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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 09:43:17 UTC

Update Date

2021-09-24 09:43:17 UTC

HMDB ID

HMDB0304430

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-alpha-acetyl lysine methyl ester

Description

N-alpha-acetyl lysine methyl ester is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). N-alpha-acetyl lysine methyl ester can be found in a number of food items such as sesbania flower, rambutan, cloud ear fungus, and banana, which makes N-alpha-acetyl lysine methyl ester a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304430
     RDKit          3D
N-alpha-acetyl lysine methyl ester
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.2315    3.1836    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.8756    1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.9799    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    1.3685   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3930    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.4442   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    0.2253    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.0774   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.7203    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    0.1259    1.9766 N   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6616   -1.0837   -0.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.2689   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -2.9330   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -2.7680    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    3.8314    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    3.5876    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    3.2655    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.9526    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.0225   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.5220   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    1.3152    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.3016    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    0.4672   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.0098   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    0.6143    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.8149    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.6310   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -2.8213   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -2.3168   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -3.9838   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  CHG  1  10   1
M  RAD  1  10   2
M  END

  Mrv1533005141521462D          

 14 13  0  0  0  0            999 V2000
   -0.4125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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  CHG  1  14   1
M  RAD  1  14   2
M  END
> <DATABASE_ID>
HMDB0304430

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(CCCC[N+])NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6H2,1-2H3,(H,11,12)/q+1

> <INCHI_KEY>
PWYMVEZNECQGRS-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O3

> <MOLECULAR_WEIGHT>
200.237

> <EXACT_MASS>
200.115543803

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.355748639616174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-acetamido-6-methoxy-6-oxohexyl)azaniumyl

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.6381580382092789

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.523167481479948

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8005872622322756

> <JCHEM_POLAR_SURFACE_AREA>
78.46000000000001

> <JCHEM_REFRACTIVITY>
50.50030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-acetamido-6-methoxy-6-oxohexyl)ammonio

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304430
     RDKit          3D
N-alpha-acetyl lysine methyl ester
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.2315    3.1836    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.8756    1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.9799    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    1.3685   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3930    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.4442   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    0.2253    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.0774   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.7203    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    0.1259    1.9766 N   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6616   -1.0837   -0.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.2689   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -2.9330   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -2.7680    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    3.8314    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    3.5876    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    3.2655    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.9526    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.0225   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.5220   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    1.3152    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.3016    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    0.4672   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.0098   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    0.6143    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.8149    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.6310   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -2.8213   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -2.3168   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -3.9838   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  CHG  1  10   1
M  RAD  1  10   2
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -0.770   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   8.002   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.770   6.668   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.540   8.002   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.310   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.000   5.335   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.470   4.001   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0304430
HETATM    1  C1  UNL     1      -1.232   3.184   1.372  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.780   1.876   1.167  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.345   0.980   0.278  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.334   1.369  -0.393  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.831  -0.393   0.098  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.568  -0.444  -0.406  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.576   0.225   0.498  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.938   0.077  -0.155  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.031   0.720   0.678  1.00  0.00           C  
HETATM   10  N1  UNL     1       4.112   0.126   1.977  1.00  0.00           N1+
HETATM   11  N2  UNL     1      -1.662  -1.084  -0.901  1.00  0.00           N  
HETATM   12  C8  UNL     1      -2.349  -2.269  -0.591  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.171  -2.933  -1.614  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.273  -2.768   0.542  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.016   3.831   0.477  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.685   3.588   2.255  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.317   3.266   1.540  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.856  -0.953   1.065  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.607  -0.023  -1.431  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.868  -1.522  -0.449  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.397   1.315   0.626  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.622  -0.302   1.461  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.942   0.467  -1.178  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.193  -1.010  -0.218  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.969   0.614   0.078  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.868   1.815   0.795  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.702  -0.631  -1.850  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.633  -2.821  -2.595  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.099  -2.317  -1.734  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.408  -3.984  -1.388  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   11   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   11   12   27
CONECT   12   13   14   14
CONECT   13   28   29   30
END

HMDB0304430
     RDKit          3D
N-alpha-acetyl lysine methyl ester
 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.2315    3.1836    1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.8756    1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    0.9799    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    1.3685   -0.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.3930    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5682   -0.4442   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    0.2253    0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.0774   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.7203    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    0.1259    1.9766 N   0  0  0  0  0  1  0  0  0  0  0  0
   -1.6616   -1.0837   -0.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.2689   -0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -2.9330   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -2.7680    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    3.8314    0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848    3.5876    2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    3.2655    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.9526    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.0225   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.5220   -0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    1.3152    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.3016    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    0.4672   -1.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -1.0098   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9690    0.6143    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    1.8149    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019   -0.6310   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326   -2.8213   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -2.3168   -1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079   -3.9838   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 13 28  1  0
 13 29  1  0
 13 30  1  0
M  CHG  1  10   1
M  RAD  1  10   2
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₆N₂O₃

Average Molecular Weight

200.237

Monoisotopic Molecular Weight

200.115543803

IUPAC Name

(5-acetamido-6-methoxy-6-oxohexyl)azaniumyl

Traditional Name

(5-acetamido-6-methoxy-6-oxohexyl)ammonio

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCCC[N+])NC(C)=O

InChI Identifier

InChI=1S/C9H16N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6H2,1-2H3,(H,11,12)/q+1

InChI Key

PWYMVEZNECQGRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Acetamide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-1.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.46 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.5 m³·mol⁻¹	ChemAxon
Polarizability	21.36 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
AllCCS	[M+H]+	143.55	32859911
AllCCS	[M+H-H2O]+	139.965	32859911
AllCCS	[M+Na]+	147.84	32859911
AllCCS	[M+NH4]+	146.881	32859911
AllCCS	[M-H]-	146.722	32859911
AllCCS	[M+Na-2H]-	147.801	32859911
AllCCS	[M+HCOO]-	149.072	32859911
DeepCCS	[M+H]+	143.635	30932474
DeepCCS	[M-H]-	141.109	30932474
DeepCCS	[M-2H]-	177.014	30932474
DeepCCS	[M+Na]+	152.484	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-alpha-acetyl lysine methyl ester,1TMS,isomer #1	COC(=O)C(CCCC[N+])N(C(C)=O)[Si](C)(C)C	1659.2	Semi standard non polar	33892256
N-alpha-acetyl lysine methyl ester,1TMS,isomer #1	COC(=O)C(CCCC[N+])N(C(C)=O)[Si](C)(C)C	1617.7	Standard non polar	33892256
N-alpha-acetyl lysine methyl ester,1TMS,isomer #1	COC(=O)C(CCCC[N+])N(C(C)=O)[Si](C)(C)C	2275.5	Standard polar	33892256
N-alpha-acetyl lysine methyl ester,1TBDMS,isomer #1	COC(=O)C(CCCC[N+])N(C(C)=O)[Si](C)(C)C(C)(C)C	1929.5	Semi standard non polar	33892256
N-alpha-acetyl lysine methyl ester,1TBDMS,isomer #1	COC(=O)C(CCCC[N+])N(C(C)=O)[Si](C)(C)C(C)(C)C	1859.3	Standard non polar	33892256
N-alpha-acetyl lysine methyl ester,1TBDMS,isomer #1	COC(=O)C(CCCC[N+])N(C(C)=O)[Si](C)(C)C(C)(C)C	2325.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-alpha-acetyl lysine methyl ester 10V, Positive-QTOF	splash10-0udr-0950000000-a3e8f4bd13abc000a86c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-alpha-acetyl lysine methyl ester 20V, Positive-QTOF	splash10-000l-3900000000-e1629fdfbdbbe9b84360	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-alpha-acetyl lysine methyl ester 40V, Positive-QTOF	splash10-000w-9200000000-d032081a299fe0df3de0	2019-02-23	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

FDB031045

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for N-alpha-acetyl lysine methyl ester (HMDB0304430)

MOL for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

3D MOL for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

3D SDF for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

3D-SDF for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

PDB for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

3D PDB for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

SMILES for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

INCHI for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

Structure for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

3D Structure for HMDB0304430 (N-alpha-acetyl lysine methyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra