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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:07 UTC

Update Date

2021-09-14 15:46:18 UTC

HMDB ID

HMDB0028957

Secondary Accession Numbers

HMDB28957

Metabolite Identification

Common Name

Lysylmethionine

Description

Lysylmethionine is a dipeptide composed of lysine and methionine. 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

HMDB0028957
     RDKit          3D
Lysylmethionine
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.6062    2.4818   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.8046   -0.5133 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.4597   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.0138    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.1360    1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6650   -0.7595    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.4037   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.3662   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.0051   -0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8877   -1.8636   -1.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.0623    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.6557   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    0.7294   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.8201    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.7762    0.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.5492    2.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -1.5304    3.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9543    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    2.6701   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    3.5052   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.8349   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.3309   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.8136   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.4013    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.8297    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.9930    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.0304    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.0080   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.3786   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -2.7873   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.5132    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.1518    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -0.8546    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.3500   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.8085   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9740   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130    1.9448    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    2.7838   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    2.0661    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.4607    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -2.7410    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  6
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
M  END

      
  Mrv1652304062013592D          

 18 17  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 S   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
  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028957

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

> <INCHI_KEY>
XBZOQGHZGQLEQO-IUCAKERBSA-N

> <FORMULA>
C11H23N3O3S

> <MOLECULAR_WEIGHT>
277.38

> <EXACT_MASS>
277.146012787

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.186521253110307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-2.981288171693838

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.885011635830612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7482954722000463

> <JCHEM_PKA_STRONGEST_BASIC>
10.212693431698078

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
72.19559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028957
     RDKit          3D
Lysylmethionine
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.6062    2.4818   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.8046   -0.5133 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.4597   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.0138    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.1360    1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6650   -0.7595    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.4037   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.3662   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.0051   -0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8877   -1.8636   -1.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.0623    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.6557   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    0.7294   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.8201    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.7762    0.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.5492    2.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -1.5304    3.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9543    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    2.6701   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    3.5052   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.8349   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.3309   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.8136   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.4013    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.8297    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.9930    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.0304    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.0080   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.3786   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -2.7873   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.5132    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.1518    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -0.8546    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.3500   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.8085   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9740   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130    1.9448    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    2.7838   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    2.0661    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.4607    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -2.7410    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  6
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  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  S   UNK     0    8674.0418665.933   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0    8675.3758666.703   0.000  0.00  0.00           C+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                                                       
CONECT   16   15    1                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028957
HETATM    1  C1  UNL     1       4.606   2.482  -2.151  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.347   1.805  -0.513  1.00  0.00           S  
HETATM    3  C2  UNL     1       3.109   0.460  -0.513  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.991  -0.014   0.918  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.993  -1.136   1.082  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.665  -0.759   0.676  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.056  -1.404  -0.362  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.536  -2.366  -0.946  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.419  -1.005  -0.766  1.00  0.00           C  
HETATM   10  N2  UNL     1      -1.888  -1.864  -1.864  1.00  0.00           N  
HETATM   11  C7  UNL     1      -2.399  -1.062   0.372  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.781  -0.656  -0.047  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.826   0.729  -0.568  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.424   1.820   0.353  1.00  0.00           C  
HETATM   15  N3  UNL     1      -2.088   1.776   0.856  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.027  -1.549   2.503  1.00  0.00           C  
HETATM   17  O2  UNL     1       0.965  -1.530   3.165  1.00  0.00           O  
HETATM   18  O3  UNL     1       3.195  -1.954   3.119  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.712   2.670  -2.273  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.149   3.505  -2.229  1.00  0.00           H  
HETATM   21  H3  UNL     1       4.280   1.835  -2.970  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.527  -0.331  -1.168  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.174   0.814  -0.943  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.987  -0.401   1.213  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.761   0.830   1.598  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.293  -1.993   0.431  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.200   0.030   1.167  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.394   0.008  -1.168  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.640  -1.379  -2.363  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.191  -2.787  -1.539  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.996  -0.513   1.220  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.463  -2.152   0.695  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.510  -0.855   0.768  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.059  -1.350  -0.894  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.222   0.809  -1.521  1.00  0.00           H  
HETATM   36  H18 UNL     1      -4.870   0.974  -0.932  1.00  0.00           H  
HETATM   37  H19 UNL     1      -4.113   1.945   1.216  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.520   2.784  -0.220  1.00  0.00           H  
HETATM   39  H21 UNL     1      -1.378   2.066   0.145  1.00  0.00           H  
HETATM   40  H22 UNL     1      -2.021   2.461   1.642  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.739  -2.741   2.810  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   16   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   11   28
CONECT   10   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   39   40
CONECT   16   17   17   18
CONECT   18   41
END

HMDB0028957
     RDKit          3D
Lysylmethionine
 41 40  0  0  0  0  0  0  0  0999 V2000
    4.6062    2.4818   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3470    1.8046   -0.5133 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087    0.4597   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -0.0138    0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -1.1360    1.0817 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6650   -0.7595    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.4037   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -2.3662   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192   -1.0051   -0.7663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8877   -1.8636   -1.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.0623    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7808   -0.6557   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    0.7294   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243    1.8201    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875    1.7762    0.8561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275   -1.5492    2.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -1.5304    3.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9543    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7120    2.6701   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    3.5052   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.8349   -2.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.3309   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.8136   -0.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -0.4013    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607    0.8297    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933   -1.9930    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    0.0304    1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.0080   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -1.3786   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -2.7873   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.5132    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -2.1518    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -0.8546    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.3500   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.8085   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    0.9740   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130    1.9448    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200    2.7838   -0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    2.0661    0.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    2.4607    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -2.7410    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  6
  6 27  1  0
  9 28  1  6
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
KM	ChEBI
L-Lys-L-met	ChEBI
Lysyl-methionine	ChEBI
K-m Dipeptide	HMDB
KM Dipeptide	HMDB
L-Lysyl-L-methionine	HMDB
Lys-met	HMDB
Lysine methionine dipeptide	HMDB
Lysine-methionine dipeptide	HMDB
N-L-Lysyl-L-methionine	HMDB
N-Lysylmethionine	HMDB
Lysylmethionine	ChEBI

Chemical Formula

C₁₁H₂₃N₃O₃S

Average Molecular Weight

277.38

Monoisotopic Molecular Weight

277.146012787

IUPAC Name

(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanoic acid

Traditional Name

(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanoic acid

CAS Registry Number

97729-52-7

SMILES

CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O

InChI Identifier

InChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

InChI Key

XBZOQGHZGQLEQO-IUCAKERBSA-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
Methionine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Thia fatty acid
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Sulfenyl compound
Thioether
Dialkylthioether
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organosulfur compound
Primary amine
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74566 )

Ontology

Not Available

Endogenous (HMDB: HMDB0028957)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	-2.98	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.02 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	118.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.2 m³·mol⁻¹	ChemAxon
Polarizability	30.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.859	30932474
DeepCCS	[M-H]-	167.501	30932474
DeepCCS	[M-2H]-	200.387	30932474
DeepCCS	[M+Na]+	175.952	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.79 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9035 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.63 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	414.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	514.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	68.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	278.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	292.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	955.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	662.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	81.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	621.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	166.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	196.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	777.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	717.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	292.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	3475.4	Standard polar	33892256
Lysylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2415.8	Standard non polar	33892256
Lysylmethionine	CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2556.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylmethionine,1TMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C	2431.2	Semi standard non polar	33892256
Lysylmethionine,1TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O	2478.8	Semi standard non polar	33892256
Lysylmethionine,1TMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O	2583.4	Semi standard non polar	33892256
Lysylmethionine,1TMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2382.6	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2501.0	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2473.2	Standard non polar	33892256
Lysylmethionine,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2576.2	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2471.0	Standard non polar	33892256
Lysylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2385.8	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2397.9	Standard non polar	33892256
Lysylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2600.4	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2570.3	Standard non polar	33892256
Lysylmethionine,2TMS,isomer #5	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2447.1	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #5	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2470.4	Standard non polar	33892256
Lysylmethionine,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2595.9	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #6	CSCC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2557.7	Standard non polar	33892256
Lysylmethionine,2TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2487.5	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2520.2	Standard non polar	33892256
Lysylmethionine,2TMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2706.4	Semi standard non polar	33892256
Lysylmethionine,2TMS,isomer #8	CSCC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2596.2	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2610.2	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2603.1	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #10	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2636.3	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #10	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2641.5	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2435.1	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2544.2	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2610.3	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2610.6	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2474.3	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2564.6	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2708.1	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #5	CSCC[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2606.6	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2537.2	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2628.8	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2745.9	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #7	CSCC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2674.3	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2715.0	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2693.4	Standard non polar	33892256
Lysylmethionine,3TMS,isomer #9	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2575.8	Semi standard non polar	33892256
Lysylmethionine,3TMS,isomer #9	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2607.0	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2498.2	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2672.8	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2731.1	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2692.4	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2660.9	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2724.6	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2614.6	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2674.7	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2644.3	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2683.4	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #6	CSCC[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	2694.6	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #6	CSCC[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	2719.1	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2659.0	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2740.7	Standard non polar	33892256
Lysylmethionine,4TMS,isomer #8	CSCC[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	2887.8	Semi standard non polar	33892256
Lysylmethionine,4TMS,isomer #8	CSCC[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	2784.5	Standard non polar	33892256
Lysylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(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	2680.7	Semi standard non polar	33892256
Lysylmethionine,5TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(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	2749.5	Standard non polar	33892256
Lysylmethionine,5TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2672.3	Semi standard non polar	33892256
Lysylmethionine,5TMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2771.3	Standard non polar	33892256
Lysylmethionine,5TMS,isomer #3	CSCC[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[Si](C)(C)C	2873.2	Semi standard non polar	33892256
Lysylmethionine,5TMS,isomer #3	CSCC[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[Si](C)(C)C	2800.9	Standard non polar	33892256
Lysylmethionine,5TMS,isomer #4	CSCC[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	2884.7	Semi standard non polar	33892256
Lysylmethionine,5TMS,isomer #4	CSCC[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	2827.8	Standard non polar	33892256
Lysylmethionine,6TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(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)[Si](C)(C)C	2910.8	Semi standard non polar	33892256
Lysylmethionine,6TMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(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)[Si](C)(C)C	2849.9	Standard non polar	33892256
Lysylmethionine,1TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2701.2	Semi standard non polar	33892256
Lysylmethionine,1TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O	2736.3	Semi standard non polar	33892256
Lysylmethionine,1TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2825.4	Semi standard non polar	33892256
Lysylmethionine,1TBDMS,isomer #4	CSCC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2636.3	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2994.5	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2861.2	Standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3079.7	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #2	CSCC[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2872.7	Standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2888.1	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #3	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2795.2	Standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	3113.5	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #4	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O	2927.7	Standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #5	CSCC[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	2953.9	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #5	CSCC[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	2837.7	Standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #6	CSCC[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	3061.1	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #6	CSCC[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	2914.2	Standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #7	CSCC[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	2996.4	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #7	CSCC[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	2883.6	Standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #8	CSCC[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	3176.5	Semi standard non polar	33892256
Lysylmethionine,2TBDMS,isomer #8	CSCC[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	2923.8	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3323.3	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #1	CSCC[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3120.7	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #10	CSCC[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	3328.6	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #10	CSCC[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	3130.9	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3171.7	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3060.8	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3317.8	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3118.8	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3208.1	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3090.6	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #5	CSCC[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[Si](C)(C)C(C)(C)C	3399.4	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #5	CSCC[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[Si](C)(C)C(C)(C)C	3132.4	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3285.9	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #6	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3101.7	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #7	CSCC[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)C(=O)O	3453.5	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #7	CSCC[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)C(=O)O	3181.4	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCCCN[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	3449.8	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #8	CSCC[C@H](NC(=O)[C@H](CCCCN[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	3179.0	Standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #9	CSCC[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	3267.8	Semi standard non polar	33892256
Lysylmethionine,3TBDMS,isomer #9	CSCC[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	3101.1	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3467.5	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3280.2	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #2	CSCC[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)C(=O)O[Si](C)(C)C(C)(C)C	3652.1	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #2	CSCC[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)C(=O)O[Si](C)(C)C(C)(C)C	3333.6	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCCCN[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[Si](C)(C)C(C)(C)C	3641.1	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #3	CSCC[C@H](NC(=O)[C@H](CCCCN[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[Si](C)(C)C(C)(C)C	3341.3	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)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	3493.6	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #4	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)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	3310.1	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)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	3544.8	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #5	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)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	3324.3	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #6	CSCC[C@@H](C(=O)O)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	3613.7	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #6	CSCC[C@@H](C(=O)O)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	3333.4	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3607.2	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #7	CSCC[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3341.3	Standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #8	CSCC[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	3750.8	Semi standard non polar	33892256
Lysylmethionine,4TBDMS,isomer #8	CSCC[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	3401.6	Standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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	3808.9	Semi standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #1	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(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	3490.9	Standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3808.5	Semi standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #2	CSCC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CCCCN[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.1	Standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3942.9	Semi standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #3	CSCC[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[Si](C)(C)C(C)(C)C	3541.5	Standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #4	CSCC[C@@H](C(=O)O)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)[Si](C)(C)C(C)(C)C	3918.2	Semi standard non polar	33892256
Lysylmethionine,5TBDMS,isomer #4	CSCC[C@@H](C(=O)O)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)[Si](C)(C)C(C)(C)C	3555.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylmethionine 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 - Lysylmethionine 10V, Positive-QTOF	splash10-004i-0290000000-02b1f1169a0bea72415d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylmethionine 20V, Positive-QTOF	splash10-0ufr-5930000000-e6090ad40ca084c8ce93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylmethionine 40V, Positive-QTOF	splash10-0200-9600000000-241aa1729d6f521b58ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylmethionine 10V, Negative-QTOF	splash10-004i-0090000000-d23201051b541414c788	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylmethionine 20V, Negative-QTOF	splash10-002b-9730000000-da5d311ef4f4f3c0c6f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylmethionine 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB111980

KNApSAcK ID

Not Available

Chemspider ID

5379136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7016114

PDB ID

Not Available

ChEBI ID

74566

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 Lysylmethionine (HMDB0028957)

MOL for HMDB0028957 (Lysylmethionine)

3D MOL for HMDB0028957 (Lysylmethionine)

3D SDF for HMDB0028957 (Lysylmethionine)

3D-SDF for HMDB0028957 (Lysylmethionine)

PDB for HMDB0028957 (Lysylmethionine)

3D PDB for HMDB0028957 (Lysylmethionine)

SMILES for HMDB0028957 (Lysylmethionine)

INCHI for HMDB0028957 (Lysylmethionine)

Structure for HMDB0028957 (Lysylmethionine)

3D Structure for HMDB0028957 (Lysylmethionine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra