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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:39:53 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033891

Secondary Accession Numbers

HMDB33891

Metabolite Identification

Common Name

N6-Acetyl-5S-hydroxy-L-lysine

Description

N6-Acetyl-5S-hydroxy-L-lysine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). N6-Acetyl-5S-hydroxy-L-lysine has been detected, but not quantified in, root vegetables. This could make N6-acetyl-5S-hydroxy-L-lysine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N6-Acetyl-5S-hydroxy-L-lysine.

Structure

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

HMDB0033891
     RDKit          3D
N6-Acetyl-5S-hydroxy-L-lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.8162    0.2510    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.2676   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    0.8858   -1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.4024    0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.3947   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -1.1649    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.6127    1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.2639   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.0494   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.9200   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    2.1442   -0.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    0.2549    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.7594    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.9310    1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.0951    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    1.2143    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -0.5611   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.8981    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.7129   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.6698   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -2.2191    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.0013    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.9264   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.7921   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.6544   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0576   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.1745    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    2.3062   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.9014   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -1.6124    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
M  END


  Mrv0541 02241208292D          

 14 13  0  0  0  0            999 V2000
    1.8750   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828   -1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.5841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3991    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    1.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033891

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCC(O)CCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)

> <INCHI_KEY>
FVTTTYGNCVTXEI-UHFFFAOYSA-N

> <FORMULA>
C8H16N2O4

> <MOLECULAR_WEIGHT>
204.2236

> <EXACT_MASS>
204.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.85683492671645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-acetamido-5-hydroxyhexanoic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-4.228801849470131

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817537545400324

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2347229336997496

> <JCHEM_PKA_STRONGEST_BASIC>
9.223682662362721

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
48.6148

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-acetamido-5-hydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033891
     RDKit          3D
N6-Acetyl-5S-hydroxy-L-lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.8162    0.2510    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.2676   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    0.8858   -1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.4024    0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.3947   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -1.1649    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.6127    1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.2639   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.0494   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.9200   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    2.1442   -0.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    0.2549    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.7594    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.9310    1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.0951    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    1.2143    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -0.5611   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.8981    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.7129   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.6698   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -2.2191    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.0013    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.9264   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.7921   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.6544   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0576   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.1745    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    2.3062   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.9014   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -1.6124    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.500  -2.007   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.122  -1.319   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.746  -2.007   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.500   0.402   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.500  -1.319   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      -2.581  -2.811   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.237  -2.007   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.319  -2.467   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.500   1.090   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.122   0.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.746   1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.745   0.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.122   1.090   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.122   2.811   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2                                                            
CONECT    4    5   13                                                       
CONECT    5    4    7                                                       
CONECT    6    7                                                            
CONECT    7    5    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0033891
HETATM    1  C1  UNL     1      -4.816   0.251   0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.559   0.268  -0.423  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.530   0.886  -1.531  1.00  0.00           O  
HETATM    4  N1  UNL     1      -2.412  -0.402   0.067  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.194  -0.395  -0.681  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.086  -1.165   0.010  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.181  -0.613   1.244  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.145  -1.264  -0.816  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.731   0.049  -1.181  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.189   0.920  -0.046  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.713   2.144  -0.704  1.00  0.00           N  
HETATM   12  C8  UNL     1       3.342   0.255   0.631  1.00  0.00           C  
HETATM   13  O3  UNL     1       4.502   0.759   0.591  1.00  0.00           O  
HETATM   14  O4  UNL     1       3.227  -0.931   1.331  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.540   0.095   1.444  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.356   1.214   0.224  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.489  -0.561  -0.004  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.468  -0.898   0.976  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.338  -0.713  -1.720  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.839   0.670  -0.724  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.466  -2.219   0.160  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.539   0.001   1.536  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.912  -1.926  -0.340  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.903  -1.792  -1.785  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.020   0.654  -1.825  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.631  -0.058  -1.859  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.430   1.174   0.683  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.698   2.306  -0.450  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.064   2.901  -0.467  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.946  -1.612   1.414  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7    8   21
CONECT    7   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   12   27
CONECT   11   28   29
CONECT   12   13   13   14
CONECT   14   30
END

HMDB0033891
     RDKit          3D
N6-Acetyl-5S-hydroxy-L-lysine
 30 29  0  0  0  0  0  0  0  0999 V2000
   -4.8162    0.2510    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.2676   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302    0.8858   -1.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4117   -0.4024    0.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.3947   -0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -1.1649    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -0.6127    1.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1447   -1.2639   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.0494   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887    0.9200   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    2.1442   -0.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    0.2549    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    0.7594    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2266   -0.9310    1.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.0951    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563    1.2143    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4893   -0.5611   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -0.8981    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.7129   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.6698   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -2.2191    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    0.0013    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -1.9264   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -1.7921   -1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.6544   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.0576   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.1745    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976    2.3062   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0644    2.9014   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -1.6124    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-5-hydroxy-6-[(1-hydroxyethylidene)amino]hexanoate	Generator

Chemical Formula

C₈H₁₆N₂O₄

Average Molecular Weight

204.2236

Monoisotopic Molecular Weight

204.11100701

IUPAC Name

2-amino-6-acetamido-5-hydroxyhexanoic acid

Traditional Name

2-amino-6-acetamido-5-hydroxyhexanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NCC(O)CCC(N)C(O)=O

InChI Identifier

InChI=1S/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)

InChI Key

FVTTTYGNCVTXEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
Acetamide
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033891)
Cytoplasm (HMDB: HMDB0033891)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033891)

Source

Exogenous

Food

Food (HMDB: HMDB0033891)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0033891)

Not Available

Nutrient (HMDB: HMDB0033891)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	56 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.2	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.61 m³·mol⁻¹	ChemAxon
Polarizability	20.86 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
DarkChem	[M+H]+	148.74	31661259
DarkChem	[M-H]-	142.237	31661259
DeepCCS	[M+H]+	142.006	30932474
DeepCCS	[M-H]-	138.179	30932474
DeepCCS	[M-2H]-	175.733	30932474
DeepCCS	[M+Na]+	151.272	30932474
AllCCS	[M+H]+	145.7	32859911
AllCCS	[M+H-H2O]+	142.1	32859911
AllCCS	[M+NH4]+	149.0	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	144.9	32859911
AllCCS	[M+HCOO]-	146.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N6-Acetyl-5S-hydroxy-L-lysine	CC(=O)NCC(O)CCC(N)C(O)=O	3038.3	Standard polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine	CC(=O)NCC(O)CCC(N)C(O)=O	1848.0	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine	CC(=O)NCC(O)CCC(N)C(O)=O	2281.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N6-Acetyl-5S-hydroxy-L-lysine,1TMS,isomer #1	CC(=O)NCC(CCC(N)C(=O)O)O[Si](C)(C)C	2006.2	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,1TMS,isomer #2	CC(=O)NCC(O)CCC(N)C(=O)O[Si](C)(C)C	2002.2	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,1TMS,isomer #3	CC(=O)NCC(O)CCC(N[Si](C)(C)C)C(=O)O	2067.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,1TMS,isomer #4	CC(=O)N(CC(O)CCC(N)C(=O)O)[Si](C)(C)C	2002.6	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TMS,isomer #1	CC(=O)NCC(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1983.2	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TMS,isomer #2	CC(=O)NCC(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2069.1	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TMS,isomer #3	CC(=O)N(CC(CCC(N)C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2035.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TMS,isomer #4	CC(=O)NCC(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2075.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TMS,isomer #5	CC(=O)N(CC(O)CCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1953.3	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TMS,isomer #6	CC(=O)N(CC(O)CCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2080.4	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TMS,isomer #7	CC(=O)NCC(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2242.0	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #1	CC(=O)NCC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2039.1	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #1	CC(=O)NCC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2085.7	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #2	CC(=O)N(CC(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2006.7	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #2	CC(=O)N(CC(CCC(N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2102.5	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #3	CC(=O)N(CC(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2095.0	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #3	CC(=O)N(CC(CCC(N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2107.0	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #4	CC(=O)NCC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2247.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #4	CC(=O)NCC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2137.4	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #5	CC(=O)N(CC(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2038.1	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #5	CC(=O)N(CC(O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2106.4	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #6	CC(=O)NCC(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2233.3	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #6	CC(=O)NCC(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2094.4	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #7	CC(=O)N(CC(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2217.2	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TMS,isomer #7	CC(=O)N(CC(O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2197.7	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #1	CC(=O)N(CC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2069.2	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #1	CC(=O)N(CC(CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2164.3	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #2	CC(=O)NCC(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2211.1	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #2	CC(=O)NCC(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2186.6	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #3	CC(=O)N(CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2269.4	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #3	CC(=O)N(CC(CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2226.2	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #4	CC(=O)N(CC(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2208.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TMS,isomer #4	CC(=O)N(CC(O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2216.0	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,5TMS,isomer #1	CC(=O)N(CC(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2266.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,5TMS,isomer #1	CC(=O)N(CC(CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2267.7	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,1TBDMS,isomer #1	CC(=O)NCC(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C	2264.6	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,1TBDMS,isomer #2	CC(=O)NCC(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C	2266.5	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,1TBDMS,isomer #3	CC(=O)NCC(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O	2330.6	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,1TBDMS,isomer #4	CC(=O)N(CC(O)CCC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2223.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TBDMS,isomer #1	CC(=O)NCC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2452.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TBDMS,isomer #2	CC(=O)NCC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	2545.5	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TBDMS,isomer #3	CC(=O)N(CC(CCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2512.0	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TBDMS,isomer #4	CC(=O)NCC(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2561.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TBDMS,isomer #5	CC(=O)N(CC(O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2430.6	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TBDMS,isomer #6	CC(=O)N(CC(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2549.7	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,2TBDMS,isomer #7	CC(=O)NCC(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2662.2	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #1	CC(=O)NCC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2687.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #1	CC(=O)NCC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2677.4	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #2	CC(=O)N(CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2684.1	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #2	CC(=O)N(CC(CCC(N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2713.8	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #3	CC(=O)N(CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2790.7	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #3	CC(=O)N(CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2707.4	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #4	CC(=O)NCC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2880.1	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #4	CC(=O)NCC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2701.6	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #5	CC(=O)N(CC(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2711.8	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #5	CC(=O)N(CC(O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2722.1	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #6	CC(=O)NCC(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2917.7	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #6	CC(=O)NCC(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2699.4	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #7	CC(=O)N(CC(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2869.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,3TBDMS,isomer #7	CC(=O)N(CC(O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2760.2	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #1	CC(=O)N(CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2935.8	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #1	CC(=O)N(CC(CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.1	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #2	CC(=O)NCC(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3082.0	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #2	CC(=O)NCC(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2909.2	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #3	CC(=O)N(CC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3124.0	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #3	CC(=O)N(CC(CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2938.9	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #4	CC(=O)N(CC(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3078.6	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,4TBDMS,isomer #4	CC(=O)N(CC(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2963.4	Standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,5TBDMS,isomer #1	CC(=O)N(CC(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3311.9	Semi standard non polar	33892256
N6-Acetyl-5S-hydroxy-L-lysine,5TBDMS,isomer #1	CC(=O)N(CC(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9400000000-07f028b84ec84d4d0f81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine GC-MS (2 TMS) - 70eV, Positive	splash10-008l-9441000000-ca83b9f3dfa1dfc7f65a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 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 - N6-Acetyl-5S-hydroxy-L-lysine 10V, Positive-QTOF	splash10-052u-0900000000-427a064fd6bf9617dbfd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 20V, Positive-QTOF	splash10-00kf-0900000000-b75d16c376f60c7fe45d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 40V, Positive-QTOF	splash10-0006-6900000000-2bee99ca331b370ed675	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 10V, Negative-QTOF	splash10-0udi-2970000000-2d3b823922d9732cc236	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 20V, Negative-QTOF	splash10-06rf-4910000000-abbae2e9fd1b1d15c2b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 40V, Negative-QTOF	splash10-052f-9100000000-77c3be34b952f593d6c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 10V, Negative-QTOF	splash10-000i-1900000000-6dd6163e2f84f0472cf4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 20V, Negative-QTOF	splash10-06r6-3900000000-15760ef90ed045ab0ef7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 40V, Negative-QTOF	splash10-0a4l-9000000000-56b6a270af0b17760da6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 10V, Positive-QTOF	splash10-0a4r-0950000000-de7afe9f6e03438b5afa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 20V, Positive-QTOF	splash10-00di-8910000000-73c668c8cf0203212688	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N6-Acetyl-5S-hydroxy-L-lysine 40V, Positive-QTOF	splash10-0ab9-9200000000-3e110bdcef8b8d6c7c9a	2021-09-24	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

Cytoplasm
Extracellular

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

FDB012086

KNApSAcK ID

Not Available

Chemspider ID

35013672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87253536

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N6-Acetyl-5S-hydroxy-L-lysine (HMDB0033891)

MOL for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

3D MOL for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

3D SDF for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

3D-SDF for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

PDB for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

3D PDB for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

SMILES for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

INCHI for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

Structure for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

3D Structure for HMDB0033891 (N6-Acetyl-5S-hydroxy-L-lysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra