Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:27 UTC

Update Date

2021-09-14 15:19:58 UTC

HMDB ID

HMDB0028782

Secondary Accession Numbers

HMDB28782

Metabolite Identification

Common Name

Cysteinyl-Phenylalanine

Description

Cysteinyl-Phenylalanine is a dipeptide composed of cysteine and phenylalanine. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0028782
     RDKit          3D
Cysteinyl-Phenylalanine
 34 34  0  0  0  0  0  0  0  0999 V2000
    1.5640    0.7478   -2.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    1.1865   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.3263   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.3739   -1.1905 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.3113   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.6881    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.0138   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.1363    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1819    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.8540    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.7485   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.3567   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -2.0798   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -1.2014    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.6002    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    2.1506    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    2.8359    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    2.3574    2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.1611   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.4919   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    2.2186   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.8152   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.3393   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -1.7192    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.7058   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.4780    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.8286    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.0407    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.9502   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -3.0487   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.5454   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.9662    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.0827    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    3.0903    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
M  END


  Mrv1652304062013342D          

 18 18  0  0  0  0            999 V2000
    3.3809   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -4.4270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028782

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O3S/c13-9(7-18)11(15)14-10(12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
XZFYRXDAULDNFX-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O3S

> <MOLECULAR_WEIGHT>
268.332

> <EXACT_MASS>
268.088163078

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.669958187753856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.32

> <JCHEM_LOGP>
-1.674713271069642

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.981170969495677

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7320812332984374

> <JCHEM_PKA_STRONGEST_BASIC>
8.074970915455195

> <JCHEM_POLAR_SURFACE_AREA>
92.42000000000002

> <JCHEM_REFRACTIVITY>
70.14

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-sulfanylpropanamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028782
     RDKit          3D
Cysteinyl-Phenylalanine
 34 34  0  0  0  0  0  0  0  0999 V2000
    1.5640    0.7478   -2.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    1.1865   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.3263   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.3739   -1.1905 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.3113   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.6881    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.0138   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.1363    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1819    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.8540    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.7485   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.3567   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -2.0798   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -1.2014    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.6002    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    2.1506    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    2.8359    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    2.3574    2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.1611   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.4919   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    2.2186   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.8152   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.3393   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -1.7192    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.7058   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.4780    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.8286    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.0407    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.9502   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -3.0487   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.5454   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.9662    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.0827    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    3.0903    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0       6.311  -5.596   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.311  -8.264   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       1.691  -8.264   0.000  0.00  0.00           S+0
HETATM    7  N   UNK     0       3.231  -5.596   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931  -2.929   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.931  -5.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.161  -6.930   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.851  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    1    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    8   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0028782
HETATM    1  N1  UNL     1       1.564   0.748  -2.584  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.569   1.187  -1.671  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.800   0.326  -1.654  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.449  -1.374  -1.190  1.00  0.00           S  
HETATM    5  C3  UNL     1       1.979   1.311  -0.314  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.703   1.688   0.657  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.616   1.014  -0.093  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.058   1.136   1.211  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.412  -0.182   1.781  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.448  -0.854   0.988  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.182  -1.748  -0.037  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.201  -2.357  -0.752  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.522  -2.080  -0.453  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.805  -1.201   0.553  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.774  -0.600   1.260  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.007   2.151   1.313  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.394   2.836   0.314  1.00  0.00           O  
HETATM   18  O3  UNL     1      -1.601   2.357   2.549  1.00  0.00           O  
HETATM   19  H1  UNL     1       1.135  -0.161  -2.379  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.937   1.492  -2.916  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.876   2.219  -1.966  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.534   0.815  -0.984  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.233   0.339  -2.674  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.047  -1.719   0.035  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.034   0.706  -0.899  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.865   1.478   1.904  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.476  -0.829   1.973  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.836   0.041   2.789  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.153  -1.950  -0.253  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.018  -3.049  -1.545  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.333  -2.545  -1.001  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.831  -0.966   0.807  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.027   0.083   2.044  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.332   3.090   3.187  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    5   21
CONECT    3    4   22   23
CONECT    4   24
CONECT    5    6    6    7
CONECT    7    8   25
CONECT    8    9   16   26
CONECT    9   10   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
CONECT   16   17   17   18
CONECT   18   34
END

HMDB0028782
     RDKit          3D
Cysteinyl-Phenylalanine
 34 34  0  0  0  0  0  0  0  0999 V2000
    1.5640    0.7478   -2.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    1.1865   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.3263   -1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -1.3739   -1.1905 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    1.3113   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.6881    0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.0138   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    1.1363    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1819    1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.8540    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -1.7485   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -2.3567   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -2.0798   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -1.2014    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -0.6002    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068    2.1506    1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    2.8359    0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    2.3574    2.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.1611   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.4919   -2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    2.2186   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.8152   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.3393   -2.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -1.7192    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.7058   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    1.4780    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755   -0.8286    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    0.0407    2.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.9502   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -3.0487   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -2.5454   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306   -0.9662    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269    0.0827    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    3.0903    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 16 18  1  0
 15 10  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
C-F Dipeptide	HMDB
CF Dipeptide	HMDB
Cys-phe	HMDB
Cysteine phenylalanine dipeptide	HMDB
Cysteine-phenylalanine dipeptide	HMDB
Cysteinylphenylalanine	HMDB
L-Cysteinyl-L-phenylalanine	HMDB
2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-phenylpropanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-phenylpropanoate	HMDB
2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-phenylpropanoic acid	HMDB

Chemical Formula

C₁₂H₁₆N₂O₃S

Average Molecular Weight

268.332

Monoisotopic Molecular Weight

268.088163078

IUPAC Name

2-(2-amino-3-sulfanylpropanamido)-3-phenylpropanoic acid

Traditional Name

2-(2-amino-3-sulfanylpropanamido)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

NC(CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C12H16N2O3S/c13-9(7-18)11(15)14-10(12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,18H,6-7,13H2,(H,14,15)(H,16,17)

InChI Key

XZFYRXDAULDNFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cysteine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Alkylthiol
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Not Available

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	-1.68	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.14 m³·mol⁻¹	ChemAxon
Polarizability	27.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.933	31661259
DarkChem	[M-H]-	160.269	31661259
DeepCCS	[M+H]+	166.783	30932474
DeepCCS	[M-H]-	164.425	30932474
DeepCCS	[M-2H]-	197.791	30932474
DeepCCS	[M+Na]+	174.399	30932474
AllCCS	[M+H]+	160.2	32859911
AllCCS	[M+H-H2O]+	156.8	32859911
AllCCS	[M+NH4]+	163.3	32859911
AllCCS	[M+Na]+	164.2	32859911
AllCCS	[M-H]-	160.7	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	161.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Phenylalanine	NC(CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O	3707.0	Standard polar	33892256
Cysteinyl-Phenylalanine	NC(CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2128.5	Standard non polar	33892256
Cysteinyl-Phenylalanine	NC(CS)C(=O)NC(CC1=CC=CC=C1)C(O)=O	2556.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cysteinyl-Phenylalanine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CS	2340.5	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,1TMS,isomer #2	C[Si](C)(C)SCC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2482.1	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,1TMS,isomer #3	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2398.5	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C(N)CS)C(CC1=CC=CC=C1)C(=O)O	2367.2	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CS[Si](C)(C)C	2457.4	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CS[Si](C)(C)C	2361.1	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2386.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #2	C[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2307.0	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS)[Si](C)(C)C	2311.3	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS)[Si](C)(C)C	2228.5	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2504.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #4	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2453.0	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #5	C[Si](C)(C)SCC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2443.8	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #5	C[Si](C)(C)SCC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2454.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #6	C[Si](C)(C)N(C(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2558.3	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #6	C[Si](C)(C)N(C(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2445.6	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2454.1	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TMS,isomer #7	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2322.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2478.2	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2461.0	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2413.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS[Si](C)(C)C)[Si](C)(C)C	2472.1	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2522.5	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C	2511.8	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2394.2	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2387.8	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)SCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2632.8	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)SCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2595.8	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2487.9	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #6	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2531.2	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2559.3	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=CC=C1)C(=O)O	2526.4	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2587.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2620.4	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2462.7	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)NC(CS[Si](C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2548.4	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.6	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2585.1	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #4	C[Si](C)(C)SCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2628.4	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TMS,isomer #4	C[Si](C)(C)SCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2684.4	Standard non polar	33892256
Cysteinyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2644.4	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2696.5	Standard non polar	33892256
Cysteinyl-Phenylalanine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CS	2598.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)SCC(N)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2728.4	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2633.5	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CS)C(CC1=CC=CC=C1)C(=O)O	2604.5	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2948.2	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CS[Si](C)(C)C(C)(C)C	2834.1	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2841.5	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2741.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2801.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS)[Si](C)(C)C(C)(C)C	2658.1	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2983.1	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O	2872.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2950.1	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(N)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2873.9	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2973.8	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CS)C(=O)NC(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2830.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2888.2	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2739.9	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3141.1	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3072.6	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3136.8	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(N)CS[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3062.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3161.1	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3070.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3048.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CS)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.2	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.5	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)SCC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3163.2	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3170.4	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3101.0	Standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O	3191.9	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=CC=C1)C(=O)O	3064.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3496.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)NC(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.2	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.9	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CS[Si](C)(C)C(C)(C)C)C(=O)N(C(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3274.6	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.3	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.3	Standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3535.0	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)SCC(C(=O)N(C(CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3361.6	Standard non polar	33892256
Cysteinyl-Phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3689.1	Semi standard non polar	33892256
Cysteinyl-Phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CS[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9320000000-edfdc1aad03958c9f6b5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Phenylalanine GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9160000000-2a284219979c0e8d2636	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cysteinyl-Phenylalanine 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 - Cysteinyl-Phenylalanine 10V, Positive-QTOF	splash10-0gdi-5290000000-aec64930bfa755042a64	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 20V, Positive-QTOF	splash10-004i-9310000000-85e5ded088684884ec4f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 40V, Positive-QTOF	splash10-0006-9100000000-3c325c734e385c12ccec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 10V, Negative-QTOF	splash10-0159-1190000000-337ca9782a5454b9f33f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 20V, Negative-QTOF	splash10-02as-3960000000-01796743945140626bb8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 40V, Negative-QTOF	splash10-00sl-9600000000-c86df41164f229c1df47	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 10V, Positive-QTOF	splash10-014i-0190000000-074f74f496b20a944043	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 20V, Positive-QTOF	splash10-0a6r-9610000000-0db5e593c8d9fe2f0bcd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 40V, Positive-QTOF	splash10-0ab9-9500000000-ad9d76115cdbaee3aba5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 10V, Negative-QTOF	splash10-02t9-0790000000-5ebd61126234aa276c53	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 20V, Negative-QTOF	splash10-0hft-3900000000-ee5ede3be767710faa30	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cysteinyl-Phenylalanine 40V, Negative-QTOF	splash10-001l-9400000000-8783f2f123ca43a762d2	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

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

FDB111832

KNApSAcK ID

Not Available

Chemspider ID

16568287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18218198

PDB ID

Not Available

ChEBI ID

173900

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 Cysteinyl-Phenylalanine (HMDB0028782)

MOL for HMDB0028782 (Cysteinyl-Phenylalanine)

3D MOL for HMDB0028782 (Cysteinyl-Phenylalanine)

3D SDF for HMDB0028782 (Cysteinyl-Phenylalanine)

3D-SDF for HMDB0028782 (Cysteinyl-Phenylalanine)

PDB for HMDB0028782 (Cysteinyl-Phenylalanine)

3D PDB for HMDB0028782 (Cysteinyl-Phenylalanine)

SMILES for HMDB0028782 (Cysteinyl-Phenylalanine)

INCHI for HMDB0028782 (Cysteinyl-Phenylalanine)

Structure for HMDB0028782 (Cysteinyl-Phenylalanine)

3D Structure for HMDB0028782 (Cysteinyl-Phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra