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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:09 UTC

Update Date

2021-09-14 15:47:05 UTC

HMDB ID

HMDB0028963

Secondary Accession Numbers

HMDB28963

Metabolite Identification

Common Name

Lysyltyrosine

Description

Lysyltyrosine is a dipeptide composed of lysine and tyrosine. 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

HMDB0028963
     RDKit          3D
Lysyltyrosine
 45 45  0  0  0  0  0  0  0  0999 V2000
    4.6544   -2.5332   -1.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -1.2524   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.2337   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.0786   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.9086   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.4754    0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1102   -0.8120    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.4559    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    2.6479    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    1.0344    1.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.9101    1.6472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6407    2.0594    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.7298    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -0.0535   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -1.2858   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.7758   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -3.0315   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -1.0029    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.2299    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    1.3711    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.2773    3.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    2.0640    3.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -3.3231   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.6115   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337   -0.9475   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.3887   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.5945    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.7388   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.0576   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    0.3230   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.9435   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.8347   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.4591    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.9172   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -1.6014    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    0.0467    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    2.9340    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    2.4882   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.7043    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.3133   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -1.8780   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -3.5637   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7251   -1.3912    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.8490    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    2.5357    4.3946 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  2  0
  8 10  1  0
 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
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  1
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
M  END

      
  Mrv1652304062014002D          

 22 22  0  0  0  0            999 V2000
10001.807410000.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0931 9999.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9999.6070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.949310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2353 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.519210000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8050 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.089010000.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6633 9998.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.378610000.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.093110001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.522010001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.807410000.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5220 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9508 9999.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.665310000.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.665410000.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.950910001.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.236410000.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.379910001.2569    0.0000 O   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
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
  1 14  1  6  0  0  0
 16 15  1  0  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 17  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028963

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1

> <INCHI_KEY>
MYTOTTSMVMWVJN-STQMWFEESA-N

> <FORMULA>
C15H23N3O4

> <MOLECULAR_WEIGHT>
309.366

> <EXACT_MASS>
309.168856233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.205395972521295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-2.397419379846814

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.462285725383603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.477031279845647

> <JCHEM_PKA_STRONGEST_BASIC>
10.290341675738444

> <JCHEM_POLAR_SURFACE_AREA>
138.67

> <JCHEM_REFRACTIVITY>
81.7068

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028963
     RDKit          3D
Lysyltyrosine
 45 45  0  0  0  0  0  0  0  0999 V2000
    4.6544   -2.5332   -1.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -1.2524   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.2337   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.0786   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.9086   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.4754    0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1102   -0.8120    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.4559    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    2.6479    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    1.0344    1.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.9101    1.6472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6407    2.0594    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.7298    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -0.0535   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -1.2858   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.7758   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -3.0315   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -1.0029    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.2299    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    1.3711    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.2773    3.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    2.0640    3.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -3.3231   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.6115   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337   -0.9475   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.3887   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.5945    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.7388   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.0576   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    0.3230   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.9435   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.8347   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.4591    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.9172   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -1.6014    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    0.0467    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    2.9340    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    2.4882   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.7043    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.3133   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -1.8780   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -3.5637   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7251   -1.3912    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.8490    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    2.5357    4.3946 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  2  0
  8 10  1  0
 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
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  1
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8670.0408666.703   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8668.7078665.933   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8667.3738666.703   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8666.0388665.933   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.7058666.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8663.3738665.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.0368666.703   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8660.7038665.933   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0    8659.3668666.703   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0    8666.0388664.393   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0    8667.3738668.244   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8668.7078669.015   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8671.3748669.015   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8670.0408668.244   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8672.7088666.703   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.3748665.933   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8674.0418665.933   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8675.3758666.703   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8675.3758668.243   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8674.0428669.013   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8672.7088668.243   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8676.7098669.013   0.000  0.00  0.00           O+0
CONECT    1    2   14   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   12   13    1                                                  
CONECT   15   16   17   21                                                  
CONECT   16   15    1                                                       
CONECT   17   18   15                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15                                                       
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0028963
HETATM    1  N1  UNL     1       4.654  -2.533  -1.530  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.323  -1.252  -1.422  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.399  -0.234  -0.788  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.170  -0.079  -1.637  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.189   0.909  -1.097  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.722   0.475   0.292  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.110  -0.812   0.129  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.749   1.456   0.838  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.126   2.648   1.045  1.00  0.00           O  
HETATM   10  N3  UNL     1      -0.570   1.034   1.114  1.00  0.00           N  
HETATM   11  C7  UNL     1      -1.592   1.910   1.647  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.641   2.059   0.538  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.213   0.730   0.185  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.646  -0.054  -0.799  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.173  -1.286  -1.129  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.288  -1.776  -0.484  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.823  -3.032  -0.822  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.856  -1.003   0.494  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.337   0.230   0.831  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.205   1.371   2.872  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.819   0.277   3.320  1.00  0.00           O  
HETATM   22  O4  UNL     1      -3.195   2.064   3.521  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.289  -3.323  -1.371  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.831  -2.611  -0.889  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.634  -0.947  -2.443  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.171  -1.389  -0.732  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.179  -0.595   0.233  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.899   0.739  -0.686  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.720  -1.058  -1.851  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.523   0.323  -2.630  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.512   1.944  -1.140  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.268   0.835  -1.742  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.578   0.459   1.005  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.738  -0.917  -0.821  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.669  -1.601   0.487  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.828   0.047   0.927  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.169   2.934   1.795  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.175   2.488  -0.351  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.456   2.704   0.879  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.764   0.313  -1.323  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.703  -1.878  -1.908  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.371  -3.564  -1.548  1.00  0.00           H  
HETATM   43  H21 UNL     1      -5.725  -1.391   0.993  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.779   0.849   1.603  1.00  0.00           H  
HETATM   45  H23 UNL     1      -3.125   2.536   4.395  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7    8   33
CONECT    7   34   35
CONECT    8    9    9   10
CONECT   10   11   36
CONECT   11   12   20   37
CONECT   12   13   38   39
CONECT   13   14   14   19
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   18
CONECT   17   42
CONECT   18   19   19   43
CONECT   19   44
CONECT   20   21   21   22
CONECT   22   45
END

HMDB0028963
     RDKit          3D
Lysyltyrosine
 45 45  0  0  0  0  0  0  0  0999 V2000
    4.6544   -2.5332   -1.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3226   -1.2524   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986   -0.2337   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -0.0786   -1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.9086   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.4754    0.2919 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1102   -0.8120    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    1.4559    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    2.6479    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699    1.0344    1.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    1.9101    1.6472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6407    2.0594    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2135    0.7298    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -0.0535   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -1.2858   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -1.7758   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -3.0315   -0.8220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8563   -1.0029    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3368    0.2299    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    1.3711    2.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.2773    3.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    2.0640    3.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -3.3231   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.6115   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337   -0.9475   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711   -1.3887   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -0.5945    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    0.7388   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -1.0576   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    0.3230   -2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117    1.9435   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.8347   -1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    0.4591    1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.9172   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -1.6014    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    0.0467    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    2.9340    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    2.4882   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4557    2.7043    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636    0.3133   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -1.8780   -1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705   -3.5637   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7251   -1.3912    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789    0.8490    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252    2.5357    4.3946 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  2  0
  8 10  1  0
 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
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 19 13  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  1
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
K-Y	ChEBI
KY	ChEBI
L-Lys-L-tyr	ChEBI
K-Y dipeptide	HMDB
KY dipeptide	HMDB
L-Lysyl-L-tyrosine	HMDB
Lys-tyr	HMDB
Lysine tyrosine dipeptide	HMDB
Lysine-tyrosine dipeptide	HMDB
Lysyl-tyrosine	HMDB
N-L-Lysyl-L-tyrosine	HMDB
N-Lysyltyrosine	HMDB
Lysyltyrosine	ChEBI

Chemical Formula

C₁₅H₂₃N₃O₄

Average Molecular Weight

309.366

Monoisotopic Molecular Weight

309.168856233

IUPAC Name

(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

35978-98-4

SMILES

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

InChI Identifier

InChI=1S/C15H23N3O4/c16-8-2-1-3-12(17)14(20)18-13(15(21)22)9-10-4-6-11(19)7-5-10/h4-7,12-13,19H,1-3,8-9,16-17H2,(H,18,20)(H,21,22)/t12-,13-/m0/s1

InChI Key

MYTOTTSMVMWVJN-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
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
3-phenylpropanoic-acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73608 )

Ontology

Not Available

Feces (PMID: 27015276)

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	-2.34	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-2.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	10.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.71 m³·mol⁻¹	ChemAxon
Polarizability	32.21 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]+	179.488	30932474
DeepCCS	[M-H]-	177.13	30932474
DeepCCS	[M-2H]-	211.008	30932474
DeepCCS	[M+Na]+	186.341	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysyltyrosine	NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	4157.8	Standard polar	33892256
Lysyltyrosine	NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	2901.8	Standard non polar	33892256
Lysyltyrosine	NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O	3059.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysyltyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)C=C1	2901.9	Semi standard non polar	33892256
Lysyltyrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCCN	2844.1	Semi standard non polar	33892256
Lysyltyrosine,1TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3073.3	Semi standard non polar	33892256
Lysyltyrosine,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2979.6	Semi standard non polar	33892256
Lysyltyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2842.3	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CCCCN	2867.6	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #10	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2945.5	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #11	C[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3050.5	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #12	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2862.1	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2935.7	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3016.9	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C)C=C1	2844.8	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2872.3	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #6	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2970.1	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2762.9	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3062.8	Semi standard non polar	33892256
Lysyltyrosine,2TMS,isomer #9	C[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3170.8	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2902.1	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2813.1	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2929.4	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2945.4	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2791.5	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2864.7	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3050.2	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2944.1	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2845.3	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2911.4	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3137.6	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3051.1	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3108.8	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #15	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3062.5	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	2949.0	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #16	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3003.5	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3050.5	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3024.1	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2960.3	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	2966.8	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2975.8	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #2	C[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2809.0	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2818.4	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2760.3	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3031.5	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #4	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2947.0	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3025.1	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2930.5	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2899.6	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2858.6	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3149.9	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	2927.9	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2942.3	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2892.3	Standard non polar	33892256
Lysyltyrosine,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2963.2	Semi standard non polar	33892256
Lysyltyrosine,3TMS,isomer #9	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2960.6	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2994.2	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #1	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2937.6	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3089.3	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2984.0	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3073.9	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3034.1	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3026.0	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #12	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3062.6	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2888.6	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #13	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2998.8	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2942.8	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2985.2	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3007.9	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3011.2	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3225.9	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #16	C[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3153.4	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3093.1	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3084.8	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3051.5	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #18	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3100.7	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2999.3	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C	2926.7	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2858.2	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2857.2	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	3122.8	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C	2919.9	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2896.4	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #5	C[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2883.5	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3160.4	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3018.1	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3119.5	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #7	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3039.0	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2972.6	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #8	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	2983.9	Standard non polar	33892256
Lysyltyrosine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3021.2	Semi standard non polar	33892256
Lysyltyrosine,4TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	2969.7	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3162.3	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3007.5	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3058.8	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3076.6	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3053.9	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #11	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3091.8	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3247.9	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3187.9	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3090.4	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #2	C[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3029.8	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2947.3	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #3	C[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2972.3	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3038.3	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2967.0	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3088.7	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2985.7	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3283.4	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3114.1	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3146.6	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3056.9	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3108.0	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #8	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3071.1	Standard non polar	33892256
Lysyltyrosine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3213.4	Semi standard non polar	33892256
Lysyltyrosine,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3140.9	Standard non polar	33892256
Lysyltyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3300.4	Semi standard non polar	33892256
Lysyltyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3102.5	Standard non polar	33892256
Lysyltyrosine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3147.0	Semi standard non polar	33892256
Lysyltyrosine,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3051.2	Standard non polar	33892256
Lysyltyrosine,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3139.7	Semi standard non polar	33892256
Lysyltyrosine,6TMS,isomer #3	C[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3063.3	Standard non polar	33892256
Lysyltyrosine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3325.3	Semi standard non polar	33892256
Lysyltyrosine,6TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3152.8	Standard non polar	33892256
Lysyltyrosine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3279.8	Semi standard non polar	33892256
Lysyltyrosine,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3173.3	Standard non polar	33892256
Lysyltyrosine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3371.1	Semi standard non polar	33892256
Lysyltyrosine,7TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3150.7	Standard non polar	33892256
Lysyltyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O)C=C1	3184.4	Semi standard non polar	33892256
Lysyltyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCCN	3132.7	Semi standard non polar	33892256
Lysyltyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3312.0	Semi standard non polar	33892256
Lysyltyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3208.9	Semi standard non polar	33892256
Lysyltyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3129.7	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CCCCN	3434.9	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3456.3	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N([C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3491.3	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3381.5	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3461.9	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3552.0	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C)C=C1	3411.1	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3366.4	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3448.1	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	3325.8	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3528.6	Semi standard non polar	33892256
Lysyltyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3616.3	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3654.3	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3351.9	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.0	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3450.0	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3540.6	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3408.8	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3776.3	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3465.1	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3602.6	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3445.9	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3844.8	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3536.6	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3850.0	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3530.3	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3663.5	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3476.4	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3763.0	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3503.8	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3686.7	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3470.4	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3718.4	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3364.8	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	3633.4	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	3334.3	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3794.6	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3448.6	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3793.9	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3422.8	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3679.1	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3377.9	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3901.4	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3437.4	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3735.0	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3404.3	Standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3643.6	Semi standard non polar	33892256
Lysyltyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3473.8	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3921.9	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3575.1	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4052.3	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3597.7	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3985.1	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3663.1	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=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	4008.1	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=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	3669.6	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3801.1	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3619.1	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3880.3	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3620.8	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3952.4	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3642.5	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=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	4153.8	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O)C=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	3742.0	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4001.7	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3688.0	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=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	3996.2	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=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	3696.9	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3995.1	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3551.3	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3855.3	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3521.6	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4073.6	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3565.5	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3910.1	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCCC[C@H](N)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.3	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4119.8	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3641.4	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4134.9	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3644.0	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3964.8	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3590.1	Standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3982.2	Semi standard non polar	33892256
Lysyltyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3593.4	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4284.2	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3745.2	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4183.7	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3805.6	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[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	4180.7	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O)C=C1)C(=O)O[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	3824.0	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](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)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	4318.7	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](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)[C@@H](CC1=CC=C(O)C=C1)C(=O)O	3888.9	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	4291.4	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	3753.1	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4086.4	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3714.0	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4205.3	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3733.0	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4266.2	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3732.4	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](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)C(=O)O)C=C1	4427.1	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](NC(=O)[C@H](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)C(=O)O)C=C1	3813.7	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4298.1	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3773.1	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	4290.2	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NCCCC[C@@H](C(=O)N([C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=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	3789.4	Standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](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	4328.8	Semi standard non polar	33892256
Lysyltyrosine,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](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	3846.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysyltyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lysyltyrosine 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 - Lysyltyrosine 10V, Negative-QTOF	splash10-0a4i-0019000000-96ea513443de0400bf96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyltyrosine 20V, Negative-QTOF	splash10-0536-3912000000-f077f580724f9d62aa20	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyltyrosine 40V, Negative-QTOF	splash10-00di-9600000000-3525343545c189ccee2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyltyrosine 10V, Positive-QTOF	splash10-03di-0139000000-83835ff9d0135315c43d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyltyrosine 20V, Positive-QTOF	splash10-0019-8900000000-66b87db05ac558b05131	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysyltyrosine 40V, Positive-QTOF	splash10-0a4i-9200000000-dc471aa74666fc7b132b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111986

KNApSAcK ID

Not Available

Chemspider ID

5384717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7021820

PDB ID

Not Available

ChEBI ID

73608

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

Jean PA, Reed DJ: In vitro dipeptide, nucleoside, and glutathione alkylation by S-(2-chloroethyl)glutathione and S-(2-chloroethyl)-L-cysteine. Chem Res Toxicol. 1989 Nov-Dec;2(6):455-60. [PubMed:2519737 ]
Wang DX, Lu GS, Liu W, Wang NG, Guan MZ, Zhao YL, Wang XN, Cheng ZP: [Synthesis of small peptides containing hydroxy-amino-acid, and its effects on progesterone production]. Yao Xue Xue Bao. 1991;26(1):25-9. [PubMed:1887790 ]
Stone AL: Studies on a molecular basis for the heparin-induced regulation of enzymatic activity of mouse striatal tyrosine hydroxylase in vitro. Inhibition of heparin activation and of the enzyme by poly-L-lysyltyrosine and poly-L-lysylphenylalanine and their constituent peptides. J Neurochem. 1980 Nov;35(5):1137-50. [PubMed:6109005 ]
Melville CR, Green EL, Sanders-Loehr J, Klinman JP: Reassessment of the active site quino-cofactor proposed to occur in the Aspergillus niger amine oxidase AO-I from the properties of model compounds. Biochemistry. 2000 Jun 27;39(25):7589-94. [PubMed:10858309 ]

Showing metabocard for Lysyltyrosine (HMDB0028963)

MOL for HMDB0028963 (Lysyltyrosine)

3D MOL for HMDB0028963 (Lysyltyrosine)

3D SDF for HMDB0028963 (Lysyltyrosine)

3D-SDF for HMDB0028963 (Lysyltyrosine)

PDB for HMDB0028963 (Lysyltyrosine)

3D PDB for HMDB0028963 (Lysyltyrosine)

SMILES for HMDB0028963 (Lysyltyrosine)

INCHI for HMDB0028963 (Lysyltyrosine)

Structure for HMDB0028963 (Lysyltyrosine)

3D Structure for HMDB0028963 (Lysyltyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra