  C   UNK     0      -0.210  -5.795   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.714  -7.250   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.302  -5.504   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.806  -4.049   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.310  -6.668   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.822  -6.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.830  -7.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.343  -7.250   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.847  -5.795   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       7.351  -8.415   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.863  -8.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.871  -9.288   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      11.383  -8.997   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       9.367  -6.668   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.359  -5.504   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.879  -6.377   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4   10                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0304473
HETATM    1  C1  UNL     1      -3.468  -1.249   2.148  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.746  -0.640   0.807  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.281  -0.723   0.622  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.418   0.809   0.694  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.726   1.206  -0.618  1.00  0.00           O  
HETATM    6  P1  UNL     1      -3.396   2.831  -0.870  1.00  0.00           P  
HETATM    7  O2  UNL     1      -2.116   3.283  -0.228  1.00  0.00           O  
HETATM    8  O3  UNL     1      -4.713   3.734  -0.285  1.00  0.00           O1-
HETATM    9  O4  UNL     1      -3.215   3.059  -2.551  1.00  0.00           O1-
HETATM   10  C5  UNL     1      -3.159  -1.451  -0.311  1.00  0.00           C  
HETATM   11  O5  UNL     1      -3.773  -2.713  -0.206  1.00  0.00           O  
HETATM   12  C6  UNL     1      -1.704  -1.678  -0.213  1.00  0.00           C  
HETATM   13  O6  UNL     1      -1.269  -2.840   0.113  1.00  0.00           O  
HETATM   14  N1  UNL     1      -0.708  -0.694  -0.457  1.00  0.00           N  
HETATM   15  C7  UNL     1       0.698  -1.022  -0.329  1.00  0.00           C  
HETATM   16  C8  UNL     1       1.591   0.156  -0.630  1.00  0.00           C  
HETATM   17  C9  UNL     1       2.998  -0.229  -0.485  1.00  0.00           C  
HETATM   18  O7  UNL     1       3.269  -1.416  -0.151  1.00  0.00           O  
HETATM   19  N2  UNL     1       4.072   0.706  -0.714  1.00  0.00           N  
HETATM   20  C10 UNL     1       5.428   0.258  -0.554  1.00  0.00           C  
HETATM   21  C11 UNL     1       6.083   1.155   0.491  1.00  0.00           C  
HETATM   22  S1  UNL     1       7.804   0.587   0.695  1.00  0.00           S  
HETATM   23  C12 UNL     1       6.113   0.420  -1.859  1.00  0.00           C  
HETATM   24  O8  UNL     1       5.926  -0.401  -2.792  1.00  0.00           O  
HETATM   25  O9  UNL     1       6.968   1.500  -2.028  1.00  0.00           O1-
HETATM   26  H1  UNL     1      -4.198  -0.916   2.908  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.465  -1.032   2.533  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.543  -2.355   2.029  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.531  -0.398  -0.408  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.716   0.005   1.316  1.00  0.00           H  
HETATM   31  H6  UNL     1      -5.630  -1.752   0.768  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.373   1.083   0.884  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.021   1.431   1.407  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.482  -1.024  -1.281  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.137  -3.439  -0.107  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.910   0.288  -0.744  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.939  -1.362   0.699  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.956  -1.832  -1.059  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.339   0.962   0.122  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.369   0.612  -1.615  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.816   1.667  -0.986  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.503  -0.800  -0.261  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.506   1.046   1.426  1.00  0.00           H  
HETATM   44  H19 UNL     1       6.063   2.192   0.127  1.00  0.00           H  
HETATM   45  H20 UNL     1       8.260   0.973   1.957  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   10   11   12   34
CONECT   11   35
CONECT   12   13   13   14
CONECT   14   15   36
CONECT   15   16   37   38
CONECT   16   17   39   40
CONECT   17   18   18   19
CONECT   19   20   41
CONECT   20   21   23   42
CONECT   21   22   43   44
CONECT   22   45
CONECT   23   24   24   25
END

HMDB0304473
     RDKit          3D
R-4'-phosphopantothenoyl-L-cysteine
 45 44  0  0  0  0  0  0  0  0999 V2000
   -3.4684   -1.2486    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464   -0.6397    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2810   -0.7227    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    0.8086    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    1.2058   -0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    2.8312   -0.8704 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.1164    3.2832   -0.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7130    3.7340   -0.2846 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.2155    3.0587   -2.5512 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1585   -1.4508   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7734   -2.7133   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040   -1.6775   -0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -2.8396    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -0.6941   -0.4573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.0217   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    0.1565   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -0.2292   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.4156   -0.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    0.7064   -0.7143 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276    0.2581   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0833    1.1554    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8036    0.5869    0.6946 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    0.4202   -1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9257   -0.4007   -2.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682    1.4997   -2.0278 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.1985   -0.9163    2.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4651   -1.0316    2.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -2.3551    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -0.3980   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    0.0048    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -1.7519    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.0826    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.4315    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -1.0239   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371   -3.4389   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    0.2878   -0.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -1.3618    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -1.8325   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392    0.9621    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688    0.6118   -1.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    1.6665   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5028   -0.7996   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    1.0463    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.1921    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    0.9731    1.9571 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
 10 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
M  CHG  3   8  -1   9  -1  25  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(3-{[2-hydroxy-3,3-dimethyl-1-oxido-4-(phosphonooxy)butylidene]amino}-1-oxidopropylidene)amino]-3-sulfanylpropanoic acid	Generator
2-[(3-{[2-hydroxy-3,3-dimethyl-1-oxido-4-(phosphonooxy)butylidene]amino}-1-oxidopropylidene)amino]-3-sulphanylpropanoate	Generator
2-[(3-{[2-hydroxy-3,3-dimethyl-1-oxido-4-(phosphonooxy)butylidene]amino}-1-oxidopropylidene)amino]-3-sulphanylpropanoic acid	Generator

Chemical Formula

C₁₂H₂₀N₂O₉PS

Average Molecular Weight

399.33

Monoisotopic Molecular Weight

399.064359144

IUPAC Name

2-{3-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanamido}-3-sulfanylpropanoate

Traditional Name

2-{3-[2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanamido]propanamido}-3-sulfanylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NC(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)/p-3

InChI Key

XQYALQVLCNHCFT-UHFFFAOYSA-K

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	-0.14	ALOGPS
logP	-2	ChemAxon
logS	-2.2	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	4	ChemAxon
Polar Surface Area	190.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	96 m³·mol⁻¹	ChemAxon
Polarizability	36.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	182.688	32859911
AllCCS	[M+H-H2O]+	180.492	32859911
AllCCS	[M+Na]+	185.278	32859911
AllCCS	[M+NH4]+	184.703	32859911
AllCCS	[M-H]-	180.516	32859911
AllCCS	[M+Na-2H]-	180.906	32859911
AllCCS	[M+HCOO]-	181.461	32859911
DeepCCS	[M+H]+	187.574	30932474
DeepCCS	[M-H]-	185.178	30932474
DeepCCS	[M-2H]-	218.282	30932474
DeepCCS	[M+Na]+	193.486	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-]	2902.2	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-]	3009.5	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-]	3830.5	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)NC(CS)C(=O)[O-])[Si](C)(C)C	2850.4	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)NC(CS)C(=O)[O-])[Si](C)(C)C	2910.8	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)NC(CS)C(=O)[O-])[Si](C)(C)C	3688.0	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C	2814.6	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C	2913.5	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C	3658.6	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	2926.0	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	3101.9	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	4004.9	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #5	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	2945.7	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #5	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	3072.9	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #5	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	4011.5	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #6	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	2839.7	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #6	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	2985.7	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TMS,isomer #6	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	3774.5	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	2887.3	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	3092.8	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	3549.6	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	2878.0	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	3055.2	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C	3537.7	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	2803.8	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	3021.6	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	3490.7	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	2909.1	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	3145.4	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	3728.9	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,4TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	2878.6	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,4TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	3136.1	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,4TMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C)C(=O)N(CCC(=O)N(C(CS[Si](C)(C)C)C(=O)[O-])[Si](C)(C)C)[Si](C)(C)C	3340.1	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-]	3380.5	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-]	3423.2	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-]	3825.6	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NC(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C	3322.5	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NC(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C	3329.5	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NC(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C	3777.2	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C	3315.4	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C	3321.9	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C	3743.6	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3426.3	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3495.4	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3994.9	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #5	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3453.9	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #5	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3467.5	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #5	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3995.5	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #6	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3374.6	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #6	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.5	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,2TBDMS,isomer #6	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3840.4	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3612.4	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3652.2	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)NC(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3648.4	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3629.8	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3603.3	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #2	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)N(C(CS[Si](C)(C)C(C)(C)C)C(=O)[O-])[Si](C)(C)C(C)(C)C	3637.1	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3557.8	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3582.4	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #3	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(C(CS)C(=O)[O-])[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3676.5	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(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	3658.5	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(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	3680.4	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,3TBDMS,isomer #4	CC(C)(COP(=O)([O-])[O-])C(O)C(=O)N(CCC(=O)N(C(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	3806.0	Standard polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,4TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(C(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	3872.5	Semi standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,4TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(C(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	3810.8	Standard non polar	33892256
R-4'-phosphopantothenoyl-L-cysteine,4TBDMS,isomer #1	CC(C)(COP(=O)([O-])[O-])C(O[Si](C)(C)C(C)(C)C)C(=O)N(CCC(=O)N(C(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	3564.1	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB031144

KNApSAcK ID

Not Available

Chemspider ID

24785136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for R-4'-phosphopantothenoyl-L-cysteine (HMDB0304473)

MOL for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

3D MOL for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

3D SDF for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

3D-SDF for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

PDB for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

3D PDB for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

SMILES for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

INCHI for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

Structure for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

3D Structure for HMDB0304473 (R-4'-phosphopantothenoyl-L-cysteine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized