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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 15:45:45 UTC

HMDB ID

HMDB0028964

Secondary Accession Numbers

HMDB28964

Metabolite Identification

Common Name

Lysylvaline

Description

Lysylvaline is a dipeptide composed of lysine and valine. 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

HMDB0028964
     RDKit          3D
Lysylvaline
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.8855    1.1424   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.1822    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585   -0.7037    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6974    0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2456    0.0839   -0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.0615    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.8582    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    0.7521    0.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8725    0.4135    1.8625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.4301   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1572   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.9171    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.5400    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.8041    0.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -1.5908   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.5885   -2.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -2.4335   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    1.9795   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    0.6839   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355    1.5813   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.7894    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -0.8505   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.6796    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -0.2284    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.3286    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.7597   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.8344    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.1303    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.5543    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.6559   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.6692   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    0.9109   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    2.2649   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.2766    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    1.5277   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1554    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -0.8168   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    0.0444    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245   -1.6105    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -2.3460   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  1
  5 26  1  0
  8 27  1  6
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
M  END


  Mrv1652304062014002D          

 17 16  0  0  0  0            999 V2000
10001.807510000.0195    0.0000 C   0  0  1  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
 9996.8051 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
10002.5220 9999.6070    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
10001.807510000.8450    0.0000 C   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
10001.093110001.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5220 9998.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  6  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
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028964

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

> <INCHI_KEY>
YQAIUOWPSUOINN-IUCAKERBSA-N

> <FORMULA>
C11H23N3O3

> <MOLECULAR_WEIGHT>
245.323

> <EXACT_MASS>
245.173941613

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.28259508907582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.7452169562739863

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.903742338994299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.818172109622676

> <JCHEM_PKA_STRONGEST_BASIC>
10.212689321378331

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
64.10249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028964
     RDKit          3D
Lysylvaline
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.8855    1.1424   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.1822    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585   -0.7037    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6974    0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2456    0.0839   -0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.0615    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.8582    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    0.7521    0.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8725    0.4135    1.8625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.4301   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1572   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.9171    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.5400    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.8041    0.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -1.5908   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.5885   -2.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -2.4335   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    1.9795   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    0.6839   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355    1.5813   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.7894    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -0.8505   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.6796    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -0.2284    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.3286    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.7597   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.8344    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.1303    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.5543    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.6559   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.6692   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    0.9109   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    2.2649   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.2766    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    1.5277   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1554    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -0.8168   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    0.0444    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245   -1.6105    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -2.3460   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  1
  5 26  1  0
  8 27  1  6
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8670.0418666.703   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  C   UNK     0    8671.3748665.933   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8672.7088666.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8670.0418668.244   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8671.3748669.015   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    8668.7078669.015   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8671.3748664.393   0.000  0.00  0.00           C+0
CONECT    1    2   12   14                                                  
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    1   13   17                                                  
CONECT   13   12                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028964
HETATM    1  C1  UNL     1      -3.885   1.142  -0.940  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.677   0.182   0.198  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.858  -0.704   0.440  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.455  -0.697   0.001  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.246   0.084  -0.109  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.228  -0.061   0.873  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.378  -0.858   1.823  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.020   0.752   0.750  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.872   0.413   1.862  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.646   0.430  -0.572  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.908   1.157  -0.880  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.053   0.917   0.055  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.453  -0.540   0.077  1.00  0.00           C  
HETATM   14  N3  UNL     1       5.541  -0.804   0.965  1.00  0.00           N  
HETATM   15  C11 UNL     1      -2.626  -1.591  -1.182  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.765  -1.589  -2.107  1.00  0.00           O  
HETATM   17  O3  UNL     1      -3.701  -2.433  -1.312  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.514   1.979  -0.544  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.471   0.684  -1.763  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.936   1.581  -1.250  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.480   0.789   1.108  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.487  -0.851  -0.479  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.513  -1.680   0.812  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.490  -0.228   1.221  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.378  -1.329   0.905  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.101   0.760  -0.901  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.722   1.834   0.796  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.705   1.130   2.617  1.00  0.00           H  
HETATM   29  H12 UNL     1       1.656  -0.554   2.162  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.907   0.656  -1.374  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.853  -0.669  -0.591  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.251   0.911  -1.921  1.00  0.00           H  
HETATM   33  H16 UNL     1       2.694   2.265  -0.878  1.00  0.00           H  
HETATM   34  H17 UNL     1       3.883   1.277   1.073  1.00  0.00           H  
HETATM   35  H18 UNL     1       4.911   1.528  -0.364  1.00  0.00           H  
HETATM   36  H19 UNL     1       3.585  -1.155   0.365  1.00  0.00           H  
HETATM   37  H20 UNL     1       4.733  -0.817  -0.976  1.00  0.00           H  
HETATM   38  H21 UNL     1       6.085   0.044   1.232  1.00  0.00           H  
HETATM   39  H22 UNL     1       6.125  -1.611   0.708  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.417  -2.346  -2.022  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   21
CONECT    3   22   23   24
CONECT    4    5   15   25
CONECT    5    6   26
CONECT    6    7    7    8
CONECT    8    9   10   27
CONECT    9   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   38   39
CONECT   15   16   16   17
CONECT   17   40
END

HMDB0028964
     RDKit          3D
Lysylvaline
 40 39  0  0  0  0  0  0  0  0999 V2000
   -3.8855    1.1424   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6773    0.1822    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585   -0.7037    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.6974    0.0009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2456    0.0839   -0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -0.0615    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3775   -0.8582    1.8231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    0.7521    0.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8725    0.4135    1.8625 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.4301   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    1.1572   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530    0.9171    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.5400    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.8041    0.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257   -1.5908   -1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -1.5885   -2.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005   -2.4335   -1.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137    1.9795   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707    0.6839   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355    1.5813   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    0.7894    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -0.8505   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.6796    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903   -0.2284    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -1.3286    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.7597   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    1.8344    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    1.1303    2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.5543    2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.6559   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525   -0.6692   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512    0.9109   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    2.2649   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.2766    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107    1.5277   -0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1554    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   -0.8168   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    0.0444    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245   -1.6105    0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -2.3460   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  1
  5 26  1  0
  8 27  1  6
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
K-V	ChEBI
KV	ChEBI
L-Lys-L-val	ChEBI
Lysyl-valine	HMDB
K-V Dipeptide	HMDB
KV Dipeptide	HMDB
L-Lysyl-L-valine	HMDB
Lys-val	HMDB
Lysine valine dipeptide	HMDB
Lysine-valine dipeptide	HMDB
N-L-Lysyl-L-valine	HMDB
N-Lysylvaline	HMDB
Lysylvaline	ChEBI

Chemical Formula

C₁₁H₂₃N₃O₃

Average Molecular Weight

245.323

Monoisotopic Molecular Weight

245.173941613

IUPAC Name

(2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoic acid

Traditional Name

(2S)-2-[(2S)-2,6-diaminohexanamido]-3-methylbutanoic acid

CAS Registry Number

20556-11-0

SMILES

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

InChI Identifier

InChI=1S/C11H23N3O3/c1-7(2)9(11(16)17)14-10(15)8(13)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1

InChI Key

YQAIUOWPSUOINN-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
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty amide
N-acyl-amine
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Amine
Organonitrogen compound
Organooxygen compound
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73607 )

Ontology

Not Available

Feces (PMID: 27275383)

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	-2.76	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.8 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.82	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	8	ChemAxon
Refractivity	64.1 m³·mol⁻¹	ChemAxon
Polarizability	27.28 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]+	162.971	30932474
DeepCCS	[M-H]-	160.613	30932474
DeepCCS	[M-2H]-	193.499	30932474
DeepCCS	[M+Na]+	169.064	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lysylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	3071.0	Standard polar	33892256
Lysylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2012.7	Standard non polar	33892256
Lysylvaline	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(O)=O	2093.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lysylvaline,1TMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C	2120.6	Semi standard non polar	33892256
Lysylvaline,1TMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O	2183.4	Semi standard non polar	33892256
Lysylvaline,1TMS,isomer #3	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O	2262.0	Semi standard non polar	33892256
Lysylvaline,1TMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2075.6	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2190.5	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2182.3	Standard non polar	33892256
Lysylvaline,2TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2256.8	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #2	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C)C(=O)O[Si](C)(C)C	2170.2	Standard non polar	33892256
Lysylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2091.1	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #3	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C	2114.3	Standard non polar	33892256
Lysylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2294.5	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #4	CC(C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2257.2	Standard non polar	33892256
Lysylvaline,2TMS,isomer #5	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2146.5	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #5	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2198.5	Standard non polar	33892256
Lysylvaline,2TMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2307.3	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #6	CC(C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2248.4	Standard non polar	33892256
Lysylvaline,2TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2186.8	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #7	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2221.8	Standard non polar	33892256
Lysylvaline,2TMS,isomer #8	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2419.2	Semi standard non polar	33892256
Lysylvaline,2TMS,isomer #8	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2263.8	Standard non polar	33892256
Lysylvaline,3TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2302.0	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #1	CC(C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2312.3	Standard non polar	33892256
Lysylvaline,3TMS,isomer #10	CC(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	2344.6	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #10	CC(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	2349.9	Standard non polar	33892256
Lysylvaline,3TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2154.6	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #2	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CCCCN)N[Si](C)(C)C)[Si](C)(C)C	2267.3	Standard non polar	33892256
Lysylvaline,3TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2314.1	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #3	CC(C)[C@H](NC(=O)[C@H](CCCCN)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2320.1	Standard non polar	33892256
Lysylvaline,3TMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2192.2	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #4	CC(C)[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CCCCN[Si](C)(C)C)[Si](C)(C)C	2275.7	Standard non polar	33892256
Lysylvaline,3TMS,isomer #5	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2391.9	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #5	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2311.3	Standard non polar	33892256
Lysylvaline,3TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2233.0	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #6	CC(C)[C@@H](C(=O)O)N(C(=O)[C@H](CCCCN[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2336.4	Standard non polar	33892256
Lysylvaline,3TMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2446.6	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #7	CC(C)[C@H](NC(=O)[C@H](CCCCN([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C)C(=O)O	2356.6	Standard non polar	33892256
Lysylvaline,3TMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2429.9	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #8	CC(C)[C@H](NC(=O)[C@H](CCCCN[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2375.4	Standard non polar	33892256
Lysylvaline,3TMS,isomer #9	CC(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	2287.5	Semi standard non polar	33892256
Lysylvaline,3TMS,isomer #9	CC(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	2327.0	Standard non polar	33892256
Lysylvaline,4TMS,isomer #1	CC(C)[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	2230.7	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #1	CC(C)[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	2383.9	Standard non polar	33892256
Lysylvaline,4TMS,isomer #2	CC(C)[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	2428.4	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #2	CC(C)[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	2394.5	Standard non polar	33892256
Lysylvaline,4TMS,isomer #3	CC(C)[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	2377.6	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #3	CC(C)[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	2427.7	Standard non polar	33892256
Lysylvaline,4TMS,isomer #4	CC(C)[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	2336.3	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #4	CC(C)[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	2402.7	Standard non polar	33892256
Lysylvaline,4TMS,isomer #5	CC(C)[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	2370.0	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #5	CC(C)[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	2398.2	Standard non polar	33892256
Lysylvaline,4TMS,isomer #6	CC(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	2400.4	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #6	CC(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	2429.0	Standard non polar	33892256
Lysylvaline,4TMS,isomer #7	CC(C)[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	2371.8	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #7	CC(C)[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	2454.4	Standard non polar	33892256
Lysylvaline,4TMS,isomer #8	CC(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	2602.1	Semi standard non polar	33892256
Lysylvaline,4TMS,isomer #8	CC(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	2468.7	Standard non polar	33892256
Lysylvaline,5TMS,isomer #1	CC(C)[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	2418.3	Semi standard non polar	33892256
Lysylvaline,5TMS,isomer #1	CC(C)[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	2468.0	Standard non polar	33892256
Lysylvaline,5TMS,isomer #2	CC(C)[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	2414.3	Semi standard non polar	33892256
Lysylvaline,5TMS,isomer #2	CC(C)[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	2493.4	Standard non polar	33892256
Lysylvaline,5TMS,isomer #3	CC(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[Si](C)(C)C	2598.7	Semi standard non polar	33892256
Lysylvaline,5TMS,isomer #3	CC(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[Si](C)(C)C	2507.3	Standard non polar	33892256
Lysylvaline,5TMS,isomer #4	CC(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	2601.9	Semi standard non polar	33892256
Lysylvaline,5TMS,isomer #4	CC(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	2546.7	Standard non polar	33892256
Lysylvaline,6TMS,isomer #1	CC(C)[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	2665.6	Semi standard non polar	33892256
Lysylvaline,6TMS,isomer #1	CC(C)[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	2586.7	Standard non polar	33892256
Lysylvaline,1TBDMS,isomer #1	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O[Si](C)(C)C(C)(C)C	2379.2	Semi standard non polar	33892256
Lysylvaline,1TBDMS,isomer #2	CC(C)[C@H](NC(=O)[C@H](CCCCN)N[Si](C)(C)C(C)(C)C)C(=O)O	2416.6	Semi standard non polar	33892256
Lysylvaline,1TBDMS,isomer #3	CC(C)[C@H](NC(=O)[C@@H](N)CCCCN[Si](C)(C)C(C)(C)C)C(=O)O	2500.3	Semi standard non polar	33892256
Lysylvaline,1TBDMS,isomer #4	CC(C)[C@@H](C(=O)O)N(C(=O)[C@@H](N)CCCCN)[Si](C)(C)C(C)(C)C	2330.4	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #1	CC(C)[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	2647.0	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #1	CC(C)[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	2545.1	Standard non polar	33892256
Lysylvaline,2TBDMS,isomer #2	CC(C)[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	2706.5	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #2	CC(C)[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	2556.4	Standard non polar	33892256
Lysylvaline,2TBDMS,isomer #3	CC(C)[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	2595.5	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #3	CC(C)[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	2504.7	Standard non polar	33892256
Lysylvaline,2TBDMS,isomer #4	CC(C)[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	2770.3	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #4	CC(C)[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	2595.6	Standard non polar	33892256
Lysylvaline,2TBDMS,isomer #5	CC(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	2644.6	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #5	CC(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	2544.6	Standard non polar	33892256
Lysylvaline,2TBDMS,isomer #6	CC(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	2731.0	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #6	CC(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	2597.7	Standard non polar	33892256
Lysylvaline,2TBDMS,isomer #7	CC(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	2670.8	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #7	CC(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	2579.0	Standard non polar	33892256
Lysylvaline,2TBDMS,isomer #8	CC(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	2842.3	Semi standard non polar	33892256
Lysylvaline,2TBDMS,isomer #8	CC(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	2600.1	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #1	CC(C)[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	2953.4	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #1	CC(C)[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	2811.0	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #10	CC(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	3019.8	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #10	CC(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	2842.2	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #2	CC(C)[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	2873.3	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #2	CC(C)[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	2780.3	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #3	CC(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[Si](C)(C)C(C)(C)C	2983.5	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #3	CC(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[Si](C)(C)C(C)(C)C	2808.0	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #4	CC(C)[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	2893.6	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #4	CC(C)[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	2804.2	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #5	CC(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[Si](C)(C)C(C)(C)C	3057.6	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #5	CC(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[Si](C)(C)C(C)(C)C	2822.0	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #6	CC(C)[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	2959.4	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #6	CC(C)[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	2810.6	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #7	CC(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)C(=O)O	3118.6	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #7	CC(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)C(=O)O	2861.3	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #8	CC(C)[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	3114.9	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #8	CC(C)[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	2858.0	Standard non polar	33892256
Lysylvaline,3TBDMS,isomer #9	CC(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	2960.8	Semi standard non polar	33892256
Lysylvaline,3TBDMS,isomer #9	CC(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	2818.8	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #1	CC(C)[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	3145.5	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #1	CC(C)[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	3003.7	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #2	CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3320.5	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #2	CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3049.0	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #3	CC(C)[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	3309.3	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #3	CC(C)[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	3048.0	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #4	CC(C)[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	3219.6	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #4	CC(C)[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	3039.3	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #5	CC(C)[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	3254.6	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #5	CC(C)[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	3059.1	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #6	CC(C)[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	3310.1	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #6	CC(C)[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	3064.1	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #7	CC(C)[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	3293.7	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #7	CC(C)[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	3064.7	Standard non polar	33892256
Lysylvaline,4TBDMS,isomer #8	CC(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	3432.6	Semi standard non polar	33892256
Lysylvaline,4TBDMS,isomer #8	CC(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	3100.7	Standard non polar	33892256
Lysylvaline,5TBDMS,isomer #1	CC(C)[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	3524.0	Semi standard non polar	33892256
Lysylvaline,5TBDMS,isomer #1	CC(C)[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	3257.1	Standard non polar	33892256
Lysylvaline,5TBDMS,isomer #2	CC(C)[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	3536.2	Semi standard non polar	33892256
Lysylvaline,5TBDMS,isomer #2	CC(C)[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	3264.7	Standard non polar	33892256
Lysylvaline,5TBDMS,isomer #3	CC(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[Si](C)(C)C(C)(C)C	3631.4	Semi standard non polar	33892256
Lysylvaline,5TBDMS,isomer #3	CC(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[Si](C)(C)C(C)(C)C	3292.6	Standard non polar	33892256
Lysylvaline,5TBDMS,isomer #4	CC(C)[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	3618.0	Semi standard non polar	33892256
Lysylvaline,5TBDMS,isomer #4	CC(C)[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	3318.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lysylvaline 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 - Lysylvaline 10V, Positive-QTOF	splash10-0f92-0980000000-327ce6e3ac249d4f3c39	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylvaline 20V, Positive-QTOF	splash10-0ugi-6920000000-8f23bfa504e3e4df8b8e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylvaline 40V, Positive-QTOF	splash10-0zfr-9500000000-cae1a910dcd0bffa1714	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylvaline 10V, Negative-QTOF	splash10-0006-0190000000-1e7c269c377237896efb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylvaline 20V, Negative-QTOF	splash10-004l-2910000000-98ef4eece4774d69f58b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lysylvaline 40V, Negative-QTOF	splash10-0006-9300000000-e9d6af65ff5fda299314	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	27275383	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

Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
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

FDB111987

KNApSAcK ID

Not Available

Chemspider ID

5360481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6992341

PDB ID

Not Available

ChEBI ID

73607

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

Belokrylov GA, Popova OYa, Sorochinskaya EI: Immuno-, phagocytosis-modulating and antitoxic properties of dipeptides are defined by the activity of their constituent amino acids. Int J Immunopharmacol. 1999 Dec;21(12):879-83. [PubMed:10606007 ]
Maillard N, Biswas R, Darbre T, Reymond JL: Combinatorial discovery of peptide dendrimer enzyme models hydrolyzing isobutyryl fluorescein. ACS Comb Sci. 2011 May 9;13(3):310-20. doi: 10.1021/co200006z. Epub 2011 Apr 13. [PubMed:21438622 ]

Showing metabocard for Lysylvaline (HMDB0028964)

MOL for HMDB0028964 (Lysylvaline)

3D MOL for HMDB0028964 (Lysylvaline)

3D SDF for HMDB0028964 (Lysylvaline)

3D-SDF for HMDB0028964 (Lysylvaline)

PDB for HMDB0028964 (Lysylvaline)

3D PDB for HMDB0028964 (Lysylvaline)

SMILES for HMDB0028964 (Lysylvaline)

INCHI for HMDB0028964 (Lysylvaline)

Structure for HMDB0028964 (Lysylvaline)

3D Structure for HMDB0028964 (Lysylvaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra