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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-28 06:40:34 UTC

Update Date

2021-08-28 06:40:34 UTC

HMDB ID

HMDB0242186

Secondary Accession Numbers

None

Metabolite Identification

Common Name

n2-Acetyl,n6-methyllysine

Description

n2-Acetyl,n6-methyllysine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on n2-Acetyl,n6-methyllysine.

Structure

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

HMDB0242186
     RDKit          3D
n2-Acetyl,n6-methyllysine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4099   -0.0480    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.0155    0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.7469   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    0.5119   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.4684    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -0.6528    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.5342   -0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9095    0.6939   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.1118   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    2.5269   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    0.4495   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.7321   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -1.6825    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -3.0037   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -0.4300    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.8520    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1857   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -1.1667    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -0.6649   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.6191   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.3357   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.7171   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    1.4304    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    0.2829    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.6042    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.6433    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -0.5407   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    3.1658   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    2.9021   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    2.4943    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.6635   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -3.7073    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  6
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
M  END


  Mrv1652308282101352D          

 15 14  0  0  1  0            999 V2000
    5.4009    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    0.7796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    1.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -0.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.1559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  4  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
  8 11  1  1  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0242186

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CCCCNC)(N=C(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14)5-3-4-6-10-2/h8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1

> <INCHI_KEY>
MKWKYAGEJHBUOX-QMMMGPOBSA-N

> <FORMULA>
C9H18N2O3

> <MOLECULAR_WEIGHT>
202.254

> <EXACT_MASS>
202.131742448

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.8629026059446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-hydroxyethylidene)amino]-6-(methylamino)hexanoic acid

> <JCHEM_LOGP>
-2.1625930083029408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.384871928095062

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0106219100623015

> <JCHEM_PKA_STRONGEST_BASIC>
10.54461654622383

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
52.549600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1-hydroxyethylidene)amino]-6-(methylamino)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242186
     RDKit          3D
n2-Acetyl,n6-methyllysine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4099   -0.0480    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.0155    0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.7469   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    0.5119   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.4684    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -0.6528    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.5342   -0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9095    0.6939   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.1118   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    2.5269   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    0.4495   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.7321   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -1.6825    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -3.0037   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -0.4300    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.8520    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1857   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -1.1667    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -0.6649   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.6191   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.3357   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.7171   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    1.4304    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    0.2829    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.6042    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.6433    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -0.5407   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    3.1658   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    2.9021   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    2.4943    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.6635   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -3.7073    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  6
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
M  END

HEADER    PROTEIN                                 28-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-AUG-21         0                                  
HETATM    1  C   UNK     0      10.082   3.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.008  -1.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.033   0.582   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.520   0.873   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.041   1.746   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.512  -0.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.073   2.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.553   1.455   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.057   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       7.561   2.619   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       9.578   0.873   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.569  -0.291   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.049  -1.164   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       5.545   0.291   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4   10                                                       
CONECT    7    1   11   12                                                  
CONECT    8    5    9   11   15                                             
CONECT    9    8   13   14                                                  
CONECT   10    2    6                                                       
CONECT   11    7    8                                                       
CONECT   12    7                                                            
CONECT   13    9                                                            
CONECT   14    9                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0242186
HETATM    1  C1  UNL     1       4.410  -0.048   0.159  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.326  -1.015   0.150  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.360  -0.747  -0.879  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.574   0.512  -0.628  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.803   0.468   0.656  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.200  -0.653   0.700  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.242  -0.534  -0.422  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.910   0.694  -0.254  1.00  0.00           N  
HETATM    9  C7  UNL     1      -3.032   1.112  -0.638  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.373   2.527  -0.233  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.986   0.450  -1.375  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.111  -1.732  -0.270  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.338  -1.683   0.008  1.00  0.00           O  
HETATM   14  O3  UNL     1      -1.580  -3.004  -0.436  1.00  0.00           O  
HETATM   15  H1  UNL     1       5.251  -0.430   0.761  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.030   0.852   0.704  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.763   0.186  -0.852  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.925  -1.167   1.092  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.893  -0.665  -1.832  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.675  -1.619  -0.939  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.324   1.336  -0.519  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.935   0.717  -1.504  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.308   1.430   0.890  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.523   0.283   1.479  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.782  -0.604   1.640  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.240  -1.643   0.614  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.739  -0.541  -1.411  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.514   3.166  -0.560  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.269   2.902  -0.734  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.466   2.494   0.876  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.986   0.664  -1.251  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.813  -3.707   0.261  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   12   27
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   28   29   30
CONECT   11   31
CONECT   12   13   13   14
CONECT   14   32
END

HMDB0242186
     RDKit          3D
n2-Acetyl,n6-methyllysine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.4099   -0.0480    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262   -1.0155    0.1497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.7469   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    0.5119   -0.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.4684    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -0.6528    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.5342   -0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9095    0.6939   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    1.1118   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3731    2.5269   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9860    0.4495   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.7321   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -1.6825    0.0076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -3.0037   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507   -0.4300    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.8520    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    0.1857   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -1.1667    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8933   -0.6649   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.6191   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    1.3357   -0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.7171   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    1.4304    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    0.2829    1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -0.6042    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400   -1.6433    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -0.5407   -1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    3.1658   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2692    2.9021   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    2.4943    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    0.6635   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129   -3.7073    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  6
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 14 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₈N₂O₃

Average Molecular Weight

202.254

Monoisotopic Molecular Weight

202.131742448

IUPAC Name

(2S)-2-[(1-hydroxyethylidene)amino]-6-(methylamino)hexanoic acid

Traditional Name

(2S)-2-[(1-hydroxyethylidene)amino]-6-(methylamino)hexanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](CCCCNC)(N=C(C)O)C(O)=O

InChI Identifier

InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14)5-3-4-6-10-2/h8,10H,3-6H2,1-2H3,(H,11,12)(H,13,14)/t8-/m0/s1

InChI Key

MKWKYAGEJHBUOX-QMMMGPOBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid 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

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Amino acid
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	-2.2	ChemAxon
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	52.55 m³·mol⁻¹	ChemAxon
Polarizability	21.86 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
DeepCCS	[M+H]+	142.789	30932474
DeepCCS	[M-H]-	140.396	30932474
DeepCCS	[M-2H]-	175.989	30932474
DeepCCS	[M+Na]+	150.516	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n2-Acetyl,n6-methyllysine	[H][C@@](CCCCNC)(N=C(C)O)C(O)=O	2401.7	Standard polar	33892256
n2-Acetyl,n6-methyllysine	[H][C@@](CCCCNC)(N=C(C)O)C(O)=O	1827.8	Standard non polar	33892256
n2-Acetyl,n6-methyllysine	[H][C@@](CCCCNC)(N=C(C)O)C(O)=O	1679.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n2-Acetyl,n6-methyllysine,3TMS,isomer #1	CC(=N[C@@H](CCCCN(C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1976.4	Semi standard non polar	33892256
n2-Acetyl,n6-methyllysine,3TMS,isomer #1	CC(=N[C@@H](CCCCN(C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	1920.4	Standard non polar	33892256
n2-Acetyl,n6-methyllysine,3TMS,isomer #1	CC(=N[C@@H](CCCCN(C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2105.3	Standard polar	33892256
n2-Acetyl,n6-methyllysine,3TBDMS,isomer #1	CC(=N[C@@H](CCCCN(C)[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	2619.1	Semi standard non polar	33892256
n2-Acetyl,n6-methyllysine,3TBDMS,isomer #1	CC(=N[C@@H](CCCCN(C)[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	2506.6	Standard non polar	33892256
n2-Acetyl,n6-methyllysine,3TBDMS,isomer #1	CC(=N[C@@H](CCCCN(C)[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	2455.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - n2-Acetyl,n6-methyllysine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-520c0f52ca0d0c5a7048	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n2-Acetyl,n6-methyllysine 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 - n2-Acetyl,n6-methyllysine 10V, Positive-QTOF	splash10-0udi-0890000000-7ffbae9f9da9e207f93e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n2-Acetyl,n6-methyllysine 20V, Positive-QTOF	splash10-03di-3900000000-2a4e82b92d5039162ae1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n2-Acetyl,n6-methyllysine 40V, Positive-QTOF	splash10-00dl-9000000000-295c1fd13ef69ad53695	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n2-Acetyl,n6-methyllysine 10V, Negative-QTOF	splash10-0a59-0920000000-c101499b9bf95cf2560b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n2-Acetyl,n6-methyllysine 20V, Negative-QTOF	splash10-0pb9-1930000000-da0d02ac82ad087c9173	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n2-Acetyl,n6-methyllysine 40V, Negative-QTOF	splash10-01ox-9800000000-deb6792eb69e3c511458	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62887367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131864122

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for n2-Acetyl,n6-methyllysine (HMDB0242186)

MOL for HMDB0242186 (n2-Acetyl,n6-methyllysine)

3D MOL for HMDB0242186 (n2-Acetyl,n6-methyllysine)

3D SDF for HMDB0242186 (n2-Acetyl,n6-methyllysine)

3D-SDF for HMDB0242186 (n2-Acetyl,n6-methyllysine)

PDB for HMDB0242186 (n2-Acetyl,n6-methyllysine)

3D PDB for HMDB0242186 (n2-Acetyl,n6-methyllysine)

SMILES for HMDB0242186 (n2-Acetyl,n6-methyllysine)

INCHI for HMDB0242186 (n2-Acetyl,n6-methyllysine)

Structure for HMDB0242186 (n2-Acetyl,n6-methyllysine)

3D Structure for HMDB0242186 (n2-Acetyl,n6-methyllysine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra