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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:18 UTC

Update Date

2021-09-14 15:47:04 UTC

HMDB ID

HMDB0029000

Secondary Accession Numbers

HMDB29000

Metabolite Identification

Common Name

Phenylalanyllysine

Description

Phenylalanyllysine is a dipeptide composed of phenylalanine and lysine. It is an incomplete breakdown product of protein digestion or protein catabolism. Dipeptides are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Some dipeptides are known to have physiological or cell-signalling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.

Structure

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

HMDB0029000
     RDKit          3D
Phenylalanyllysine
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.2881    1.5581    0.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.6202    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.7869    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.8946    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.5986    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.6736   -0.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3265   -0.3843   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.7478   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.6441   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.9371   -0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3611    2.1535   -0.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.2088   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    0.0289   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.5314    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -0.3177    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969    0.4487    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    1.0048   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    0.7879   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -1.9669   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -2.6574   -1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -2.4874   -1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    2.5048    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.1863    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.6553    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.9123    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -1.0186    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -1.5397    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -1.9984   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -0.3233   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.4141    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.3367    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.1841   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -1.0869    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    0.9181    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.8720   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.5182   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.1882   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.1815   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.1372    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.7355    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201    0.6277    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    1.6054   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.1961   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.4722   -1.7915 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  7 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
M  END


  Mrv1652304062014062D          

 21 21  0  0  0  0            999 V2000
10001.8001 9999.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410000.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.3730 9999.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9999.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.230210000.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9455 9998.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.659010001.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.085410001.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9999.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804210000.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0897 9999.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0896 9998.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8041 9998.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5187 9998.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.512010000.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.800110001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.373010001.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2266 9999.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.940910000.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.6556 9999.8034    0.0000 N   0  0  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  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  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
 15 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029000

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3/c16-9-5-4-8-13(15(20)21)18-14(19)12(17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1

> <INCHI_KEY>
FADYJNXDPBKVCA-STQMWFEESA-N

> <FORMULA>
C15H23N3O3

> <MOLECULAR_WEIGHT>
293.367

> <EXACT_MASS>
293.173941613

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.251745529568495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanoic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-1.9176659151628865

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.881883454418613

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.79821797743586

> <JCHEM_PKA_STRONGEST_BASIC>
10.20806804136049

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
79.7259

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029000
     RDKit          3D
Phenylalanyllysine
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.2881    1.5581    0.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.6202    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.7869    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.8946    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.5986    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.6736   -0.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3265   -0.3843   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.7478   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.6441   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.9371   -0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3611    2.1535   -0.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.2088   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    0.0289   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.5314    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -0.3177    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969    0.4487    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    1.0048   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    0.7879   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -1.9669   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -2.6574   -1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -2.4874   -1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    2.5048    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.1863    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.6553    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.9123    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -1.0186    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -1.5397    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -1.9984   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -0.3233   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.4141    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.3367    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.1841   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -1.0869    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    0.9181    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.8720   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.5182   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.1882   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.1815   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.1372    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.7355    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201    0.6277    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    1.6054   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.1961   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.4722   -1.7915 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  7 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  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  C   UNK     0    8670.0278666.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.6938667.069   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.3638666.300   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8666.0308667.069   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.6988666.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3638667.069   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8664.6988664.762   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8666.0308668.607   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8668.6938668.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.0358666.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8660.7018667.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8659.3678666.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.3678664.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.7018663.991   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.0358664.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.3568667.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8670.0278669.376   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8667.3638669.376   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8672.6908666.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8674.0238667.069   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0    8675.3578666.300   0.000  0.00  0.00           N+0
CONECT    1    2   16                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   10                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   17   18                                                  
CONECT   10   11   15    6                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    1   19                                                       
CONECT   17    9                                                            
CONECT   18    9                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0029000
HETATM    1  N1  UNL     1       5.288   1.558   0.823  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.910   0.620   1.860  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.964  -0.787   1.334  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.007  -0.895   0.150  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.584  -0.599   0.508  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.722  -0.674  -0.699  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.326  -0.384  -0.392  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.383   0.748  -0.840  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.132   1.644  -1.566  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.804   0.937  -0.465  1.00  0.00           C  
HETATM   11  N3  UNL     1      -2.361   2.154  -0.985  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.626  -0.209  -1.049  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.036   0.029  -0.644  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.468  -0.531   0.540  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.774  -0.318   0.929  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.597   0.449   0.118  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.145   1.005  -1.071  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.836   0.788  -1.457  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.772  -1.967  -1.350  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.697  -2.657  -1.443  1.00  0.00           O  
HETATM   21  O3  UNL     1       2.928  -2.487  -1.881  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.443   2.505   1.185  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.045   1.186   0.215  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.694   0.655   2.674  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.949   0.912   2.303  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.985  -1.019   0.979  1.00  0.00           H  
HETATM   27  H6  UNL     1       4.675  -1.540   2.081  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.104  -1.998  -0.128  1.00  0.00           H  
HETATM   29  H8  UNL     1       4.353  -0.323  -0.724  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.560   0.414   0.987  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.306  -1.337   1.296  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.042   0.184  -1.363  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.140  -1.087   0.200  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.968   0.918   0.629  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.652   2.872  -1.247  1.00  0.00           H  
HETATM   36  H15 UNL     1      -3.151   2.518  -0.426  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.328  -1.188  -0.679  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.504  -0.181  -2.153  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.837  -1.137   1.192  1.00  0.00           H  
HETATM   40  H19 UNL     1      -6.162  -0.735   1.850  1.00  0.00           H  
HETATM   41  H20 UNL     1      -7.620   0.628   0.405  1.00  0.00           H  
HETATM   42  H21 UNL     1      -6.786   1.605  -1.710  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.427   1.196  -2.374  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.118  -3.472  -1.792  1.00  0.00           H  
CONECT    1    2   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   19   32
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   11   12   34
CONECT   11   35   36
CONECT   12   13   37   38
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   43
CONECT   19   20   20   21
CONECT   21   44
END

HMDB0029000
     RDKit          3D
Phenylalanyllysine
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.2881    1.5581    0.8227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.6202    1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -0.7869    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.8946    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -0.5986    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.6736   -0.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3265   -0.3843   -0.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    0.7478   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    1.6441   -1.5657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.9371   -0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3611    2.1535   -0.9854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264   -0.2088   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    0.0289   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -0.5314    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7737   -0.3177    0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5969    0.4487    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1451    1.0048   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360    0.7879   -1.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719   -1.9669   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -2.6574   -1.4432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -2.4874   -1.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4428    2.5048    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    1.1863    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.6553    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9486    0.9123    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9850   -1.0186    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6754   -1.5397    2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041   -1.9984   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -0.3233   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.4141    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -1.3367    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    0.1841   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400   -1.0869    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678    0.9181    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    2.8720   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1512    2.5182   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -1.1882   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -0.1815   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8371   -1.1372    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.7355    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201    0.6277    0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864    1.6054   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    1.1961   -2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -3.4722   -1.7915 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 18 13  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  6
  7 33  1  0
 10 34  1  1
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 21 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S)-6-Amino-2-{[(2S)-2-amino-3-phenylpropanoyl]amino}hexanoic acid	ChEBI
F-K	ChEBI
F-K Dipeptide	ChEBI
FK	ChEBI
FK Dipeptide	ChEBI
L-Phe-L-lys	ChEBI
Phenylalanine lysine dipeptide	ChEBI
(2S)-6-Amino-2-{[(2S)-2-amino-3-phenylpropanoyl]amino}hexanoate	Generator
L-Phenylalanyl-L-lysine	HMDB
N2-L-Phenylalanyl-L-lysine	HMDB
N2-Phenylalanyllysine	HMDB
Phe-lys	HMDB
Phenylalanine-lysine dipeptide	HMDB
Phenylalanyl-lysine	HMDB
Phenylalanyllysine	HMDB, ChEBI

Chemical Formula

C₁₅H₂₃N₃O₃

Average Molecular Weight

293.367

Monoisotopic Molecular Weight

293.173941613

IUPAC Name

(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanoic acid

Traditional Name

(2S)-6-amino-2-[(2S)-2-amino-3-phenylpropanamido]hexanoic acid

CAS Registry Number

6456-72-0

SMILES

NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H23N3O3/c16-9-5-4-8-13(15(20)21)18-14(19)12(17)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1

InChI Key

FADYJNXDPBKVCA-STQMWFEESA-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-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Medium-chain fatty acid
Amino fatty acid
Aralkylamine
Fatty amide
Fatty acyl
Fatty acid
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
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	-1.98	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	79.73 m³·mol⁻¹	ChemAxon
Polarizability	32.25 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
DeepCCS	[M+H]+	176.646	30932474
DeepCCS	[M-H]-	174.288	30932474
DeepCCS	[M-2H]-	207.174	30932474
DeepCCS	[M+Na]+	182.739	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	165.2	32859911
AllCCS	[M+NH4]+	170.9	32859911
AllCCS	[M+Na]+	171.6	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	171.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O	3867.2	Standard polar	33892256
Phenylalanyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O	2449.0	Standard non polar	33892256
Phenylalanyllysine	NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(O)=O	2686.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenylalanyllysine,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1	2626.1	Semi standard non polar	33892256
Phenylalanyllysine,1TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O	2781.2	Semi standard non polar	33892256
Phenylalanyllysine,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O	2684.7	Semi standard non polar	33892256
Phenylalanyllysine,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CCCCN)C(=O)O	2574.0	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2716.6	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2589.3	Standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2630.3	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C	2624.4	Standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2522.4	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2556.7	Standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	2772.5	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O	2701.5	Standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2903.0	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #5	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2702.1	Standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2668.0	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2678.4	Standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2788.6	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #7	C[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2704.5	Standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2600.3	Semi standard non polar	33892256
Phenylalanyllysine,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C	2656.5	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2727.7	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2739.9	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	2715.1	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #10	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN)C(=O)O	2763.5	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	2844.0	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	2711.8	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2617.8	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2689.2	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2749.3	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2740.9	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2547.8	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #5	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2676.0	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2882.1	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2792.2	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2682.1	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2780.1	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2875.5	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2807.1	Standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2789.0	Semi standard non polar	33892256
Phenylalanyllysine,3TMS,isomer #9	C[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2785.0	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2867.9	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2817.8	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2654.7	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C)[Si](C)(C)C	2782.4	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2833.5	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2840.5	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2775.3	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C	2783.3	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2723.2	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2783.7	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #6	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3014.2	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #6	C[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2905.7	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2840.2	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #7	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2860.5	Standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2796.4	Semi standard non polar	33892256
Phenylalanyllysine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2883.0	Standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	3039.0	Semi standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2923.9	Standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2832.9	Semi standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2869.4	Standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2844.5	Semi standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2886.4	Standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3005.9	Semi standard non polar	33892256
Phenylalanyllysine,5TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2971.3	Standard non polar	33892256
Phenylalanyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3069.3	Semi standard non polar	33892256
Phenylalanyllysine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2969.1	Standard non polar	33892256
Phenylalanyllysine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC1=CC=CC=C1	2902.1	Semi standard non polar	33892256
Phenylalanyllysine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O	2985.7	Semi standard non polar	33892256
Phenylalanyllysine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O	2899.6	Semi standard non polar	33892256
Phenylalanyllysine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CCCCN)C(=O)O	2834.9	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3174.1	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2972.0	Standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	3106.2	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2999.7	Standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3052.6	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2950.9	Standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3209.9	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O	3040.1	Standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3345.4	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3027.6	Standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3147.4	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3025.5	Standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3234.4	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3044.8	Standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3094.8	Semi standard non polar	33892256
Phenylalanyllysine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O)[Si](C)(C)C(C)(C)C	3011.2	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3384.7	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3240.1	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	3415.4	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN)C(=O)O	3253.6	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	3533.0	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1	3226.5	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3349.4	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3194.6	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3448.0	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.7	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3272.8	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3197.1	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3558.1	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3284.3	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3366.5	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3249.5	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3583.2	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3275.8	Standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3469.8	Semi standard non polar	33892256
Phenylalanyllysine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3247.0	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3731.1	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3444.1	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.3	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.3	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3761.9	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3442.9	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3673.6	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3385.6	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3614.9	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3401.1	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3912.8	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3505.4	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3707.7	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3460.1	Standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3728.6	Semi standard non polar	33892256
Phenylalanyllysine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3468.2	Standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4090.3	Semi standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3639.4	Standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3874.0	Semi standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC1=CC=CC=C1)C(=O)N([C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3598.6	Standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3910.9	Semi standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3621.5	Standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4052.6	Semi standard non polar	33892256
Phenylalanyllysine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3672.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanyllysine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenylalanyllysine 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 - Phenylalanyllysine 10V, Negative-QTOF	splash10-0006-0090000000-4687aa73641161ed69c8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyllysine 20V, Negative-QTOF	splash10-0006-7980000000-efff038386c8ae44174c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyllysine 40V, Negative-QTOF	splash10-0f96-9400000000-a1efa20a1842ce79dd15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyllysine 10V, Positive-QTOF	splash10-0096-0490000000-df8e1e9f3f04cc67994b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyllysine 20V, Positive-QTOF	splash10-00ec-4950000000-cff28635bb844ab1ca33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenylalanyllysine 40V, Positive-QTOF	splash10-0006-9600000000-a37b4acbe3853f47cc40	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB112018

KNApSAcK ID

Not Available

Chemspider ID

76963305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15607820

PDB ID

Not Available

ChEBI ID

141443

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 Phenylalanyllysine (HMDB0029000)

MOL for HMDB0029000 (Phenylalanyllysine)

3D MOL for HMDB0029000 (Phenylalanyllysine)

3D SDF for HMDB0029000 (Phenylalanyllysine)

3D-SDF for HMDB0029000 (Phenylalanyllysine)

PDB for HMDB0029000 (Phenylalanyllysine)

3D PDB for HMDB0029000 (Phenylalanyllysine)

SMILES for HMDB0029000 (Phenylalanyllysine)

INCHI for HMDB0029000 (Phenylalanyllysine)

Structure for HMDB0029000 (Phenylalanyllysine)

3D Structure for HMDB0029000 (Phenylalanyllysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra