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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:24:40 UTC

Update Date

2021-09-24 12:24:40 UTC

HMDB ID

HMDB0304786

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lysyl-Phenylalanine

Description

2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid 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. Based on a literature review very few articles have been published on 2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid.

Structure

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

HMDB0304786
     RDKit          3D
Lysyl-Phenylalanine
 44 44  0  0  0  0  0  0  0  0999 V2000
    4.3952    2.3839    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    1.2333    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.0019    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.1292   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.9461   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -1.0969    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -1.4252    1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.2065   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.4510   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.0989   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8845    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.1003   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0247   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.1299    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    1.1966    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    2.1483   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721    2.0789   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    0.9984   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -0.5897    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -1.3746    2.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    0.5000    2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    3.0062    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.9132   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    1.1573   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.2292    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.9373    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.1182    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.1907   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    1.1052   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.6314   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -1.9165   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.1308    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -2.4125    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.8214    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -3.9594   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.0160   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.3957   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.9936   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.6082    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933    1.2663    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    2.9925   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.8278   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.9239   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4446    1.7540 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
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 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
 11 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  0
  7 33  1  0
  7 34  1  0
  9 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


  Mrv1652304032018462D          

 21 21  0  0  0  0            999 V2000
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  4  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304786

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)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)

> <INCHI_KEY>
QCZYYEFXOBKCNQ-UHFFFAOYSA-N

> <FORMULA>
C15H23N3O3

> <MOLECULAR_WEIGHT>
293.3614

> <EXACT_MASS>
293.173941617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.200086769935595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-3.295481230089321

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.24189313030373

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.499020351648813

> <JCHEM_PKA_STRONGEST_BASIC>
10.30430440996334

> <JCHEM_POLAR_SURFACE_AREA>
121.93000000000002

> <JCHEM_REFRACTIVITY>
80.2476

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304786
     RDKit          3D
Lysyl-Phenylalanine
 44 44  0  0  0  0  0  0  0  0999 V2000
    4.3952    2.3839    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    1.2333    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.0019    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.1292   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.9461   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -1.0969    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -1.4252    1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.2065   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.4510   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.0989   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8845    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.1003   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0247   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.1299    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    1.1966    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    2.1483   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721    2.0789   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    0.9984   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -0.5897    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -1.3746    2.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    0.5000    2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    3.0062    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.9132   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    1.1573   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.2292    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.9373    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.1182    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.1907   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    1.1052   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.6314   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -1.9165   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.1308    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -2.4125    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.8214    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -3.9594   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.0160   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.3957   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.9936   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.6082    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933    1.2663    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    2.9925   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.8278   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.9239   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4446    1.7540 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
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 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
 11 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  0
  7 33  1  0
  7 34  1  0
  9 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                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      10.669   6.160   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      17.338   8.470   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      18.672   4.620   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.339   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      22.673   3.850   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2   11                                                       
CONECT    7    3   11                                                       
CONECT    8    4   12                                                       
CONECT    9    5   16                                                       
CONECT   10   11   13                                                       
CONECT   11    6    7   10                                                  
CONECT   12    8   14   17                                                  
CONECT   13   10   15   18                                                  
CONECT   14   12   18   19                                                  
CONECT   15   13   20   21                                                  
CONECT   16    9                                                            
CONECT   17   12                                                            
CONECT   18   13   14                                                       
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   15                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0304786
HETATM    1  N1  UNL     1       4.395   2.384   0.210  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.241   1.233   0.084  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.320  -0.002   0.198  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.349   0.129  -0.927  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.346  -0.946  -1.079  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.458  -1.097   0.124  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.142  -1.425   1.340  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.515  -2.206  -0.176  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.076  -3.451  -0.435  1.00  0.00           O  
HETATM   10  N3  UNL     1      -0.747  -2.099  -0.212  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.489  -0.885   0.031  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.864  -1.100  -0.557  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.768   0.025  -0.409  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.577   0.130   0.691  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.451   1.197   0.857  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.467   2.148  -0.141  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.672   2.079  -1.259  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.824   0.998  -1.370  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.508  -0.590   1.471  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.917  -1.375   2.291  1.00  0.00           O  
HETATM   21  O3  UNL     1      -2.129   0.500   2.039  1.00  0.00           O  
HETATM   22  H1  UNL     1       4.703   3.006   0.989  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.428   2.913  -0.706  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.690   1.157  -0.939  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.996   1.229   0.874  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.896  -0.937   0.173  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.843   0.118   1.208  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.910   0.191  -1.907  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.818   1.105  -0.837  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.663  -0.631  -1.922  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.799  -1.916  -1.393  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.902  -0.131   0.219  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.005  -2.413   1.649  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.817  -0.821   2.138  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.915  -3.959  -1.313  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.041  -0.016  -0.515  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.700  -1.396  -1.625  1.00  0.00           H  
HETATM   38  H17 UNL     1      -3.333  -1.994  -0.082  1.00  0.00           H  
HETATM   39  H18 UNL     1      -4.585  -0.608   1.495  1.00  0.00           H  
HETATM   40  H19 UNL     1      -6.093   1.266   1.746  1.00  0.00           H  
HETATM   41  H20 UNL     1      -6.137   2.992  -0.042  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.685   2.828  -2.044  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.181   0.924  -2.256  1.00  0.00           H  
HETATM   44  H23 UNL     1      -2.059   1.445   1.754  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    8   32
CONECT    7   33   34
CONECT    8    9   10   10
CONECT    9   35
CONECT   10   11
CONECT   11   12   19   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

HMDB0304786
     RDKit          3D
Lysyl-Phenylalanine
 44 44  0  0  0  0  0  0  0  0999 V2000
    4.3952    2.3839    0.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412    1.2333    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200   -0.0019    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    0.1292   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463   -0.9461   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -1.0969    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419   -1.4252    1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -2.2065   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -3.4510   -0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.0989   -0.2124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -0.8845    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.1003   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    0.0247   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768    0.1299    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4506    1.1966    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4666    2.1483   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6721    2.0789   -1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8243    0.9984   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5078   -0.5897    1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -1.3746    2.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290    0.5000    2.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7033    3.0062    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.9132   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6897    1.1573   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    1.2292    0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.9373    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425    0.1182    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.1907   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    1.1052   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -0.6314   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7992   -1.9165   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -0.1308    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -2.4125    1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.8214    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -3.9594   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -0.0160   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.3957   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333   -1.9936   -0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845   -0.6082    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933    1.2663    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369    2.9925   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    2.8278   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1809    0.9239   -2.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    1.4446    1.7540 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
  6  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 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
 11 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  0
  7 33  1  0
  7 34  1  0
  9 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 Stereo Labels

Synonyms

Value	Source
2-[(2,6-Diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoate	Generator
K-F Dipeptide	HMDB
KF Dipeptide	HMDB
L-Lysyl-L-phenylalanine	HMDB
Lys-phe	HMDB
Lysine phenylalanine dipeptide	HMDB
Lysine-phenylalanine dipeptide	HMDB
Lysylphenylalanine	HMDB
Lysylphenylalanine diacetate, (L)-isomer	MeSH, HMDB
Lysylphenylalanine dihydrochloride, (L)-isomer	MeSH, HMDB
Lysylphenylalanine monohydrochloride, (L)-isomer	MeSH, HMDB

Chemical Formula

C₁₅H₂₃N₃O₃

Average Molecular Weight

293.3614

Monoisotopic Molecular Weight

293.173941617

IUPAC Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

Traditional Name

2-[(2,6-diamino-1-hydroxyhexylidene)amino]-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

NCCCCC(N)C(O)=NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)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)

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-3.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.25 m³·mol⁻¹	ChemAxon
Polarizability	32.2 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
AllCCS	[M+H]+	168.741	32859911
AllCCS	[M+H-H2O]+	165.771	32859911
AllCCS	[M+Na]+	172.276	32859911
AllCCS	[M+NH4]+	171.488	32859911
AllCCS	[M-H]-	170.848	32859911
AllCCS	[M+Na-2H]-	171.289	32859911
AllCCS	[M+HCOO]-	171.897	32859911
DeepCCS	[M+H]+	170.65	30932474
DeepCCS	[M-H]-	168.292	30932474
DeepCCS	[M-2H]-	201.178	30932474
DeepCCS	[M+Na]+	176.743	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2524.7	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2537.5	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #1	C[Si](C)(C)NC(CCCCN)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3565.3	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2846.3	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2783.6	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #10	C[Si](C)(C)NCCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3558.9	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(N)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2584.8	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(N)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2599.7	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #2	C[Si](C)(C)NCCCCC(N)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3807.3	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2653.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2637.4	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #3	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	3430.3	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2746.1	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2640.4	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #4	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	3685.4	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2785.8	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2712.4	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #5	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3919.4	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2689.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2657.7	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #6	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3424.9	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2735.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2701.3	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	3675.3	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2791.3	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2742.0	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3968.4	Standard polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O	2834.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O	2761.2	Standard non polar	33892256
Lysyl-Phenylalanine,3TMS,isomer #9	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O	3608.3	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2614.7	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2641.6	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #1	C[Si](C)(C)NCCCCC(N[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3125.3	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2729.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2646.0	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CCCCN)N([Si](C)(C)C)[Si](C)(C)C	3458.7	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2761.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2705.7	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3750.4	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2785.7	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	2720.3	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #4	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C	3354.7	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2808.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2740.6	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #5	C[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3324.7	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2777.2	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2762.2	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #6	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C	3365.7	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2807.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2785.4	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #7	C[Si](C)(C)NCCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3316.9	Standard polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #8	C[Si](C)(C)N(CCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2972.2	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #8	C[Si](C)(C)N(CCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2892.7	Standard non polar	33892256
Lysyl-Phenylalanine,4TMS,isomer #8	C[Si](C)(C)N(CCCCC(C(O)=NC(CC1=CC=CC=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3499.5	Standard polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2803.6	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2738.1	Standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #1	C[Si](C)(C)NC(CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3069.2	Standard polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2821.2	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2753.1	Standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #2	C[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3023.1	Standard polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #3	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3026.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #3	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2830.6	Standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #3	C[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3256.7	Standard polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2998.1	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2898.6	Standard non polar	33892256
Lysyl-Phenylalanine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3267.2	Standard polar	33892256
Lysyl-Phenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3086.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2851.3	Standard non polar	33892256
Lysyl-Phenylalanine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C)C(CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2986.2	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3151.0	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3040.9	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3715.9	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(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	3485.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(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	3264.7	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCCC(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	3735.7	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(N)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3235.1	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(N)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3116.5	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(N)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3951.4	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3261.2	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3085.8	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3633.2	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.8	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.6	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.9	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3443.2	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.0	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.8	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3293.4	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3184.7	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3655.1	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3344.1	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3221.3	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3810.0	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3432.1	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3290.4	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4067.0	Standard polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O	3488.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O	3256.3	Standard non polar	33892256
Lysyl-Phenylalanine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O	3777.5	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3381.3	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3255.0	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3443.3	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3560.4	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3266.7	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3625.3	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3615.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3314.0	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O[Si](C)(C)C(C)(C)C)C(N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3936.5	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3642.6	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3297.5	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3599.6	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.4	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3320.9	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3567.7	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3623.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3426.4	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(O)=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	3642.1	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(O)=NC(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	3664.8	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(O)=NC(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	3441.9	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCCC(C(O)=NC(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	3595.6	Standard polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCC(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)[Si](C)(C)C(C)(C)C	3812.6	Semi standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCC(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)[Si](C)(C)C(C)(C)C	3502.0	Standard non polar	33892256
Lysyl-Phenylalanine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CCCCC(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)[Si](C)(C)C(C)(C)C	3707.2	Standard polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3772.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3472.2	Standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3426.3	Standard polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3842.9	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3490.2	Standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(C(=NC(CC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3393.5	Standard polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4035.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.5	Standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=NC(CC1=CC=CC=C1)C(=O)O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.7	Standard polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3999.5	Semi standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3665.5	Standard non polar	33892256
Lysyl-Phenylalanine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=CC=C1)N=C(O)C(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysyl-Phenylalanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uec-8920000000-2bdaab4851887c0364fe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysyl-Phenylalanine GC-MS (1 TMS) - 70eV, Positive	splash10-008c-9311000000-351f8a6f1c2fb8aa5251	2017-10-06	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 - Lysyl-Phenylalanine 10V, Positive-QTOF	splash10-004l-1390000000-a5e2126c027c515bee59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 20V, Positive-QTOF	splash10-0f89-4940000000-51099847ffbe4b352f71	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 40V, Positive-QTOF	splash10-0f7o-9200000000-013e615a74c66f580dd5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 10V, Negative-QTOF	splash10-0006-0190000000-0de4970e3fa2a0044f98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 20V, Negative-QTOF	splash10-006y-1980000000-7a852d24be36d92839e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 40V, Negative-QTOF	splash10-0203-6900000000-8b6e27473ce10d21a90b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 10V, Positive-QTOF	splash10-0006-0090000000-6df83f3383ed99de4303	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 20V, Positive-QTOF	splash10-001i-9510000000-225cfee7aa4b9a6c93d5	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 40V, Positive-QTOF	splash10-0a4i-9100000000-6072a906c7b55fe0e5dc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 10V, Negative-QTOF	splash10-0006-0090000000-059232b6671f04da950f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 20V, Negative-QTOF	splash10-01ox-3920000000-4ff87fad2c7c542e60c2	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyl-Phenylalanine 40V, Negative-QTOF	splash10-00kf-9800000000-61d603ced3d2671d7ad4	2021-10-22	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

FDB098216

KNApSAcK ID

Not Available

Chemspider ID

2701928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3459978

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Lysyl-Phenylalanine (HMDB0304786)

MOL for HMDB0304786 (Lysyl-Phenylalanine)

3D MOL for HMDB0304786 (Lysyl-Phenylalanine)

3D SDF for HMDB0304786 (Lysyl-Phenylalanine)

3D-SDF for HMDB0304786 (Lysyl-Phenylalanine)

PDB for HMDB0304786 (Lysyl-Phenylalanine)

3D PDB for HMDB0304786 (Lysyl-Phenylalanine)

SMILES for HMDB0304786 (Lysyl-Phenylalanine)

INCHI for HMDB0304786 (Lysyl-Phenylalanine)

Structure for HMDB0304786 (Lysyl-Phenylalanine)

3D Structure for HMDB0304786 (Lysyl-Phenylalanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra